#### component 1: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.113 88 SUB862 CC1C(O)CCC1 0.113 88 SUB841 CC1CC(O)CC1 0.113 121 SUB243 >= 1 saturated or aromatic carbon-only ring size 9 0.105 140 SUB861 CC1C(C)CCC1 0.102 747 SUB699 O-C-C-C-C-C-C-C 0.101 196 SUB250 >= 1 saturated or aromatic carbon-only ring size 10 0.101 261 SUB777 CC1CCC(C)CC1 0.101 84 SUB253 >= 1 unsaturated non-aromatic carbon-only ring size 10 0.1 235 SUB712 C-C(C)(C)-C-C 0.099 242 SUB335 C(~C)(~C)(~C)(~C) 0.098 98 SUB840 CC1CC(C)CC1 0.097 309 SUB798 CC1CC(C)CCC1 0.097 157 SUB145 >= 1 saturated or aromatic carbon-only ring size 5 0.096 1033 SUB697 C-C-C-C-C-C-C-C 0.096 402 SUB700 O-C-C-C-C-C(C)-C 0.094 346 SUB819 CC1C(C)CCCC1 0.093 930 SUB690 O-C-C-C-C-C-C 0.09 736 SUB698 C-C-C-C-C-C(C)-C 0.088 129 SUB183 >= 1 unsaturated non-aromatic carbon-only ring size 6 0.087 160 SUB338 C(~C)(~C)(~C)(~O) 0.086 1277 SUB689 C-C-C-C-C-C-C 0.083 566 SUB193 >= 3 any ring size 6 0.082 688 SUB187 >= 2 saturated or aromatic carbon-only ring size 6 0.082 253 SUB433 C(-C)(-C)(=O) 0.08 1488 SUB680 C-C-C-C-C-C 0.08 434 SUB249 >= 1 any ring size 10 0.079 1265 SUB711 C-C-C(C)-C-C 0.079 624 SUB713 C-C(C)-C(C)-C 0.077 1267 SUB710 C-C(C)-C-C-C 0.077 330 SUB778 CC1CCC(O)CC1 0.074 1275 SUB180 >= 1 saturated or aromatic carbon-only ring size 6 0.072 1361 SUB661 C-C=C-C-C 0.072 1024 SUB13 >= 16 C 0.072 1361 SUB679 C-C-C=C-C 0.072 21 SUB461 C-C-C#C 0.071 486 SUB336 C(~C)(~C)(~C)(~H) 0.071 1317 SUB709 C-C(C)-C-C 0.071 1376 SUB525 C-C=C-C 0.069 272 SUB799 CC1CC(O)CCC1 0.064 18 SUB429 C(#C)(-H) 0.063 1372 SUB641 C=C-C-C-C 0.063 27 SUB428 C(#C)(-C) 0.063 1219 SUB375 C(~H)(~H)(~H) 0.063 27 SUB418 C#C 0.062 1373 SUB334 C(~C)(~C)(~C) 0.062 1387 SUB491 C-C-C=C 0.062 1242 SUB431 C(-C)(-C)(=C) 0.062 1387 SUB557 C=C-C-C 0.061 1191 SUB3 >= 16 H 0.061 202 SUB194 >= 3 saturated or aromatic carbon-only ring size 6 0.06 1375 SUB435 C(-C)(-H)(=C) 0.057 249 SUB715 Cc1ccc(O)cc1 0.057 686 SUB574 O-C-C=C 0.057 1041 SUB186 >= 2 any ring size 6 0.055 234 SUB820 CC1C(O)CCCC1 0.055 679 SUB705 O=C-C-C-C-C-C-C 0.054 663 SUB620 O-C-C=C-C 0.053 369 SUB668 C=C-C-O-[#1] 0.053 1109 SUB681 O-C-C-C-C-C 0.053 1033 SUB342 C(~C)(~C)(~O) 0.053 1426 SUB447 C(-H)(=C) 0.052 455 SUB607 O-C:C-C-C 0.052 673 SUB642 O-C-C-C=C 0.052 730 SUB693 O=C-C-C-C-C-C 0.052 612 SUB656 O-C-C-C:C 0.052 474 SUB672 O=C-C=C-C 0.051 465 SUB382 C(~O)(:C) 0.051 452 SUB652 O-C:C:C-C 0.051 1331 SUB600 [#1]-C-C=C-[#1] 0.051 463 SUB542 O-C:C-C 0.05 194 SUB736 Cc1cc(O)ccc1 0.05 591 SUB549 O-C-C:C 0.05 579 SUB575 O-C-C:C-C 0.05 448 SUB383 C(~O)(:C)(:C) 0.049 484 SUB499 O-C=C-C 0.048 1185 SUB638 O-C-C-C-C 0.047 420 SUB543 O-C:C-[#1] 0.047 178 SUB591 C-C:C-O-[#1] 0.044 30 SUB720 Oc1ccc(O)cc1 0.044 1592 SUB12 >= 8 C 0.043 117 SUB706 O=C-C-C-C-C(O)-C 0.042 232 SUB756 Cc1c(C)cccc1 0.042 417 SUB667 C=C-C-O-C 0.042 417 SUB595 C-O-C-C=C 0.041 330 SUB566 C:C-O-C 0.041 328 SUB627 C-O-C:C-C 0.041 328 SUB590 C-C:C-O-C 0.041 377 SUB605 C-O-C-C:C 0.039 842 SUB685 O=C-C-C-C-C 0.039 1727 SUB2 >= 8 H 0.039 1657 SUB583 C-C-C-C-C 0.038 340 SUB477 C-O-C=C 0.036 10 SUB742 Oc1cc(S)ccc1 0.036 1559 SUB179 >= 1 any ring size 6 0.036 1 SUB124 >= 2 saturated or aromatic carbon-only ring size 3 0.036 10 SUB805 OC1CC(S)CCC1 0.035 1507 SUB442 C(-C)(=C) 0.035 1513 SUB417 C=C 0.034 44 SUB783 OC1CCC(O)CC1 0.033 192 SUB463 O-C-C=O # positive weight on protein domain 0.393 1 PF02159 Oestrogen receptor 0.35 26 PF00105 Zinc finger, C4 type (two domains), 0.348 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.2 2 PF00191 Annexin 0.19 1 PF02155 Glucocorticoid receptor 0.17 1 PF02161 Progesterone receptor 0.137 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.127 1 PF08070 DTHCT (NUC029), region 0.127 1 PF00204 DNA gyrase B 0.127 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.119 4 PF03098 Animal haem peroxidase 0.117 1 PF02166 Androgen receptor 0.113 2 PF00273 Serum albumin family 0.105 8 PF00079 Serpin (serine protease inhibitor), 0.098 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.097 1 PF01735 Lysophospholipase catalytic domain 0.085 1 PF00576 HIUase/Transthyretin family 0.079 9 PF00209 Sodium:neurotransmitter symporter family 0.068 1 PF12497 Estrogen receptor beta 0.066 1 PF00976 Corticotropin ACTH domain 0.066 1 PF08035 Opioids neuropeptide 0.066 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.063 2 PF11825 Protein of unknown function (DUF3345), 0.052 2 PF07884 Vitamin K epoxide reductase family 0.051 6 PF00168 C2 domain 0.043 4 PF01477 PLAT/LH2 domain 0.043 2 PF00305 Lipoxygenase 0.042 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.041 14 PF00061 Lipocalin / cytosolic fatty-acid binding protein family 0.037 12 PF03953 Tubulin C-terminal domain 0.037 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.036 1 PF00097 Zinc finger, C3HC4 type (RING finger), 0.033 5 PF00650 CRAL/TRIO domain 0.033 5 PF03765 CRAL/TRIO, N-terminus 0.032 1 PF07648 Kazal-type serine protease inhibitor domain 0.03 3 PF00102 Protein-tyrosine phosphatase 0.029 9 PF00497 Bacterial extracellular solute-binding proteins, family 3 0.028 9 PF00048 Small cytokines (intecrine/chemokine), , interleukin-8 like 0.028 3 PF00135 Carboxylesterase 0.027 3 PF00643 B-box zinc finger 0.025 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.025 3 PF01401 Angiotensin-converting enzyme 0.024 1 PF00557 Metallopeptidase family M24 0.024 6 PF08763 Voltage gated calcium channel IQ domain 0.024 2 PF00989 PAS fold 0.024 2 PF00432 Prenyltransferase and squalene oxidase repeat 0.023 20 PF00067 Cytochrome P450 0.022 2 PF03137 Organic Anion Transporter Polypeptide (OATP), family 0.022 3 PF00027 Cyclic nucleotide-binding domain 0.022 2 PF08674 Acetylcholinesterase tetramerisation domain 0.022 3 PF01593 Flavin containing amine oxidoreductase 0.021 18 PF00060 Ligand-gated ion channel 0.019 2 PF04622 ERG2 and Sigma1 receptor like protein 0.019 1 PF01596 O-methyltransferase 0.019 1 PF03062 MBOAT family 0.019 1 PF00554 Rel homology domain (RHD), 0.019 5 PF00149 Calcineurin-like phosphoesterase 0.018 27 PF00089 Trypsin 0.018 3 PF00656 Caspase domain 0.018 3 PF10565 N-methyl D-aspartate receptor 2B3 C-terminus 0.018 2 PF00151 Lipase 0.017 1 PF00884 Sulfatase 0.017 1 PF08491 Squalene epoxidase 0.017 5 PF00625 Guanylate kinase 0.017 2 PF02544 3-oxo-5-alpha-steroid 4-dehydrogenase 0.017 29 PF00520 Ion transport protein 0.016 8 PF00413 Matrixin 0.016 6 PF01023 S-100/ICaBP type calcium binding domain 0.016 6 PF00092 von Willebrand factor type A domain 0.016 1 PF00340 Interleukin-1 / 18 0.016 4 PF00254 FKBP-type peptidyl-prolyl cis-trans isomerase 0.016 3 PF08441 Integrin alpha 0.016 1 PF02394 Interleukin-1 propeptide 0.015 1 PF00039 Fibronectin type I domain 0.015 2 PF00341 Platelet-derived growth factor (PDGF), 0.015 1 PF00031 Cystatin domain 0.015 1 PF00385 chromo (CHRromatin Organisation MOdifier), domain 0.015 1 PF00418 Tau and MAP protein, tubulin-binding repeat 0.015 1 PF08377 MAP2/Tau projection domain 0.014 1 PF01160 Vertebrate endogenous opioids neuropeptide 0.014 1 PF00212 Atrial natriuretic peptide 0.014 2 PF00040 Fibronectin type II domain 0.014 1 PF01429 Methyl-CpG binding domain 0.014 1 PF00918 Gastrin/cholecystokinin family 0.014 2 PF00357 Integrin alpha cytoplasmic region 0.014 1 PF09164 Vitamin D binding protein, domain III 0.013 7 PF01471 Putative peptidoglycan binding domain 0.013 31 PF01094 Receptor family ligand binding region 0.013 7 PF00045 Hemopexin 0.013 1 PF00377 Prion/Doppel alpha-helical domain 0.013 1 PF01187 Macrophage migration inhibitory factor (MIF), 0.013 1 PF01733 Nucleoside transporter 0.013 1 PF01588 Putative tRNA binding domain 0.012 1 PF02259 FAT domain 0.012 1 PF08771 Rapamycin binding domain 0.012 1 PF00032 Cytochrome b(C-terminal), /b6/petD 0.012 1 PF12549 Tyrosine hydroxylase N terminal 0.012 1 PF02260 FATC domain 0.012 1 PF00762 Ferrochelatase 0.012 1 PF00033 Cytochrome b(N-terminal), /b6/petB # high scoring drugs 16.869 1 9046 (8R,9S,13S,14S,17R)-3-(cyclopentoxy)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol 16.566 1 6291 (8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol 16.103 2 5991 (8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol 14.768 2 68873 spirenone 14.234 2 40976 (17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one 14.234 1 6230 (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one 14.234 3 13109 (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one 14.103 1 444033 lesonide 13.92 2 9642 ocinonide 13.901 2 9270 [(3S,8R,9S,10R,13S,14S,17R)-17-acetoxy-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 13.878 2 443958 inonide 13.746 2 6215 andone 13.73 3 82153 nisolide 13.716 1 63006 esonide 13.698 2 15209 randrenolide 13.657 1 5311066 dnacinolone 13.603 1 32798 [(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate 13.562 2 48175 [(6S,9R,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate 13.353 1 71414 [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-acetoxyacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate 13.353 3 443980 [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2,2-dimethylpropanoate 13.343 2 40973 (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-11-methylene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol 13.301 2 444025 chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate 13.295 1 52421 [2-(17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] propanoate 13.254 2 31307 (8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 13.22 3 54786 2-[[(2S,3S,3aR,9aR)-2-hydroxy-3-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-8-yl]oxy]acetic acid 13.164 3 444036 [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate 13.155 2 123620 (9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 13.126 2 636374 [(7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate 13.036 1 5756 (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol 13.016 2 9878 (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 12.967 6 5743 (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 12.967 1 5875 (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 12.967 2 9782 (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 12.943 3 5757 (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol 12.891 1 223368 (9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one 12.876 1 31378 (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one 12.836 1 150310 xymexrenone 12.836 2 6741 (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 12.836 1 5755 (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 12.745 5 5754 (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one 12.736 2 20469 (8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 12.596 1 104741 (7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol 12.581 4 5870 (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one 12.502 2 6446 (8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one 12.482 7 60164 6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylic acid 12.317 1 5284537 roterone 12.143 2 5865 (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione 12.115 2 10631 (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one 12.071 2 19090 (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one 11.987 2 5284592 (6aR,10aR)-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one 11.936 3 6540478 [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate 11.93 1 5282493 [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2,2-dimethylpropanoate 11.901 1 28204 (7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one 11.875 1 9919 sodium [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate 11.8 2 41867 (7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione 11.8 1 31703 (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione 11.8 2 30323 (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione 11.797 4 18140 (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N,N-bis(2-chloroethyl)carbamate 11.788 3 439501 3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 11.666 4 5360515 trexone 11.66 1 5311067 (8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one 11.615 2 30322 3-[(3S,5R,8R,9S,10S,12R,13S,14S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 11.564 2 441207 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 11.564 1 68949 [(2R,3R,4S,6S)-3-hydroxy-6-[(2R,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-tetrahydropyran-3-yl]oxy-2-methyl-tetrahydropyran-3-yl]oxy-2-methyl-tetrahydropyran-4-yl] acetate 11.556 2 408334 [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] 2-(diethylamino)acetate 11.458 1 443932 3-[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 11.438 1 5753 (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 11.427 2 5833 S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-tetrahydrofuran]-7-yl] ethanethioate 11.42 2 39507 (10R,11S,13S,16R,17S)-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 11.389 2 656583 lostane 11.385 2 55245 (8S,11R,13S,14S,17S)-11-(4-dimethylaminophenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one 11.384 1 261000 (8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 11.376 4 6443959 phenacyl (5Z)-5-[5-hydroxy-4-[(E)-3-hydroxy-4-methyl-oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate 11.354 2 36462 (5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-6-one 11.33 2 247839 (6S,8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 11.288 1 5839 (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde 11.265 1 42890 (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione 11.171 1 41744 [2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] pentanoate 11.165 1 5284604 morphone 11.108 1 5280805 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one 11.107 0 2197 2-(4-methoxyphenyl)indane-1,3-dione 11.074 3 6013 (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 11.074 1 9904 (8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one 11.038 1 6323452 hylnaloxonium 11.032 3 5284570 romorphone 11.014 4 26644 renorphine 11.014 2 40400 renorphine 10.951 8 26721 rphine 10.948 1 10607 (5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one 10.919 1 236666 (5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 10.905 4 5284596 oxone 10.901 4 28417 azol 10.87 1 447327 2-[4-(4-hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]acetic acid 10.861 2 446541 (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid 10.858 3 5284603 codone 10.831 1 13126 [2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] 2,2-dimethylpropanoate 10.788 1 13308 (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 10.649 2 72281 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one 10.61 3 5284569 ydrocodeinone 10.538 2 1302 2-(6-methoxy-2-naphthyl)propanoic acid # high scoring proteins 20.074 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 15.144 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 12.381 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 11.624 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 9.627 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 7.743 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 7.461 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 6.864 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 6.864 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 5.344 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 5.344 1 ANXA3_HUMAN Annexin A3 (Annexin-3) (Annexin III) (Lipocortin III) (Placental anticoagulant protein III) (PAP-III) (35-alpha calcimedin) (Inositol 1,2-cyclic phosphate 2-phosphohydrolase) 5.175 8 RXRB_HUMAN Retinoic acid receptor RXR-beta (Retinoid X receptor beta) (Nuclear receptor subfamily 2 group B member 2) 5.175 6 RARG1_HUMAN nil 5.175 6 MCR_HUMAN Mineralocorticoid receptor (MR) (Nuclear receptor subfamily 3 group C member 2) 5.175 7 RARA_HUMAN Retinoic acid receptor alpha (RAR-alpha) (Nuclear receptor subfamily 1 group B member 1) 5.175 6 PXR_HUMAN nil 5.175 7 PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (PPAR-alpha) (Nuclear receptor subfamily 1 group C member 1) 5.175 1 NR1H4_HUMAN Bile acid receptor (Farnesoid X-activated receptor) (Farnesol receptor HRR-1) (Nuclear receptor subfamily 1 group H member 4) (Retinoid X receptor-interacting protein 14) (RXR-interacting protein 14) 5.175 5 PPARD_HUMAN Peroxisome proliferator-activated receptor delta (PPAR-delta) (Peroxisome proliferator-activated receptor beta) (PPAR-beta) (Nuclear receptor subfamily 1 group C member 2) (Nuclear hormone receptor 1) (NUC1) (NUCI) 5.175 3 NR1H2_HUMAN Oxysterols receptor LXR-beta (Liver X receptor beta) (Nuclear receptor subfamily 1 group H member 2) (Ubiquitously-expressed nuclear receptor) (Nuclear receptor NER) 5.175 6 PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group C member 3) 5.175 1 ERR3_HUMAN Estrogen-related receptor gamma (Estrogen receptor-related protein 3) (ERR gamma-2) (Nuclear receptor subfamily 3 group B member 3) 5.175 8 THB1_HUMAN nil 5.175 1 HNF4G_HUMAN Hepatocyte nuclear factor 4-gamma (HNF-4-gamma) (Nuclear receptor subfamily 2 group A member 2) 5.175 1 STF1_HUMAN Steroidogenic factor 1 (STF-1) (SF-1) (Nuclear receptor subfamily 5 group A member 1) (Adrenal 4-binding protein) (Steroid hormone receptor Ad4BP) (Fushi tarazu factor homolog 1) 5.175 1 THB2_HUMAN nil 5.175 7 RARB_HUMAN Retinoic acid receptor beta (RAR-beta) (Nuclear receptor subfamily 1 group B member 2) (RAR-epsilon) (HBV-activated protein) 5.175 10 RARG2_HUMAN nil 5.175 2 THA_HUMAN Thyroid hormone receptor alpha (Nuclear receptor subfamily 1 group A member 1) (c-erbA-alpha) (c-erbA-1) (V-erbA-related protein 7) (EAR-7) 5.175 9 VDR_HUMAN Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily 1 group I member 1) 4.704 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 4.464 8 PA24A_HUMAN Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase), Lysophospholipase (EC 3.1.1.5)] 3.544 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 3.185 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 3.0 59 ALBU_HUMAN Serum albumin 2.543 2 DAX1_HUMAN nil 2.244 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 2.235 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 2.235 35 PGH1_HUMAN Prostaglandin G/H synthase 1 (EC 1.14.99.1) (Cyclooxygenase-1) (COX-1) (Prostaglandin-endoperoxide synthase 1) (Prostaglandin H2 synthase 1) (PGH synthase 1) (PGHS-1) (PHS 1) 2.235 42 PGH2_HUMAN Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (Prostaglandin-endoperoxide synthase 2) (Prostaglandin H2 synthase 2) (PGH synthase 2) (PGHS-2) (PHS II) 1.951 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 1.951 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 1.924 3 TRI13_HUMAN Tripartite motif-containing protein 13 (Ret finger protein 2) (Putative tumor suppressor RFP2) (Leukemia-associated protein 5) (B-cell chronic lymphocytic leukemia tumor suppressor Leu5) (RING finger protein 77) 1.809 3 SO1B1_HUMAN Solute carrier organic anion transporter family member 1B1 (Solute carrier family 21 member 6) (Sodium-independent organic anion-transporting polypeptide 2) (OATP-2) (OATP-C) (Liver-specific organic anion transporter 1) (LST-1) 1.411 2 FRAP_HUMAN Serine/threonine-protein kinase mTOR (EC 2.7.11.1) (Mammalian target of rapamycin) (mTOR) (FKBP12-rapamycin complex-associated protein) (FK506-binding protein 12-rapamycin complex-associated protein 1) (Rapamycin target protein 1) (RAPT1) 1.392 7 ANGT_HUMAN Angiotensinogen (Serpin A8) [Cleaved into: Angiotensin-1 (Angiotensin I) (Ang I), Angiotensin-2 (Angiotensin II) (Ang II), Angiotensin-3 (Angiotensin III) (Ang III) (Des-Asp[1]-angiotensin II)] 1.392 4 ANT3_HUMAN Antithrombin-III (ATIII) (Serpin C1) 1.392 1 SPB5_HUMAN Serpin B5 (Peptidase inhibitor 5) (PI-5) (Maspin) 1.392 2 HEP2_HUMAN Heparin cofactor 2 (Heparin cofactor II) (HC-II) (Protease inhibitor leuserpin-2) (HLS2) (Serpin D1) 1.392 5 PAI1_HUMAN Plasminogen activator inhibitor 1 (PAI-1) (PAI) (Endothelial plasminogen activator inhibitor) (Serpin E1) 1.392 2 THBG_HUMAN Thyroxine-binding globulin (T4-binding globulin) (Serpin A7) 1.392 2 A1AT_HUMAN Alpha-1-antitrypsin (Alpha-1 protease inhibitor) (Alpha-1-antiproteinase) (Serpin A1) [Cleaved into: Short peptide from AAT (SPAAT)] 1.392 17 CBG_HUMAN Corticosteroid-binding globulin (CBG) (Transcortin) (Serpin A6) 1.379 6 VKOR1_HUMAN Vitamin K epoxide reductase complex subunit 1 (EC 1.1.4.1) (Vitamin K1 2,3-epoxide reductase subunit 1) 1.379 2 VKORL_HUMAN Vitamin K epoxide reductase complex subunit 1-like protein 1 (VKORC1-like protein 1) 1.289 3 LIPL_HUMAN Lipoprotein lipase (LPL) (EC 3.1.1.34) 1.289 2 LIPP_HUMAN Pancreatic triacylglycerol lipase (Pancreatic lipase) (PL) (EC 3.1.1.3) 1.242 1 KCNH6_HUMAN Potassium voltage-gated channel subfamily H member 6 (Voltage-gated potassium channel subunit Kv11.2) (Ether-a-go-go-related gene potassium channel 2) (Ether-a-go-go-related protein 2) (Eag-related protein 2) (ERG-2) (hERG-2) (hERG2) 1.242 15 KCNH2_HUMAN Potassium voltage-gated channel subfamily H member 2 (Voltage-gated potassium channel subunit Kv11.1) (Ether-a-go-go-related gene potassium channel 1) (Ether-a-go-go-related protein 1) (Eag-related protein 1) (ERG-1) (hERG-1) (hERG1) (H-ERG) (Eag homolog) 1.197 1 MEFV_HUMAN Pyrin (Marenostrin) 1.19 14 CHLE_HUMAN Cholinesterase (EC 3.1.1.8) (Acylcholine acylhydrolase) (Choline esterase II) (Butyrylcholine esterase) (Pseudocholinesterase) 1.19 17 ACES_HUMAN Acetylcholinesterase (AChE) (EC 3.1.1.7) 1.168 2 IL1B_HUMAN Interleukin-1 beta (IL-1 beta) (Catabolin) 1.135 1 MAP2_HUMAN Microtubule-associated protein 2 (MAP-2) 1.104 1 CRAL_HUMAN nil 1.104 2 TTPA_HUMAN Alpha-tocopherol transfer protein (Alpha-TTP) 1.104 1 S14L3_HUMAN SEC14-like protein 3 (Tocopherol-associated protein 2) 1.104 2 S14L2_HUMAN SEC14-like protein 2 (Alpha-tocopherol-associated protein) (TAP) (hTAP) (Supernatant protein factor) (SPF) (Squalene transfer protein) 1.104 1 S14L4_HUMAN SEC14-like protein 4 (Tocopherol-associated protein 3) 1.085 1 CHD1_HUMAN Chromodomain-helicase-DNA-binding protein 1 (CHD-1) (EC 3.6.1.-) (ATP-dependent helicase CHD1) 1.077 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 1.049 1 JAD1D_HUMAN nil 1.016 4 NMDE3_HUMAN Glutamate [NMDA] receptor subunit epsilon-3 (N-methyl D-aspartate receptor subtype 2C) (NMDAR2C) (NR2C) 1.016 6 NMDE2_HUMAN Glutamate [NMDA] receptor subunit epsilon-2 (N-methyl D-aspartate receptor subtype 2B) (NMDAR2B) (NR2B) (N-methyl-D-aspartate receptor subunit 3) (hNR3) (NR3) 1.016 6 NMDE1_HUMAN Glutamate [NMDA] receptor subunit epsilon-1 (N-methyl D-aspartate receptor subtype 2A) (NMDAR2A) (NR2A) (hNR2A) 1.015 6 CAC2D_HUMAN nil 1.015 1 Q9NY47_HUMAN nil 0.98 2 SC6A1_HUMAN Sodium- and chloride-dependent GABA transporter 1 (GAT-1) (Solute carrier family 6 member 1) 0.98 15 SC6A3_HUMAN Sodium-dependent dopamine transporter (DA transporter) (DAT) (Solute carrier family 6 member 3) 0.98 1 S6A14_HUMAN Sodium- and chloride-dependent neutral and basic amino acid transporter B(0+) (Amino acid transporter ATB0+) (Solute carrier family 6 member 14) 0.98 1 SC6A5_HUMAN Sodium- and chloride-dependent glycine transporter 2 (GlyT2) (GlyT-2) (Solute carrier family 6 member 5) 0.98 35 SC6A2_HUMAN Sodium-dependent noradrenaline transporter (Norepinephrine transporter) (NET) (Solute carrier family 6 member 2) 0.98 1 SC6A7_HUMAN Sodium-dependent proline transporter (Solute carrier family 6 member 7) 0.98 1 SC6A9_HUMAN Sodium- and chloride-dependent glycine transporter 1 (GlyT1) (GlyT-1) (Solute carrier family 6 member 9) 0.98 1 SC6A8_HUMAN Sodium- and chloride-dependent creatine transporter 1 (Creatine transporter 1) (CT1) (Solute carrier family 6 member 8) 0.971 3 ITAL_HUMAN Integrin alpha-L (Leukocyte adhesion glycoprotein LFA-1 alpha chain) (LFA-1A) (Leukocyte function-associated molecule 1 alpha chain) (CD11 antigen-like family member A) (CD antigen CD11a) 0.95 3 MMP2_HUMAN 72 kDa type IV collagenase (EC 3.4.24.24) (72 kDa gelatinase) (Matrix metalloproteinase-2) (MMP-2) (Gelatinase A) (TBE-1) [Cleaved into: PEX] 0.95 6 MMP9_HUMAN Matrix metalloproteinase-9 (MMP-9) (EC 3.4.24.35) (92 kDa type IV collagenase) (92 kDa gelatinase) (Gelatinase B) (GELB) [Cleaved into: 67 kDa matrix metalloproteinase-9, 82 kDa matrix metalloproteinase-9] 0.936 8 CCG1_HUMAN Voltage-dependent calcium channel gamma-1 subunit (Dihydropyridine-sensitive L-type, skeletal muscle calcium channel subunit gamma) 0.911 1 CYB_HUMAN Cytochrome b (Ubiquinol-cytochrome-c reductase complex cytochrome b subunit) (Cytochrome b-c1 complex subunit 3) (Complex III subunit 3) (Complex III subunit III) 0.893 9 AMPM2_HUMAN Methionine aminopeptidase 2 (MetAP 2) (MAP 2) (EC 3.4.11.18) (Peptidase M 2) (Initiation factor 2-associated 67 kDa glycoprotein) (p67eIF2) (p67) 0.888 1 Q15111_HUMAN nil 0.888 1 Q8N3E9_HUMAN nil 0.884 4 NMDZ1_HUMAN Glutamate [NMDA] receptor subunit zeta-1 (N-methyl-D-aspartate receptor subunit NR1) (NMD-R1) 0.824 3 NFKB1_HUMAN Nuclear factor NF-kappa-B p105 subunit (Nuclear factor of kappa light polypeptide gene enhancer in B-cells 1) (DNA-binding factor KBF1) (EBP-1) [Cleaved into: Nuclear factor NF-kappa-B p50 subunit] 0.782 2 TBAK_HUMAN nil 0.782 2 TBA1_HUMAN nil 0.782 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 0.782 2 TBA6_HUMAN nil 0.782 2 TBA2_HUMAN nil #### component 2: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.17 12 SUB746 Sc1cc(S)ccc1 0.17 12 SUB809 SC1CC(S)CCC1 0.152 13 SUB769 Sc1c(Cl)cccc1 0.152 13 SUB832 SC1C(Cl)CCCC1 0.131 113 SUB484 N-S-C:C 0.13 152 SUB306 N-S 0.12 43 SUB768 Sc1c(N)cccc1 0.119 44 SUB831 SC1C(N)CCCC1 0.118 15 SUB727 Sc1ccc(Cl)cc1 0.118 15 SUB790 SC1CCC(Cl)CC1 0.117 37 SUB789 SC1CCC(N)CC1 0.117 37 SUB726 Sc1ccc(N)cc1 0.116 179 SUB415 S(~C)(~O) 0.116 179 SUB458 S(-C)(=O) 0.114 190 SUB460 S(=O)(=O) 0.112 164 SUB466 O=S-C-C 0.112 195 SUB459 S(-O)(=O) 0.111 199 SUB533 S-C:C-[#1] 0.104 222 SUB384 C(~S)(:C) 0.104 220 SUB532 S-C:C-C 0.099 36 SUB814 NC1CC(Cl)CCC1 0.099 36 SUB751 Nc1cc(Cl)ccc1 0.093 66 SUB534 S-C:C-N 0.093 99 SUB35 >= 2 S 0.09 1176 SUB372 C(~H)(:C)(:C) 0.087 1206 SUB669 C-C:C-C-C 0.087 1214 SUB371 C(~H)(:C) 0.087 1219 SUB571 C:C-C-C 0.087 1209 SUB596 C:C-C-C-C 0.087 1206 SUB635 C-C-C:C-C 0.087 1209 SUB609 C-C-C-C:C 0.087 1205 SUB553 C:C-C:C 0.086 1211 SUB521 C=C-C:C 0.086 1211 SUB471 C:C-C=C 0.083 1177 SUB619 C:C-C-C:C 0.083 1193 SUB604 C-C:C:C-C 0.083 1197 SUB579 C-C:C-C:C 0.082 1202 SUB678 C-C=C-C:C 0.082 1247 SUB565 C=C-C=C 0.082 1202 SUB585 C:C-C=C-C 0.078 1238 SUB665 C-C=C-C=C 0.077 418 SUB34 >= 1 S 0.076 387 SUB294 C-S 0.074 940 SUB608 N-C-C-C:C 0.073 157 SUB599 Cl-C:C:C-C 0.073 366 SUB354 C(~C)(~S) 0.073 159 SUB502 Cl-C:C-C 0.072 162 SUB363 C(~Cl)(:C) 0.072 156 SUB504 Cl-C:C-[#1] 0.068 1275 SUB180 >= 1 saturated or aromatic carbon-only ring size 6 0.068 1253 SUB385 C(:C)(:C) 0.067 188 SUB343 C(~C)(~Cl) 0.067 1307 SUB256 >= 1 aromatic ring 0.066 169 SUB592 Cl-C-C-C-C 0.066 198 SUB38 >= 1 Cl 0.066 783 SUB634 N-C-C:C-C 0.065 1297 SUB356 C(~C)(:C) 0.065 171 SUB551 Cl-C-C-C 0.064 2 SUB811 SC1CC(Cl)CCC1 0.064 2 SUB748 Sc1cc(Cl)ccc1 0.063 194 SUB295 C-Cl 0.063 21 SUB480 S-C-S-C 0.061 1376 SUB525 C-C=C-C 0.061 1361 SUB679 C-C-C=C-C 0.061 1361 SUB661 C-C=C-C-C 0.06 54 SUB716 Cc1ccc(S)cc1 0.058 56 SUB779 CC1CCC(S)CC1 0.057 575 SUB547 N-C:C-[#1] 0.056 610 SUB601 N-C:C:C-C 0.055 635 SUB666 N-C:C-C-C 0.054 1375 SUB435 C(-C)(-H)(=C) 0.054 1372 SUB641 C=C-C-C-C 0.054 152 SUB251 >= 1 saturated or aromatic nitrogen-containing ring size 10 0.053 1488 SUB680 C-C-C-C-C-C 0.053 1387 SUB491 C-C-C=C 0.053 1387 SUB557 C=C-C-C 0.052 1095 SUB357 C(~C)(:C)(:C) 0.048 182 SUB252 >= 1 saturated or aromatic heteroatom-containing ring size 10 0.048 1426 SUB447 C(-H)(=C) 0.046 1515 SUB15 >= 1 N 0.045 622 SUB503 N-C=C-[#1] 0.045 768 SUB629 C-N-C-C:C 0.042 1331 SUB391 N(~C)(~C) 0.042 861 SUB550 N-C-C:C 0.041 1234 SUB614 C-N-C-C-C 0.04 541 SUB378 C(~N)(:C)(:C) 0.039 1257 SUB684 N-C-C-C-C-C 0.039 1501 SUB286 C-N 0.039 22 SUB758 Cc1c(S)cccc1 0.038 1309 SUB593 N-C-C-C-C 0.037 24 SUB821 CC1C(S)CCCC1 0.037 21 SUB344 C(~C)(~Cl)(~H) 0.036 1055 SUB16 >= 2 N 0.036 1234 SUB517 [#1]-C=C-[#1] 0.036 49 SUB514 S:C:C-[#1] 0.036 1488 SUB352 C(~C)(~N) 0.036 49 SUB472 S:C:C:C 0.036 97 SUB25 >= 2 F 0.035 10 SUB469 O=S-C-N 0.034 1041 SUB186 >= 2 any ring size 6 # positive weight on protein domain 0.633 4 PF00194 Eukaryotic-type carbonic anhydrase 0.284 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.233 3 PF08403 Amino acid permease N-terminal 0.207 2 PF02254 TrkA-N domain 0.207 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.146 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.126 29 PF00520 Ion transport protein 0.112 9 PF00209 Sodium:neurotransmitter symporter family 0.103 1 PF03073 TspO/MBR family 0.103 14 PF00324 Amino acid permease 0.095 4 PF03098 Animal haem peroxidase 0.075 8 PF06512 Sodium ion transport-associated 0.072 7 PF01007 Inward rectifier potassium channel 0.07 4 PF00690 Cation transporter/ATPase, N-terminus 0.07 4 PF00689 Cation transporting ATPase, C-terminus 0.064 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.064 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.062 6 PF00702 haloacid dehalogenase-like hydrolase 0.061 5 PF00122 E1-E2 ATPase 0.052 2 PF00989 PAS fold 0.047 3 PF00027 Cyclic nucleotide-binding domain 0.043 3 PF00102 Protein-tyrosine phosphatase 0.036 1 PF09396 Thrombin light chain 0.035 1 PF02038 ATP1G1/PLM/MAT8 family 0.035 1 PF06387 D1 dopamine receptor-interacting protein (calcyon), 0.034 1 PF00576 HIUase/Transthyretin family 0.034 3 PF01593 Flavin containing amine oxidoreductase 0.033 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.032 8 PF00413 Matrixin 0.031 7 PF01471 Putative peptidoglycan binding domain 0.031 7 PF00045 Hemopexin 0.029 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.028 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.028 1 PF00204 DNA gyrase B 0.028 1 PF08070 DTHCT (NUC029), region 0.027 9 PF00497 Bacterial extracellular solute-binding proteins, family 3 0.025 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.023 2 PF00305 Lipoxygenase 0.022 10 PF00664 ABC transporter transmembrane region 0.022 2 PF03520 KCNQ voltage-gated potassium channel 0.021 4 PF07885 Ion channel 0.02 1 PF02060 Slow voltage-gated potassium channel 0.02 13 PF00005 ABC transporter 0.02 6 PF00850 Histone deacetylase domain 0.02 1 PF02146 Sir2 family 0.019 6 PF08763 Voltage gated calcium channel IQ domain 0.019 1 PF12497 Estrogen receptor beta 0.018 3 PF08441 Integrin alpha 0.017 4 PF01477 PLAT/LH2 domain 0.016 2 PF01234 NNMT/PNMT/TEMT family 0.016 2 PF00273 Serum albumin family 0.016 2 PF00357 Integrin alpha cytoplasmic region 0.015 4 PF08246 Cathepsin propeptide inhibitor domain (I29), 0.015 1 PF08491 Squalene epoxidase 0.015 4 PF00042 Globin 0.015 6 PF00051 Kringle domain 0.014 1 PF00533 BRCA1 C Terminus (BRCT), domain 0.014 1 PF00644 Poly(ADP-ribose), polymerase catalytic domain 0.014 1 PF08063 PADR1 (NUC008), domain 0.014 1 PF05406 WGR domain 0.014 1 PF02877 Poly(ADP-ribose), polymerase, regulatory domain 0.014 5 PF00112 Papain family cysteine protease 0.013 1 PF08912 Rho Binding 0.013 2 PF04622 ERG2 and Sigma1 receptor like protein 0.013 1 PF08983 Domain of unknown function (DUF1856), 0.013 27 PF00089 Trypsin 0.013 1 PF02185 Hr1 repeat 0.012 6 PF00092 von Willebrand factor type A domain 0.012 3 PF00656 Caspase domain 0.012 5 PF00625 Guanylate kinase 0.011 1 PF08466 Inward rectifier potassium channel N-terminal 0.011 2 PF07884 Vitamin K epoxide reductase family 0.011 3 PF10565 N-methyl D-aspartate receptor 2B3 C-terminus 0.011 13 PF00003 7 transmembrane sweet-taste receptor of 3 GCPR 0.011 1 PF01734 Patatin-like phospholipase 0.011 1 PF01596 O-methyltransferase 0.011 1 PF00561 alpha/beta hydrolase fold 0.011 2 PF01582 TIR domain 0.01 1 PF11857 Domain of unknown function (DUF3377), 0.01 18 PF00060 Ligand-gated ion channel 0.01 2 PF03522 K-Cl Co-transporter type 1 (KCC1), 0.009 1 PF00243 Nerve growth factor family 0.009 1 PF00612 IQ calmodulin-binding motif 0.009 20 PF00067 Cytochrome P450 0.009 1 PF03530 Calcium-activated SK potassium channel 0.009 1 PF08447 PAS fold 0.009 1 PF02888 Calmodulin binding domain 0.008 1 PF00340 Interleukin-1 / 18 0.008 1 PF00123 Peptide hormone 0.008 1 PF03630 Fumble 0.008 3 PF08725 Integrin beta cytoplasmic domain 0.008 2 PF00622 SPRY domain 0.008 3 PF02219 Methylenetetrahydrofolate reductase 0.008 1 PF02394 Interleukin-1 propeptide 0.008 1 PF00201 UDP-glucoronosyl and UDP-glucosyl transferase 0.008 1 PF00653 Inhibitor of Apoptosis domain 0.007 2 PF02911 Formyl transferase, C-terminal domain 0.007 1 PF01588 Putative tRNA binding domain 0.007 2 PF00645 Poly(ADP-ribose), polymerase and DNA-Ligase Zn-finger region 0.007 1 PF01390 SEA domain # high scoring drugs 29.454 6 5560 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 28.701 6 4121 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 28.388 1 4870 6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 27.739 5 2343 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 27.642 5 2910 3-(6-bicyclo[2.2.1]hept-2-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 27.611 5 3639 6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 27.014 5 2720 6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 24.483 1 3038 4,5-dichlorobenzene-1,3-disulfonamide 20.458 5 2315 3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 20.181 6 3647 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 18.412 2 4170 7-chloro-2-methyl-3-(o-tolyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide 18.322 5 6307 7-chloro-2-ethyl-4-oxo-2,3-dihydro-1H-quinazoline-6-sulfonamide 17.391 7 3019 7-chloro-3-methyl-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide 16.585 2 3440 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid 15.346 2 2726 3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine 15.251 3 4917 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine 14.552 3 5361 8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid 14.523 2 3702 4-chloro-N-(2-methylindolin-1-yl)-3-sulfamoyl-benzamide 13.848 4 4748 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol 12.475 1 2732 2-chloro-5-(1-hydroxy-3-oxo-isoindolin-1-yl)benzenesulfonamide 11.854 1 4438 naphthalene-1,3,6-trisulfonic acid 11.807 1 2727 1-(4-chlorophenyl)sulfonyl-3-propyl-urea 11.778 1 4078 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfinyl-phenothiazine 11.366 1 4369101 (4S)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 11.366 1 3013848 (4R)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 11.353 1 1604 2-(3-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 11.175 1 1514 2-(3-methoxyphenyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 11.135 4 2729 3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine 10.999 10 3488 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-benzamide 10.827 4 5568 N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine 10.793 1 4369171 2-(3-methoxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 10.749 1 5328 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide 10.732 4 5566 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine 10.683 3 5452 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine 10.643 1 1387 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide 10.619 1 65077 5-(dimethylamino)naphthalene-1-sulfonamide 10.587 9 5440 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine 10.451 1 5289420 O-propyl N-(4-sulfamoylphenyl)carbamothioate 10.437 1 3295 6-ethoxy-1,3-benzothiazole-2-sulfonamide 10.393 1 193512 (2-amino-5-sulfamoyl-phenyl)mercury 10.226 2 2159 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-benzamide 10.201 1 5226 1,2,3,4-tetrahydroisoquinoline-7-sulfonamide 9.972 1 444612 (4R)-4-hydroxy-2-(4-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 9.915 1 4369172 2-(3-hydroxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 9.883 1 4316 N2-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide 9.854 6 60854 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-indolin-2-one 9.836 1 172469 1-amino-4-[4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid 9.824 3 5311507 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol 9.723 1 3092847 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide 9.648 1 2955 4-(4-aminophenyl)sulfonylaniline 9.639 1 1944 2-[[2,6-dimethyl-4-[[2-(o-tolyl)acetyl]amino]phenyl]sulfonylamino]acetic acid 9.621 2 2662 4-[5-(p-tolyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide 9.597 1 448661 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-(4-sulfamoylphenyl)benzofuran-6-sulfonamide 9.59 1 123619 5-chloro-2-(6-methyl-3-pyridyl)-3-(4-methylsulfonylphenyl)pyridine 9.388 1 152951 (2R,4R)-1-[(2S)-5-guanidino-2-[[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methyl-piperidine-2-carboxylic acid 9.352 1 2182 6,7-dichloro-5,10-dihydro-3H-imidazo[2,1-b]quinazolin-2-one 9.329 2 3372 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol 9.304 1 60795 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one 9.252 3 4747 10-[3-(4-hydroxy-1-piperidyl)propyl]phenothiazine-2-carbonitrile 9.196 10 72287 (2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethyl-propan-1-amine 9.143 1 4066 10-(quinuclidin-3-ylmethyl)phenothiazine 9.127 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 9.122 12 4926 N,N-dimethyl-3-phenothiazin-10-yl-propan-1-amine 9.116 1 5574 N,N,2-trimethyl-3-phenothiazin-10-yl-propan-1-amine 9.113 5 2471 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid 9.101 2 3290 N,N-diethyl-1-phenothiazin-10-yl-propan-2-amine 9.101 8 4927 N,N-dimethyl-1-phenothiazin-10-yl-propan-2-amine 9.097 12 4940 1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one 9.097 1 26035 1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]ethanone 9.096 1 4999 7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepine-2-thione 9.063 1 5284549 (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 9.063 1 3154 4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 9.054 1 5288859 (4S,6S)-6-methyl-4-(methylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 9.037 3 2801 3-(9-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine 9.006 1 14677 10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine 8.888 1 445770 N-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-sulfamoyl-benzamide 8.871 1 34633 ethyl N-[10-(3-morpholinopropanoyl)phenothiazin-2-yl]carbamate 8.84 1 3064778 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one 8.818 1 5288596 N-[4-[[(1R)-1-(hydroxycarbamoyl)-2-methyl-propyl]-(2-morpholinoethyl)sulfamoyl]phenyl]-4-pentyl-benzamide 8.804 1 446242 4-sulfamoyl-N-[(3,4,5-trifluorophenyl)methyl]benzamide 8.804 1 446239 N-[(2,5-difluorophenyl)methyl]-4-sulfamoyl-benzamide 8.804 1 4288 N-[(2,6-difluorophenyl)methyl]-4-sulfamoyl-benzamide 8.804 1 446241 4-sulfamoyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide 8.804 1 446240 4-sulfamoyl-N-[(2,3,4-trifluorophenyl)methyl]benzamide 8.804 1 446238 N-[(2,4-difluorophenyl)methyl]-4-sulfamoyl-benzamide 8.785 1 5472 5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine 8.77 1 4849 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid 8.755 1 2717 2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one 8.75 1 1707 4-(5-bromo-2-oxo-indol-3-yl)azobenzenesulfonamide 8.644 1 446237 N-[(4-fluorophenyl)methyl]-4-sulfamoyl-benzamide 8.644 1 4290 N-[(2-fluorophenyl)methyl]-4-sulfamoyl-benzamide 8.581 1 1759 4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide 8.507 1 5289159 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide 8.456 1 5503 1-(azepan-1-yl)-3-(p-tolylsulfonyl)urea 8.405 4 129211 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide 8.38 3 56069 (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-propanamide 8.371 1 2811 5-(2-chlorophenyl)-7-ethyl-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one 8.364 1 4347 N-benzyl-4-sulfamoyl-benzamide 8.261 1 5289321 (3Z)-3-[(3S)-3-hydroxy-3-methyl-indolin-2-ylidene]-5-[(4-hydroxy-1-piperidyl)sulfonyl]indolin-2-one 8.235 1 449096 4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid # high scoring proteins 12.062 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 12.062 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 12.062 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 12.062 2 CAH12_HUMAN Carbonic anhydrase 12 (EC 4.2.1.1) (Carbonic anhydrase XII) (CA-XII) (Carbonate dehydratase XII) (Tumor antigen HOM-RCC-3.1.3) 12.05 1 Q5SQR9_HUMAN nil 12.05 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 6.971 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 6.194 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 6.194 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 6.194 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 5.921 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 4.682 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 4.682 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 4.682 19 AT1A1_HUMAN Sodium/potassium-transporting ATPase subunit alpha-1 (Na(+)/K(+) ATPase alpha-1 subunit) (EC 3.6.3.9) (Sodium pump subunit alpha-1) 3.929 19 BZRP_HUMAN nil 3.352 1 KCNH6_HUMAN Potassium voltage-gated channel subfamily H member 6 (Voltage-gated potassium channel subunit Kv11.2) (Ether-a-go-go-related gene potassium channel 2) (Ether-a-go-go-related protein 2) (Eag-related protein 2) (ERG-2) (hERG-2) (hERG2) 3.352 15 KCNH2_HUMAN Potassium voltage-gated channel subfamily H member 2 (Voltage-gated potassium channel subunit Kv11.1) (Ether-a-go-go-related gene potassium channel 1) (Ether-a-go-go-related protein 1) (Eag-related protein 1) (ERG-1) (hERG-1) (hERG1) (H-ERG) (Eag homolog) 3.148 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 2.891 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 2.434 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 2.306 1 KCNH7_HUMAN Potassium voltage-gated channel subfamily H member 7 (Voltage-gated potassium channel subunit Kv11.3) (Ether-a-go-go-related gene potassium channel 3) (Ether-a-go-go-related protein 3) (Eag-related protein 3) (ERG-3) (hERG-3) 2.278 1 SCN8A_HUMAN Sodium channel protein type 8 subunit alpha (Sodium channel protein type VIII subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.6) 2.094 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 1.931 2 SCN9A_HUMAN Sodium channel protein type 9 subunit alpha (Sodium channel protein type IX subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.7) (Neuroendocrine sodium channel) (hNE-Na) (Peripheral sodium channel 1) (PN1) 1.931 1 SCN4A_HUMAN Sodium channel protein type 4 subunit alpha (Sodium channel protein type IV subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.4) (Sodium channel protein skeletal muscle subunit alpha) (SkM1) 1.931 1 SCN2A_HUMAN Sodium channel protein type 2 subunit alpha (Sodium channel protein type II subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.2) (Sodium channel protein brain II subunit alpha) (HBSC II) 1.931 6 SCN1A_HUMAN Sodium channel protein type 1 subunit alpha (Sodium channel protein type I subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.1) (Sodium channel protein brain I subunit alpha) 1.931 14 SC10A_HUMAN nil 1.931 27 SCN5A_HUMAN Sodium channel protein type 5 subunit alpha (Sodium channel protein type V subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.5) (Sodium channel protein cardiac muscle subunit alpha) (HH1) 1.931 1 SCN3A_HUMAN Sodium channel protein type 3 subunit alpha (Sodium channel protein type III subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.3) (Sodium channel protein brain III subunit alpha) (Voltage-gated sodium channel subtype III) 1.823 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 1.823 35 PGH1_HUMAN Prostaglandin G/H synthase 1 (EC 1.14.99.1) (Cyclooxygenase-1) (COX-1) (Prostaglandin-endoperoxide synthase 1) (Prostaglandin H2 synthase 1) (PGH synthase 1) (PGHS-1) (PHS 1) 1.823 42 PGH2_HUMAN Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (Prostaglandin-endoperoxide synthase 2) (Prostaglandin H2 synthase 2) (PGH synthase 2) (PGHS-2) (PHS II) 1.789 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 1.782 1 KCNQ2_HUMAN Potassium voltage-gated channel subfamily KQT member 2 (Voltage-gated potassium channel subunit Kv7.2) (Neuroblastoma-specific potassium channel subunit alpha KvLQT2) (KQT-like 2) 1.718 1 MMP16_HUMAN Matrix metalloproteinase-16 (MMP-16) (EC 3.4.24.-) (Membrane-type matrix metalloproteinase 3) (MT-MMP 3) (MTMMP3) (Membrane-type-3 matrix metalloproteinase) (MT3-MMP) (MT3MMP) (MMP-X2) 1.697 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 1.514 2 KCNQ1_HUMAN Potassium voltage-gated channel subfamily KQT member 1 (Voltage-gated potassium channel subunit Kv7.1) (IKs producing slow voltage-gated potassium channel subunit alpha KvLQT1) (KQT-like 1) 1.491 1 IRK12_HUMAN ATP-sensitive inward rectifier potassium channel 12 (Potassium channel, inwardly rectifying subfamily J member 12) (Inward rectifier K(+) channel Kir2.2) (IRK-2) (Inward rectifier K(+) channel Kir2.2v) 1.445 1 SC6A5_HUMAN Sodium- and chloride-dependent glycine transporter 2 (GlyT2) (GlyT-2) (Solute carrier family 6 member 5) 1.445 1 SC6A8_HUMAN Sodium- and chloride-dependent creatine transporter 1 (Creatine transporter 1) (CT1) (Solute carrier family 6 member 8) 1.445 35 SC6A2_HUMAN Sodium-dependent noradrenaline transporter (Norepinephrine transporter) (NET) (Solute carrier family 6 member 2) 1.445 2 SC6A1_HUMAN Sodium- and chloride-dependent GABA transporter 1 (GAT-1) (Solute carrier family 6 member 1) 1.445 1 SC6A7_HUMAN Sodium-dependent proline transporter (Solute carrier family 6 member 7) 1.445 15 SC6A3_HUMAN Sodium-dependent dopamine transporter (DA transporter) (DAT) (Solute carrier family 6 member 3) 1.445 1 SC6A9_HUMAN Sodium- and chloride-dependent glycine transporter 1 (GlyT1) (GlyT-1) (Solute carrier family 6 member 9) 1.445 1 S6A14_HUMAN Sodium- and chloride-dependent neutral and basic amino acid transporter B(0+) (Amino acid transporter ATB0+) (Solute carrier family 6 member 14) 1.434 1 OPSD_HUMAN Rhodopsin (Opsin-2) 1.4 1 FSHR_HUMAN Follicle-stimulating hormone receptor (FSH-R) (Follitropin receptor) 1.396 1 CCKAR_HUMAN Cholecystokinin receptor type A (CCK-A receptor) (CCK-AR) (Cholecystokinin-1 receptor) (CCK1-R) 1.388 2 HYES_HUMAN Epoxide hydrolase 2 (EC 3.3.2.10) (Soluble epoxide hydrolase) (SEH) (Epoxide hydratase) (Cytosolic epoxide hydrolase) (CEH) 1.353 14 MMP3_HUMAN Stromelysin-1 (SL-1) (EC 3.4.24.17) (Matrix metalloproteinase-3) (MMP-3) (Transin-1) 1.353 6 MMP12_HUMAN Macrophage metalloelastase (MME) (EC 3.4.24.65) (Matrix metalloproteinase-12) (MMP-12) (Macrophage elastase) (ME) (hME) 1.353 6 MMP8_HUMAN Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL) 1.353 7 MMP13_HUMAN Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13) 1.351 1 ATNG_HUMAN Sodium/potassium-transporting ATPase subunit gamma (Na(+)/K(+) ATPase subunit gamma) (Sodium pump gamma chain) (FXYD domain-containing ion transport regulator 2) 1.346 4 D1IP_HUMAN nil 1.345 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 1.345 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 1.311 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 1.282 31 ADA2A_HUMAN Alpha-2A adrenergic receptor (Alpha-2A adrenoreceptor) (Alpha-2A adrenoceptor) (Alpha-2AAR) (Alpha-2 adrenergic receptor subtype C10) 1.282 1 GPR18_HUMAN N-arachidonyl glycine receptor (NAGly receptor) (G-protein coupled receptor 18) 1.282 1 NTR2_HUMAN Neurotensin receptor type 2 (NT-R-2) (NTR2) (Levocabastine-sensitive neurotensin receptor) 1.282 51 ACM1_HUMAN Muscarinic acetylcholine receptor M1 1.282 28 DRD1_HUMAN D(1A) dopamine receptor (Dopamine D1 receptor) 1.282 5 AA1R_HUMAN Adenosine receptor A1 1.282 1 PD2R_HUMAN Prostaglandin D2 receptor (PGD2 receptor) (PGD receptor) (Prostanoid DP receptor) 1.282 6 CLTR1_HUMAN Cysteinyl leukotriene receptor 1 (CysLTR1) (Cysteinyl leukotriene D4 receptor) (LTD4 receptor) (G-protein coupled receptor HG55) (HMTMF81) 1.282 1 FFAR1_HUMAN Free fatty acid receptor 1 (G-protein coupled receptor 40) 1.282 1 CCR5_HUMAN C-C chemokine receptor type 5 (C-C CKR-5) (CC-CKR-5) (CCR-5) (CCR5) (HIV-1 fusion coreceptor) (CHEMR13) (CD antigen CD195) 1.282 1 HRH3_HUMAN Histamine H3 receptor (HH3R) (H3R) (G-protein coupled receptor 97) 1.282 2 AA2BR_HUMAN Adenosine receptor A2b 1.282 63 HRH1_HUMAN Histamine H1 receptor (HH1R) (H1R) 1.282 3 PE2R2_HUMAN Prostaglandin E2 receptor EP2 subtype (PGE2 receptor EP2 subtype) (PGE receptor EP2 subtype) (Prostanoid EP2 receptor) 1.282 1 TAAR1_HUMAN Trace amine-associated receptor 1 (Trace amine receptor 1) (TaR-1) 1.282 9 DRD4_HUMAN D(4) dopamine receptor (Dopamine D4 receptor) (D(2C) dopamine receptor) 1.282 4 DRD5_HUMAN D(1B) dopamine receptor (D1beta dopamine receptor) (D(5) dopamine receptor) (Dopamine D5 receptor) 1.282 11 ADA2B_HUMAN Alpha-2B adrenergic receptor (Alpha-2B adrenoreceptor) (Alpha-2B adrenoceptor) (Alpha-2BAR) (Alpha-2 adrenergic receptor subtype C2) 1.282 1 SSR1_HUMAN Somatostatin receptor type 1 (SS-1-R) (SS1-R) (SS1R) (SRIF-2) 1.282 52 ADA1A_HUMAN Alpha-1A adrenergic receptor (Alpha-1A adrenoreceptor) (Alpha-1A adrenoceptor) (Alpha-1C adrenergic receptor) (Alpha-adrenergic receptor 1c) 1.282 10 ACM5_HUMAN Muscarinic acetylcholine receptor M5 1.282 2 MTR1A_HUMAN Melatonin receptor type 1A (Mel1a receptor) (Mel-1A-R) 1.282 1 OPRX_HUMAN Nociceptin receptor (Orphanin FQ receptor) (Kappa-type 3 opioid receptor) (KOR-3) 1.282 1 P2RY2_HUMAN P2Y purinoceptor 2 (P2Y2) (P2U purinoceptor 1) (P2U1) (ATP receptor) (Purinergic receptor) 1.282 1 CNR2_HUMAN Cannabinoid receptor 2 (CB-2) (hCB2) (CB2) (CX5) 1.282 18 OPRD_HUMAN Delta-type opioid receptor (D-OR-1) (DOR-1) 1.282 51 DRD2_HUMAN D(2) dopamine receptor (Dopamine D2 receptor) 1.282 1 CXCR4_HUMAN C-X-C chemokine receptor type 4 (CXC-R4) (CXCR-4) (Stromal cell-derived factor 1 receptor) (SDF-1 receptor) (Fusin) (Leukocyte-derived seven transmembrane domain receptor) (LESTR) (LCR1) (FB22) (NPYRL) (HM89) (CD antigen CD184) 1.282 34 OPRM_HUMAN Mu-type opioid receptor (M-OR-1) (MOR-1) (Mu opioid receptor) (MOP) (hMOP) (Mu opiate receptor) 1.282 3 GNRR2_HUMAN Putative gonadotropin-releasing hormone II receptor (GnRH II receptor) (GnRH-II-R) (Type II GnRH receptor) 1.282 2 PE2R3_HUMAN Prostaglandin E2 receptor EP3 subtype (PGE2 receptor EP3 subtype) (PGE receptor EP3 subtype) (Prostanoid EP3 receptor) (PGE2-R) 1.282 2 LSHR_HUMAN Lutropin-choriogonadotropic hormone receptor (LH/CG-R) (Luteinizing hormone receptor) (LSH-R) (LHR) 1.282 1 TA2R_HUMAN Thromboxane A2 receptor (TXA2-R) (Prostanoid TP receptor) 1.282 12 ACM4_HUMAN Muscarinic acetylcholine receptor M4 1.282 1 FPR1_HUMAN fMet-Leu-Phe receptor (fMLP receptor) (N-formyl peptide receptor) (FPR) (N-formylpeptide chemoattractant receptor) 1.282 1 NPSR1_HUMAN Neuropeptide S receptor (G-protein coupled receptor 154) (G-protein coupled receptor for asthma susceptibility) (G-protein coupled receptor PGR14) 1.282 18 OPRK_HUMAN Kappa-type opioid receptor (K-OR-1) (KOR-1) 1.282 9 DRD3_HUMAN D(3) dopamine receptor (Dopamine D3 receptor) 1.282 22 ACM3_HUMAN Muscarinic acetylcholine receptor M3 1.282 1 EDNRA_HUMAN Endothelin-1 receptor (Endothelin A receptor) (hET-AR) (ETA-R) (ET-A) #### component 3: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.107 1297 SUB356 C(~C)(:C) 0.106 1307 SUB256 >= 1 aromatic ring 0.101 1253 SUB385 C(:C)(:C) 0.094 1202 SUB585 C:C-C=C-C 0.094 1095 SUB357 C(~C)(:C)(:C) 0.094 1202 SUB678 C-C=C-C:C 0.093 1177 SUB619 C:C-C-C:C 0.092 1238 SUB665 C-C=C-C=C 0.092 1219 SUB571 C:C-C-C 0.092 1197 SUB579 C-C:C-C:C 0.092 1193 SUB604 C-C:C:C-C 0.092 1211 SUB471 C:C-C=C 0.092 1211 SUB521 C=C-C:C 0.09 1247 SUB565 C=C-C=C 0.09 1205 SUB553 C:C-C:C 0.09 1209 SUB609 C-C-C-C:C 0.09 1209 SUB596 C:C-C-C-C 0.09 1206 SUB635 C-C-C:C-C 0.09 1206 SUB669 C-C:C-C-C 0.089 1592 SUB12 >= 8 C 0.089 1214 SUB371 C(~H)(:C) 0.086 745 SUB392 N(~C)(~C)(~C) 0.085 1176 SUB372 C(~H)(:C)(:C) 0.084 1513 SUB417 C=C 0.084 1024 SUB13 >= 16 C 0.083 1507 SUB442 C(-C)(=C) 0.082 24 SUB750 Nc1cc(N)ccc1 0.081 1085 SUB657 C-C-N-C-C 0.08 1191 SUB3 >= 16 H 0.077 1242 SUB431 C(-C)(-C)(=C) 0.076 1234 SUB614 C-N-C-C-C 0.075 1373 SUB334 C(~C)(~C)(~C) 0.075 1331 SUB391 N(~C)(~C) 0.075 686 SUB574 O-C-C=C 0.074 31 SUB813 NC1CC(N)CCC1 0.074 803 SUB258 >= 2 aromatic rings 0.074 1267 SUB710 C-C(C)-C-C-C 0.073 1387 SUB557 C=C-C-C 0.073 1387 SUB491 C-C-C=C 0.072 1559 SUB179 >= 1 any ring size 6 0.072 556 SUB181 >= 1 saturated or aromatic nitrogen-containing ring size 6 0.072 1179 SUB541 C-N-C-[#1] 0.072 1488 SUB352 C(~C)(~N) 0.072 419 SUB594 N-C-C-C-N 0.071 1426 SUB447 C(-H)(=C) 0.071 511 SUB612 N-C-C-N-C 0.071 1372 SUB641 C=C-C-C-C 0.07 1317 SUB709 C-C(C)-C-C 0.07 524 SUB570 N-C-C-N 0.07 1266 SUB346 C(~C)(~H)(~N) 0.07 1376 SUB525 C-C=C-C 0.07 1033 SUB697 C-C-C-C-C-C-C-C 0.069 212 SUB643 O-C-C-C=O 0.069 1501 SUB286 C-N 0.069 212 SUB582 O=C-C-C-O 0.069 194 SUB736 Cc1cc(O)ccc1 0.069 1265 SUB711 C-C-C(C)-C-C 0.068 1361 SUB679 C-C-C=C-C 0.068 1361 SUB661 C-C=C-C-C 0.068 369 SUB668 C=C-C-O-[#1] 0.067 179 SUB602 N-C:C:C-N 0.067 1375 SUB435 C(-C)(-H)(=C) 0.067 612 SUB656 O-C-C-C:C 0.067 1277 SUB689 C-C-C-C-C-C-C 0.066 579 SUB575 O-C-C:C-C 0.066 673 SUB182 >= 1 saturated or aromatic heteroatom-containing ring size 6 0.066 591 SUB549 O-C-C:C 0.065 1309 SUB593 N-C-C-C-C 0.065 740 SUB377 C(~N)(:C) 0.065 1515 SUB15 >= 1 N 0.064 1257 SUB684 N-C-C-C-C-C 0.064 1324 SUB366 C(~H)(~N) 0.064 1275 SUB180 >= 1 saturated or aromatic carbon-only ring size 6 0.063 724 SUB546 N-C:C-C 0.063 279 SUB822 CC1C(N)CCCC1 0.063 666 SUB496 C-N-C:C 0.063 448 SUB383 C(~O)(:C)(:C) 0.063 465 SUB382 C(~O)(:C) 0.063 452 SUB652 O-C:C:C-C 0.063 673 SUB642 O-C-C-C=C 0.063 1041 SUB186 >= 2 any ring size 6 0.063 484 SUB499 O-C=C-C 0.063 463 SUB542 O-C:C-C 0.063 455 SUB607 O-C:C-C-C 0.062 566 SUB193 >= 3 any ring size 6 0.062 649 SUB658 C-N-C:C-C 0.062 649 SUB586 C-C:C-N-C 0.061 1234 SUB517 [#1]-C=C-[#1] 0.061 817 SUB450 C(-N)(=C) 0.061 940 SUB608 N-C-C-C:C 0.061 411 SUB598 O=C-C-C:C 0.06 663 SUB620 O-C-C=C-C 0.06 1154 SUB341 C(~C)(~C)(~N) 0.06 1727 SUB2 >= 8 H 0.06 131 SUB625 O=C-C:C-N 0.06 359 SUB494 O=C-C:C 0.06 57 SUB589 O=C-C-C=O 0.059 324 SUB624 O=C-C:C-C 0.059 722 SUB438 C(-C)(-N)(=C) 0.058 243 SUB759 Cc1c(N)cccc1 # positive weight on protein domain 0.331 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.241 1 PF00204 DNA gyrase B 0.241 1 PF08070 DTHCT (NUC029), region 0.241 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.154 1 PF00186 Dihydrofolate reductase 0.138 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.11 43 PF00069 Protein kinase domain 0.094 13 PF00005 ABC transporter 0.092 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.085 2 PF00989 PAS fold 0.084 1 PF03073 TspO/MBR family 0.08 10 PF00664 ABC transporter transmembrane region 0.08 8 PF06512 Sodium ion transport-associated 0.074 18 PF00017 SH2 domain 0.072 3 PF00027 Cyclic nucleotide-binding domain 0.066 11 PF00018 SH3 domain 0.058 1 PF09396 Thrombin light chain 0.055 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.053 2 PF01061 ABC-2 type transporter 0.052 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.051 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.05 9 PF00209 Sodium:neurotransmitter symporter family 0.046 4 PF00042 Globin 0.045 2 PF01122 Eukaryotic cobalamin-binding protein 0.044 4 PF03098 Animal haem peroxidase 0.042 12 PF03953 Tubulin C-terminal domain 0.042 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.042 16 PF00282 Pyridoxal-dependent decarboxylase conserved domain 0.039 2 PF01048 Phosphorylase superfamily 0.039 3 PF00102 Protein-tyrosine phosphatase 0.039 2 PF02525 Flavodoxin-like fold 0.038 2 PF01126 Heme oxygenase 0.036 4 PF00757 Furin-like cysteine rich region 0.036 4 PF01030 Receptor L domain 0.035 2 PF08919 F-actin binding 0.035 1 PF00097 Zinc finger, C3HC4 type (RING finger), 0.035 3 PF01590 GAF domain 0.035 4 PF01467 Cytidylyltransferase 0.035 20 PF00067 Cytochrome P450 0.034 3 PF00183 Hsp90 protein 0.032 3 PF02737 3-hydroxyacyl-CoA dehydrogenase, NAD binding domain 0.032 1 PF08983 Domain of unknown function (DUF1856), 0.032 1 PF01923 Cobalamin adenosyltransferase 0.032 1 PF03308 ArgK protein 0.032 1 PF01642 Methylmalonyl-CoA mutase 0.032 28 PF00106 short chain dehydrogenase 0.032 1 PF07966 A1 Propeptide 0.032 3 PF00725 3-hydroxyacyl-CoA dehydrogenase, C-terminal domain 0.031 29 PF00520 Ion transport protein 0.03 1 PF02180 Bcl-2 homology region 4 0.03 3 PF01401 Angiotensin-converting enzyme 0.03 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.03 2 PF02310 B12 binding domain 0.029 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.029 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.029 1 PF02173 pKID domain 0.028 2 PF00170 bZIP transcription factor 0.028 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.028 5 PF00571 CBS domain 0.027 2 PF00026 Eukaryotic aspartyl protease 0.027 2 PF00645 Poly(ADP-ribose), polymerase and DNA-Ligase Zn-finger region 0.026 1 PF02036 SCP-2 sterol transfer family 0.026 2 PF00044 Glyceraldehyde 3-phosphate dehydrogenase, NAD binding domain 0.026 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.026 1 PF01575 MaoC like domain 0.026 2 PF02800 Glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain 0.025 1 PF06327 Domain of Unknown Function (DUF1053), 0.025 3 PF02793 Hormone receptor domain 0.025 4 PF07885 Ion channel 0.025 3 PF00002 7 transmembrane receptor (Secretin family), 0.025 1 PF00970 Oxidoreductase FAD-binding domain 0.025 2 PF00357 Integrin alpha cytoplasmic region 0.024 3 PF08441 Integrin alpha 0.024 1 PF00644 Poly(ADP-ribose), polymerase catalytic domain 0.024 1 PF02877 Poly(ADP-ribose), polymerase, regulatory domain 0.024 1 PF05406 WGR domain 0.024 1 PF06374 NADH-ubiquinone oxidoreductase subunit b14.5b (NDUFC2), 0.024 4 PF00579 tRNA synthetases class I (W and Y), 0.024 1 PF01268 Formate--tetrahydrofolate ligase 0.024 1 PF08063 PADR1 (NUC008), domain 0.024 1 PF00533 BRCA1 C Terminus (BRCT), domain 0.023 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.023 4 PF00229 TNF(Tumour Necrosis Factor), family 0.022 2 PF08669 Glycine cleavage T-protein C-terminal barrel domain 0.022 3 PF02196 Raf-like Ras-binding domain 0.022 1 PF01596 O-methyltransferase 0.022 2 PF01571 Aminomethyltransferase folate-binding domain 0.021 1 PF00340 Interleukin-1 / 18 0.021 1 PF02394 Interleukin-1 propeptide 0.02 2 PF04679 ATP dependent DNA ligase C terminal region 0.02 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.02 1 PF00294 pfkB family carbohydrate kinase 0.02 2 PF03024 Folate receptor family 0.02 1 PF00976 Corticotropin ACTH domain 0.02 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.02 1 PF08035 Opioids neuropeptide 0.02 2 PF00068 Phospholipase A2 0.02 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.02 1 PF01687 Riboflavin kinase 0.02 2 PF01068 ATP dependent DNA ligase domain # high scoring drugs 16.252 1 5770 (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-(3,4,5-trimethoxybenzoyl)oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]b-carboline-1-carboxylic acid methyl ester 15.896 1 8550 (1S,2R,3R,4aS,13bR,14aS)-2-methoxy-3-(3,4,5-trimethoxybenzoyl)oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]b-carboline-1-carboxylic acid methyl ester 15.806 1 32681 (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)acryloyl]oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]b-carboline-1-carboxylic acid methyl ester 15.727 1 5978 cristine 15.7 3 13342 blastine 15.63 1 60780 orelbine 15.552 1 40839 desine 15.17 3 4893 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2-furyl)methanone 14.893 1 16130199 uvirtide 14.774 3 3157 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-2-yl)methanone 14.563 2 16129618 Unknown 14.359 1 5287492 N-[2,2-difluoro-2-[(2R)-2-piperidyl]ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]oxazolo[4,5-c]pyridin-4-amine 14.231 1 447229 N6-methyl-N6-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine 14.221 1 16129617 racosactide 14.206 1 5583 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine 13.925 1 152946 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylic acid 13.79 1 47725 N-[2-[[2-[[2-[[2-[[1-(tert-butoxymethyl)-2-[[1-[[4-guanidino-1-[2-(ureidocarbamoyl)pyrrolidine-1-carbonyl]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 13.731 1 72271 7-Hydroxystaurosporine 13.723 1 4583 oxacin 13.723 1 149096 OFLOXACIN 13.647 1 123631 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine 13.59 1 447815 5-methyl-6-[(3,4,5-trimethoxy-N-methyl-anilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 13.575 1 448965 9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-amine 13.56 3 5401 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-tetrahydrofuran-2-yl-methanone 13.503 2 5379 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 13.383 1 3911 N-[2-[[2-[[2-[[2-[[1-[[1-[[1-[2-(ethylcarbamoyl)pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 13.383 2 36523 N-[2-[[2-[[2-[[2-[[2-[[1-[[1-[2-[(2-amino-2-oxo-ethyl)carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 13.186 1 60921 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-imidazole-4-carboxamide 13.172 2 5288094 1-[(3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylic acid 13.053 2 110635 (6R,12aR)-6-(1,3-benzodioxol-5-yl)-2-methyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]b-carboline-1,4-quinone 13.025 1 1714 6,7-dimethoxy-N-(3-methylsulfanylphenyl)quinazolin-4-amine 12.934 1 5687 3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol 12.924 1 444617 N6-[(2,5-dimethoxyphenyl)methyl]-N6-methyl-pyrido[2,3-d]pyrimidine-2,4,6-triamine 12.828 3 2092 N-[3-[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]propyl]tetrahydrofuran-2-carboxamide 12.805 1 6102812 2-[5-[3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propoxy]indol-1-yl]acetic acid 12.753 23 449328 [[(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate 12.669 2 208908 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine 12.617 1 5289455 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5R)-5-[(4S)-4-[5-[(1S)-2-(azepan-1-yl)-2-oxo-1-phenyl-ethyl]-4-thioxo-pyrazolo[3,4-d]pyrimidin-2-yl]-3-carbamoyl-4H-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate 12.502 1 446202 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate 12.444 1 34040 ergoline 12.347 12 44259 urosporine 12.303 1 176870 N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine 12.203 17 5886 [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate 12.189 1 5289514 4-(4-fluorophenyl)-5-(3-isopropyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxazole 12.176 2 60838 notecan 12.174 1 3035817 pound K-252a 12.083 1 446201 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate 12.016 1 54369 6-[(2,5-dimethoxyphenyl)methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine 11.895 1 156422 1-[5-tert-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea 11.846 1 2541 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid 11.841 1 65999 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-benzimidazol-1-yl]methyl]phenyl]benzoic acid 11.719 7 5462245 cobaltic [(2S,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [1-methyl-2-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] hydrogen phosphate cyanide 11.634 10 439154 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] hydrogen phosphate 11.534 1 446753 6-[(Z)-2-(2,5-dimethoxyphenyl)vinyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine 11.321 4 2161 2-amino-7-isopropyl-5-oxo-chromeno[2,3-b]pyridine-3-carboxylic acid 11.305 1 16132441 irudin 11.221 3 2247 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidyl]benzimidazol-2-amine 11.201 3 60700 otecan 11.193 10 2585 1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol 11.184 4 448991 2-chloro-4-[[2-[[(1R)-1-(hydroxymethyl)-2-methyl-propyl]amino]-9-isopropyl-purin-6-yl]amino]benzoic acid 11.148 5 5291 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide 11.138 1 16133850 IPARATIDE 11.125 2 126941 (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid 11.111 8 11953898 cobalt; [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(1S)-1-methyl-2-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] phosphate; hydrate 11.105 1 444763 6-(oxaloamino)-1H-indole-5-carboxylic acid 11.099 3 8549 (R)-(6-methoxy-4-quinolyl)-[(2S,5R)-5-vinylquinuclidin-2-yl]methanol 11.099 6 441074 (S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol 11.071 4 5289419 (3Z)-3-(1H-imidazol-5-ylmethylene)-5-methoxy-indolin-2-one 11.06 0 10531 ydroergotamine 11.027 2 16129715 Unknown 11.027 1 16131215 relix 11.015 1 4369491 9-hydroxy-4-phenyl-6H-pyrrolo[3,4-c]carbazole-1,3-dione 10.911 1 447837 2-[4-[(2S)-2-(carboxyamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-N-oxalo-anilino]benzoic acid 10.868 0 60654 asetron 10.796 1 3710 4-[3-(2-amino-2-oxo-ethyl)-1-benzyl-2-methyl-indol-5-yl]oxybutanoic acid 10.785 1 5494414 2-[[[2-[[(1R)-1-(hydroxymethyl)propyl]amino]-9-isopropyl-purin-6-yl]amino]methyl]phenol 10.749 1 445967 4-(cyclohexylmethoxy)-1H-imidazo[4,5-c]pyridin-6-amine 10.737 1 3711 3-[3-(2-amino-2-oxo-ethyl)-1-benzyl-2-methyl-indol-5-yl]oxypropylphosphonic acid 10.696 1 130881 (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(1-hydroxy-1-methyl-ethyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate 10.653 1 4908 N4-(6-methoxy-8-quinolyl)pentane-1,4-diamine 10.642 6 115100 N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-7-yl]-4-(4-phenylbutoxy)benzamide 10.586 1 16129616 calcin 10.529 1 5578 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine 10.461 1 592735 oloid mesylate 10.403 0 4595 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one 10.398 1 60594 3-amino-N-[(1S)-2-[[(1S)-2-[[(1S,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-hexyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-1-[(4-methoxyphenyl)methyl]-2-oxo-ethyl]-3-methyl-butanamide 10.389 1 4369496 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide 10.337 1 5462516 (1R,2R,4R,6S,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[4-[4-(3-pyridyl)imidazol-1-yl]butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone 10.322 1 446752 5-methyl-6-[(5-quinolylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 10.309 2 3025 2-butoxy-N-(2-diethylaminoethyl)quinoline-4-carboxamide 10.283 1 71306 7-(4-aminobutyl)-N-[2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-16-[(2-amino-3-phenyl-propanoyl)amino]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-4-isopropyl-3,6,9,12,15-pentaoxo-18,19-dithia-2,5,8,11,14-pentazacycloicosane-1-carboxamide 10.257 1 168399 (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2R)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxo-butanoic acid 10.252 1 62959 7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid 10.251 1 4680 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline 10.246 2 151171 N-[4-(2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenyl-benzamide 10.225 4 5360515 trexone 10.181 1 448436 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine 10.166 2 4212 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione 10.132 0 2099 5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one 10.113 1 47576 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone # high scoring proteins 29.837 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 5.911 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 5.258 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 4.164 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 4.124 15 KCNH2_HUMAN Potassium voltage-gated channel subfamily H member 2 (Voltage-gated potassium channel subunit Kv11.1) (Ether-a-go-go-related gene potassium channel 1) (Ether-a-go-go-related protein 1) (Eag-related protein 1) (ERG-1) (hERG-1) (hERG1) (H-ERG) (Eag homolog) 4.124 1 KCNH6_HUMAN Potassium voltage-gated channel subfamily H member 6 (Voltage-gated potassium channel subunit Kv11.2) (Ether-a-go-go-related gene potassium channel 2) (Ether-a-go-go-related protein 2) (Eag-related protein 2) (ERG-2) (hERG-2) (hERG2) 3.593 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 3.23 19 BZRP_HUMAN nil 3.146 1 ENPL_HUMAN Endoplasmin (Heat shock protein 90 kDa beta member 1) (94 kDa glucose-regulated protein) (GRP-94) (gp96 homolog) (Tumor rejection antigen 1) 3.146 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 3.146 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 3.122 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 2.717 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 2.684 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 2.523 6 C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (C1-THF synthase) [Includes: Methylenetetrahydrofolate dehydrogenase (EC 1.5.1.5), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9), Formyltetrahydrofolate synthetase (EC 6.3.4.3)] 2.461 1 ABCG1_HUMAN ATP-binding cassette sub-family G member 1 (ATP-binding cassette transporter 8) (White protein homolog) 2.461 7 ABCG2_HUMAN ATP-binding cassette sub-family G member 2 (Placenta-specific ATP-binding cassette transporter) (Breast cancer resistance protein) (Mitoxantrone resistance-associated protein) (CDw338) (CD antigen CD338) 2.411 2 ABL2_HUMAN Tyrosine-protein kinase ABL2 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 2) (Abelson-related gene protein) (Tyrosine-protein kinase ARG) 2.411 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 2.371 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 2.338 5 BCL2_HUMAN Apoptosis regulator Bcl-2 2.267 2 DHB4_HUMAN Peroxisomal multifunctional enzyme type 2 (MFE-2) (D-bifunctional protein) (DBP) (17-beta-hydroxysteroid dehydrogenase 4) (17-beta-HSD 4) [Includes: 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35), 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholest-24-enoyl-CoA hydratase (EC 4.2.1.107)] 2.17 1 MET_HUMAN Hepatocyte growth factor receptor (HGF receptor) (EC 2.7.10.1) (Scatter factor receptor) (SF receptor) (HGF/SF receptor) (Tyrosine-protein kinase Met) (Proto-oncogene c-Met) 2.132 1 CCKAR_HUMAN Cholecystokinin receptor type A (CCK-A receptor) (CCK-AR) (Cholecystokinin-1 receptor) (CCK1-R) 2.064 2 MUTA_HUMAN Methylmalonyl-CoA mutase, mitochondrial (MCM) (EC 5.4.99.2) (Methylmalonyl-CoA isomerase) 2.049 1 KCNH7_HUMAN Potassium voltage-gated channel subfamily H member 7 (Voltage-gated potassium channel subunit Kv11.3) (Ether-a-go-go-related gene potassium channel 3) (Ether-a-go-go-related protein 3) (Eag-related protein 3) (ERG-3) (hERG-3) 2.03 1 CXA1_HUMAN Gap junction alpha-1 protein (Connexin-43) (Cx43) (Gap junction 43 kDa heart protein) 2.009 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 2.009 2 CFTR_HUMAN Cystic fibrosis transmembrane conductance regulator (CFTR) (Channel conductance-controlling ATPase) (EC 3.6.3.49) (cAMP-dependent chloride channel) (ATP-binding cassette transporter sub-family C member 7) 2.009 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 2.009 1 TAP1_HUMAN Antigen peptide transporter 1 (APT1) (Peptide transporter TAP1) (ATP-binding cassette sub-family B member 2) (Peptide supply factor 1) (Peptide transporter PSF1) (PSF-1) (Peptide transporter involved in antigen processing 1) (Really interesting new gene 4 protein) 2.009 23 MDR1_HUMAN Multidrug resistance protein 1 (EC 3.6.3.44) (ATP-binding cassette sub-family B member 1) (P-glycoprotein 1) (CD antigen CD243) 2.009 1 MRP4_HUMAN Multidrug resistance-associated protein 4 (ATP-binding cassette sub-family C member 4) (MRP/cMOAT-related ABC transporter) (Multi-specific organic anion transporter B) (MOAT-B) 2.009 5 MRP2_HUMAN Canalicular multispecific organic anion transporter 1 (ATP-binding cassette sub-family C member 2) (Multidrug resistance-associated protein 2) (Canalicular multidrug resistance protein) 2.009 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 2.009 1 MRP3_HUMAN Canalicular multispecific organic anion transporter 2 (ATP-binding cassette sub-family C member 3) (Multidrug resistance-associated protein 3) (Multi-specific organic anion transporter D) (MOAT-D) 2.009 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 1.975 3 RENI_HUMAN Renin (EC 3.4.23.15) (Angiotensinogenase) 1.951 1 MUC2_HUMAN Mucin-2 (MUC-2) (Intestinal mucin-2) 1.928 3 CREB1_HUMAN Cyclic AMP-responsive element-binding protein 1 (cAMP-responsive element-binding protein 1) (CREB-1) 1.887 1 A2MG_HUMAN Alpha-2-macroglobulin (Alpha-2-M) (C3 and PZP-like alpha-2-macroglobulin domain-containing protein 5) 1.885 1 STAT1_HUMAN Signal transducer and activator of transcription 1-alpha/beta (Transcription factor ISGF-3 components p91/p84) 1.885 1 STA5B_HUMAN Signal transducer and activator of transcription 5B 1.881 1 DNL3_HUMAN nil 1.839 1 ECHA_HUMAN Trifunctional enzyme subunit alpha, mitochondrial (TP-alpha) (78 kDa gastrin-binding protein) [Includes: Long-chain enoyl-CoA hydratase (EC 4.2.1.17), Long chain 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.211)] 1.839 1 ECHP_HUMAN Peroxisomal bifunctional enzyme (PBE) (PBFE) [Includes: Enoyl-CoA hydratase/3,2-trans-enoyl-CoA isomerase (EC 4.2.1.17) (EC 5.3.3.8), 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35)] 1.777 3 TRI13_HUMAN Tripartite motif-containing protein 13 (Ret finger protein 2) (Putative tumor suppressor RFP2) (Leukemia-associated protein 5) (B-cell chronic lymphocytic leukemia tumor suppressor Leu5) (RING finger protein 77) 1.707 1 FSHR_HUMAN Follicle-stimulating hormone receptor (FSH-R) (Follitropin receptor) 1.672 1 SCN8A_HUMAN Sodium channel protein type 8 subunit alpha (Sodium channel protein type VIII subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.6) 1.659 2 IL1B_HUMAN Interleukin-1 beta (IL-1 beta) (Catabolin) 1.595 2 MTDC_HUMAN Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial [Includes: NAD-dependent methylenetetrahydrofolate dehydrogenase (EC 1.5.1.15), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9)] 1.58 1 PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) (Protein-tyrosine phosphatase 2C) (PTP-2C) (Protein-tyrosine phosphatase 1D) (PTP-1D) (SH-PTP3) (SH-PTP2) (SHP-2) (Shp2) 1.565 3 METH_HUMAN Methionine synthase (EC 2.1.1.13) (5-methyltetrahydrofolate--homocysteine methyltransferase) (Vitamin-B12 dependent methionine synthase) (MS) 1.542 1 APOB_HUMAN Apolipoprotein B-100 (Apo B-100) [Cleaved into: Apolipoprotein B-48 (Apo B-48)] 1.519 3 NK1R_HUMAN Substance-P receptor (SPR) (NK-1 receptor) (NK-1R) (Tachykinin receptor 1) 1.519 31 ADA2A_HUMAN Alpha-2A adrenergic receptor (Alpha-2A adrenoreceptor) (Alpha-2A adrenoceptor) (Alpha-2AAR) (Alpha-2 adrenergic receptor subtype C10) 1.519 5 AA1R_HUMAN Adenosine receptor A1 1.519 1 OPRX_HUMAN Nociceptin receptor (Orphanin FQ receptor) (Kappa-type 3 opioid receptor) (KOR-3) 1.519 1 FFAR1_HUMAN Free fatty acid receptor 1 (G-protein coupled receptor 40) 1.519 1 EDNRA_HUMAN Endothelin-1 receptor (Endothelin A receptor) (hET-AR) (ETA-R) (ET-A) 1.519 1 CLTR2_HUMAN Cysteinyl leukotriene receptor 2 (CysLTR2) (G-protein coupled receptor HG57) (HPN321) (G-protein coupled receptor GPCR21) (hGPCR21) 1.519 4 ADRB3_HUMAN Beta-3 adrenergic receptor (Beta-3 adrenoreceptor) (Beta-3 adrenoceptor) 1.519 1 HRH3_HUMAN Histamine H3 receptor (HH3R) (H3R) (G-protein coupled receptor 97) 1.519 2 AA2BR_HUMAN Adenosine receptor A2b 1.519 2 MTR1A_HUMAN Melatonin receptor type 1A (Mel1a receptor) (Mel-1A-R) 1.519 4 DRD5_HUMAN D(1B) dopamine receptor (D1beta dopamine receptor) (D(5) dopamine receptor) (Dopamine D5 receptor) 1.519 32 ADA1B_HUMAN Alpha-1B adrenergic receptor (Alpha-1B adrenoreceptor) (Alpha-1B adrenoceptor) 1.519 1 GPR18_HUMAN N-arachidonyl glycine receptor (NAGly receptor) (G-protein coupled receptor 18) 1.519 1 SSR1_HUMAN Somatostatin receptor type 1 (SS-1-R) (SS1-R) (SS1R) (SRIF-2) 1.519 28 DRD1_HUMAN D(1A) dopamine receptor (Dopamine D1 receptor) 1.519 2 NK2R_HUMAN Substance-K receptor (SKR) (Neurokinin A receptor) (NK-2 receptor) (NK-2R) (Tachykinin receptor 2) 1.519 1 TAAR1_HUMAN Trace amine-associated receptor 1 (Trace amine receptor 1) (TaR-1) 1.519 12 ACM4_HUMAN Muscarinic acetylcholine receptor M4 1.519 4 PI2R_HUMAN Prostacyclin receptor (Prostanoid IP receptor) (Prostaglandin I2 receptor) (PGI2 receptor) (PGI receptor) 1.519 11 AGTR1_HUMAN Type-1 angiotensin II receptor (Angiotensin II type-1 receptor) (AT1) (AT1AR) (AT1BR) 1.519 3 PE2R2_HUMAN Prostaglandin E2 receptor EP2 subtype (PGE2 receptor EP2 subtype) (PGE receptor EP2 subtype) (Prostanoid EP2 receptor) 1.519 8 HRH2_HUMAN Histamine H2 receptor (HH2R) (H2R) (Gastric receptor I) 1.519 10 ACM5_HUMAN Muscarinic acetylcholine receptor M5 1.519 3 GNRR2_HUMAN Putative gonadotropin-releasing hormone II receptor (GnRH II receptor) (GnRH-II-R) (Type II GnRH receptor) 1.519 51 ACM1_HUMAN Muscarinic acetylcholine receptor M1 1.519 34 OPRM_HUMAN Mu-type opioid receptor (M-OR-1) (MOR-1) (Mu opioid receptor) (MOP) (hMOP) (Mu opiate receptor) 1.519 1 CNR2_HUMAN Cannabinoid receptor 2 (CB-2) (hCB2) (CB2) (CX5) 1.519 1 SSR5_HUMAN Somatostatin receptor type 5 (SS-5-R) (SS5-R) (SS5R) 1.519 1 MTR1B_HUMAN Melatonin receptor type 1B (Mel1b receptor) (Mel-1B-R) 1.519 2 PE2R3_HUMAN Prostaglandin E2 receptor EP3 subtype (PGE2 receptor EP3 subtype) (PGE receptor EP3 subtype) (Prostanoid EP3 receptor) (PGE2-R) 1.519 1 TA2R_HUMAN Thromboxane A2 receptor (TXA2-R) (Prostanoid TP receptor) 1.519 51 DRD2_HUMAN D(2) dopamine receptor (Dopamine D2 receptor) 1.519 30 ACM2_HUMAN Muscarinic acetylcholine receptor M2 1.519 3 V1BR_HUMAN Vasopressin V1b receptor (V1bR) (Vasopressin V3 receptor) (AVPR V3) (AVPR V1b) (Antidiuretic hormone receptor 1b) 1.519 63 HRH1_HUMAN Histamine H1 receptor (HH1R) (H1R) 1.519 1 BKRB2_HUMAN B2 bradykinin receptor (BK-2 receptor) (B2R) 1.519 2 G109A_HUMAN G-protein coupled receptor 109A (Niacin receptor 1) (Nicotinic acid receptor) (G-protein coupled receptor HM74A) 1.519 1 CXCR4_HUMAN C-X-C chemokine receptor type 4 (CXC-R4) (CXCR-4) (Stromal cell-derived factor 1 receptor) (SDF-1 receptor) (Fusin) (Leukocyte-derived seven transmembrane domain receptor) (LESTR) (LCR1) (FB22) (NPYRL) (HM89) (CD antigen CD184) 1.519 33 ADRB2_HUMAN Beta-2 adrenergic receptor (Beta-2 adrenoreceptor) (Beta-2 adrenoceptor) 1.519 2 G109B_HUMAN G-protein coupled receptor 109B (Niacin receptor 2) (Nicotinic acid receptor 2) (G-protein coupled receptor HM74B) (G-protein coupled receptor HM74) 1.519 9 DRD4_HUMAN D(4) dopamine receptor (Dopamine D4 receptor) (D(2C) dopamine receptor) 1.519 2 AA2AR_HUMAN Adenosine receptor A2a 1.519 34 ADRB1_HUMAN Beta-1 adrenergic receptor (Beta-1 adrenoreceptor) (Beta-1 adrenoceptor) 1.519 2 AA3R_HUMAN Adenosine receptor A3 1.519 3 V2R_HUMAN Vasopressin V2 receptor (V2R) (AVPR V2) (Renal-type arginine vasopressin receptor) (Antidiuretic hormone receptor) #### component 4: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.137 12 SUB809 SC1CC(S)CCC1 0.137 12 SUB746 Sc1cc(S)ccc1 0.132 88 SUB862 CC1C(O)CCC1 0.132 88 SUB841 CC1CC(O)CC1 0.128 121 SUB243 >= 1 saturated or aromatic carbon-only ring size 9 0.127 465 SUB242 >= 1 any ring size 9 0.126 98 SUB840 CC1CC(C)CC1 0.125 84 SUB253 >= 1 unsaturated non-aromatic carbon-only ring size 10 0.123 13 SUB832 SC1C(Cl)CCCC1 0.123 13 SUB769 Sc1c(Cl)cccc1 0.121 140 SUB861 CC1C(C)CCC1 0.112 157 SUB145 >= 1 saturated or aromatic carbon-only ring size 5 0.111 434 SUB249 >= 1 any ring size 10 0.106 129 SUB183 >= 1 unsaturated non-aromatic carbon-only ring size 6 0.098 113 SUB484 N-S-C:C 0.095 37 SUB789 SC1CCC(N)CC1 0.095 196 SUB250 >= 1 saturated or aromatic carbon-only ring size 10 0.095 37 SUB726 Sc1ccc(N)cc1 0.094 77 SUB389 C(:C)(:N)(:N) 0.094 235 SUB712 C-C(C)(C)-C-C 0.093 152 SUB306 N-S 0.093 261 SUB777 CC1CCC(C)CC1 0.092 795 SUB144 >= 1 any ring size 5 0.092 242 SUB335 C(~C)(~C)(~C)(~C) 0.09 164 SUB466 O=S-C-C 0.089 179 SUB458 S(-C)(=O) 0.089 125 SUB261 >= 3 hetero-aromatic rings 0.089 179 SUB415 S(~C)(~O) 0.088 283 SUB675 N-C-N-C:C 0.087 544 SUB554 O=C-C=C 0.085 15 SUB727 Sc1ccc(Cl)cc1 0.085 160 SUB338 C(~C)(~C)(~C)(~O) 0.085 15 SUB790 SC1CCC(Cl)CC1 0.083 309 SUB798 CC1CC(C)CCC1 0.08 190 SUB460 S(=O)(=O) 0.078 179 SUB602 N-C:C:C-N 0.078 195 SUB459 S(-O)(=O) 0.077 566 SUB193 >= 3 any ring size 6 0.077 253 SUB433 C(-C)(-C)(=O) 0.076 474 SUB672 O=C-C=C-C 0.075 70 SUB32 >= 2 P 0.075 229 SUB573 N:C:N:C 0.074 233 SUB505 N:C:N-C 0.074 167 SUB379 C(~N)(:C)(:N) 0.073 165 SUB622 N-C:C:C:N 0.072 240 SUB390 C(:N)(:N) 0.072 117 SUB360 C(~C)(:N)(:N) 0.071 177 SUB486 N:C:C:N 0.071 230 SUB151 >= 2 any ring size 5 0.071 191 SUB500 N-C:C:N 0.07 222 SUB384 C(~S)(:C) 0.07 259 SUB485 N-C:N:C 0.07 1450 SUB20 >= 2 O 0.069 333 SUB682 O-C-C-C-C-O 0.069 220 SUB532 S-C:C-C 0.069 117 SUB706 O=C-C-C-C-C(O)-C 0.068 200 SUB548 N-C:C-N 0.068 21 SUB461 C-C-C#C 0.068 1033 SUB342 C(~C)(~C)(~O) 0.067 305 SUB597 N=C-N-C-C 0.067 346 SUB819 CC1C(C)CCCC1 0.067 142 SUB398 N(~C)(:C)(:C) 0.066 283 SUB380 C(~N)(:N) 0.066 199 SUB533 S-C:C-[#1] 0.066 1041 SUB186 >= 2 any ring size 6 0.065 66 SUB534 S-C:C-N 0.064 402 SUB700 O-C-C-C-C-C(C)-C 0.064 205 SUB387 C(:C)(:C)(:N) 0.063 43 SUB768 Sc1c(N)cccc1 0.062 336 SUB520 N=C-N-C 0.062 384 SUB673 O=C-C=C-[#1] 0.061 527 SUB572 [#1]-C-O-[#1] 0.061 1507 SUB442 C(-C)(=C) 0.061 169 SUB154 >= 2 saturated or aromatic heteroatom-containing ring size 5 0.061 245 SUB244 >= 1 saturated or aromatic nitrogen-containing ring size 9 0.061 1513 SUB417 C=C 0.061 44 SUB831 SC1C(N)CCCC1 0.06 426 SUB655 N-C-N-C-C 0.059 440 SUB561 N-C-N-C 0.059 18 SUB429 C(#C)(-H) 0.059 283 SUB259 >= 2 hetero-aromatic rings 0.059 567 SUB340 C(~C)(~C)(~H)(~O) 0.059 99 SUB35 >= 2 S 0.058 62 SUB158 >= 3 any ring size 5 0.058 666 SUB496 C-N-C:C 0.057 297 SUB245 >= 1 saturated or aromatic heteroatom-containing ring size 9 0.057 813 SUB21 >= 4 O 0.057 1559 SUB179 >= 1 any ring size 6 0.057 524 SUB376 C(~N)(~N) 0.056 27 SUB428 C(#C)(-C) 0.056 27 SUB418 C#C 0.056 320 SUB492 C-N:C-[#1] 0.055 162 SUB613 N-C-O-C-C 0.055 418 SUB34 >= 1 S 0.055 649 SUB658 C-N-C:C-C 0.055 330 SUB778 CC1CCC(O)CC1 0.055 649 SUB586 C-C:C-N-C 0.055 357 SUB522 C:N-C-[#1] 0.055 335 SUB374 C(~H)(:N) 0.055 398 SUB260 >= 3 aromatic rings # positive weight on protein domain 0.314 4 PF00194 Eukaryotic-type carbonic anhydrase 0.217 1 PF02159 Oestrogen receptor 0.216 2 PF00191 Annexin 0.206 1 PF02155 Glucocorticoid receptor 0.157 1 PF02161 Progesterone receptor 0.155 26 PF00105 Zinc finger, C4 type (two domains), 0.155 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.138 3 PF08403 Amino acid permease N-terminal 0.129 2 PF02254 TrkA-N domain 0.129 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.12 1 PF00186 Dihydrofolate reductase 0.115 1 PF01735 Lysophospholipase catalytic domain 0.115 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.11 4 PF00689 Cation transporting ATPase, C-terminus 0.11 4 PF00690 Cation transporter/ATPase, N-terminus 0.109 43 PF00069 Protein kinase domain 0.108 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.095 5 PF00122 E1-E2 ATPase 0.093 28 PF00106 short chain dehydrogenase 0.09 2 PF01048 Phosphorylase superfamily 0.087 1 PF02166 Androgen receptor 0.083 6 PF00702 haloacid dehalogenase-like hydrolase 0.08 5 PF00571 CBS domain 0.071 8 PF00079 Serpin (serine protease inhibitor), 0.068 3 PF02737 3-hydroxyacyl-CoA dehydrogenase, NAD binding domain 0.068 3 PF00725 3-hydroxyacyl-CoA dehydrogenase, C-terminal domain 0.066 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.062 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.062 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.062 4 PF00962 Adenosine/AMP deaminase 0.062 12 PF03953 Tubulin C-terminal domain 0.057 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.057 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.057 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.057 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.057 13 PF00005 ABC transporter 0.056 16 PF00171 Aldehyde dehydrogenase family 0.055 9 PF00107 Zinc-binding dehydrogenase 0.05 18 PF00017 SH2 domain 0.05 10 PF00664 ABC transporter transmembrane region 0.049 1 PF08070 DTHCT (NUC029), region 0.049 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.049 11 PF00018 SH3 domain 0.049 6 PF00248 Aldo/keto reductase family 0.049 1 PF00204 DNA gyrase B 0.048 7 PF02866 lactate/malate dehydrogenase, alpha/beta C-terminal domain 0.048 7 PF00056 lactate/malate dehydrogenase, NAD binding domain 0.048 1 PF02223 Thymidylate kinase 0.046 1 PF05652 Scavenger mRNA decapping enzyme (DcpS), N-terminal 0.046 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.044 2 PF08919 F-actin binding 0.043 2 PF01122 Eukaryotic cobalamin-binding protein 0.042 4 PF01467 Cytidylyltransferase 0.041 2 PF02800 Glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain 0.041 2 PF00044 Glyceraldehyde 3-phosphate dehydrogenase, NAD binding domain 0.041 3 PF01590 GAF domain 0.04 6 PF00168 C2 domain 0.04 3 PF00156 Phosphoribosyl transferase domain 0.039 1 PF01575 MaoC like domain 0.039 5 PF00501 AMP-binding enzyme 0.039 1 PF02036 SCP-2 sterol transfer family 0.038 1 PF00970 Oxidoreductase FAD-binding domain 0.038 4 PF01030 Receptor L domain 0.038 4 PF00757 Furin-like cysteine rich region 0.037 4 PF00180 Isocitrate/isopropylmalate dehydrogenase 0.037 2 PF02525 Flavodoxin-like fold 0.035 2 PF01126 Heme oxygenase 0.034 3 PF00361 NADH-Ubiquinone/plastoquinone (complex I), , various chains 0.034 3 PF00676 Dehydrogenase E1 component 0.034 1 PF02233 NAD(P), transhydrogenase beta subunit 0.033 1 PF01119 DNA mismatch repair protein, C-terminal domain 0.033 3 PF00378 Enoyl-CoA hydratase/isomerase family 0.033 1 PF12473 Kinesin protein 0.033 1 PF00498 FHA domain 0.033 1 PF12423 Kinesin protein 1B 0.033 1 PF08676 MutL C terminal dimerisation domain 0.032 1 PF03770 Inositol polyphosphate kinase 0.031 1 PF01652 Eukaryotic initiation factor 4E 0.031 3 PF03949 Malic enzyme, NAD binding domain 0.031 3 PF00390 Malic enzyme, N-terminal domain 0.031 2 PF05222 Alanine dehydrogenase/PNT, N-terminal domain 0.031 2 PF01230 HIT domain 0.031 2 PF01262 Alanine dehydrogenase/PNT, C-terminal domain 0.03 1 PF03308 ArgK protein 0.03 1 PF08996 DNA Polymerase alpha zinc finger 0.03 1 PF00136 DNA polymerase family B 0.03 1 PF01642 Methylmalonyl-CoA mutase 0.03 1 PF01923 Cobalamin adenosyltransferase 0.03 1 PF03104 DNA polymerase family B, exonuclease domain 0.03 5 PF00071 Ras family 0.029 1 PF12497 Estrogen receptor beta 0.028 2 PF01068 ATP dependent DNA ligase domain 0.028 1 PF01404 Ephrin receptor ligand binding domain 0.028 3 PF08515 Transforming growth factor beta type I GS-motif 0.028 1 PF00536 SAM domain (Sterile alpha motif), 0.028 2 PF04679 ATP dependent DNA ligase C terminal region 0.028 3 PF00225 Kinesin motor domain 0.028 3 PF01064 Activin types I and II receptor domain 0.027 3 PF00183 Hsp90 protein 0.027 2 PF05347 Complex 1 protein (LYR family), # high scoring drugs 15.764 5 2910 3-(6-bicyclo[2.2.1]hept-2-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 15.039 1 446201 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate 14.432 6 5560 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 14.03 6 4121 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 13.613 5 2343 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 13.531 1 4870 6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 12.732 5 3639 6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 12.584 5 2720 6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 12.035 2 5360373 3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl]amino]propyl-dimethyl-sulfonium 11.99 1 440021 S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 2-methylprop-2-enethioate 11.969 127 439153 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate 11.954 17 5886 [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate 11.836 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 11.771 1 444451 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate 11.685 1 439214 S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-oxobutanethioate 11.633 23 449328 [[(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate 11.612 2 5288094 1-[(3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylic acid 11.599 1 5288565 (3S)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxo-pentanoate 11.591 2 445344 S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] octanethioate 11.52 1 644065 S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-hydroxybutanethioate 11.485 1 174251 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3R)-4-[[3-[2-(disulfanyl)ethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate 11.48 2 446336 [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-3H-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate 11.448 1 440210 bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate 11.403 1 5289615 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate 11.371 1 3038 4,5-dichlorobenzene-1,3-disulfonamide 11.308 1 6858209 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl]oxy-hydroxy-phosphoryl]methyl]phosphinic acid 11.157 10 439154 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] hydrogen phosphate 11.081 3 87642 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate 10.937 1 448575 S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 4-nitrobutanethioate 10.913 1 5289455 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5R)-5-[(4S)-4-[5-[(1S)-2-(azepan-1-yl)-2-oxo-1-phenyl-ethyl]-4-thioxo-pyrazolo[3,4-d]pyrimidin-2-yl]-3-carbamoyl-4H-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate 10.754 2 443958 inonide 10.639 2 6215 andone 10.539 1 5330608 4-[[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino]benzenesulfonamide 10.531 2 9642 ocinonide 10.5 2 48175 [(6S,9R,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate 10.468 3 82153 nisolide 10.444 0 10214 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl sulfo hydrogen phosphate 10.425 1 446202 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate 10.408 2 15209 randrenolide 10.4 1 5288527 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide 10.376 1 32798 [(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate 10.315 2 208908 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine 10.227 1 5311066 dnacinolone 10.223 2 123620 (9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 10.192 13 33113 [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid 10.189 1 63006 esonide 10.186 1 444033 lesonide 10.1 3 440317 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] dihydroxyphosphinothioyl hydrogen phosphate 9.968 31 5957 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 9.908 2 159296 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 9.908 2 440141 [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 9.908 23 6022 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 9.907 2 91532 [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]methylphosphonic acid 9.907 1 91557 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid 9.899 3 4679 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole 9.888 1 3883 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfinyl]-1H-benzimidazole 9.847 1 446795 [(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 9.719 2 5287975 [(2R,3S,4R,5R)-3,4-dihydroxy-5-(7H-purin-9-ium-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 9.676 5 30751 [(2R,3S,4S,5R)-5-(6-amino-2-fluoro-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 9.676 2 31307 (8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 9.63 2 636374 [(7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate 9.607 3 4594 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole 9.559 12 2265 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine 9.533 2 444025 chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate 9.519 2 5029 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfinyl]-1H-benzimidazole 9.496 3 444036 [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate 9.441 1 5326879 [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone 9.417 7 5462245 cobaltic [(2S,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [1-methyl-2-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] hydrogen phosphate cyanide 9.388 17 6083 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 9.238 1 168120 [(2R,3S,4R,5R)-5-(6-amino-8-bromo-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 9.093 4 28417 azol 9.07 3 5361 8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid 9.067 1 71414 [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-acetoxyacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate 9.067 3 443980 [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2,2-dimethylpropanoate 9.046 8 11953898 cobalt; [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(1S)-1-methyl-2-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] phosphate; hydrate 8.949 3 104865 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide 8.894 1 52421 [2-(17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] propanoate 8.892 2 20469 (8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 8.763 6 5743 (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 8.763 2 9782 (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 8.763 1 5875 (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 8.736 5 2315 3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 8.711 6 3647 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 8.656 1 31378 (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one 8.634 2 9878 (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 8.623 1 60921 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-imidazole-4-carboxamide 8.572 3 13109 (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one 8.572 2 40976 (17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one 8.572 1 6230 (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one 8.503 2 119182 (2R,3R,4S,5R)-5-(6-amino-2-chloro-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol 8.475 2 6741 (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 8.475 1 5755 (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 8.462 2 68873 spirenone 8.455 1 439176 (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol 8.421 1 5287674 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol; dihydroxy(oxo)tungsten 8.384 3 60961 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 8.368 5 5754 (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one 8.327 1 121959 [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-3H-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate 8.284 1 172469 1-amino-4-[4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid 8.215 2 20279 (2R,3S,5R)-5-(6-amino-2-chloro-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol # high scoring proteins 10.518 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 10.093 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 9.566 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 8.244 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 7.06 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 7.06 19 AT1A1_HUMAN Sodium/potassium-transporting ATPase subunit alpha-1 (Na(+)/K(+) ATPase alpha-1 subunit) (EC 3.6.3.9) (Sodium pump subunit alpha-1) 7.06 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 6.724 1 Q5SQR9_HUMAN nil 6.724 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 6.491 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 5.94 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 5.94 2 CAH12_HUMAN Carbonic anhydrase 12 (EC 4.2.1.1) (Carbonic anhydrase XII) (CA-XII) (Carbonate dehydratase XII) (Tumor antigen HOM-RCC-3.1.3) 5.94 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 5.94 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 5.764 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 5.764 1 ANXA3_HUMAN Annexin A3 (Annexin-3) (Annexin III) (Lipocortin III) (Placental anticoagulant protein III) (PAP-III) (35-alpha calcimedin) (Inositol 1,2-cyclic phosphate 2-phosphohydrolase) 5.595 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 4.951 8 PA24A_HUMAN Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase), Lysophospholipase (EC 3.1.1.5)] 4.533 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 4.426 2 KIF1A_HUMAN Kinesin-like protein KIF1A (Axonal transporter of synaptic vesicles) (Microtubule-based motor KIF1A) (Unc-104- and KIF1A-related protein) (hUnc-104) 4.078 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 3.662 1 ECHP_HUMAN Peroxisomal bifunctional enzyme (PBE) (PBFE) [Includes: Enoyl-CoA hydratase/3,2-trans-enoyl-CoA isomerase (EC 4.2.1.17) (EC 5.3.3.8), 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35)] 3.662 1 ECHA_HUMAN Trifunctional enzyme subunit alpha, mitochondrial (TP-alpha) (78 kDa gastrin-binding protein) [Includes: Long-chain enoyl-CoA hydratase (EC 4.2.1.17), Long chain 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.211)] 3.608 2 DHB4_HUMAN Peroxisomal multifunctional enzyme type 2 (MFE-2) (D-bifunctional protein) (DBP) (17-beta-hydroxysteroid dehydrogenase 4) (17-beta-HSD 4) [Includes: 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35), 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholest-24-enoyl-CoA hydratase (EC 4.2.1.107)] 3.515 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 3.515 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 3.445 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 3.381 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 3.37 2 DPOLA_HUMAN DNA polymerase alpha catalytic subunit (EC 2.7.7.7) (DNA polymerase alpha catalytic subunit p180) 3.215 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 3.215 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 3.215 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 2.936 3 NNTM_HUMAN NAD(P) transhydrogenase, mitochondrial (EC 1.6.1.2) (Nicotinamide nucleotide transhydrogenase) (Pyridine nucleotide transhydrogenase) 2.935 4 HCDH_HUMAN Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial (HCDH) (EC 1.1.1.35) (Short-chain 3-hydroxyacyl-CoA dehydrogenase) (Medium and short-chain L-3-hydroxyacyl-coenzyme A dehydrogenase) 2.862 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 2.641 2 GCDH_HUMAN Glutaryl-CoA dehydrogenase, mitochondrial (GCD) (EC 1.3.99.7) 2.641 2 ACDSB_HUMAN Short/branched chain specific acyl-CoA dehydrogenase, mitochondrial (SBCAD) (EC 1.3.99.-) (2-methyl branched chain acyl-CoA dehydrogenase) (2-MEBCAD) (2-methylbutyryl-coenzyme A dehydrogenase) (2-methylbutyryl-CoA dehydrogenase) 2.641 1 ACADS_HUMAN Short-chain specific acyl-CoA dehydrogenase, mitochondrial (SCAD) (EC 1.3.99.2) (Butyryl-CoA dehydrogenase) 2.641 4 ACAD8_HUMAN Isobutyryl-CoA dehydrogenase, mitochondrial (EC 1.3.99.-) (Acyl-CoA dehydrogenase family member 8) (ACAD-8) (Activator-recruited cofactor 42 kDa component) (ARC42) 2.641 2 IVD_HUMAN Isovaleryl-CoA dehydrogenase, mitochondrial (IVD) (EC 1.3.99.10) 2.641 2 ACADM_HUMAN Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (MCAD) (EC 1.3.99.3) 2.484 4 RIR1_HUMAN Ribonucleoside-diphosphate reductase large subunit (EC 1.17.4.1) (Ribonucleoside-diphosphate reductase subunit M1) (Ribonucleotide reductase large subunit) 2.38 3 APAF_HUMAN Apoptotic protease-activating factor 1 (APAF-1) 2.378 5 MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (EC 2.4.2.28) (5'-methylthioadenosine phosphorylase) (MTA phosphorylase) (MTAPase) 2.378 12 PNPH_HUMAN Purine nucleoside phosphorylase (PNP) (EC 2.4.2.1) (Inosine phosphorylase) 2.304 1 NDUS1_HUMAN NADH-ubiquinone oxidoreductase 75 kDa subunit, mitochondrial (EC 1.6.5.3) (EC 1.6.99.3) (Complex I-75kD) (CI-75kD) 2.296 6 C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (C1-THF synthase) [Includes: Methylenetetrahydrofolate dehydrogenase (EC 1.5.1.5), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9), Formyltetrahydrofolate synthetase (EC 6.3.4.3)] 2.292 2 EPHA2_HUMAN Ephrin type-A receptor 2 (EC 2.7.10.1) (Tyrosine-protein kinase receptor ECK) (Epithelial cell kinase) 2.277 7 RARB_HUMAN Retinoic acid receptor beta (RAR-beta) (Nuclear receptor subfamily 1 group B member 2) (RAR-epsilon) (HBV-activated protein) 2.277 1 HNF4G_HUMAN Hepatocyte nuclear factor 4-gamma (HNF-4-gamma) (Nuclear receptor subfamily 2 group A member 2) 2.277 1 ERR3_HUMAN Estrogen-related receptor gamma (Estrogen receptor-related protein 3) (ERR gamma-2) (Nuclear receptor subfamily 3 group B member 3) 2.277 10 RARG2_HUMAN nil 2.277 8 RXRB_HUMAN Retinoic acid receptor RXR-beta (Retinoid X receptor beta) (Nuclear receptor subfamily 2 group B member 2) 2.277 6 PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group C member 3) 2.277 7 PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (PPAR-alpha) (Nuclear receptor subfamily 1 group C member 1) 2.277 6 PXR_HUMAN nil 2.277 1 STF1_HUMAN Steroidogenic factor 1 (STF-1) (SF-1) (Nuclear receptor subfamily 5 group A member 1) (Adrenal 4-binding protein) (Steroid hormone receptor Ad4BP) (Fushi tarazu factor homolog 1) 2.277 7 RARA_HUMAN Retinoic acid receptor alpha (RAR-alpha) (Nuclear receptor subfamily 1 group B member 1) 2.277 9 VDR_HUMAN Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily 1 group I member 1) 2.277 2 THA_HUMAN Thyroid hormone receptor alpha (Nuclear receptor subfamily 1 group A member 1) (c-erbA-alpha) (c-erbA-1) (V-erbA-related protein 7) (EAR-7) 2.277 1 THB2_HUMAN nil 2.277 8 THB1_HUMAN nil 2.277 1 NR1H4_HUMAN Bile acid receptor (Farnesoid X-activated receptor) (Farnesol receptor HRR-1) (Nuclear receptor subfamily 1 group H member 4) (Retinoid X receptor-interacting protein 14) (RXR-interacting protein 14) 2.277 6 MCR_HUMAN Mineralocorticoid receptor (MR) (Nuclear receptor subfamily 3 group C member 2) 2.277 3 NR1H2_HUMAN Oxysterols receptor LXR-beta (Liver X receptor beta) (Nuclear receptor subfamily 1 group H member 2) (Ubiquitously-expressed nuclear receptor) (Nuclear receptor NER) 2.277 6 RARG1_HUMAN nil 2.277 5 PPARD_HUMAN Peroxisome proliferator-activated receptor delta (PPAR-delta) (Peroxisome proliferator-activated receptor beta) (PPAR-beta) (Nuclear receptor subfamily 1 group C member 2) (Nuclear hormone receptor 1) (NUC1) (NUCI) 2.188 1 G3PT_HUMAN Glyceraldehyde-3-phosphate dehydrogenase, testis-specific (EC 1.2.1.12) (Spermatogenic glyceraldehyde-3-phosphate dehydrogenase) (Spermatogenic cell-specific glyceraldehyde 3-phosphate dehydrogenase 2) (GAPDH-2) 2.188 2 G3P_HUMAN Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) (EC 1.2.1.12) 2.175 1 NU5M_HUMAN NADH-ubiquinone oxidoreductase chain 5 (EC 1.6.5.3) (NADH dehydrogenase subunit 5) 2.174 1 UGDH_HUMAN UDP-glucose 6-dehydrogenase (UDP-Glc dehydrogenase) (UDP-GlcDH) (UDPGDH) (EC 1.1.1.22) 2.174 1 NDUV1_HUMAN NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial (EC 1.6.5.3) (EC 1.6.99.3) (NADH-ubiquinone oxidoreductase 51 kDa subunit) (Complex I-51kD) (CI-51kD) (NADH dehydrogenase flavoprotein 1) 2.16 2 ABL2_HUMAN Tyrosine-protein kinase ABL2 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 2) (Abelson-related gene protein) (Tyrosine-protein kinase ARG) 2.16 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 2.156 2 GMPR2_HUMAN GMP reductase 2 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 2) (Guanosine monophosphate reductase 2) 2.156 3 GMPR1_HUMAN GMP reductase 1 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 1) (Guanosine monophosphate reductase 1) 2.074 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 2.074 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 2.027 2 AASS_HUMAN Alpha-aminoadipic semialdehyde synthase, mitochondrial (LKR/SDH) [Includes: Lysine ketoglutarate reductase (LKR) (LOR) (EC 1.5.1.8), Saccharopine dehydrogenase (SDH) (EC 1.5.1.9)] 1.937 3 SAHH_HUMAN Adenosylhomocysteinase (AdoHcyase) (EC 3.3.1.1) (S-adenosyl-L-homocysteine hydrolase) 1.909 1 STAT1_HUMAN Signal transducer and activator of transcription 1-alpha/beta (Transcription factor ISGF-3 components p91/p84) 1.909 1 STA5B_HUMAN Signal transducer and activator of transcription 5B 1.832 1 GALK1_HUMAN Galactokinase (EC 2.7.1.6) (Galactose kinase) 1.828 1 ACVR1_HUMAN Activin receptor type-1 (EC 2.7.11.30) (Activin receptor type I) (ACTR-I) (Serine/threonine-protein kinase receptor R1) (SKR1) (Activin receptor-like kinase 2) (ALK-2) (TGF-B superfamily receptor type I) (TSR-I) 1.828 1 ACV1B_HUMAN Activin receptor type-1B (EC 2.7.11.30) (Activin receptor type IB) (ACTR-IB) (Serine/threonine-protein kinase receptor R2) (SKR2) (Activin receptor-like kinase 4) (ALK-4) 1.806 1 DNL3_HUMAN nil 1.784 8 DTYMK_HUMAN nil 1.758 2 MUTA_HUMAN Methylmalonyl-CoA mutase, mitochondrial (MCM) (EC 5.4.99.2) (Methylmalonyl-CoA isomerase) 1.722 4 DCPS_HUMAN Scavenger mRNA-decapping enzyme DcpS (EC 3.-.-.-) (DCS-1) (Hint-related 7meGMP-directed hydrolase) (Histidine triad protein member 5) (HINT-5) 1.694 5 BCL2_HUMAN Apoptosis regulator Bcl-2 1.605 1 INSR_HUMAN Insulin receptor (IR) (EC 2.7.10.1) (CD antigen CD220) [Cleaved into: Insulin receptor subunit alpha, Insulin receptor subunit beta] 1.605 3 IGF1R_HUMAN Insulin-like growth factor 1 receptor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD antigen CD221) [Cleaved into: Insulin-like growth factor 1 receptor alpha chain, Insulin-like growth factor 1 receptor beta chain] 1.594 1 AT8A1_HUMAN Probable phospholipid-transporting ATPase IA (EC 3.6.3.1) (Chromaffin granule ATPase II) (ATPase class I type 8A member 1) 1.53 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 1.53 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 1.53 1 ENPL_HUMAN Endoplasmin (Heat shock protein 90 kDa beta member 1) (94 kDa glucose-regulated protein) (GRP-94) (gp96 homolog) (Tumor rejection antigen 1) 1.5 3 DHSO_HUMAN Sorbitol dehydrogenase (EC 1.1.1.14) (L-iditol 2-dehydrogenase) 1.5 5 ADH1A_HUMAN Alcohol dehydrogenase 1A (EC 1.1.1.1) (Alcohol dehydrogenase subunit alpha) 1.5 3 QOR_HUMAN Quinone oxidoreductase (EC 1.6.5.5) (NADPH:quinone reductase) (Zeta-crystallin) 1.5 1 ADH4_HUMAN Alcohol dehydrogenase 4 (EC 1.1.1.1) (Alcohol dehydrogenase class II pi chain) #### component 5: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.159 24 SUB750 Nc1cc(N)ccc1 0.142 31 SUB813 NC1CC(N)CCC1 0.128 212 SUB643 O-C-C-C=O 0.128 212 SUB582 O=C-C-C-O 0.12 693 SUB381 C(~O)(~O) 0.119 57 SUB589 O=C-C-C=O 0.118 324 SUB624 O=C-C:C-C 0.113 1450 SUB20 >= 2 O 0.11 359 SUB494 O=C-C:C 0.106 574 SUB441 C(-C)(-O)(=O) 0.105 813 SUB21 >= 4 O 0.104 411 SUB598 O=C-C-C:C 0.103 131 SUB625 O=C-C:C-N 0.102 917 SUB580 O=C-C-C-C 0.101 842 SUB685 O=C-C-C-C-C 0.1 20 SUB764 Oc1c(N)cccc1 0.1 1024 SUB536 O=C-C-C 0.1 607 SUB453 C(-O)(=O) 0.099 150 SUB687 O=C-C-C-C-O 0.099 910 SUB618 C-C-C-O-[#1] 0.097 384 SUB673 O=C-C=C-[#1] 0.096 1084 SUB309 O-H 0.094 89 SUB368 C(~H)(~O)(~O) 0.093 206 SUB674 O=C-C=C-N 0.092 80 SUB348 C(~C)(~H)(~O)(~O) 0.09 1009 SUB407 O(~C)(~H) 0.087 67 SUB626 O=C-C:C-O 0.086 679 SUB705 O=C-C-C-C-C-C-C 0.086 730 SUB693 O=C-C-C-C-C-C 0.085 1156 SUB444 C(-C)(=O) 0.084 666 SUB529 [#1]-N-C-[#1] 0.084 369 SUB668 C=C-C-O-[#1] 0.083 474 SUB672 O=C-C=C-C 0.083 253 SUB433 C(-C)(-C)(=O) 0.082 127 SUB662 O-C-O-C-C 0.082 127 SUB564 O-C-O-C 0.082 830 SUB644 [#1]-C-C-N-[#1] 0.081 88 SUB365 C(~F)(:C) 0.081 1223 SUB421 C=O 0.081 79 SUB576 O-C-C:C-O 0.08 43 SUB544 O-C:C-N 0.079 544 SUB554 O=C-C=C 0.077 119 SUB717 Cc1ccc(N)cc1 0.077 1106 SUB300 N-H 0.077 78 SUB611 C-O-C-O-C 0.076 1680 SUB19 >= 1 O 0.073 265 SUB696 O=C-C-C-C-C-N 0.071 24 SUB117 >= 1 saturated or aromatic carbon-only ring size 3 0.071 152 SUB306 N-S 0.07 1070 SUB394 N(~C)(~H) 0.067 80 SUB688 O=C-C-C-C=O 0.067 269 SUB581 O=C-C-C-N 0.066 190 SUB460 S(=O)(=O) 0.066 195 SUB459 S(-O)(=O) 0.064 129 SUB708 O=C-C-C-C-C(N)-C 0.064 113 SUB484 N-S-C:C 0.063 12 SUB746 Sc1cc(S)ccc1 0.063 30 SUB720 Oc1ccc(O)cc1 0.063 12 SUB809 SC1CC(S)CCC1 0.062 39 SUB827 OC1C(N)CCCC1 0.061 84 SUB804 OC1CC(O)CCC1 0.06 1185 SUB638 O-C-C-C-C 0.059 179 SUB458 S(-C)(=O) 0.059 37 SUB116 >= 1 any ring size 3 0.059 179 SUB415 S(~C)(~O) 0.057 584 SUB339 C(~C)(~C)(~H)(~N) 0.056 13 SUB769 Sc1c(Cl)cccc1 0.056 13 SUB832 SC1C(Cl)CCCC1 0.055 765 SUB393 N(~C)(~C)(~H) 0.055 1109 SUB681 O-C-C-C-C-C 0.053 245 SUB22 >= 8 O 0.052 164 SUB466 O=S-C-C 0.051 201 SUB704 O-C-C-C-C-C(N)-C 0.051 197 SUB694 O=C-C-C-C-C-O 0.05 249 SUB702 O-C-C-C-C-C(O)-C 0.05 44 SUB783 OC1CCC(O)CC1 0.05 426 SUB692 O-C-C-C-C-C-N 0.049 37 SUB726 Sc1ccc(N)cc1 0.049 37 SUB789 SC1CCC(N)CC1 0.048 356 SUB703 O-C-C-C-C-C-N-C 0.048 411 SUB640 O-C-C-C-O 0.048 99 SUB35 >= 2 S 0.047 164 SUB701 O-C-C-C-C-C-O-C 0.047 165 SUB780 CC1CCC(N)CC1 0.046 176 SUB24 >= 1 F 0.046 376 SUB691 O-C-C-C-C-C-O 0.046 333 SUB682 O-C-C-C-C-O 0.046 175 SUB288 C-F 0.045 1605 SUB287 C-O 0.045 1575 SUB353 C(~C)(~O) 0.045 418 SUB34 >= 1 S 0.045 179 SUB602 N-C:C:C-N 0.043 220 SUB532 S-C:C-C 0.042 387 SUB294 C-S 0.042 222 SUB384 C(~S)(:C) 0.042 71 SUB207 >= 5 any ring size 6 0.041 641 SUB567 O-C-C-N 0.04 366 SUB354 C(~C)(~S) 0.04 930 SUB690 O-C-C-C-C-C-C 0.04 199 SUB533 S-C:C-[#1] # positive weight on protein domain 0.35 1 PF00204 DNA gyrase B 0.35 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.35 1 PF08070 DTHCT (NUC029), region 0.167 4 PF00194 Eukaryotic-type carbonic anhydrase 0.162 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.106 3 PF00102 Protein-tyrosine phosphatase 0.103 2 PF00273 Serum albumin family 0.091 4 PF03098 Animal haem peroxidase 0.087 1 PF00576 HIUase/Transthyretin family 0.085 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.073 3 PF00128 Alpha amylase, catalytic domain 0.071 3 PF08403 Amino acid permease N-terminal 0.07 14 PF00324 Amino acid permease 0.066 2 PF03414 Glycosyltransferase family 6 0.062 19 PF00155 Aminotransferase class I and II 0.053 1 PF00303 Thymidylate synthase 0.053 3 PF01401 Angiotensin-converting enzyme 0.052 19 PF02798 Glutathione S-transferase, N-terminal domain 0.052 2 PF01063 Aminotransferase class IV 0.052 3 PF00167 Fibroblast growth factor 0.051 18 PF00043 Glutathione S-transferase, C-terminal domain 0.047 6 PF00059 Lectin C-type domain 0.046 8 PF00464 Serine hydroxymethyltransferase 0.043 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.043 12 PF03953 Tubulin C-terminal domain 0.043 6 PF00202 Aminotransferase class-III 0.04 7 PF00045 Hemopexin 0.04 13 PF03171 2OG-Fe(II), oxygenase superfamily 0.04 1 PF09396 Thrombin light chain 0.04 7 PF01471 Putative peptidoglycan binding domain 0.039 2 PF02254 TrkA-N domain 0.039 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.038 9 PF00084 Sushi domain (SCR repeat), 0.037 8 PF00413 Matrixin 0.036 11 PF00266 Aminotransferase class-V 0.033 1 PF00557 Metallopeptidase family M24 0.033 2 PF00024 PAN domain 0.033 8 PF00079 Serpin (serine protease inhibitor), 0.031 5 PF07654 Immunoglobulin C1-set domain 0.031 2 PF00040 Fibronectin type II domain 0.03 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.03 2 PF02729 Aspartate/ornithine carbamoyltransferase, carbamoyl-P binding domain 0.03 2 PF00185 Aspartate/ornithine carbamoyltransferase, Asp/Orn binding domain 0.03 27 PF00089 Trypsin 0.029 2 PF00903 Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily 0.029 5 PF00291 Pyridoxal-phosphate dependent enzyme 0.028 2 PF00405 Transferrin 0.028 16 PF00282 Pyridoxal-dependent decarboxylase conserved domain 0.027 1 PF00733 Asparagine synthase 0.026 8 PF01841 Transglutaminase-like superfamily 0.026 10 PF00255 Glutathione peroxidase 0.026 8 PF00927 Transglutaminase family, C-terminal ig like domain 0.026 8 PF00868 Transglutaminase family 0.025 2 PF07884 Vitamin K epoxide reductase family 0.023 6 PF00051 Kringle domain 0.023 4 PF00351 Biopterin-dependent aromatic amino acid hydroxylase 0.023 7 PF00375 Sodium:dicarboxylate symporter family 0.022 1 PF01182 Glucosamine-6-phosphate isomerases/6-phosphogluconolactonase 0.022 8 PF07686 Immunoglobulin V-set domain 0.021 2 PF00764 Arginosuccinate synthase 0.021 1 PF02971 Formiminotransferase domain 0.021 1 PF04961 Formiminotransferase-cyclodeaminase 0.021 1 PF07837 Formiminotransferase domain, N-terminal subdomain 0.021 2 PF04960 Glutaminase 0.021 2 PF03360 Glycosyltransferase family 43 0.02 6 PF00248 Aldo/keto reductase family 0.02 1 PF01532 Glycosyl hydrolase family 47 0.02 2 PF02668 Taurine catabolism dioxygenase TauD, TfdA family 0.02 3 PF02574 Homocysteine S-methyltransferase 0.02 3 PF01842 ACT domain 0.02 1 PF00143 Interferon alpha/beta domain 0.02 1 PF07706 Aminotransferase ubiquitination site 0.02 1 PF00728 Glycosyl hydrolase family 20, catalytic domain 0.019 3 PF00271 Helicase conserved C-terminal domain 0.019 1 PF01323 DSBA-like thioredoxin domain 0.019 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.019 1 PF00342 Phosphoglucose isomerase 0.019 3 PF00147 Fibrinogen beta and gamma chains, C-terminal globular domain 0.019 9 PF10613 Ligated ion channel L-glutamate- and glycine-binding site 0.019 1 PF00328 Histidine acid phosphatase 0.019 3 PF08702 Fibrinogen alpha/beta chain family 0.018 1 PF00385 chromo (CHRromatin Organisation MOdifier), domain 0.018 2 PF00176 SNF2 family N-terminal domain 0.018 1 PF00129 Class I Histocompatibility antigen, domains alpha 1 and 2 0.017 1 PF03662 Glycosyl hydrolase family 79, N-terminal domain 0.017 6 PF02786 Carbamoyl-phosphate synthase L chain, ATP binding domain 0.017 4 PF01124 MAPEG family 0.017 6 PF00289 Carbamoyl-phosphate synthase L chain, N-terminal domain 0.016 2 PF00278 Pyridoxal-dependent decarboxylase, C-terminal sheet domain 0.016 6 PF00074 Pancreatic ribonuclease 0.016 3 PF02769 AIR synthase related protein, C-terminal domain 0.016 4 PF00337 Galactoside-binding lectin 0.016 2 PF02784 Pyridoxal-dependent decarboxylase, pyridoxal binding domain 0.016 3 PF00749 tRNA synthetases class I (E and Q), , catalytic domain 0.016 3 PF00088 Trefoil (P-type), domain 0.016 1 PF01187 Macrophage migration inhibitory factor (MIF), 0.016 3 PF01055 Glycosyl hydrolases family 31 0.016 2 PF08336 Prolyl 4-Hydroxylase alpha-subunit, N-terminal region 0.016 1 PF12160 Fibrinogen alpha C domain 0.016 10 PF07645 Calcium-binding EGF domain # high scoring drugs 14.985 2 5379 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 14.506 1 152946 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylic acid 13.151 1 149096 OFLOXACIN 13.151 1 4583 oxacin 11.846 1 60464 5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid 11.576 2 2764 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 11.55 1 41744 [2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] pentanoate 10.744 1 31703 (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione 10.744 2 41867 (7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione 10.744 2 30323 (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione 10.698 1 636380 decasodium (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfonatooxy-tetrahydropyran-2-carboxylate 10.631 1 3948 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 10.597 1 42890 (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione 10.324 1 4539 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 10.283 7 772 6-[5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[5-(6-carboxy-4,5-dihydroxy-3-sulfooxy-tetrahydropyran-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxy-tetrahydropyran-2-yl]oxy-4-hydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid 9.574 2 51081 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 9.432 1 444410 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfooxy-tetrahydropyran-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4,5-dimethoxy-tetrahydropyran-2-carboxylic acid 9.064 1 5287429 5-[[4-[[(1S)-1-acetyl-3-hydroxy-3-oxo-propyl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxy-benzoic acid 8.584 1 5280805 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one 8.527 2 5381226 ampicin 8.484 5 2471 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid 8.311 1 107971 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one 8.238 1 448661 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-(4-sulfamoylphenyl)benzofuran-6-sulfonamide 8.1 2 444390 (2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid 8.024 2 6323490 ABUTIN 8.021 2 3440 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid 8.014 1 449394 (2S)-2-acetamido-3-[4-(4-hydroxy-3,5-dinitro-phenoxy)phenyl]propanoic acid 7.998 1 447837 2-[4-[(2S)-2-(carboxyamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-N-oxalo-anilino]benzoic acid 7.839 2 27686 5-[3-(2-carboxy-4-oxo-chromen-6-yl)oxy-2-hydroxy-propoxy]-4-oxo-chromene-2-carboxylic acid 7.714 1 17473 (2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid 7.708 1 5288499 (2R,3R,4S)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate 7.638 1 4849 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid 7.634 1 5288504 (2R,3R,4S)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)tetrahydropyran-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate 7.502 5 50294 9-ethyl-4,6-dioxo-10-propyl-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid 7.326 1 446871 (7S)-7-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxymethyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid 7.13 1 8378 (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol 7.043 2 2159 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-benzamide 7.031 1 5066 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol 6.967 2 4212 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione 6.879 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 6.848 1 447994 5-[2-fluoro-5-[(E)-3-(3-hydroxy-2-methoxycarbonyl-phenoxy)prop-1-enyl]phenyl]isoxazole-3-carboxylic acid 6.809 1 4310 10-[3-(trifluoromethyl)phenyl]phenoxazine-4,6-dicarboxylic acid 6.804 5 444885 (2R,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid 6.692 1 448660 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N,N-dimethyl-benzofuran-6-sulfonamide 6.665 1 34698 (5R,5aR,8aR,9S)-9-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(2-thienyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-6-one 6.652 3 97535 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 6.573 1 3467 2-[4,6-diamino-3-[3-amino-6-[1-(methylamino)ethyl]tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol 6.495 3 444389 [(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)tetrahydropyran-3-yl]sulfamic acid 6.436 1 87901 N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxo-tetrahydropyran-3-yl]acetamide 6.399 3 5361 8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid 6.365 1 193133 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(1S,2R,3S,4R)-2,3,4,5-tetrahydroxy-1-(hydroxymethyl)pentyl]benzamide 6.364 2 446541 (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid 6.259 1 5289442 5-[(2S,3R)-2-[[(1S,2S)-2-[[(S)-tert-butoxy(hydroxy)methyl]amino]-1-hydroxy-3-phenyl-propyl]amino]-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethyloxy)benzoic acid 6.153 1 5326960 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfinomethyl)ethyl]amino]-5-oxo-pentanoic acid 6.143 2 5281078 2-morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoate 6.13 1 445785 2-(carboxymethyloxy)-5-[(2S)-2-[[(2S)-2-[(4-hydroxy-4-oxo-butanoyl)amino]-3-phenyl-propanoyl]amino]-3-oxo-3-(pentylamino)propyl]benzoic acid 6.024 2 5326972 methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxynonanoate 5.947 1 5288910 N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide 5.902 1 444765 2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid 5.884 1 151483 (2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxy-propanoic acid 5.877 2 445750 N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3-yl]acetamide 5.845 1 5280343 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one 5.819 1 444037 (2R,3S,4S,5R,6R,8R,10S,11R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6,11,12-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10,12-hexamethyl-14-oxacyclotetradecan-1-one 5.784 1 4633 2-diethylaminoethyl 4-amino-3-butoxy-benzoate 5.75 1 5355 N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoyl-benzamide 5.747 1 5288609 (2R,4S,5S)-4-hydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid 5.745 3 5280961 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one 5.73 1 6950143 2,3-dihydroxybenzoate 5.714 1 445936 (2R,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid 5.698 1 444766 2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid 5.666 1 439219 [(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate 5.584 1 5459363 (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S,6R)-2,5-dihydroxy-3-[[(1S)-1-hydroxyethyl]amino]-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol 5.582 3 37720 [(2R,3R,4S,5R)-2-hydroxy-5-[(2S,3R,4S,5R)-5-hydroxy-3,4-disulfooxy-tetrahydropyran-2-yl]oxy-3-sulfooxy-tetrahydropyran-4-yl] hydrogen sulfate 5.53 2 36462 (5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-6-one 5.528 1 16685683 trisodium 1-[[3-carboxylato-5-(1,2-dihydroxyethyl)-2,6,7-trioxa-1l^{4}-stibabicyclo[2.2.1]heptan-1-yl]oxy]-5-(1,2-dihydroxyethyl)-2,6,7-trioxa-1l^{4}-stibabicyclo[2.2.1]heptane-3-carboxylate hydroxide decahydrate 5.519 4 6398525 aluminum; [(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4S,5R)-3,4,5-trisulfooxy-2-(sulfooxymethyl)tetrahydrofuran-2-yl]oxy-tetrahydropyran-4-yl] hydrogen sulfate; icosahydrate 5.518 1 446300 2-[4-[(2S)-2-acetamido-3-[[(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl]amino]-3-oxo-propyl]-2-phosphono-phenoxy]acetic acid 5.515 2 72281 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one 5.507 1 4114 9-methoxyfuro[3,2-g]chromen-7-one 5.473 1 1521 2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid 5.465 3 65981 2-ethoxy-4-[2-[[(1S)-3-methyl-1-[2-(1-piperidyl)phenyl]butyl]amino]-2-oxo-ethyl]benzoic acid 5.447 1 191445 (2S,3R,4R)-2,3,4-trihydroxy-5-phosphonooxy-pentanoic acid 5.402 1 445246 N-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide 5.402 3 439174 N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide 5.402 4 82313 N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide 5.377 1 449346 (2R,3R)-2,3-dihydroxy-4-oxo-4-(propylamino)butanoic acid 5.353 1 444763 6-(oxaloamino)-1H-indole-5-carboxylic acid 5.346 41 124886 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid 5.341 1 123648 2-nitro-5-sulfanyl-benzoic acid 5.322 1 449555 (2R)-2-amino-5-[[(1R)-2-[[2-[3-(4-aminobutylamino)propylamino]-2-oxo-ethyl]amino]-1-[[(2R)-3-[[2-[3-(4-aminobutylamino)propylamino]-2-oxo-ethyl]amino]-2-[[(4R)-4-amino-5-hydroxy-5-oxo-pentanoyl]amino]-3-oxo-propyl]disulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 5.319 2 65359 (2S)-2-amino-5-[[(1R)-1-[[(2R)-2-[[(4S)-4-amino-5-hydroxy-5-oxo-pentanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]disulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 5.297 2 36314 litaxel 5.259 1 1198 1-hydroxypropane-1,2,3-tricarboxylic acid 5.242 3 445675 [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate 5.225 1 8631 2-hydroxy-3,5-diiodo-benzoic acid 5.21 1 62959 7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid 5.199 2 4075 5-amino-2-hydroxy-benzoic acid 5.18 3 439213 (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol 5.18 1 449462 (2R,3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol 5.16 11 311 citric acid # high scoring proteins 42.618 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 4.559 2 PYR1_HUMAN CAD protein [Includes: Glutamine-dependent carbamoyl-phosphate synthase (EC 6.3.5.5), Aspartate carbamoyltransferase (EC 2.1.3.2), Dihydroorotase (EC 3.5.2.3)] 3.848 5 AMYS_HUMAN nil 3.848 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 3.274 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 3.148 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 3.148 2 CAH12_HUMAN Carbonic anhydrase 12 (EC 4.2.1.1) (Carbonic anhydrase XII) (CA-XII) (Carbonate dehydratase XII) (Tumor antigen HOM-RCC-3.1.3) 3.148 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 3.148 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 3.022 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 3.022 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 3.022 1 ENPL_HUMAN Endoplasmin (Heat shock protein 90 kDa beta member 1) (94 kDa glucose-regulated protein) (GRP-94) (gp96 homolog) (Tumor rejection antigen 1) 2.815 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 2.738 59 ALBU_HUMAN Serum albumin 2.55 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 2.504 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 2.447 3 MMP2_HUMAN 72 kDa type IV collagenase (EC 3.4.24.24) (72 kDa gelatinase) (Matrix metalloproteinase-2) (MMP-2) (Gelatinase A) (TBE-1) [Cleaved into: PEX] 2.447 6 MMP9_HUMAN Matrix metalloproteinase-9 (MMP-9) (EC 3.4.24.35) (92 kDa type IV collagenase) (92 kDa gelatinase) (Gelatinase B) (GELB) [Cleaved into: 67 kDa matrix metalloproteinase-9, 82 kDa matrix metalloproteinase-9] 2.374 3 FAS_HUMAN Fatty acid synthase (EC 2.3.1.85) [Includes: [Acyl-carrier-protein] S-acetyltransferase (EC 2.3.1.38), [Acyl-carrier-protein] S-malonyltransferase (EC 2.3.1.39), 3-oxoacyl-[acyl-carrier-protein] synthase (EC 2.3.1.41), 3-oxoacyl-[acyl-carrier-protein] reductase (EC 1.1.1.100), 3-hydroxypalmitoyl-[acyl-carrier-protein] dehydratase (EC 4.2.1.61), Enoyl-[acyl-carrier-protein] reductase (EC 1.3.1.10), Oleoyl-[acyl-carrier-protein] hydrolase (EC 3.1.2.14)] 2.362 3 FTCD_HUMAN Formimidoyltransferase-cyclodeaminase (Formiminotransferase-cyclodeaminase) (FTCD) (LCHC1) [Includes: Glutamate formimidoyltransferase (EC 2.1.2.5) (Glutamate formiminotransferase) (Glutamate formyltransferase), Formimidoyltetrahydrofolate cyclodeaminase (EC 4.3.1.4) (Formiminotetrahydrofolate cyclodeaminase)] 2.304 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 2.253 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 2.253 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 2.253 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 2.022 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 2.005 1 PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) (Protein-tyrosine phosphatase 2C) (PTP-2C) (Protein-tyrosine phosphatase 1D) (PTP-1D) (SH-PTP3) (SH-PTP2) (SHP-2) (Shp2) 2.001 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) 1.887 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 1.747 10 BGAT_HUMAN Histo-blood group ABO system transferase (NAGAT) (Glycoprotein-fucosylgalactoside alpha-N-acetylgalactosaminyltransferase) (EC 2.4.1.40) (Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase) (Histo-blood group A transferase) (A transferase) (Glycoprotein-fucosylgalactoside alpha-galactosyltransferase) (EC 2.4.1.37) (Fucosylglycoprotein 3-alpha-galactosyltransferase) (Histo-blood group B transferase) (B transferase) [Cleaved into: Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase soluble form] 1.747 1 Q9NY01_HUMAN nil 1.731 2 SYEP_HUMAN Bifunctional aminoacyl-tRNA synthetase (Cell proliferation-inducing gene 32 protein) [Includes: Glutamyl-tRNA synthetase (EC 6.1.1.17) (Glutamate--tRNA ligase) (GluRS), Prolyl-tRNA synthetase (EC 6.1.1.15) (Proline--tRNA ligase)] 1.73 1 JAD1D_HUMAN nil 1.714 1 Q5SQR9_HUMAN nil 1.714 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 1.7 42 PGH2_HUMAN Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (Prostaglandin-endoperoxide synthase 2) (Prostaglandin H2 synthase 2) (PGH synthase 2) (PGHS-2) (PHS II) 1.7 35 PGH1_HUMAN Prostaglandin G/H synthase 1 (EC 1.14.99.1) (Cyclooxygenase-1) (COX-1) (Prostaglandin-endoperoxide synthase 1) (Prostaglandin H2 synthase 1) (PGH synthase 1) (PGHS-1) (PHS 1) 1.7 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 1.688 1 MMP16_HUMAN Matrix metalloproteinase-16 (MMP-16) (EC 3.4.24.-) (Membrane-type matrix metalloproteinase 3) (MT-MMP 3) (MTMMP3) (Membrane-type-3 matrix metalloproteinase) (MT3-MMP) (MT3MMP) (MMP-X2) 1.654 3 PUR2_HUMAN Trifunctional purine biosynthetic protein adenosine-3 [Includes: Phosphoribosylamine--glycine ligase (EC 6.3.4.13) (Glycinamide ribonucleotide synthetase) (GARS) (Phosphoribosylglycinamide synthetase), Phosphoribosylformylglycinamidine cyclo-ligase (EC 6.3.3.1) (Phosphoribosyl-aminoimidazole synthetase) (AIR synthase) (AIRS), Phosphoribosylglycinamide formyltransferase (EC 2.1.2.2) (5'-phosphoribosylglycinamide transformylase) (GAR transformylase) (GART)] 1.654 1 O14659_HUMAN nil 1.62 6 MMP8_HUMAN Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL) 1.62 6 MMP12_HUMAN Macrophage metalloelastase (MME) (EC 3.4.24.65) (Matrix metalloproteinase-12) (MMP-12) (Macrophage elastase) (ME) (hME) 1.62 7 MMP13_HUMAN Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13) 1.62 14 MMP3_HUMAN Stromelysin-1 (SL-1) (EC 3.4.24.17) (Matrix metalloproteinase-3) (MMP-3) (Transin-1) 1.593 4 OTC_HUMAN Ornithine carbamoyltransferase, mitochondrial (EC 2.1.3.3) (Ornithine transcarbamylase) (OTCase) 1.572 1 SLC31_HUMAN Neutral and basic amino acid transport protein rBAT (NBAT) (B(0,+)-type amino acid transport protein) (D2h) 1.552 1 CHD1_HUMAN Chromodomain-helicase-DNA-binding protein 1 (CHD-1) (EC 3.6.1.-) (ATP-dependent helicase CHD1) 1.537 2 FRAP_HUMAN Serine/threonine-protein kinase mTOR (EC 2.7.11.1) (Mammalian target of rapamycin) (mTOR) (FKBP12-rapamycin complex-associated protein) (FK506-binding protein 12-rapamycin complex-associated protein 1) (Rapamycin target protein 1) (RAPT1) 1.507 2 PYC_HUMAN Pyruvate carboxylase, mitochondrial (EC 6.4.1.1) (Pyruvic carboxylase) (PCB) 1.45 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 1.45 4 PLMN_HUMAN Plasminogen (EC 3.4.21.7) [Cleaved into: Plasmin heavy chain A, Activation peptide, Angiostatin, Plasmin heavy chain A, short form, Plasmin light chain B] 1.418 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 1.363 6 BCAT1_HUMAN Branched-chain-amino-acid aminotransferase, cytosolic (BCAT(c)) (EC 2.6.1.42) (Protein ECA39) 1.363 8 BCAT2_HUMAN Branched-chain-amino-acid aminotransferase, mitochondrial (BCAT(m)) (EC 2.6.1.42) (Placental protein 18) (PP18) 1.267 4 ATTY_HUMAN Tyrosine aminotransferase (TAT) (EC 2.6.1.5) (L-tyrosine:2-oxoglutarate aminotransferase) 1.244 1 COA1_HUMAN nil 1.244 1 COA2_HUMAN nil 1.243 1 SYV_HUMAN nil 1.232 5 ASNS_HUMAN Asparagine synthetase [glutamine-hydrolyzing] (EC 6.3.5.4) (Glutamine-dependent asparagine synthetase) (Cell cycle control protein TS11) 1.215 9 AMPM2_HUMAN Methionine aminopeptidase 2 (MetAP 2) (MAP 2) (EC 3.4.11.18) (Peptidase M 2) (Initiation factor 2-associated 67 kDa glycoprotein) (p67eIF2) (p67) 1.208 1 SYQ_HUMAN Glutaminyl-tRNA synthetase (EC 6.1.1.18) (Glutamine--tRNA ligase) (GlnRS) 1.198 3 LYAM2_HUMAN E-selectin (Endothelial leukocyte adhesion molecule 1) (ELAM-1) (Leukocyte-endothelial cell adhesion molecule 2) (LECAM2) (CD62 antigen-like family member E) (CD antigen CD62E) 1.198 7 LYAM3_HUMAN P-selectin (Granule membrane protein 140) (GMP-140) (Platelet activation dependent granule-external membrane protein) (PADGEM) (Leukocyte-endothelial cell adhesion molecule 3) (LECAM3) (CD62 antigen-like family member P) (CD antigen CD62P) 1.191 2 ZA2G_HUMAN Zinc-alpha-2-glycoprotein (Zn-alpha-2-glycoprotein) (Zn-alpha-2-GP) 1.188 6 C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (C1-THF synthase) [Includes: Methylenetetrahydrofolate dehydrogenase (EC 1.5.1.5), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9), Formyltetrahydrofolate synthetase (EC 6.3.4.3)] 1.171 1 SFTPD_HUMAN Pulmonary surfactant-associated protein D (SP-D) (PSP-D) (Lung surfactant protein D) (Collectin-7) 1.149 4 GSHB_HUMAN Glutathione synthetase (GSH synthetase) (GSH-S) (EC 6.3.2.3) (Glutathione synthase) 1.144 16 ACE_HUMAN Angiotensin-converting enzyme (ACE) (EC 3.4.15.1) (EC 3.2.1.-) (Dipeptidyl carboxypeptidase I) (Kininase II) (CD antigen CD143) [Cleaved into: Angiotensin-converting enzyme, soluble form] 1.144 1 ACE2_HUMAN Angiotensin-converting enzyme 2 (EC 3.4.17.-) (ACE-related carboxypeptidase) (Angiotensin-converting enzyme homolog) (ACEH) (Metalloprotease MPROT15) [Cleaved into: Processed angiotensin-converting enzyme 2] 1.144 9 ACET_HUMAN nil 1.121 5 FGF1_HUMAN Heparin-binding growth factor 1 (HBGF-1) (Acidic fibroblast growth factor) (aFGF) (Beta-endothelial cell growth factor) (ECGF-beta) 1.121 5 FGF2_HUMAN Heparin-binding growth factor 2 (HBGF-2) (Basic fibroblast growth factor) (BFGF) 1.121 1 FGF4_HUMAN Fibroblast growth factor 4 (FGF-4) (Heparin secretory-transforming protein 1) (HSTF-1) (HST-1) (HST) (Transforming protein KS3) (Heparin-binding growth factor 4) (HBGF-4) 1.086 2 GATB_HUMAN Probable glutamyl-tRNA(Gln) amidotransferase subunit B, mitochondrial (Glu-ADT subunit B) (EC 6.3.5.-) (Cytochrome oxidase assembly factor PET112 homolog) 1.046 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) 1.042 1 TGM5_HUMAN Protein-glutamine gamma-glutamyltransferase 5 (EC 2.3.2.13) (Transglutaminase-5) (TGase-5) (Transglutaminase X) (TGase X) (TG(X)) (TGX) 1.042 1 TGM4_HUMAN Protein-glutamine gamma-glutamyltransferase 4 (EC 2.3.2.13) (Transglutaminase-4) (TGase-4) (Prostate transglutaminase) (Transglutaminase P) (TGase P) (TG(P)) (TGP) (Prostate-specific transglutaminase) (Fibrinoligase) 1.042 1 TGM7_HUMAN Protein-glutamine gamma-glutamyltransferase Z (Transglutaminase Z) (TGase Z) (TG(Z)) (TGZ) (EC 2.3.2.13) (Transglutaminase-7) (TGase-7) 1.042 1 TGM1_HUMAN Protein-glutamine gamma-glutamyltransferase K (EC 2.3.2.13) (Transglutaminase K) (TGase K) (TG(K)) (TGK) (Transglutaminase-1) (TGase-1) (Epidermal TGase) 1.042 3 F13A_HUMAN Coagulation factor XIII A chain (Coagulation factor XIIIa) (EC 2.3.2.13) (Protein-glutamine gamma-glutamyltransferase A chain) (Transglutaminase A chain) 1.042 1 TGM3L_HUMAN Protein-glutamine gamma-glutamyltransferase 6 (EC 2.3.2.13) (Transglutaminase-6) (TGase-6) (Transglutaminase-3-like) (TGase-3-like) (Transglutaminase Y) (TGase Y) 1.042 5 TGM3_HUMAN Protein-glutamine gamma-glutamyltransferase E (EC 2.3.2.13) (Transglutaminase E) (TGase E) (TG(E)) (TGE) (Transglutaminase-3) (TGase-3) [Cleaved into: Protein-glutamine gamma-glutamyltransferase E 50 kDa non-catalytic chain, Protein-glutamine gamma-glutamyltransferase E 27 kDa catalytic chain] 1.042 2 TGM2_HUMAN Protein-glutamine gamma-glutamyltransferase 2 (EC 2.3.2.13) (Tissue transglutaminase) (Transglutaminase C) (TGase C) (TG(C)) (TGC) (Transglutaminase-2) (TGase-2) (Transglutaminase H) (TGase H) 1.003 3 MGMT_HUMAN Methylated-DNA--protein-cysteine methyltransferase (EC 2.1.1.63) (6-O-methylguanine-DNA methyltransferase) (MGMT) (O-6-methylguanine-DNA-alkyltransferase) 0.997 2 THNSL_HUMAN nil 0.979 6 NEP_HUMAN Neprilysin (EC 3.4.24.11) (Neutral endopeptidase 24.11) (Neutral endopeptidase) (NEP) (Enkephalinase) (Atriopeptidase) (Common acute lymphocytic leukemia antigen) (CALLA) (CD antigen CD10) 0.954 3 METH_HUMAN Methionine synthase (EC 2.1.1.13) (5-methyltetrahydrofolate--homocysteine methyltransferase) (Vitamin-B12 dependent methionine synthase) (MS) 0.953 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 0.953 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 0.916 2 TBB4_HUMAN Tubulin beta-4 chain (Tubulin 5 beta) 0.916 2 TBA2_HUMAN nil 0.916 2 TBB4Q_HUMAN Putative tubulin beta-4q chain 0.916 2 TBB3_HUMAN Tubulin beta-3 chain (Tubulin beta-III) (Tubulin beta-4 chain) 0.916 2 TBA3_HUMAN nil 0.916 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 0.916 2 TBA6_HUMAN nil 0.916 2 TBAK_HUMAN nil 0.916 6 TBB2_HUMAN nil 0.916 2 TBA8_HUMAN Tubulin alpha-8 chain (Alpha-tubulin 8) (Tubulin alpha chain-like 2) 0.916 2 TBA1_HUMAN nil #### component 6: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.17 175 SUB288 C-F 0.17 176 SUB24 >= 1 F 0.17 34 SUB730 Nc1ccc(Cl)cc1 0.17 34 SUB793 NC1CCC(Cl)CC1 0.149 57 SUB589 O=C-C-C=O 0.146 24 SUB750 Nc1cc(N)ccc1 0.136 48 SUB739 Cc1cc(Cl)ccc1 0.134 21 SUB344 C(~C)(~Cl)(~H) 0.134 52 SUB802 CC1CC(Cl)CCC1 0.133 22 SUB362 C(~Cl)(~H) 0.132 88 SUB365 C(~F)(:C) 0.122 31 SUB813 NC1CC(N)CCC1 0.119 188 SUB343 C(~C)(~Cl) 0.118 198 SUB38 >= 1 Cl 0.117 194 SUB295 C-Cl 0.116 1 SUB330 C(~Br)(~H) 0.106 97 SUB25 >= 2 F 0.104 243 SUB759 Cc1c(N)cccc1 0.103 103 SUB214 >= 1 any ring size 7 0.101 65 SUB364 C(~F)(~F) 0.093 20 SUB764 Oc1c(N)cccc1 0.091 279 SUB822 CC1C(N)CCCC1 0.087 78 SUB611 C-O-C-O-C 0.086 6 SUB479 S-C=N-[#1] 0.085 20 SUB26 >= 4 F 0.081 15 SUB729 Nc1ccc(N)cc1 0.081 84 SUB804 OC1CC(O)CCC1 0.081 89 SUB368 C(~H)(~O)(~O) 0.08 157 SUB599 Cl-C:C:C-C 0.079 156 SUB504 Cl-C:C-[#1] 0.079 159 SUB502 Cl-C:C-C 0.079 162 SUB363 C(~Cl)(:C) 0.078 169 SUB592 Cl-C-C-C-C 0.077 131 SUB625 O=C-C:C-N 0.077 171 SUB551 Cl-C-C-C 0.076 80 SUB348 C(~C)(~H)(~O)(~O) 0.076 24 SUB117 >= 1 saturated or aromatic carbon-only ring size 3 0.07 19 SUB792 NC1CCC(N)CC1 0.069 79 SUB576 O-C-C:C-O 0.068 127 SUB564 O-C-O-C 0.068 127 SUB662 O-C-O-C-C 0.067 30 SUB720 Oc1ccc(O)cc1 0.067 434 SUB249 >= 1 any ring size 10 0.064 10 SUB469 O=S-C-N 0.064 71 SUB207 >= 5 any ring size 6 0.063 15 SUB552 Cl-C-C-O 0.063 43 SUB544 O-C:C-N 0.06 39 SUB827 OC1C(N)CCCC1 0.06 329 SUB577 N=C-C:C-[#1] 0.059 44 SUB783 OC1CCC(O)CC1 0.058 164 SUB701 O-C-C-C-C-C-O-C 0.058 253 SUB433 C(-C)(-C)(=O) 0.057 290 SUB446 C(-H)(-N)(=C) 0.056 150 SUB687 O=C-C-C-C-O 0.055 48 SUB654 O-C:C:C-O 0.055 48 SUB741 Oc1cc(O)ccc1 0.054 541 SUB378 C(~N)(:C)(:C) 0.051 41 SUB823 CC1C(Cl)CCCC1 0.051 5 SUB361 C(~Cl)(~Cl) 0.05 610 SUB601 N-C:C:C-C 0.05 212 SUB643 O-C-C-C=O 0.05 212 SUB582 O=C-C-C-O 0.049 37 SUB760 Cc1c(Cl)cccc1 0.048 37 SUB116 >= 1 any ring size 3 0.048 206 SUB674 O=C-C=C-N 0.048 635 SUB666 N-C:C-C-C 0.048 50 SUB39 >= 2 Cl 0.047 649 SUB586 C-C:C-N-C 0.047 511 SUB612 N-C-C-N-C 0.047 649 SUB658 C-N-C:C-C 0.047 42 SUB201 >= 4 saturated or aromatic carbon-only ring size 6 0.047 673 SUB182 >= 1 saturated or aromatic heteroatom-containing ring size 6 0.047 119 SUB717 Cc1ccc(N)cc1 0.046 168 SUB189 >= 2 saturated or aromatic heteroatom-containing ring size 6 0.045 179 SUB602 N-C:C:C-N 0.045 269 SUB581 O=C-C-C-N 0.043 524 SUB570 N-C-C-N 0.042 272 SUB799 CC1CC(O)CCC1 0.04 1 SUB137 >= 2 any ring size 4 0.04 1 SUB140 >= 2 saturated or aromatic heteroatom-containing ring size 4 0.039 666 SUB496 C-N-C:C 0.038 724 SUB546 N-C:C-C 0.036 201 SUB704 O-C-C-C-C-C(N)-C 0.035 117 SUB706 O=C-C-C-C-C(O)-C 0.035 67 SUB626 O=C-C:C-O 0.035 768 SUB629 C-N-C-C:C 0.034 783 SUB634 N-C-C:C-C 0.033 214 SUB200 >= 4 any ring size 6 0.033 369 SUB668 C=C-C-O-[#1] 0.033 1 SUB224 >= 2 saturated or aromatic heteroatom-containing ring size 7 0.032 1041 SUB186 >= 2 any ring size 6 0.032 234 SUB820 CC1C(O)CCCC1 0.031 122 SUB188 >= 2 saturated or aromatic nitrogen-containing ring size 6 0.031 165 SUB780 CC1CCC(N)CC1 0.03 384 SUB673 O=C-C=C-[#1] 0.03 740 SUB377 C(~N)(:C) 0.029 194 SUB736 Cc1cc(O)ccc1 0.029 324 SUB624 O=C-C:C-C 0.028 74 SUB631 O-C:C-O-C 0.027 3 SUB238 >= 2 saturated or aromatic heteroatom-containing ring size 8 # positive weight on protein domain 0.383 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.383 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.276 1 PF03073 TspO/MBR family 0.265 1 PF00204 DNA gyrase B 0.265 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.265 1 PF08070 DTHCT (NUC029), region 0.159 1 PF02823 ATP synthase, Delta/Epsilon chain, beta-sandwich domain 0.157 4 PF00689 Cation transporting ATPase, C-terminus 0.157 1 PF00146 NADH dehydrogenase 0.157 4 PF00690 Cation transporter/ATPase, N-terminus 0.14 5 PF00122 E1-E2 ATPase 0.122 6 PF00702 haloacid dehalogenase-like hydrolase 0.111 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.091 2 PF00191 Annexin 0.086 2 PF02214 K+ channel tetramerisation domain 0.07 1 PF00186 Dihydrofolate reductase 0.064 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.064 2 PF02254 TrkA-N domain 0.059 1 PF02155 Glucocorticoid receptor 0.052 1 PF00576 HIUase/Transthyretin family 0.048 9 PF10613 Ligated ion channel L-glutamate- and glycine-binding site 0.047 1 PF03530 Calcium-activated SK potassium channel 0.047 1 PF02888 Calmodulin binding domain 0.047 29 PF00520 Ion transport protein 0.044 8 PF00079 Serpin (serine protease inhibitor), 0.044 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.043 2 PF00405 Transferrin 0.042 2 PF03414 Glycosyltransferase family 6 0.04 1 PF01735 Lysophospholipase catalytic domain 0.039 2 PF08674 Acetylcholinesterase tetramerisation domain 0.037 1 PF00631 GGL domain 0.037 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.037 1 PF10413 Amino terminal of the G-protein receptor rhodopsin 0.035 3 PF00128 Alpha amylase, catalytic domain 0.033 43 PF00069 Protein kinase domain 0.032 2 PF00930 Dipeptidyl peptidase IV (DPP IV), N-terminal region 0.031 1 PF02166 Androgen receptor 0.027 3 PF00167 Fibroblast growth factor 0.027 6 PF00858 Amiloride-sensitive sodium channel 0.027 3 PF00135 Carboxylesterase 0.024 13 PF03171 2OG-Fe(II), oxygenase superfamily 0.024 31 PF01094 Receptor family ligand binding region 0.024 1 PF00821 Phosphoenolpyruvate carboxykinase 0.024 3 PF00459 Inositol monophosphatase family 0.023 1 PF02065 Melibiase 0.023 1 PF03477 ATP cone domain 0.023 1 PF02867 Ribonucleotide reductase, barrel domain 0.023 1 PF00317 Ribonucleotide reductase, all-alpha domain 0.022 9 PF00084 Sushi domain (SCR repeat), 0.022 1 PF00143 Interferon alpha/beta domain 0.021 4 PF01030 Receptor L domain 0.021 1 PF08718 Glycolipid transfer protein (GLTP), 0.021 1 PF12179 I-kappa-kinase-beta NEMO binding domain 0.021 4 PF00757 Furin-like cysteine rich region 0.02 1 PF02984 Cyclin, C-terminal domain 0.02 1 PF00134 Cyclin, N-terminal domain 0.02 4 PF00211 Adenylate and Guanylate cyclase catalytic domain 0.02 1 PF06464 DMAP1-binding Domain 0.02 1 PF02008 CXXC zinc finger domain 0.02 1 PF01426 BAH domain 0.02 1 PF07970 Endoplasmic reticulum vesicle transporter 0.02 1 PF12126 Protein of unknown function (DUF3583), 0.019 3 PF03949 Malic enzyme, NAD binding domain 0.019 1 PF00303 Thymidylate synthase 0.019 2 PF00145 C-5 cytosine-specific DNA methylase 0.019 3 PF00390 Malic enzyme, N-terminal domain 0.018 1 PF00489 Interleukin-6/G-CSF/MGF family 0.018 1 PF08063 PADR1 (NUC008), domain 0.018 6 PF00041 Fibronectin type III domain 0.018 1 PF02877 Poly(ADP-ribose), polymerase, regulatory domain 0.018 1 PF00644 Poly(ADP-ribose), polymerase catalytic domain 0.018 8 PF07686 Immunoglobulin V-set domain 0.018 1 PF00533 BRCA1 C Terminus (BRCT), domain 0.018 1 PF05406 WGR domain 0.017 18 PF00060 Ligand-gated ion channel 0.017 1 PF06617 M-phase inducer phosphatase 0.017 1 PF00581 Rhodanese-like domain 0.017 5 PF07654 Immunoglobulin C1-set domain 0.017 6 PF00168 C2 domain 0.016 2 PF02887 Pyruvate kinase, alpha/beta domain 0.016 2 PF00224 Pyruvate kinase, barrel domain 0.015 1 PF00612 IQ calmodulin-binding motif 0.015 1 PF03957 Jun-like transcription factor 0.015 2 PF02668 Taurine catabolism dioxygenase TauD, TfdA family 0.015 3 PF00147 Fibrinogen beta and gamma chains, C-terminal globular domain 0.015 3 PF08702 Fibrinogen alpha/beta chain family 0.014 1 PF12160 Fibrinogen alpha C domain 0.014 2 PF00354 Pentaxin family 0.014 2 PF03727 Hexokinase 0.014 2 PF00349 Hexokinase 0.014 8 PF06512 Sodium ion transport-associated 0.014 3 PF02196 Raf-like Ras-binding domain 0.013 5 PF00343 Carbohydrate phosphorylase 0.013 3 PF02898 Nitric oxide synthase, oxygenase domain 0.013 1 PF00342 Phosphoglucose isomerase 0.013 1 PF06387 D1 dopamine receptor-interacting protein (calcyon), 0.013 4 PF00337 Galactoside-binding lectin 0.013 4 PF07885 Ion channel 0.013 1 PF00293 NUDIX domain 0.012 14 PF00324 Amino acid permease # high scoring drugs 16.55 14 3562 2-bromo-2-chloro-1,1,1-trifluoro-ethane 12.605 8 3226 2-chloro-1-(difluoromethoxy)-1,1,2-trifluoro-ethane 12.237 1 4999 7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepine-2-thione 12.097 8 4116 2,2-dichloro-1,1-difluoro-1-methoxy-ethane 11.885 7 3763 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane 11.395 9 4192 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine 11.018 2 31640 7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one 10.948 1 5556 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 10.616 1 3369 7-chloro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one 10.499 9 3393 7-chloro-1-(2-diethylaminoethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one 10.237 1 3033621 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile 9.95 7 2118 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 9.763 1 2182 6,7-dichloro-5,10-dihydro-3H-imidazo[2,1-b]quinazolin-2-one 9.755 1 37632 1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethyl-methanamine 9.709 2 5379 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 9.671 1 3261 8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 9.596 1 4890 7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one 9.366 11 518740 2,4,5-trioxa-1,3-diarsabicyclo[1.1.1]pentane 9.348 1 4630909 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one 9.332 10 3958 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one 9.282 1 4583 oxacin 9.282 1 149096 OFLOXACIN 9.12 1 152946 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylic acid 9.068 2 2809 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid 8.831 4 3016 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one 8.668 1 60464 5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid 8.494 1 5391 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one 8.333 2 4616 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one 8.222 7 42113 2-(difluoromethoxy)-1,1,1,2-tetrafluoro-ethane 8.201 5 60149 1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one 8.166 2 2764 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 8.011 3 4211 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene 7.809 1 5487 6-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-7-amine 7.687 2 51081 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 7.555 1 3948 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 7.468 1 2789 8-chloro-5-methyl-1-phenyl-1,5-benzodiazepine-2,4-dione 7.38 8 3878 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine 7.287 7 5206 1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane 7.244 1 4539 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 7.221 6 2818 3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[c][1,5]benzodiazepine 7.041 2 123620 (9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 7.04 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 6.762 1 448008 2-chloro-5-[[4-(3-chlorophenyl)-2,5-dioxo-pyrrol-3-yl]amino]benzoic acid 6.654 1 5326879 [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone 6.532 2 3964 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,5]benzoxazepine 6.395 3 2802 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one 6.361 1 888 magnesium(2+) 6.357 6 24015 potassium chloride 6.312 3 5359268 aluminum 6.305 2 48175 [(6S,9R,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate 6.28 4 3278 2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid 6.246 3 216239 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-pyridine-2-carboxamide 6.099 1 4923 1-[amino-(4-chloroanilino)methylene]-2-isopropyl-guanidine 6.088 2 2170 8-chloro-6-piperazin-1-yl-benzo[b][1,5]benzoxazepine 6.062 0 24466 5-(3,4-dichlorophenyl)-6-methyl-pyrimidine-2,4-diamine 6.037 1 447873 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 6.016 5 28486 lithium(1+) 6.002 1 37393 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol 5.869 9 3281 1-chloro-3-ethyl-pent-1-en-4-yn-3-ol 5.836 1 6398473 2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxy-pyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide 5.735 1 2578 1,3-bis(2-chloroethyl)-1-nitroso-urea 5.727 1 32798 [(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate 5.713 1 447725 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(4-piperidyl)-3,4-dihydroquinolin-2-one 5.682 4 25419 [dichloro(phosphono)methyl]phosphonic acid 5.647 0 24485 diiodomercury 5.607 1 10132 2-oxopropanedioic acid 5.604 2 636374 [(7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate 5.584 1 121938 8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine 5.548 2 6860 methylmercury(1+) 5.518 1 145068 nitric oxide 5.48 1 656949 1-(5-tert-butyl-2-phenyl-pyrazol-3-yl)-3-(4-chlorophenyl)urea 5.462 6 24083 magnesium sulfate 5.422 1 448436 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine 5.384 1 9864 cyanamide 5.381 5 284 formic acid 5.342 1 3151 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]-4-piperidyl]-1H-benzimidazol-2-one 5.34 1 446816 1-(5-tert-butyl-2-methyl-pyrazol-3-yl)-3-(4-chlorophenyl)urea 5.289 1 3690 N,2-bis(2-chloroethyl)-1-oxo-6-oxa-2-aza-1l^{5}-phosphacyclohexan-1-amine 5.285 1 2216 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine 5.236 1 5724 2-[3-[(4-bromo-2-fluoro-phenyl)methyl]-7-chloro-2,4-dioxo-quinazolin-1-yl]acetic acid 5.227 1 445383 5-chloro-N-[2-[2-[2-[(5-chloro-1H-indole-2-carbonyl)amino]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide 5.157 1 2581 2-(6-chloro-9H-carbazol-2-yl)propanoic acid 5.121 1 124087 loratadine 5.072 1 657108 5-chloro-N-[2-[cyclopentyl(2-hydroxyethyl)amino]-2-oxo-ethyl]-1H-indole-2-carboxamide 5.01 1 123631 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine 5.009 1 3034811 dimethylarsenic 5.007 0 97032 2,6-dichloro-4-(3,5-dichloro-4-hydroxy-phenyl)phenol 5.004 1 41744 [2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] pentanoate 4.993 2 31304 rotoxinum 4.971 1 118458 6-chloropyrazin-2-amine 4.955 1 62959 7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid 4.942 2 68617 (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-tetralin-1-amine 4.88 1 5282493 [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2,2-dimethylpropanoate 4.86 3 971 oxalic acid 4.839 1 3957 atadine 4.829 1 1003 dihydrogen phosphate 4.806 7 3380 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one 4.785 1 6447131 ecrolimus 4.75 4 167250 dimethylarsinate 4.721 1 4995 [hydroxy(oxido)phosphoryl] hydrogen phosphate # high scoring proteins 32.008 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 10.533 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 10.417 19 BZRP_HUMAN nil 10.196 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 10.196 19 AT1A1_HUMAN Sodium/potassium-transporting ATPase subunit alpha-1 (Na(+)/K(+) ATPase alpha-1 subunit) (EC 3.6.3.9) (Sodium pump subunit alpha-1) 10.196 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 6.502 1 GBRR1_HUMAN Gamma-aminobutyric acid receptor subunit rho-1 (GABA(A) receptor subunit rho-1) 6.502 46 GBRA1_HUMAN Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) receptor subunit alpha-1) 6.502 7 GBRA5_HUMAN Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A) receptor subunit alpha-5) 6.502 4 GBRB3_HUMAN Gamma-aminobutyric acid receptor subunit beta-3 (GABA(A) receptor subunit beta-3) 6.502 1 ACHB2_HUMAN Neuronal acetylcholine receptor subunit beta-2 6.502 8 GBRA3_HUMAN Gamma-aminobutyric acid receptor subunit alpha-3 (GABA(A) receptor subunit alpha-3) 6.502 4 GBRB1_HUMAN Gamma-aminobutyric acid receptor subunit beta-1 (GABA(A) receptor subunit beta-1) 6.502 9 GLRA1_HUMAN Glycine receptor subunit alpha-1 (Glycine receptor 48 kDa subunit) (Glycine receptor strychnine-binding subunit) 6.502 1 GLRB_HUMAN Glycine receptor subunit beta (Glycine receptor 58 kDa subunit) 6.502 7 GBRA6_HUMAN Gamma-aminobutyric acid receptor subunit alpha-6 (GABA(A) receptor subunit alpha-6) 6.502 6 ACH10_HUMAN Neuronal acetylcholine receptor subunit alpha-10 (Nicotinic acetylcholine receptor subunit alpha-10) (NACHR alpha-10) 6.502 2 ACHA4_HUMAN Neuronal acetylcholine receptor subunit alpha-4 6.502 1 ACHA9_HUMAN Neuronal acetylcholine receptor subunit alpha-9 (Nicotinic acetylcholine receptor subunit alpha-9) (NACHR alpha-9) 6.502 7 GBRA4_HUMAN Gamma-aminobutyric acid receptor subunit alpha-4 (GABA(A) receptor subunit alpha-4) 6.502 4 GBRB2_HUMAN Gamma-aminobutyric acid receptor subunit beta-2 (GABA(A) receptor subunit beta-2) 6.502 2 ACHA7_HUMAN Neuronal acetylcholine receptor subunit alpha-7 6.502 18 ACHA2_HUMAN Neuronal acetylcholine receptor subunit alpha-2 6.502 1 GLRA3_HUMAN Glycine receptor subunit alpha-3 6.502 2 GLRA2_HUMAN Glycine receptor subunit alpha-2 6.502 10 GBRA2_HUMAN Gamma-aminobutyric acid receptor subunit alpha-2 (GABA(A) receptor subunit alpha-2) 6.0 6 ATPD_HUMAN ATP synthase subunit delta, mitochondrial (F-ATPase delta subunit) 5.927 7 NU1M_HUMAN NADH-ubiquinone oxidoreductase chain 1 (EC 1.6.5.3) (NADH dehydrogenase subunit 1) 3.754 3 KCNN4_HUMAN Intermediate conductance calcium-activated potassium channel protein 4 (SKCa 4) (SKCa4) (SK4) (KCa3.1) (KCa4) (IKCa1) (IK1) (Putative Gardos channel) 3.733 1 Q5SQR9_HUMAN nil 3.733 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 3.589 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 2.74 5 DNMT1_HUMAN DNA (cytosine-5)-methyltransferase 1 (Dnmt1) (EC 2.1.1.37) (MCMT) (DNA methyltransferase HsaI) (DNA MTase HsaI) (M.HsaI) (CXXC-type zinc finger protein 9) 2.639 1 KCNC4_HUMAN Potassium voltage-gated channel subfamily C member 4 (Voltage-gated potassium channel subunit Kv3.4) (KSHIIIC) 2.598 5 KCNA1_HUMAN Potassium voltage-gated channel subfamily A member 1 (Voltage-gated potassium channel subunit Kv1.1) (Voltage-gated K(+) channel HuKI) (Voltage-gated potassium channel HBK1) 2.593 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 2.568 4 RIR1_HUMAN Ribonucleoside-diphosphate reductase large subunit (EC 1.17.4.1) (Ribonucleoside-diphosphate reductase subunit M1) (Ribonucleotide reductase large subunit) 2.408 1 ANXA3_HUMAN Annexin A3 (Annexin-3) (Annexin III) (Lipocortin III) (Placental anticoagulant protein III) (PAP-III) (35-alpha calcimedin) (Inositol 1,2-cyclic phosphate 2-phosphohydrolase) 2.408 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 2.332 1 AT8A1_HUMAN Probable phospholipid-transporting ATPase IA (EC 3.6.3.1) (Chromaffin granule ATPase II) (ATPase class I type 8A member 1) 1.912 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 1.912 5 AMYS_HUMAN nil 1.911 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 1.854 3 PLPP_HUMAN Pyridoxal phosphate phosphatase (PLP phosphatase) (EC 3.1.3.74) 1.743 8 PA24A_HUMAN Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase), Lysophospholipase (EC 3.1.1.5)] 1.714 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 1.636 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 1.636 1 ENPL_HUMAN Endoplasmin (Heat shock protein 90 kDa beta member 1) (94 kDa glucose-regulated protein) (GRP-94) (gp96 homolog) (Tumor rejection antigen 1) 1.636 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 1.635 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 1.627 2 HYES_HUMAN Epoxide hydrolase 2 (EC 3.3.2.10) (Soluble epoxide hydrolase) (SEH) (Epoxide hydratase) (Cytosolic epoxide hydrolase) (CEH) 1.578 17 ACES_HUMAN Acetylcholinesterase (AChE) (EC 3.1.1.7) 1.578 14 CHLE_HUMAN Cholinesterase (EC 3.1.1.8) (Acylcholine acylhydrolase) (Choline esterase II) (Butyrylcholine esterase) (Pseudocholinesterase) 1.473 1 CCND1_HUMAN G1/S-specific cyclin-D1 (PRAD1 oncogene) (B-cell lymphoma 1 protein) (BCL-1) (BCL-1 oncogene) 1.354 1 GBG2_HUMAN Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2 (G gamma-I) 1.282 3 MPIP2_HUMAN M-phase inducer phosphatase 2 (EC 3.1.3.48) (Dual specificity phosphatase Cdc25B) 1.278 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 1.166 1 GEPH_HUMAN Gephyrin [Includes: Molybdopterin adenylyltransferase (MPT adenylyltransferase) (EC 2.7.7.n5) (Domain G), Molybdopterin molybdenumtransferase (MPT Mo-transferase) (EC 2.-.-.-) (Domain E)] 1.136 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 1.097 3 TRFE_HUMAN Serotransferrin (Transferrin) (Siderophilin) (Beta-1 metal-binding globulin) 1.097 3 TRFL_HUMAN Lactotransferrin (Lactoferrin) (EC 3.4.21.-) (Talalactoferrin) [Cleaved into: Kaliocin-1, Lactoferroxin-A, Lactoferroxin-B, Lactoferroxin-C] 1.085 10 BGAT_HUMAN Histo-blood group ABO system transferase (NAGAT) (Glycoprotein-fucosylgalactoside alpha-N-acetylgalactosaminyltransferase) (EC 2.4.1.40) (Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase) (Histo-blood group A transferase) (A transferase) (Glycoprotein-fucosylgalactoside alpha-galactosyltransferase) (EC 2.4.1.37) (Fucosylglycoprotein 3-alpha-galactosyltransferase) (Histo-blood group B transferase) (B transferase) [Cleaved into: Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase soluble form] 1.085 1 Q9NY01_HUMAN nil 1.069 1 SCN8A_HUMAN Sodium channel protein type 8 subunit alpha (Sodium channel protein type VIII subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.6) 1.037 1 INSR_HUMAN Insulin receptor (IR) (EC 2.7.10.1) (CD antigen CD220) [Cleaved into: Insulin receptor subunit alpha, Insulin receptor subunit beta] 1.037 3 IGF1R_HUMAN Insulin-like growth factor 1 receptor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD antigen CD221) [Cleaved into: Insulin-like growth factor 1 receptor alpha chain, Insulin-like growth factor 1 receptor beta chain] 0.96 1 JAD1D_HUMAN nil 0.949 2 IKKB_HUMAN Inhibitor of nuclear factor kappa-B kinase subunit beta (I-kappa-B-kinase beta) (IkBKB) (IKK-beta) (IKK-B) (EC 2.7.11.10) (I-kappa-B kinase 2) (IKK2) (Nuclear factor NF-kappa-B inhibitor kinase beta) (NFKBIKB) 0.939 2 DPOLA_HUMAN DNA polymerase alpha catalytic subunit (EC 2.7.7.7) (DNA polymerase alpha catalytic subunit p180) 0.887 1 ADA33_HUMAN Disintegrin and metalloproteinase domain-containing protein 33 (ADAM 33) (EC 3.4.24.-) 0.883 6 PPCKC_HUMAN nil 0.882 2 GRIK1_HUMAN Glutamate receptor, ionotropic kainate 1 (Glutamate receptor 5) (GluR-5) (GluR5) (Excitatory amino acid receptor 3) (EAA3) 0.882 1 GRIK2_HUMAN Glutamate receptor, ionotropic kainate 2 (Glutamate receptor 6) (GluR-6) (GluR6) (Excitatory amino acid receptor 4) (EAA4) 0.882 1 GRIK3_HUMAN Glutamate receptor, ionotropic kainate 3 (Glutamate receptor 7) (GluR-7) (GluR7) (Excitatory amino acid receptor 5) (EAA5) 0.882 1 GRIA3_HUMAN Glutamate receptor 3 (GluR-3) (GluR-C) (GluR-K3) (Glutamate receptor ionotropic, AMPA 3) (AMPA-selective glutamate receptor 3) 0.882 7 GRIA1_HUMAN Glutamate receptor 1 (GluR-1) (GluR-A) (GluR-K1) (Glutamate receptor ionotropic, AMPA 1) (AMPA-selective glutamate receptor 1) 0.882 1 GRIA4_HUMAN Glutamate receptor 4 (GluR-4) (GluR4) (GluR-D) (Glutamate receptor ionotropic, AMPA 4) (AMPA-selective glutamate receptor 4) 0.882 1 GRIK5_HUMAN Glutamate receptor, ionotropic kainate 5 (Glutamate receptor KA-2) (KA2) (Excitatory amino acid receptor 2) (EAA2) 0.882 1 GRIK4_HUMAN Glutamate receptor, ionotropic kainate 4 (Glutamate receptor KA-1) (KA1) (Excitatory amino acid receptor 1) (EAA1) 0.882 1 GRIA2_HUMAN Glutamate receptor 2 (GluR-2) (GluR-B) (GluR-K2) (Glutamate receptor ionotropic, AMPA 2) (AMPA-selective glutamate receptor 2) 0.84 3 AGAL_HUMAN Alpha-galactosidase A (EC 3.2.1.22) (Alpha-D-galactoside galactohydrolase) (Alpha-D-galactosidase A) (Melibiase) (Agalsidase) 0.82 1 Q96S41_HUMAN nil 0.819 6 DPP4_HUMAN Dipeptidyl peptidase 4 (EC 3.4.14.5) (Dipeptidyl peptidase IV) (DPP IV) (T-cell activation antigen CD26) (TP103) (Adenosine deaminase complexing protein 2) (ADCP-2) (ADABP) (CD antigen CD26) [Cleaved into: Dipeptidyl peptidase 4 membrane form (Dipeptidyl peptidase IV membrane form), Dipeptidyl peptidase 4 soluble form (Dipeptidyl peptidase IV soluble form)] 0.819 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) 0.819 1 DPP6_HUMAN Dipeptidyl aminopeptidase-like protein 6 (Dipeptidyl peptidase VI) (DPP VI) (Dipeptidyl peptidase 6) (Dipeptidyl peptidase IV-like protein) (Dipeptidyl aminopeptidase-related protein) (DPPX) 0.818 1 KPYM_HUMAN Pyruvate kinase isozymes M1/M2 (EC 2.7.1.40) (Pyruvate kinase muscle isozyme) (Pyruvate kinase 2/3) (Cytosolic thyroid hormone-binding protein) (CTHBP) (Thyroid hormone-binding protein 1) (THBP1) (Opa-interacting protein 3) (OIP-3) (p58) (Tumor M2-PK) 0.818 3 KPYR_HUMAN Pyruvate kinase isozymes R/L (EC 2.7.1.40) (R-type/L-type pyruvate kinase) (Red cell/liver pyruvate kinase) (Pyruvate kinase 1) 0.806 3 IFNB_HUMAN Interferon beta (IFN-beta) (Fibroblast interferon) 0.794 1 MAOX_HUMAN NADP-dependent malic enzyme (NADP-ME) (EC 1.1.1.40) (Malic enzyme 1) 0.794 7 MAOM_HUMAN NAD-dependent malic enzyme, mitochondrial (NAD-ME) (EC 1.1.1.38) (Malic enzyme 2) 0.794 1 MAON_HUMAN NADP-dependent malic enzyme, mitochondrial (NADP-ME) (EC 1.1.1.40) (Malic enzyme 3) 0.772 1 CSKP_HUMAN Peripheral plasma membrane protein CASK (hCASK) (EC 2.7.11.1) (Calcium/calmodulin-dependent serine protein kinase) (Protein lin-2 homolog) 0.75 2 ERBB2_HUMAN Receptor tyrosine-protein kinase erbB-2 (EC 2.7.10.1) (p185erbB2) (Proto-oncogene c-ErbB-2) (Proto-oncogene Neu) (Tyrosine kinase-type cell surface receptor HER2) (Metastatic lymph node gene 19 protein) (MLN 19) (CD antigen CD340) 0.75 5 EGFR_HUMAN Epidermal growth factor receptor (EC 2.7.10.1) (Receptor tyrosine-protein kinase erbB-1) (Proto-oncogene c-ErbB-1) 0.74 5 GLTP_HUMAN Glycolipid transfer protein (GLTP) 0.722 1 SLC31_HUMAN Neutral and basic amino acid transport protein rBAT (NBAT) (B(0,+)-type amino acid transport protein) (D2h) 0.713 1 ERGI2_HUMAN Endoplasmic reticulum-Golgi intermediate compartment protein 2 0.704 4 HXK1_HUMAN Hexokinase-1 (EC 2.7.1.1) (Hexokinase type I) (HK I) (Brain form hexokinase) 0.704 1 HXK4_HUMAN Glucokinase (EC 2.7.1.2) (Hexokinase type IV) (HK IV) (Hexokinase-4) (HK4) (Hexokinase-D) 0.701 1 OPSD_HUMAN Rhodopsin (Opsin-2) #### component 7: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.172 1156 SUB444 C(-C)(=O) 0.164 1223 SUB421 C=O 0.138 1024 SUB536 O=C-C-C 0.13 917 SUB580 O=C-C-C-C 0.126 842 SUB685 O=C-C-C-C-C 0.116 730 SUB693 O=C-C-C-C-C-C 0.112 34 SUB793 NC1CCC(Cl)CC1 0.112 34 SUB730 Nc1ccc(Cl)cc1 0.108 679 SUB705 O=C-C-C-C-C-C-C 0.105 604 SUB440 C(-C)(-N)(=O) 0.099 474 SUB672 O=C-C=C-C 0.099 52 SUB802 CC1CC(Cl)CCC1 0.099 419 SUB537 O=C-C-N 0.096 544 SUB554 O=C-C=C 0.095 48 SUB739 Cc1cc(Cl)ccc1 0.093 684 SUB452 C(-N)(=O) 0.09 574 SUB441 C(-C)(-O)(=O) 0.086 607 SUB453 C(-O)(=O) 0.084 563 SUB646 O=C-N-C-C 0.078 384 SUB673 O=C-C=C-[#1] 0.075 1317 SUB709 C-C(C)-C-C 0.073 411 SUB598 O=C-C-C:C 0.072 359 SUB494 O=C-C:C 0.072 324 SUB624 O=C-C:C-C 0.07 243 SUB759 Cc1c(N)cccc1 0.069 329 SUB577 N=C-C:C-[#1] 0.068 84 SUB253 >= 1 unsaturated non-aromatic carbon-only ring size 10 0.066 1267 SUB710 C-C(C)-C-C-C 0.062 433 SUB432 C(-C)(-C)(=N) 0.062 314 SUB603 O=C-C-N-C 0.061 1373 SUB334 C(~C)(~C)(~C) 0.061 212 SUB686 O=C-C-C-C-N 0.06 1265 SUB711 C-C-C(C)-C-C 0.059 81 SUB515 O-N-C-C 0.059 693 SUB381 C(~O)(~O) 0.059 96 SUB396 N(~C)(~O) 0.059 197 SUB694 O=C-C-C-C-C-O 0.058 475 SUB556 N=C-C=C 0.058 637 SUB419 C=N 0.057 269 SUB581 O=C-C-C-N 0.056 1277 SUB689 C-C-C-C-C-C-C 0.055 156 SUB504 Cl-C:C-[#1] 0.055 106 SUB302 N-O 0.054 567 SUB454 N(-C)(=C) 0.053 1234 SUB517 [#1]-C=C-[#1] 0.053 169 SUB592 Cl-C-C-C-C 0.053 528 SUB539 N=C-C-C 0.052 253 SUB433 C(-C)(-C)(=O) 0.052 574 SUB443 C(-C)(=N) 0.052 162 SUB363 C(~Cl)(:C) 0.052 171 SUB551 Cl-C-C-C 0.052 1834 SUB1 >= 4 H 0.052 157 SUB599 Cl-C:C:C-C 0.051 635 SUB666 N-C:C-C-C 0.051 159 SUB502 Cl-C:C-C 0.05 722 SUB438 C(-C)(-N)(=C) 0.05 1450 SUB20 >= 2 O 0.049 446 SUB647 O=C-N-C-[#1] 0.049 817 SUB450 C(-N)(=C) 0.048 43 SUB509 S=C-N-C 0.047 96 SUB695 O=C-C-C-C-C=O 0.047 610 SUB601 N-C:C:C-C 0.046 622 SUB503 N-C=C-[#1] 0.046 103 SUB214 >= 1 any ring size 7 0.045 279 SUB822 CC1C(N)CCCC1 0.045 188 SUB343 C(~C)(~Cl) 0.045 194 SUB295 C-Cl 0.044 1426 SUB447 C(-H)(=C) 0.044 198 SUB38 >= 1 Cl 0.044 783 SUB634 N-C-C:C-C 0.044 47 SUB559 O=N-C:C 0.043 1242 SUB431 C(-C)(-C)(=C) 0.043 740 SUB377 C(~N)(:C) 0.043 1575 SUB353 C(~C)(~O) 0.042 1680 SUB19 >= 1 O 0.041 575 SUB547 N-C:C-[#1] 0.041 1605 SUB287 C-O 0.041 724 SUB546 N-C:C-C 0.041 44 SUB456 N(-O)(=O) 0.041 51 SUB455 N(-C)(=O) 0.041 44 SUB402 N(~O)(~O) 0.041 206 SUB674 O=C-C=C-N 0.041 1375 SUB435 C(-C)(-H)(=C) 0.04 192 SUB538 O=C-C-O 0.04 62 SUB645 C-C=N-N-C 0.04 192 SUB463 O-C-C=O 0.04 86 SUB422 C=S 0.04 15 SUB729 Nc1ccc(N)cc1 0.04 129 SUB183 >= 1 unsaturated non-aromatic carbon-only ring size 6 0.04 1387 SUB557 C=C-C-C 0.04 1387 SUB491 C-C-C=C 0.039 88 SUB365 C(~F)(:C) 0.039 80 SUB423 N=N 0.039 117 SUB714 Cc1ccc(C)cc1 0.039 1372 SUB641 C=C-C-C-C 0.039 74 SUB468 C=N-N-C 0.038 1331 SUB600 [#1]-C-C=C-[#1] 0.037 1033 SUB697 C-C-C-C-C-C-C-C 0.037 736 SUB698 C-C-C-C-C-C(C)-C 0.037 117 SUB706 O=C-C-C-C-C(O)-C # positive weight on protein domain 0.317 1 PF03073 TspO/MBR family 0.294 4 PF03098 Animal haem peroxidase 0.177 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.177 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.155 2 PF00273 Serum albumin family 0.129 1 PF09396 Thrombin light chain 0.129 2 PF00191 Annexin 0.111 1 PF02161 Progesterone receptor 0.109 1 PF02166 Androgen receptor 0.107 1 PF02155 Glucocorticoid receptor 0.095 8 PF06512 Sodium ion transport-associated 0.092 6 PF00051 Kringle domain 0.083 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.076 3 PF00102 Protein-tyrosine phosphatase 0.063 27 PF00089 Trypsin 0.061 7 PF01471 Putative peptidoglycan binding domain 0.061 7 PF00045 Hemopexin 0.059 8 PF00413 Matrixin 0.051 12 PF03953 Tubulin C-terminal domain 0.051 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.048 6 PF00850 Histone deacetylase domain 0.047 1 PF01268 Formate--tetrahydrofolate ligase 0.046 1 PF00644 Poly(ADP-ribose), polymerase catalytic domain 0.046 1 PF02877 Poly(ADP-ribose), polymerase, regulatory domain 0.046 3 PF02898 Nitric oxide synthase, oxygenase domain 0.046 1 PF05406 WGR domain 0.046 1 PF00533 BRCA1 C Terminus (BRCT), domain 0.046 1 PF08063 PADR1 (NUC008), domain 0.045 2 PF01126 Heme oxygenase 0.045 5 PF00667 FAD binding domain 0.045 5 PF00258 Flavodoxin 0.044 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.044 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.042 18 PF00017 SH2 domain 0.042 2 PF01061 ABC-2 type transporter 0.041 1 PF01735 Lysophospholipase catalytic domain 0.041 2 PF01180 Dihydroorotate dehydrogenase 0.041 8 PF00464 Serine hydroxymethyltransferase 0.041 11 PF00018 SH3 domain 0.04 6 PF00175 Oxidoreductase NAD-binding domain 0.04 20 PF00067 Cytochrome P450 0.04 4 PF00551 Formyl transferase 0.039 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.036 2 PF00645 Poly(ADP-ribose), polymerase and DNA-Ligase Zn-finger region 0.036 2 PF07884 Vitamin K epoxide reductase family 0.036 2 PF08669 Glycine cleavage T-protein C-terminal barrel domain 0.036 2 PF01571 Aminomethyltransferase folate-binding domain 0.034 3 PF00227 Proteasome subunit 0.034 1 PF08983 Domain of unknown function (DUF1856), 0.033 3 PF02219 Methylenetetrahydrofolate reductase 0.033 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.033 2 PF00903 Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily 0.033 2 PF02310 B12 binding domain 0.033 1 PF05649 Peptidase family M13 0.033 1 PF01431 Peptidase family M13 0.032 7 PF01007 Inward rectifier potassium channel 0.031 26 PF00105 Zinc finger, C4 type (two domains), 0.031 2 PF03024 Folate receptor family 0.03 4 PF00194 Eukaryotic-type carbonic anhydrase 0.03 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.029 2 PF01071 Phosphoribosylglycinamide synthetase, ATP-grasp (A), domain 0.029 2 PF02843 Phosphoribosylglycinamide synthetase, C domain 0.029 2 PF01122 Eukaryotic cobalamin-binding protein 0.029 2 PF02844 Phosphoribosylglycinamide synthetase, N domain 0.028 6 PF00858 Amiloride-sensitive sodium channel 0.028 2 PF02525 Flavodoxin-like fold 0.028 8 PF00079 Serpin (serine protease inhibitor), 0.028 1 PF01731 Arylesterase 0.028 3 PF01590 GAF domain 0.027 3 PF00531 Death domain 0.027 3 PF00586 AIR synthase related protein, N-terminal domain 0.027 2 PF02544 3-oxo-5-alpha-steroid 4-dehydrogenase 0.027 3 PF02769 AIR synthase related protein, C-terminal domain 0.027 2 PF02911 Formyl transferase, C-terminal domain 0.026 2 PF08399 VWA N-terminal 0.026 2 PF08473 Neuronal voltage-dependent calcium channel alpha 2acd 0.026 43 PF00069 Protein kinase domain 0.026 2 PF00305 Lipoxygenase 0.026 2 PF00493 MCM2/3/5 family 0.026 1 PF02607 B12 binding domain 0.026 19 PF02798 Glutathione S-transferase, N-terminal domain 0.026 2 PF02743 Cache domain 0.026 1 PF00809 Pterin binding enzyme 0.026 18 PF00043 Glutathione S-transferase, C-terminal domain 0.026 1 PF02965 Vitamin B12 dependent methionine synthase, activation domain 0.025 5 PF00343 Carbohydrate phosphorylase 0.025 2 PF08919 F-actin binding 0.024 2 PF00020 TNFR/NGFR cysteine-rich region 0.023 1 PF01208 Uroporphyrinogen decarboxylase (URO-D), 0.023 1 PF00554 Rel homology domain (RHD), 0.023 29 PF00520 Ion transport protein 0.022 2 PF00040 Fibronectin type II domain 0.022 2 PF00854 POT family 0.022 13 PF00003 7 transmembrane sweet-taste receptor of 3 GCPR 0.021 1 PF01923 Cobalamin adenosyltransferase 0.021 1 PF01642 Methylmalonyl-CoA mutase 0.021 1 PF03308 ArgK protein 0.021 1 PF00201 UDP-glucoronosyl and UDP-glucosyl transferase 0.021 5 PF00071 Ras family 0.02 4 PF00229 TNF(Tumour Necrosis Factor), family # high scoring drugs 12.896 1 445459 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenyl-propanoyl]azetidine-3-carboxylic acid 11.273 1 104850 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-piperidyl)pyrazole-3-carboxamide 10.98 1 657108 5-chloro-N-[2-[cyclopentyl(2-hydroxyethyl)amino]-2-oxo-ethyl]-1H-indole-2-carboxamide 10.872 1 448008 2-chloro-5-[[4-(3-chlorophenyl)-2,5-dioxo-pyrrol-3-yl]amino]benzoic acid 10.246 1 445383 5-chloro-N-[2-[2-[2-[(5-chloro-1H-indole-2-carbonyl)amino]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide 10.244 2 2809 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid 9.951 1 2581 2-(6-chloro-9H-carbazol-2-yl)propanoic acid 9.613 3 2802 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one 9.336 10 3958 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one 9.232 1 4470566 1ft4 9.106 1 5556 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 9.039 1 6098 (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 8.873 4 5005498 9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one 8.832 2 4616 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one 8.805 1 3033621 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile 8.805 1 3369 7-chloro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one 8.687 9 3393 7-chloro-1-(2-diethylaminoethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one 8.622 1 3261 8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 8.602 7 2118 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 8.586 1 115355 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione 8.57 1 6398473 2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxy-pyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide 8.53 4 3016 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one 8.474 1 5391 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one 8.305 1 37632 1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethyl-methanamine 8.295 1 4890 7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one 8.278 2 31640 7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one 8.18 1 656949 1-(5-tert-butyl-2-phenyl-pyrazol-3-yl)-3-(4-chlorophenyl)urea 8.116 1 449096 4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid 8.079 1 104758 (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid 8.075 8 3062316 N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide 8.069 1 5330608 4-[[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino]benzenesulfonamide 7.982 1 446816 1-(5-tert-butyl-2-methyl-pyrazol-3-yl)-3-(4-chlorophenyl)urea 7.969 5 60149 1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one 7.949 1 449088 N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide 7.779 5 6037 (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 7.696 1 5494439 (2S)-N-(4-guanidinobutyl)-1-[(2S)-4-methyl-2-[(4-nitrobenzoyl)amino]pentanoyl]pyrrolidine-2-carboxamide 7.614 3 4037 2-(2,6-dichloro-3-methyl-anilino)benzoic acid 7.595 1 4506 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one 7.555 1 448573 5-fluoro-N-(2-sulfanylethyl)-1H-indole-2-carboxamide 7.512 7 3380 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one 7.49 4 5326739 3-[3-(hydroxyamino)-1H-indol-2-yl]indol-2-one 7.443 9 4192 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine 7.393 2 6335412 (3Z)-3-[[4-(2-carboxyethylcarbamoyl)phenyl]hydrazono]-6-oxo-cyclohexa-1,4-diene-1-carboxylic acid 7.386 0 3510 1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-7-yl)indazole-3-carboxamide 7.337 1 5496599 N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoyl-benzamide 7.323 1 657038 3-(4-chlorophenyl)quinoxaline-5-carboxamide 7.251 4 60843 (2R)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid 7.247 2 151166 2-[2-(2-chloro-6-fluoro-anilino)-5-methyl-phenyl]acetic acid 7.238 1 8515 azolanthrone 7.198 1 446276 N-[(2R)-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide 7.198 1 446277 N-[(2S)-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide 7.154 2 5329102 N-(2-diethylaminoethyl)-5-[(Z)-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide 7.072 2 5509 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid 6.961 2 3702 4-chloro-N-(2-methylindolin-1-yl)-3-sulfamoyl-benzamide 6.952 1 656968 ethyl 1-(2-chlorophenyl)-3,5-dimethyl-pyrazole-4-carboxylate 6.909 8 3878 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine 6.905 1 5326883 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide 6.902 1 16133850 IPARATIDE 6.899 2 4493 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione 6.835 1 4848 11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one 6.803 3 93860 [(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid 6.791 1 445076 (2S)-2-[[4-[(2,5-diamino-4-oxo-1H-pyrimidin-6-yl)carbamoylamino]benzoyl]amino]pentanedioic acid 6.759 1 123610 2-[20-carbamoyl-12-(4-guanidinobutyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid 6.755 1 656969 ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate 6.728 1 4999 7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepine-2-thione 6.709 0 77992 (6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide 6.703 1 5289110 N4,N6-bis[(4-fluoro-3-methyl-phenyl)methyl]pyrimidine-4,6-dicarboxamide 6.703 19 91443 (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 6.668 1 444763 6-(oxaloamino)-1H-indole-5-carboxylic acid 6.667 1 123648 2-nitro-5-sulfanyl-benzoic acid 6.666 3 3033 2-[2-(2,6-dichloroanilino)phenyl]acetic acid 6.662 1 5287540 (4R)-3-[4-[[2-[(3-iodophenyl)methyl]-3-oxo-cyclohexen-1-yl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one 6.639 1 1628 3-(oxaloamino)naphthalene-2-carboxylic acid 6.608 1 60817 2-amino-7-(3-pyridylmethyl)-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 6.572 1 21501 5-nitro-1H-indazole 6.571 1 2182 6,7-dichloro-5,10-dihydro-3H-imidazo[2,1-b]quinazolin-2-one 6.565 1 444412 (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid 6.555 6 60854 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-indolin-2-one 6.552 1 5289109 N4,N6-bis(m-tolylmethyl)pyrimidine-4,6-dicarboxamide 6.539 1 5459373 1-[3-[6-(cyclopropylmethylamino)imidazo[2,1-f]pyridazin-3-yl]phenyl]ethanone 6.497 1 448942 (3R)-3-phenyl-3-[[4-[4-(4-pyridyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid 6.437 1 2267 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one 6.436 17 60823 (3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid 6.403 1 7054 indoline-2,3-dione 6.373 1 54575 (2R)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 6.334 1 5724 2-[3-[(4-bromo-2-fluoro-phenyl)methyl]-7-chloro-2,4-dioxo-quinazolin-1-yl]acetic acid 6.31 2 3826 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid 6.275 2 126941 (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid 6.247 0 4595 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one 6.246 1 3397 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide 6.211 1 448605 N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide 6.131 1 5494425 idone 6 6.088 1 5289179 [2-amino-6-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-3-yl]-phenyl-methanone 6.081 2 3033825 2-[[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]hydrazono]propanedinitrile 6.073 0 2099 5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one 6.068 1 34312 5-oxo-6H-benzo[b][1]benzazepine-11-carboxamide 6.057 1 444007 (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-(isobutoxycarbonylamino)propanoylamino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoic acid 6.053 1 2811 5-(2-chlorophenyl)-7-ethyl-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one 6.052 2 3759 N'-benzyl-5-methyl-isoxazole-3-carbohydrazide 6.026 2 3899 5-methyl-N-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxamide # high scoring proteins 12.025 19 BZRP_HUMAN nil 9.72 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 7.948 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 5.565 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 5.565 42 PGH2_HUMAN Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (Prostaglandin-endoperoxide synthase 2) (Prostaglandin H2 synthase 2) (PGH synthase 2) (PGHS-2) (PHS II) 5.565 35 PGH1_HUMAN Prostaglandin G/H synthase 1 (EC 1.14.99.1) (Cyclooxygenase-1) (COX-1) (Prostaglandin-endoperoxide synthase 1) (Prostaglandin H2 synthase 1) (PGH synthase 1) (PGHS-1) (PHS 1) 5.492 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 4.679 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 4.587 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 4.529 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 4.394 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 4.261 3 PUR2_HUMAN Trifunctional purine biosynthetic protein adenosine-3 [Includes: Phosphoribosylamine--glycine ligase (EC 6.3.4.13) (Glycinamide ribonucleotide synthetase) (GARS) (Phosphoribosylglycinamide synthetase), Phosphoribosylformylglycinamidine cyclo-ligase (EC 6.3.3.1) (Phosphoribosyl-aminoimidazole synthetase) (AIR synthase) (AIRS), Phosphoribosylglycinamide formyltransferase (EC 2.1.2.2) (5'-phosphoribosylglycinamide transformylase) (GAR transformylase) (GART)] 4.261 1 O14659_HUMAN nil 4.166 3 METH_HUMAN Methionine synthase (EC 2.1.1.13) (5-methyltetrahydrofolate--homocysteine methyltransferase) (Vitamin-B12 dependent methionine synthase) (MS) 4.158 6 C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (C1-THF synthase) [Includes: Methylenetetrahydrofolate dehydrogenase (EC 1.5.1.5), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9), Formyltetrahydrofolate synthetase (EC 6.3.4.3)] 4.151 59 ALBU_HUMAN Serum albumin 4.01 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 3.451 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 3.451 1 ANXA3_HUMAN Annexin A3 (Annexin-3) (Annexin III) (Lipocortin III) (Placental anticoagulant protein III) (PAP-III) (35-alpha calcimedin) (Inositol 1,2-cyclic phosphate 2-phosphohydrolase) 3.13 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 3.13 8 NOS2A_HUMAN nil 3.116 3 MMP2_HUMAN 72 kDa type IV collagenase (EC 3.4.24.24) (72 kDa gelatinase) (Matrix metalloproteinase-2) (MMP-2) (Gelatinase A) (TBE-1) [Cleaved into: PEX] 3.116 6 MMP9_HUMAN Matrix metalloproteinase-9 (MMP-9) (EC 3.4.24.35) (92 kDa type IV collagenase) (92 kDa gelatinase) (Gelatinase B) (GELB) [Cleaved into: 67 kDa matrix metalloproteinase-9, 82 kDa matrix metalloproteinase-9] 3.06 1 MMP16_HUMAN Matrix metalloproteinase-16 (MMP-16) (EC 3.4.24.-) (Membrane-type matrix metalloproteinase 3) (MT-MMP 3) (MTMMP3) (Membrane-type-3 matrix metalloproteinase) (MT3-MMP) (MT3MMP) (MMP-X2) 3.028 1 NOS1_HUMAN Nitric oxide synthase, brain (EC 1.14.13.39) (bNOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Constitutive NOS) (NC-NOS) 3.011 7 GBRA5_HUMAN Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A) receptor subunit alpha-5) 3.011 2 ACHA7_HUMAN Neuronal acetylcholine receptor subunit alpha-7 3.011 1 GLRA3_HUMAN Glycine receptor subunit alpha-3 3.011 7 GBRA6_HUMAN Gamma-aminobutyric acid receptor subunit alpha-6 (GABA(A) receptor subunit alpha-6) 3.011 2 ACHA4_HUMAN Neuronal acetylcholine receptor subunit alpha-4 3.011 1 GLRB_HUMAN Glycine receptor subunit beta (Glycine receptor 58 kDa subunit) 3.011 2 GLRA2_HUMAN Glycine receptor subunit alpha-2 3.011 9 GLRA1_HUMAN Glycine receptor subunit alpha-1 (Glycine receptor 48 kDa subunit) (Glycine receptor strychnine-binding subunit) 3.011 4 GBRB2_HUMAN Gamma-aminobutyric acid receptor subunit beta-2 (GABA(A) receptor subunit beta-2) 3.011 10 GBRA2_HUMAN Gamma-aminobutyric acid receptor subunit alpha-2 (GABA(A) receptor subunit alpha-2) 3.011 7 GBRA4_HUMAN Gamma-aminobutyric acid receptor subunit alpha-4 (GABA(A) receptor subunit alpha-4) 3.011 4 GBRB1_HUMAN Gamma-aminobutyric acid receptor subunit beta-1 (GABA(A) receptor subunit beta-1) 3.011 1 ACHA9_HUMAN Neuronal acetylcholine receptor subunit alpha-9 (Nicotinic acetylcholine receptor subunit alpha-9) (NACHR alpha-9) 3.011 8 GBRA3_HUMAN Gamma-aminobutyric acid receptor subunit alpha-3 (GABA(A) receptor subunit alpha-3) 3.011 1 ACHB2_HUMAN Neuronal acetylcholine receptor subunit beta-2 3.011 1 GBRR1_HUMAN Gamma-aminobutyric acid receptor subunit rho-1 (GABA(A) receptor subunit rho-1) 3.011 46 GBRA1_HUMAN Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) receptor subunit alpha-1) 3.011 4 GBRB3_HUMAN Gamma-aminobutyric acid receptor subunit beta-3 (GABA(A) receptor subunit beta-3) 3.011 18 ACHA2_HUMAN Neuronal acetylcholine receptor subunit alpha-2 3.011 6 ACH10_HUMAN Neuronal acetylcholine receptor subunit alpha-10 (Nicotinic acetylcholine receptor subunit alpha-10) (NACHR alpha-10) 2.522 7 MMP13_HUMAN Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13) 2.522 6 MMP12_HUMAN Macrophage metalloelastase (MME) (EC 3.4.24.65) (Matrix metalloproteinase-12) (MMP-12) (Macrophage elastase) (ME) (hME) 2.522 14 MMP3_HUMAN Stromelysin-1 (SL-1) (EC 3.4.24.17) (Matrix metalloproteinase-3) (MMP-3) (Transin-1) 2.522 6 MMP8_HUMAN Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL) 2.52 6 NEP_HUMAN Neprilysin (EC 3.4.24.11) (Neutral endopeptidase 24.11) (Neutral endopeptidase) (NEP) (Enkephalinase) (Atriopeptidase) (Common acute lymphocytic leukemia antigen) (CALLA) (CD antigen CD10) 2.507 3 FAS_HUMAN Fatty acid synthase (EC 2.3.1.85) [Includes: [Acyl-carrier-protein] S-acetyltransferase (EC 2.3.1.38), [Acyl-carrier-protein] S-malonyltransferase (EC 2.3.1.39), 3-oxoacyl-[acyl-carrier-protein] synthase (EC 2.3.1.41), 3-oxoacyl-[acyl-carrier-protein] reductase (EC 1.1.1.100), 3-hydroxypalmitoyl-[acyl-carrier-protein] dehydratase (EC 4.2.1.61), Enoyl-[acyl-carrier-protein] reductase (EC 1.3.1.10), Oleoyl-[acyl-carrier-protein] hydrolase (EC 3.1.2.14)] 2.374 1 Q9NY47_HUMAN nil 2.374 6 CAC2D_HUMAN nil 2.366 2 MTDC_HUMAN Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial [Includes: NAD-dependent methylenetetrahydrofolate dehydrogenase (EC 1.5.1.15), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9)] 2.362 3 TPA_HUMAN Tissue-type plasminogen activator (t-plasminogen activator) (t-PA) (tPA) (EC 3.4.21.68) (Alteplase) (Reteplase) [Cleaved into: Tissue-type plasminogen activator chain A, Tissue-type plasminogen activator chain B] 2.277 1 A2MG_HUMAN Alpha-2-macroglobulin (Alpha-2-M) (C3 and PZP-like alpha-2-macroglobulin domain-containing protein 5) 2.171 1 SCN8A_HUMAN Sodium channel protein type 8 subunit alpha (Sodium channel protein type VIII subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.6) 2.167 3 FTCD_HUMAN Formimidoyltransferase-cyclodeaminase (Formiminotransferase-cyclodeaminase) (FTCD) (LCHC1) [Includes: Glutamate formimidoyltransferase (EC 2.1.2.5) (Glutamate formiminotransferase) (Glutamate formyltransferase), Formimidoyltetrahydrofolate cyclodeaminase (EC 4.3.1.4) (Formiminotetrahydrofolate cyclodeaminase)] 2.119 3 MTRR_HUMAN Methionine synthase reductase, mitochondrial (MSR) (EC 1.16.1.8) 2.119 2 NCPR_HUMAN NADPH--cytochrome P450 reductase (CPR) (P450R) (EC 1.6.2.4) 2.021 1 PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) (Protein-tyrosine phosphatase 2C) (PTP-2C) (Protein-tyrosine phosphatase 1D) (PTP-1D) (SH-PTP3) (SH-PTP2) (SHP-2) (Shp2) 1.902 3 GCST_HUMAN Aminomethyltransferase, mitochondrial (EC 2.1.2.10) (Glycine cleavage system T protein) (GCVT) 1.902 1 Q96IG6_HUMAN Aminomethyltransferase (EC 2.1.2.10) (Fragment) 1.871 1 APOA_HUMAN Apolipoprotein(a) (Apo(a)) (Lp(a)) (EC 3.4.21.-) 1.871 15 UROK_HUMAN Urokinase-type plasminogen activator (U-plasminogen activator) (uPA) (EC 3.4.21.73) [Cleaved into: Urokinase-type plasminogen activator long chain A, Urokinase-type plasminogen activator short chain A, Urokinase-type plasminogen activator chain B] 1.763 1 FTHFD_HUMAN 10-formyltetrahydrofolate dehydrogenase (10-FTHFDH) (EC 1.5.1.6) (Aldehyde dehydrogenase family 1 member L1) 1.754 1 MET_HUMAN Hepatocyte growth factor receptor (HGF receptor) (EC 2.7.10.1) (Scatter factor receptor) (SF receptor) (HGF/SF receptor) (Tyrosine-protein kinase Met) (Proto-oncogene c-Met) 1.67 3 NFKB1_HUMAN Nuclear factor NF-kappa-B p105 subunit (Nuclear factor of kappa light polypeptide gene enhancer in B-cells 1) (DNA-binding factor KBF1) (EBP-1) [Cleaved into: Nuclear factor NF-kappa-B p50 subunit] 1.644 2 MUTA_HUMAN Methylmalonyl-CoA mutase, mitochondrial (MCM) (EC 5.4.99.2) (Methylmalonyl-CoA isomerase) 1.64 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 1.639 2 PROC_HUMAN Vitamin K-dependent protein C (EC 3.4.21.69) (Autoprothrombin IIA) (Anticoagulant protein C) (Blood coagulation factor XIV) [Cleaved into: Vitamin K-dependent protein C light chain, Vitamin K-dependent protein C heavy chain, Activation peptide] 1.639 1 PROZ_HUMAN Vitamin K-dependent protein Z 1.639 2 FA9_HUMAN Coagulation factor IX (EC 3.4.21.22) (Christmas factor) (Plasma thromboplastin component) (PTC) [Cleaved into: Coagulation factor IXa light chain, Coagulation factor IXa heavy chain] 1.639 3 FA10_HUMAN Coagulation factor X (EC 3.4.21.6) (Stuart factor) (Stuart-Prower factor) [Cleaved into: Factor X light chain, Factor X heavy chain, Activated factor Xa heavy chain] 1.639 7 FA7_HUMAN Coagulation factor VII (EC 3.4.21.21) (Serum prothrombin conversion accelerator) (SPCA) (Proconvertin) (Eptacog alfa) [Cleaved into: Factor VII light chain, Factor VII heavy chain] 1.592 1 PROS_HUMAN Vitamin K-dependent protein S 1.569 4 PLMN_HUMAN Plasminogen (EC 3.4.21.7) [Cleaved into: Plasmin heavy chain A, Activation peptide, Angiostatin, Plasmin heavy chain A, short form, Plasmin light chain B] 1.569 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 1.56 8 PA24A_HUMAN Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase), Lysophospholipase (EC 3.1.1.5)] 1.544 1 APOB_HUMAN Apolipoprotein B-100 (Apo B-100) [Cleaved into: Apolipoprotein B-48 (Apo B-48)] 1.501 1 SUOX_HUMAN Sulfite oxidase, mitochondrial (EC 1.8.3.1) 1.497 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 1.497 2 ABL2_HUMAN Tyrosine-protein kinase ABL2 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 2) (Abelson-related gene protein) (Tyrosine-protein kinase ARG) 1.472 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 1.461 1 FMT_HUMAN Methionyl-tRNA formyltransferase, mitochondrial (MtFMT) (EC 2.1.2.9) 1.427 14 SC10A_HUMAN nil 1.427 27 SCN5A_HUMAN Sodium channel protein type 5 subunit alpha (Sodium channel protein type V subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.5) (Sodium channel protein cardiac muscle subunit alpha) (HH1) 1.427 2 SCN9A_HUMAN Sodium channel protein type 9 subunit alpha (Sodium channel protein type IX subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.7) (Neuroendocrine sodium channel) (hNE-Na) (Peripheral sodium channel 1) (PN1) 1.427 6 SCN1A_HUMAN Sodium channel protein type 1 subunit alpha (Sodium channel protein type I subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.1) (Sodium channel protein brain I subunit alpha) 1.427 1 SCN3A_HUMAN Sodium channel protein type 3 subunit alpha (Sodium channel protein type III subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.3) (Sodium channel protein brain III subunit alpha) (Voltage-gated sodium channel subtype III) 1.427 1 SCN2A_HUMAN Sodium channel protein type 2 subunit alpha (Sodium channel protein type II subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.2) (Sodium channel protein brain II subunit alpha) (HBSC II) 1.427 1 SCN4A_HUMAN Sodium channel protein type 4 subunit alpha (Sodium channel protein type IV subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.4) (Sodium channel protein skeletal muscle subunit alpha) (SkM1) 1.307 1 DNL3_HUMAN nil 1.231 1 TNR1A_HUMAN Tumor necrosis factor receptor superfamily member 1A (Tumor necrosis factor receptor 1) (TNF-R1) (Tumor necrosis factor receptor type I) (TNF-RI) (TNFR-I) (p60) (p55) (CD antigen CD120a) [Cleaved into: Tumor necrosis factor receptor superfamily member 1A, membrane form, Tumor necrosis factor-binding protein 1 (TBPI)] 1.209 1 HDAC6_HUMAN Histone deacetylase 6 (HD6) (EC 3.5.1.98) 1.193 1 HMOX2_HUMAN Heme oxygenase 2 (HO-2) (EC 1.14.99.3) 1.193 6 HMOX1_HUMAN Heme oxygenase 1 (HO-1) (EC 1.14.99.3) 1.185 1 STAT1_HUMAN Signal transducer and activator of transcription 1-alpha/beta (Transcription factor ISGF-3 components p91/p84) 1.185 1 STA5B_HUMAN Signal transducer and activator of transcription 5B 1.178 1 XDH_HUMAN Xanthine dehydrogenase/oxidase [Includes: Xanthine dehydrogenase (XD) (EC 1.17.1.4), Xanthine oxidase (XO) (EC 1.17.3.2) (Xanthine oxidoreductase)] #### component 8: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.191 6 SUB479 S-C=N-[#1] 0.149 10 SUB469 O=S-C-N 0.141 30 SUB474 S-C:N:C 0.129 38 SUB476 S-C=N-C 0.117 57 SUB490 N-C-S-C 0.115 23 SUB498 O-C:C:N 0.112 13 SUB588 N-C:C-O-[#1] 0.092 14 SUB437 C(-C)(-H)(=O) 0.088 65 SUB364 C(~F)(~F) 0.085 663 SUB620 O-C-C=C-C 0.082 612 SUB656 O-C-C-C:C 0.082 1 SUB137 >= 2 any ring size 4 0.082 1 SUB140 >= 2 saturated or aromatic heteroatom-containing ring size 4 0.081 51 SUB462 O-C-C=N 0.079 1 SUB330 C(~Br)(~H) 0.077 673 SUB642 O-C-C-C=C 0.076 574 SUB441 C(-C)(-O)(=O) 0.075 686 SUB574 O-C-C=C 0.074 67 SUB626 O=C-C:C-O 0.073 607 SUB453 C(-O)(=O) 0.07 43 SUB544 O-C:C-N 0.07 484 SUB499 O-C=C-C 0.069 296 SUB578 C:C-N-C:C 0.068 579 SUB575 O-C-C:C-C 0.068 591 SUB549 O-C-C:C 0.067 455 SUB607 O-C:C-C-C 0.066 463 SUB542 O-C:C-C 0.066 53 SUB722 Oc1ccc(N)cc1 0.066 465 SUB382 C(~O)(:C) 0.066 452 SUB652 O-C:C:C-C 0.065 61 SUB785 OC1CCC(N)CC1 0.064 20 SUB26 >= 4 F 0.063 411 SUB598 O=C-C-C:C 0.062 30 SUB449 C(-H)(=O) 0.061 3 SUB49 >= 4 I 0.06 448 SUB383 C(~O)(:C)(:C) 0.059 37 SUB834 NC1C(N)CCCC1 0.059 10 SUB48 >= 2 I 0.059 37 SUB771 Nc1c(N)cccc1 0.059 459 SUB397 N(~C)(:C) 0.059 97 SUB25 >= 2 F 0.058 230 SUB373 C(~H)(:C)(:N) 0.057 119 SUB401 N(~H)(:C)(:C) 0.057 386 SUB358 C(~C)(:C)(:N) 0.056 461 SUB388 C(:C)(:N) 0.056 539 SUB257 >= 1 hetero-aromatic ring 0.055 178 SUB591 C-C:C-O-[#1] 0.055 241 SUB436 C(-C)(-H)(=N) 0.055 430 SUB483 C:N-C:C 0.055 208 SUB369 C(~H)(~S) 0.055 443 SUB404 N(:C)(:C) 0.054 478 SUB359 C(~C)(:N) 0.054 130 SUB528 C:C:N-[#1] 0.054 429 SUB507 C-C:N:C 0.054 429 SUB473 C:N:C-C 0.053 67 SUB653 O-C:C:C-N 0.053 132 SUB400 N(~H)(:C) 0.052 17 SUB351 C(~C)(~I) 0.052 17 SUB299 C-I 0.051 3 SUB66 >= 1 As 0.051 417 SUB595 C-O-C-C=C 0.051 403 SUB540 N=C-C-[#1] 0.051 24 SUB475 S:C:C:N 0.051 324 SUB624 O=C-C:C-C 0.051 417 SUB667 C=C-C-O-C 0.051 79 SUB489 N-C=N-[#1] 0.049 206 SUB413 S(~C)(~C) 0.049 203 SUB508 C-C-S-C 0.048 185 SUB350 C(~C)(~H)(~S) 0.047 20 SUB47 >= 1 I 0.047 14 SUB707 O=C-C-C-C-C(=O)-C 0.047 357 SUB522 C:N-C-[#1] 0.047 359 SUB494 O=C-C:C 0.047 3 SUB52 >= 1 Al 0.046 190 SUB587 C-S-C-C-C 0.045 386 SUB531 N:C-C:C 0.044 474 SUB672 O=C-C=C-C 0.044 1 SUB824 CC1C(Br)CCCC1 0.044 1 SUB761 Cc1c(Br)cccc1 0.044 17 SUB133 >= 1 saturated or aromatic heteroatom-containing ring size 4 0.043 21 SUB344 C(~C)(~Cl)(~H) 0.043 433 SUB432 C(-C)(-C)(=N) 0.043 320 SUB492 C-N:C-[#1] 0.043 189 SUB262 >= 4 aromatic rings 0.042 125 SUB261 >= 3 hetero-aromatic rings 0.042 335 SUB374 C(~H)(:N) 0.042 43 SUB509 S=C-N-C 0.042 441 SUB524 N:C:C-C 0.039 47 SUB743 Oc1cc(N)ccc1 0.039 420 SUB543 O-C:C-[#1] 0.038 6 SUB755 Brc1cc(Br)ccc1 0.038 6 SUB818 BrC1CC(Br)CCC1 0.038 30 SUB328 C(~Br)(~C) 0.038 693 SUB381 C(~O)(~O) 0.037 21 SUB816 ClC1CC(Cl)CCC1 0.037 369 SUB668 C=C-C-O-[#1] 0.037 3 SUB787 OC1CCC(Br)CC1 0.037 31 SUB298 C-Br 0.037 2 SUB51 >= 1 Mg 0.037 3 SUB724 Oc1ccc(Br)cc1 # positive weight on protein domain 0.33 4 PF03098 Animal haem peroxidase 0.29 1 PF00576 HIUase/Transthyretin family 0.236 4 PF00689 Cation transporting ATPase, C-terminus 0.236 4 PF00690 Cation transporter/ATPase, N-terminus 0.224 6 PF00702 haloacid dehalogenase-like hydrolase 0.22 2 PF00273 Serum albumin family 0.209 5 PF00122 E1-E2 ATPase 0.181 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.123 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.123 12 PF03953 Tubulin C-terminal domain 0.122 3 PF00102 Protein-tyrosine phosphatase 0.11 19 PF00155 Aminotransferase class I and II 0.106 11 PF00266 Aminotransferase class-V 0.105 16 PF00282 Pyridoxal-dependent decarboxylase conserved domain 0.088 1 PF02823 ATP synthase, Delta/Epsilon chain, beta-sandwich domain 0.082 1 PF00146 NADH dehydrogenase 0.08 6 PF00202 Aminotransferase class-III 0.079 43 PF00069 Protein kinase domain 0.075 5 PF00291 Pyridoxal-phosphate dependent enzyme 0.072 26 PF00105 Zinc finger, C4 type (two domains), 0.07 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.068 2 PF01063 Aminotransferase class IV 0.066 8 PF00464 Serine hydroxymethyltransferase 0.059 5 PF00571 CBS domain 0.056 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.054 2 PF11825 Protein of unknown function (DUF3345), 0.053 1 PF02159 Oestrogen receptor 0.048 2 PF07884 Vitamin K epoxide reductase family 0.048 5 PF00343 Carbohydrate phosphorylase 0.047 1 PF00294 pfkB family carbohydrate kinase 0.046 2 PF02784 Pyridoxal-dependent decarboxylase, pyridoxal binding domain 0.046 2 PF00278 Pyridoxal-dependent decarboxylase, C-terminal sheet domain 0.045 1 PF00186 Dihydrofolate reductase 0.045 2 PF02214 K+ channel tetramerisation domain 0.043 1 PF12179 I-kappa-kinase-beta NEMO binding domain 0.041 1 PF00287 Sodium / potassium ATPase beta chain 0.04 3 PF00156 Phosphoribosyl transferase domain 0.036 1 PF02984 Cyclin, C-terminal domain 0.036 1 PF12126 Protein of unknown function (DUF3583), 0.036 1 PF00134 Cyclin, N-terminal domain 0.036 1 PF07970 Endoplasmic reticulum vesicle transporter 0.033 1 PF03957 Jun-like transcription factor 0.032 1 PF07706 Aminotransferase ubiquitination site 0.032 1 PF00489 Interleukin-6/G-CSF/MGF family 0.032 1 PF03530 Calcium-activated SK potassium channel 0.032 1 PF02888 Calmodulin binding domain 0.031 1 PF02347 Glycine cleavage system P-protein 0.031 1 PF01212 Beta-eliminating lyase 0.031 4 PF00962 Adenosine/AMP deaminase 0.03 2 PF08674 Acetylcholinesterase tetramerisation domain 0.03 1 PF01053 Cys/Met metabolism PLP-dependent enzyme 0.03 2 PF00405 Transferrin 0.027 1 PF05889 Soluble liver antigen/liver pancreas antigen (SLA/LP autoantigen), 0.027 1 PF03476 MOSC N-terminal beta barrel domain 0.027 1 PF03473 MOSC domain 0.026 1 PF12497 Estrogen receptor beta 0.026 1 PF10397 Adenylosuccinate lyase C-terminus 0.025 1 PF10590 Pyridoxine 5"-phosphate oxidase C-terminal dimerisation region 0.025 1 PF01202 Shikimate kinase 0.025 1 PF01243 Pyridoxamine 5"-phosphate oxidase 0.024 2 PF02525 Flavodoxin-like fold 0.024 4 PF00042 Globin 0.023 1 PF10413 Amino terminal of the G-protein receptor rhodopsin 0.023 2 PF01770 Reduced folate carrier 0.023 1 PF01168 Alanine racemase, N-terminal domain 0.023 1 PF00631 GGL domain 0.023 14 PF00061 Lipocalin / cytosolic fatty-acid binding protein family 0.022 4 PF07885 Ion channel 0.022 1 PF00958 GMP synthase C terminal domain 0.021 1 PF00581 Rhodanese-like domain 0.021 2 PF00989 PAS fold 0.021 1 PF06617 M-phase inducer phosphatase 0.021 3 PF00459 Inositol monophosphatase family 0.02 5 PF03765 CRAL/TRIO, N-terminus 0.02 2 PF00305 Lipoxygenase 0.02 2 PF00068 Phospholipase A2 0.02 5 PF00650 CRAL/TRIO domain 0.02 9 PF10613 Ligated ion channel L-glutamate- and glycine-binding site 0.02 1 PF01208 Uroporphyrinogen decarboxylase (URO-D), 0.019 1 PF06628 Catalase-related immune-responsive 0.019 1 PF00199 Catalase 0.019 1 PF02971 Formiminotransferase domain 0.019 1 PF01596 O-methyltransferase 0.019 1 PF04961 Formiminotransferase-cyclodeaminase 0.019 1 PF07837 Formiminotransferase domain, N-terminal subdomain 0.018 1 PF08534 Redoxin 0.018 2 PF00854 POT family 0.017 4 PF01477 PLAT/LH2 domain 0.017 1 PF02423 Ornithine cyclodeaminase/mu-crystallin family 0.016 2 PF01048 Phosphorylase superfamily 0.016 4 PF00579 tRNA synthetases class I (W and Y), 0.016 6 PF00858 Amiloride-sensitive sodium channel 0.016 2 PF03522 K-Cl Co-transporter type 1 (KCC1), 0.015 2 PF00206 Lyase 0.015 3 PF00027 Cyclic nucleotide-binding domain 0.015 6 PF01023 S-100/ICaBP type calcium binding domain 0.015 1 PF04263 Thiamin pyrophosphokinase, catalytic domain 0.015 4 PF00173 Cytochrome b5-like Heme/Steroid binding domain 0.014 1 PF00348 Polyprenyl synthetase 0.014 1 PF01588 Putative tRNA binding domain # high scoring drugs 22.719 1 11852 2,3,4,5,6-pentabromophenol 19.675 3 4679 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole 17.645 3 4594 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole 17.047 1 3883 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfinyl]-1H-benzimidazole 15.953 2 5029 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfinyl]-1H-benzimidazole 14.785 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 14.123 11 518740 2,4,5-trioxa-1,3-diarsabicyclo[1.1.1]pentane 12.083 1 3295 6-ethoxy-1,3-benzothiazole-2-sulfonamide 12.072 1 1483 2,4,6-tribromophenol 11.947 2 5070 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine 10.608 77 1051 (4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl dihydrogen phosphate 10.445 2 1050 3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carbaldehyde 9.868 1 447960 4-[[4-[4-methyl-2-(methylamino)thiazol-5-yl]pyrimidin-2-yl]amino]phenol 9.651 1 448660 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N,N-dimethyl-benzofuran-6-sulfonamide 9.605 1 65552 2-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]acetic acid 9.602 1 447959 3-[[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]amino]phenol 9.013 14 3562 2-bromo-2-chloro-1,1,1-trifluoro-ethane 8.862 1 448661 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-(4-sulfamoylphenyl)benzofuran-6-sulfonamide 8.64 1 8631 2-hydroxy-3,5-diiodo-benzoic acid 8.426 4 3278 2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid 8.242 1 448014 1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea 8.053 1 5803 2-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]acetic acid 7.693 6 1054 4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol 7.613 12 6440032 (3S,9Z,14S,15S,16R)-3,15-dihydroxy-2,2,10,14,16-pentamethyl-7-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-6-oxacyclohexadec-9-ene-1,5-dione 7.518 1 448025 [[4-[(E,2R)-2-(1,3-benzothiazol-2-yl)-2-(benzotriazol-1-yl)-5-phenyl-pent-4-enyl]phenyl]-difluoro-methyl]phosphonic acid 7.318 1 4614 3-(4,5-diphenyloxazol-2-yl)propanoic acid 7.231 2 1053 [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridyl]methyl dihydrogen phosphate 7.199 1 5326879 [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone 7.19 3 11840960 (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]hexanoic acid 7.174 12 448013 (1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione 7.087 1 446800 (3S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]-3-methyl-pentanoic acid 7.071 12 2265 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine 6.898 6 5819 (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid 6.855 1 445967 4-(cyclohexylmethoxy)-1H-imidazo[4,5-c]pyridin-6-amine 6.791 1 3022 dibenzofuran-4,6-dicarboxylic acid 6.679 2 5161 2-(2-hydroxybenzoyl)oxybenzoic acid 6.672 1 447958 4-(2,4-dimethylthiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine 6.662 1 447961 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]thiazol-2-amine 6.588 1 4991 (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate 6.542 2 2244 2-acetoxybenzoic acid 6.538 1 9547884 N'-[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]-N-hydroxy-formamidine 6.508 1 447956 4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-amine 6.5 1 5287492 N-[2,2-difluoro-2-[(2R)-2-piperidyl]ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]oxazolo[4,5-c]pyridin-4-amine 6.47 1 6436135 4-[3-[(E)-2-(4-cyclobutylthiazol-2-yl)vinyl]anilino]-2,2-diethyl-4-oxo-butanoic acid 6.387 1 447994 5-[2-fluoro-5-[(E)-3-(3-hydroxy-2-methoxycarbonyl-phenoxy)prop-1-enyl]phenyl]isoxazole-3-carboxylic acid 6.357 3 338 2-hydroxybenzoic acid 6.284 1 6915944 (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 6.267 1 5282241 (6R,7R)-7-[[(Z)-2-(2-aminothiazol-4-yl)-5-hydroxy-5-oxo-pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate 6.266 2 16682734 3,5-dioxa-4l^{2}-bismabicyclo[4.4.0]deca-1(10),6,8-trien-2-one hydrate 6.254 1 90334 3-benzyloxypyridin-2-amine 6.238 1 5139 2-ethylisothiourea 6.213 0 97032 2,6-dichloro-4-(3,5-dichloro-4-hydroxy-phenyl)phenol 6.207 1 3325 3-[(2-guanidinothiazol-4-yl)methylsulfanyl]-N'-sulfamoyl-propanamidine 6.081 3 1130 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol 6.075 3 5359268 aluminum 6.031 0 24485 diiodomercury 6.024 1 888 magnesium(2+) 5.96 4 3059 5-(2,4-difluorophenyl)-2-hydroxy-benzoic acid 5.948 2 4075 5-amino-2-hydroxy-benzoic acid 5.936 6 24083 magnesium sulfate 5.862 8 3226 2-chloro-1-(difluoromethoxy)-1,1,2-trifluoro-ethane 5.791 1 5289514 4-(4-fluorophenyl)-5-(3-isopropyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxazole 5.763 1 4369477 2-(3,5-dichloro-4-hydroxyperoxy-anilino)benzoic acid 5.677 3 5734 1,2-benzoxazol-3-ylmethanesulfonamide 5.656 1 60921 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-imidazole-4-carboxamide 5.655 1 3739 3-[[6-(3-carboxy-2,4,6-triiodo-anilino)-6-oxo-hexanoyl]amino]-2,4,6-triiodo-benzoic acid 5.53 1 1649 3-bromo-7-nitro-2H-indazole 5.519 1 4829 5-[[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]methyl]thiazolidine-2,4-dione 5.509 1 60879 4-[[2-butyl-5-[3-hydroxy-3-oxo-2-(2-thienylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid 5.477 1 7245 2-chlorophenol 5.464 1 4845 6-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)pyridin-3-ol 5.449 1 323 chromen-2-one 5.447 1 4908 N4-(6-methoxy-8-quinolyl)pentane-1,4-diamine 5.412 1 54477 3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxy-benzamide 5.346 6 5920 (2S)-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid 5.332 7 3763 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane 5.312 1 1372 2-(1-benzyl-5-methoxy-2-methyl-indol-3-yl)acetic acid 5.31 0 980 4-nitrophenol 5.308 2 208908 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine 5.307 4 5289419 (3Z)-3-(1H-imidazol-5-ylmethylene)-5-methoxy-indolin-2-one 5.304 2 53001 4-(2-imidazol-1-ylethoxy)benzoic acid 5.239 1 4564 6-(cyclohexylmethoxy)-7H-purin-2-amine 5.226 1 5287509 2-[3,5-dibromo-4-[4-hydroxy-3-[hydroxy-(phenethylamino)methyl]phenoxy]phenyl]ethane-1,1-diol 5.223 8 4116 2,2-dichloro-1,1-difluoro-1-methoxy-ethane 5.2 5 28486 lithium(1+) 5.163 1 5281106 (3E)-3-[hydroxy-[(5-methylthiazol-2-yl)amino]methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 5.157 1 445940 1-[(2-amino-7H-purin-6-yl)oxy]-3-methyl-butan-2-one 5.131 1 3033637 (E)-N1-[2-[[2-(dimethylaminomethyl)thiazol-4-yl]methylsulfanyl]ethyl]-N1'-methyl-2-nitro-ethene-1,1-diamine 5.126 1 4369491 9-hydroxy-4-phenyl-6H-pyrrolo[3,4-c]carbazole-1,3-dione 5.123 2 3715 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid 5.096 3 2157 (2-butylbenzofuran-3-yl)-[4-(2-diethylaminoethyloxy)-3,5-diiodo-phenyl]methanone 5.061 5 896 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide 5.058 1 1003 dihydrogen phosphate 5.032 3 653 2-hydroxy-3-[(2-hydroxy-4-oxo-chromen-3-yl)methyl]chromen-4-one 5.013 1 6102812 2-[5-[3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propoxy]indol-1-yl]acetic acid 5.002 4 25419 [dichloro(phosphono)methyl]phosphonic acid 4.967 5 284 formic acid 4.962 1 447327 2-[4-(4-hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]acetic acid 4.948 1 4995 [hydroxy(oxido)phosphoryl] hydrogen phosphate 4.924 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone # high scoring proteins 22.864 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 15.995 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 15.995 19 AT1A1_HUMAN Sodium/potassium-transporting ATPase subunit alpha-1 (Na(+)/K(+) ATPase alpha-1 subunit) (EC 3.6.3.9) (Sodium pump subunit alpha-1) 15.995 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 11.039 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 6.284 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 6.284 35 PGH1_HUMAN Prostaglandin G/H synthase 1 (EC 1.14.99.1) (Cyclooxygenase-1) (COX-1) (Prostaglandin-endoperoxide synthase 1) (Prostaglandin H2 synthase 1) (PGH synthase 1) (PGHS-1) (PHS 1) 6.284 42 PGH2_HUMAN Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (Prostaglandin-endoperoxide synthase 2) (Prostaglandin H2 synthase 2) (PGH synthase 2) (PGHS-2) (PHS II) 6.081 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 6.003 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 5.924 59 ALBU_HUMAN Serum albumin 3.58 2 HYES_HUMAN Epoxide hydrolase 2 (EC 3.3.2.10) (Soluble epoxide hydrolase) (SEH) (Epoxide hydratase) (Cytosolic epoxide hydrolase) (CEH) 3.563 1 AT8A1_HUMAN Probable phospholipid-transporting ATPase IA (EC 3.6.3.1) (Chromaffin granule ATPase II) (ATPase class I type 8A member 1) 3.492 3 PLPP_HUMAN Pyridoxal phosphate phosphatase (PLP phosphatase) (EC 3.1.3.74) 3.364 6 ATPD_HUMAN ATP synthase subunit delta, mitochondrial (F-ATPase delta subunit) 3.265 1 MOCOS_HUMAN Molybdenum cofactor sulfurase (MoCo sulfurase) (MOS) (EC 4.4.-.-) (HMCS) 3.145 7 NU1M_HUMAN NADH-ubiquinone oxidoreductase chain 1 (EC 1.6.5.3) (NADH dehydrogenase subunit 1) 3.066 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 2.838 3 KCNN4_HUMAN Intermediate conductance calcium-activated potassium channel protein 4 (SKCa 4) (SKCa4) (SK4) (KCa3.1) (KCa4) (IKCa1) (IK1) (Putative Gardos channel) 2.75 1 CCND1_HUMAN G1/S-specific cyclin-D1 (PRAD1 oncogene) (B-cell lymphoma 1 protein) (BCL-1) (BCL-1 oncogene) 2.738 1 PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) (Protein-tyrosine phosphatase 2C) (PTP-2C) (Protein-tyrosine phosphatase 1D) (PTP-1D) (SH-PTP3) (SH-PTP2) (SHP-2) (Shp2) 2.711 6 TBB1_HUMAN Tubulin beta-1 chain 2.711 6 TBB2_HUMAN nil 2.711 2 TBA1_HUMAN nil 2.711 2 TBA8_HUMAN Tubulin alpha-8 chain (Alpha-tubulin 8) (Tubulin alpha chain-like 2) 2.711 2 TBAK_HUMAN nil 2.711 2 TBA2_HUMAN nil 2.711 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 2.711 2 TBA6_HUMAN nil 2.711 2 TBB4_HUMAN Tubulin beta-4 chain (Tubulin 5 beta) 2.711 2 TBB4Q_HUMAN Putative tubulin beta-4q chain 2.711 2 TBA3_HUMAN nil 2.711 2 TBB3_HUMAN Tubulin beta-3 chain (Tubulin beta-III) (Tubulin beta-4 chain) 2.688 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 2.544 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 2.518 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 2.518 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 2.47 3 DCOR_HUMAN Ornithine decarboxylase (ODC) (EC 4.1.1.17) 2.47 2 ADC_HUMAN Arginine decarboxylase (ARGDC) (ADC) (EC 4.1.1.19) (Ornithine decarboxylase-like protein) (ODC-paralogue) (ODC-p) 2.332 2 GCSP_HUMAN Glycine dehydrogenase [decarboxylating], mitochondrial (EC 1.4.4.2) (Glycine decarboxylase) (Glycine cleavage system P protein) 2.292 6 CBS_HUMAN Cystathionine beta-synthase (EC 4.2.1.22) (Serine sulfhydrase) (Beta-thionase) 2.244 2 THNSL_HUMAN nil 2.186 4 ATTY_HUMAN Tyrosine aminotransferase (TAT) (EC 2.6.1.5) (L-tyrosine:2-oxoglutarate aminotransferase) 2.162 3 FTCD_HUMAN Formimidoyltransferase-cyclodeaminase (Formiminotransferase-cyclodeaminase) (FTCD) (LCHC1) [Includes: Glutamate formimidoyltransferase (EC 2.1.2.5) (Glutamate formiminotransferase) (Glutamate formyltransferase), Formimidoyltetrahydrofolate cyclodeaminase (EC 4.3.1.4) (Formiminotetrahydrofolate cyclodeaminase)] 2.097 2 IKKB_HUMAN Inhibitor of nuclear factor kappa-B kinase subunit beta (I-kappa-B-kinase beta) (IkBKB) (IKK-beta) (IKK-B) (EC 2.7.11.10) (I-kappa-B kinase 2) (IKK2) (Nuclear factor NF-kappa-B inhibitor kinase beta) (NFKBIKB) 2.087 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 2.087 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 2.066 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 1.894 3 PNPO_HUMAN Pyridoxine-5'-phosphate oxidase (EC 1.4.3.5) (Pyridoxamine-phosphate oxidase) 1.849 6 BCAT1_HUMAN Branched-chain-amino-acid aminotransferase, cytosolic (BCAT(c)) (EC 2.6.1.42) (Protein ECA39) 1.849 8 BCAT2_HUMAN Branched-chain-amino-acid aminotransferase, mitochondrial (BCAT(m)) (EC 2.6.1.42) (Placental protein 18) (PP18) 1.785 2 PDXK_HUMAN Pyridoxal kinase (EC 2.7.1.35) (Pyridoxine kinase) 1.729 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 1.575 3 MPIP2_HUMAN M-phase inducer phosphatase 2 (EC 3.1.3.48) (Dual specificity phosphatase Cdc25B) 1.566 1 ATP4B_HUMAN Potassium-transporting ATPase subunit beta (Proton pump beta chain) (Gastric H(+)/K(+) ATPase subunit beta) 1.467 3 CATA_HUMAN Catalase (EC 1.11.1.6) 1.454 3 JUN_HUMAN Transcription factor AP-1 (Activator protein 1) (AP1) (Proto-oncogene c-Jun) (V-jun avian sarcoma virus 17 oncogene homolog) (p39) 1.405 2 PUR8_HUMAN Adenylosuccinate lyase (ASL) (EC 4.3.2.2) (Adenylosuccinase) (ASase) 1.382 1 ERGI2_HUMAN Endoplasmic reticulum-Golgi intermediate compartment protein 2 1.359 1 GEPH_HUMAN Gephyrin [Includes: Molybdopterin adenylyltransferase (MPT adenylyltransferase) (EC 2.7.7.n5) (Domain G), Molybdopterin molybdenumtransferase (MPT Mo-transferase) (EC 2.-.-.-) (Domain E)] 1.313 2 VKORL_HUMAN Vitamin K epoxide reductase complex subunit 1-like protein 1 (VKORC1-like protein 1) 1.313 6 VKOR1_HUMAN Vitamin K epoxide reductase complex subunit 1 (EC 1.1.4.1) (Vitamin K1 2,3-epoxide reductase subunit 1) 1.295 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 1.282 2 SDHL_HUMAN L-serine dehydratase/L-threonine deaminase (EC 4.3.1.17) (L-serine deaminase) (SDH) (L-threonine dehydratase) (TDH) (EC 4.3.1.19) 1.282 1 SDSL_HUMAN Serine dehydratase-like (Serine dehydratase 2) (SDH 2) (EC 4.3.1.17) (L-serine deaminase) (L-threonine dehydratase) (TDH) (EC 4.3.1.19) (L-serine dehydratase/L-threonine deaminase) 1.282 2 SRR_HUMAN Serine racemase (EC 5.1.1.18) 1.272 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 1.261 2 AT2L2_HUMAN Alanine--glyoxylate aminotransferase 2-like 2 (EC 2.6.1.-) 1.261 4 OAT_HUMAN Ornithine aminotransferase, mitochondrial (EC 2.6.1.13) (Ornithine--oxo-acid aminotransferase) [Cleaved into: Ornithine aminotransferase, hepatic form, Ornithine aminotransferase, renal form] 1.261 1 Q6IAV9_HUMAN nil 1.261 4 AGT2_HUMAN Alanine--glyoxylate aminotransferase 2, mitochondrial (AGT 2) (EC 2.6.1.44) ((R)-3-amino-2-methylpropionate--pyruvate transaminase) (EC 2.6.1.40) (Beta-alanine-pyruvate aminotransferase) (Beta-ALAAT II) (D-AIBAT) 1.261 9 GABT_HUMAN 4-aminobutyrate aminotransferase, mitochondrial (EC 2.6.1.19) (Gamma-amino-N-butyrate transaminase) (GABA transaminase) (GABA-T) (GABA aminotransferase) (GABA-AT) (L-AIBAT) ((S)-3-amino-2-methylpropionate transaminase) (EC 2.6.1.22) 1.261 1 Q59HE2_HUMAN Ornithine aminotransferase variant (Fragment) 1.248 1 CSKP_HUMAN Peripheral plasma membrane protein CASK (hCASK) (EC 2.7.11.1) (Calcium/calmodulin-dependent serine protein kinase) (Protein lin-2 homolog) 1.236 3 SERC_HUMAN Phosphoserine aminotransferase (EC 2.6.1.52) (Phosphohydroxythreonine aminotransferase) (PSAT) 1.236 1 Q9UJX1_HUMAN Alanine-glyoxylate aminotransferase homolog 1.236 1 Q7L670_HUMAN nil 1.236 1 Q5T7G6_HUMAN nil 1.236 2 KYNU_HUMAN Kynureninase (EC 3.7.1.3) (L-kynurenine hydrolase) 1.236 1 Q9NZR7_HUMAN nil 1.236 1 Q9BXA1_HUMAN Hepatic peroxysomal alanine:glyoxylate aminotransferase (Fragment) 1.236 3 NFS1_HUMAN Cysteine desulfurase, mitochondrial (EC 2.8.1.7) 1.236 6 SPYA_HUMAN Serine--pyruvate aminotransferase (SPT) (EC 2.6.1.51) (Alanine--glyoxylate aminotransferase) (AGT) (EC 2.6.1.44) 1.236 1 Q59FK2_HUMAN Selenocysteine lyase variant (Fragment) 1.229 3 IL6_HUMAN Interleukin-6 (IL-6) (B-cell stimulatory factor 2) (BSF-2) (Interferon beta-2) (IFN-beta-2) (Hybridoma growth factor) (CTL differentiation factor) (CDF) 1.218 1 Q96S41_HUMAN nil 1.19 1 CLCN2_HUMAN Chloride channel protein 2 (ClC-2) 1.19 1 CLCKA_HUMAN Chloride channel protein ClC-Ka (Chloride channel Ka) (ClC-K1) 1.159 5 KCNA1_HUMAN Potassium voltage-gated channel subfamily A member 1 (Voltage-gated potassium channel subunit Kv1.1) (Voltage-gated K(+) channel HuKI) (Voltage-gated potassium channel HBK1) 1.157 2 CGL_HUMAN Cystathionine gamma-lyase (EC 4.4.1.1) (Gamma-cystathionase) 1.132 1 KCNC4_HUMAN Potassium voltage-gated channel subfamily C member 4 (Voltage-gated potassium channel subunit Kv3.4) (KSHIIIC) 1.123 1 Q9NY47_HUMAN nil 1.123 6 CAC2D_HUMAN nil 1.092 4 PUR1_HUMAN Amidophosphoribosyltransferase (ATase) (EC 2.4.2.14) (Glutamine phosphoribosylpyrophosphate amidotransferase) (GPAT) 1.077 3 GMPR1_HUMAN GMP reductase 1 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 1) (Guanosine monophosphate reductase 1) 1.077 2 GMPR2_HUMAN GMP reductase 2 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 2) (Guanosine monophosphate reductase 2) 1.069 1 STF1_HUMAN Steroidogenic factor 1 (STF-1) (SF-1) (Nuclear receptor subfamily 5 group A member 1) (Adrenal 4-binding protein) (Steroid hormone receptor Ad4BP) (Fushi tarazu factor homolog 1) 1.069 6 PXR_HUMAN nil 1.069 7 RARB_HUMAN Retinoic acid receptor beta (RAR-beta) (Nuclear receptor subfamily 1 group B member 2) (RAR-epsilon) (HBV-activated protein) 1.069 7 RARA_HUMAN Retinoic acid receptor alpha (RAR-alpha) (Nuclear receptor subfamily 1 group B member 1) #### component 9: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.2 30 SUB474 S-C:N:C 0.186 14 SUB707 O=C-C-C-C-C(=O)-C 0.183 38 SUB476 S-C=N-C 0.169 6 SUB479 S-C=N-[#1] 0.146 57 SUB490 N-C-S-C 0.141 24 SUB475 S:C:C:N 0.121 10 SUB469 O=S-C-N 0.115 197 SUB694 O=C-C-C-C-C-O 0.113 322 SUB4 >= 32 H 0.107 66 SUB534 S-C:C-N 0.099 185 SUB350 C(~C)(~H)(~S) 0.099 13 SUB119 >= 1 saturated or aromatic heteroatom-containing ring size 3 0.098 43 SUB509 S=C-N-C 0.095 249 SUB702 O-C-C-C-C-C(O)-C 0.095 96 SUB695 O=C-C-C-C-C=O 0.092 208 SUB369 C(~H)(~S) 0.092 190 SUB587 C-S-C-C-C 0.09 203 SUB508 C-C-S-C 0.087 37 SUB771 Nc1c(N)cccc1 0.087 37 SUB834 NC1C(N)CCCC1 0.085 206 SUB413 S(~C)(~C) 0.078 486 SUB336 C(~C)(~C)(~C)(~H) 0.075 366 SUB354 C(~C)(~S) 0.074 527 SUB572 [#1]-C-O-[#1] 0.072 403 SUB540 N=C-C-[#1] 0.071 567 SUB340 C(~C)(~C)(~H)(~O) 0.071 119 SUB401 N(~H)(:C)(:C) 0.071 584 SUB339 C(~C)(~C)(~H)(~N) 0.071 79 SUB489 N-C=N-[#1] 0.07 117 SUB706 O=C-C-C-C-C(O)-C 0.07 192 SUB463 O-C-C=O 0.07 192 SUB538 O=C-C-O 0.069 387 SUB294 C-S 0.068 90 SUB606 O=C-C-O-C 0.068 130 SUB528 C:C:N-[#1] 0.067 132 SUB400 N(~H)(:C) 0.067 418 SUB34 >= 1 S 0.067 127 SUB564 O-C-O-C 0.067 127 SUB662 O-C-O-C-C 0.066 160 SUB338 C(~C)(~C)(~C)(~O) 0.066 959 SUB367 C(~H)(~O) 0.065 131 SUB14 >= 32 C 0.065 1085 SUB657 C-C-N-C-C 0.065 70 SUB481 C:S:C-C 0.064 860 SUB347 C(~C)(~H)(~O) 0.062 80 SUB348 C(~C)(~H)(~O)(~O) 0.061 147 SUB659 C-C-S-C-C 0.061 575 SUB547 N-C:C-[#1] 0.06 212 SUB643 O-C-C-C=O 0.06 212 SUB582 O=C-C-C-O 0.059 1024 SUB13 >= 16 C 0.058 830 SUB644 [#1]-C-C-N-[#1] 0.058 78 SUB611 C-O-C-O-C 0.058 67 SUB653 O-C:C:C-N 0.058 120 SUB501 C-S-C:C 0.058 1154 SUB341 C(~C)(~C)(~N) 0.057 1 SUB137 >= 2 any ring size 4 0.057 242 SUB335 C(~C)(~C)(~C)(~C) 0.057 1 SUB140 >= 2 saturated or aromatic heteroatom-containing ring size 4 0.056 37 SUB196 >= 3 saturated or aromatic heteroatom-containing ring size 6 0.056 411 SUB640 O-C-C-C-O 0.056 813 SUB21 >= 4 O 0.055 86 SUB422 C=S 0.055 1488 SUB680 C-C-C-C-C-C 0.055 235 SUB712 C-C(C)(C)-C-C 0.055 765 SUB393 N(~C)(~C)(~H) 0.055 446 SUB647 O=C-N-C-[#1] 0.054 31 SUB160 >= 3 saturated or aromatic nitrogen-containing ring size 5 0.054 53 SUB806 OC1CC(N)CCC1 0.054 47 SUB743 Oc1cc(N)ccc1 0.053 89 SUB368 C(~H)(~O)(~O) 0.053 46 SUB231 >= 1 saturated or aromatic heteroatom-containing ring size 8 0.052 1331 SUB391 N(~C)(~C) 0.052 563 SUB646 O=C-N-C-C 0.051 234 SUB820 CC1C(O)CCCC1 0.051 64 SUB228 >= 1 any ring size 8 0.051 1191 SUB3 >= 16 H 0.051 1219 SUB375 C(~H)(~H)(~H) 0.051 474 SUB146 >= 1 saturated or aromatic nitrogen-containing ring size 5 0.048 314 SUB603 O=C-C-N-C 0.048 253 SUB433 C(-C)(-C)(=O) 0.047 65 SUB364 C(~F)(~F) 0.047 61 SUB785 OC1CCC(N)CC1 0.045 37 SUB116 >= 1 any ring size 3 0.045 2 SUB60 >= 1 Co 0.045 97 SUB25 >= 2 F 0.045 753 SUB406 O(~C)(~C) 0.044 15 SUB552 Cl-C-C-O 0.044 329 SUB577 N=C-C:C-[#1] 0.044 1 SUB824 CC1C(Br)CCCC1 0.044 22 SUB362 C(~Cl)(~H) 0.044 730 SUB693 O=C-C-C-C-C-C 0.044 1 SUB761 Cc1c(Br)cccc1 0.043 85 SUB153 >= 2 saturated or aromatic nitrogen-containing ring size 5 0.043 1488 SUB352 C(~C)(~N) 0.042 524 SUB570 N-C-C-N 0.042 17 SUB133 >= 1 saturated or aromatic heteroatom-containing ring size 4 0.042 1501 SUB286 C-N 0.042 511 SUB612 N-C-C-N-C 0.042 214 SUB200 >= 4 any ring size 6 # positive weight on protein domain 0.384 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.384 12 PF03953 Tubulin C-terminal domain 0.196 4 PF00689 Cation transporting ATPase, C-terminus 0.196 4 PF00690 Cation transporter/ATPase, N-terminus 0.175 5 PF00122 E1-E2 ATPase 0.157 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.155 2 PF00191 Annexin 0.142 1 PF02155 Glucocorticoid receptor 0.142 6 PF00702 haloacid dehalogenase-like hydrolase 0.138 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.105 8 PF00079 Serpin (serine protease inhibitor), 0.095 1 PF01735 Lysophospholipase catalytic domain 0.076 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.075 1 PF09396 Thrombin light chain 0.072 3 PF01401 Angiotensin-converting enzyme 0.064 2 PF04679 ATP dependent DNA ligase C terminal region 0.064 3 PF00128 Alpha amylase, catalytic domain 0.064 2 PF01068 ATP dependent DNA ligase domain 0.062 19 PF02798 Glutathione S-transferase, N-terminal domain 0.061 18 PF00043 Glutathione S-transferase, C-terminal domain 0.056 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.048 2 PF00854 POT family 0.048 1 PF00557 Metallopeptidase family M24 0.046 6 PF00059 Lectin C-type domain 0.043 4 PF00254 FKBP-type peptidyl-prolyl cis-trans isomerase 0.041 2 PF01122 Eukaryotic cobalamin-binding protein 0.04 1 PF03073 TspO/MBR family 0.04 2 PF00903 Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily 0.037 1 PF00287 Sodium / potassium ATPase beta chain 0.034 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.034 1 PF02259 FAT domain 0.034 1 PF02260 FATC domain 0.034 1 PF08771 Rapamycin binding domain 0.034 2 PF02310 B12 binding domain 0.033 10 PF00255 Glutathione peroxidase 0.032 3 PF02793 Hormone receptor domain 0.032 2 PF01770 Reduced folate carrier 0.032 3 PF00002 7 transmembrane receptor (Secretin family), 0.031 2 PF00170 bZIP transcription factor 0.031 27 PF00089 Trypsin 0.03 1 PF03957 Jun-like transcription factor 0.03 1 PF07966 A1 Propeptide 0.029 3 PF00454 Phosphatidylinositol 3- and 4-kinase 0.029 5 PF00667 FAD binding domain 0.029 1 PF01642 Methylmalonyl-CoA mutase 0.029 2 PF00645 Poly(ADP-ribose), polymerase and DNA-Ligase Zn-finger region 0.029 1 PF03308 ArgK protein 0.029 5 PF00258 Flavodoxin 0.029 6 PF00051 Kringle domain 0.029 1 PF01923 Cobalamin adenosyltransferase 0.028 6 PF00168 C2 domain 0.027 3 PF01055 Glycosyl hydrolases family 31 0.027 10 PF07645 Calcium-binding EGF domain 0.027 1 PF08983 Domain of unknown function (DUF1856), 0.027 3 PF00088 Trefoil (P-type), domain 0.027 1 PF00489 Interleukin-6/G-CSF/MGF family 0.026 9 PF00084 Sushi domain (SCR repeat), 0.026 1 PF01607 Chitin binding Peritrophin-A domain 0.026 5 PF02785 Biotin carboxylase C-terminal domain 0.026 1 PF02166 Androgen receptor 0.026 1 PF00704 Glycosyl hydrolases family 18 0.026 2 PF00026 Eukaryotic aspartyl protease 0.026 2 PF00040 Fibronectin type II domain 0.025 1 PF07678 A-macroglobulin complement component 0.025 1 PF07703 Alpha-2-macroglobulin family N-terminal region 0.025 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.025 1 PF01835 MG2 domain 0.025 1 PF07677 A-macroglobulin receptor 0.025 2 PF03414 Glycosyltransferase family 6 0.024 6 PF02786 Carbamoyl-phosphate synthase L chain, ATP binding domain 0.024 1 PF08035 Opioids neuropeptide 0.024 1 PF00976 Corticotropin ACTH domain 0.024 6 PF00289 Carbamoyl-phosphate synthase L chain, N-terminal domain 0.024 1 PF01731 Arylesterase 0.024 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.024 4 PF01039 Carboxyl transferase domain 0.023 2 PF00020 TNFR/NGFR cysteine-rich region 0.023 1 PF05649 Peptidase family M13 0.023 4 PF00042 Globin 0.023 1 PF03662 Glycosyl hydrolase family 79, N-terminal domain 0.023 1 PF01431 Peptidase family M13 0.022 2 PF03137 Organic Anion Transporter Polypeptide (OATP), family 0.022 1 PF04263 Thiamin pyrophosphokinase, catalytic domain 0.022 1 PF06327 Domain of Unknown Function (DUF1053), 0.022 3 PF00656 Caspase domain 0.021 4 PF01124 MAPEG family 0.021 3 PF02898 Nitric oxide synthase, oxygenase domain 0.021 5 PF07654 Immunoglobulin C1-set domain 0.02 2 PF00024 PAN domain 0.02 4 PF00229 TNF(Tumour Necrosis Factor), family 0.02 2 PF00341 Platelet-derived growth factor (PDGF), 0.02 1 PF08659 KR domain 0.02 1 PF00109 Beta-ketoacyl synthase, N-terminal domain 0.02 3 PF02574 Homocysteine S-methyltransferase 0.02 1 PF00975 Thioesterase domain 0.02 1 PF02801 Beta-ketoacyl synthase, C-terminal domain 0.02 1 PF00698 Acyl transferase domain 0.02 3 PF00643 B-box zinc finger 0.019 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.019 1 PF00809 Pterin binding enzyme # high scoring drugs 18.547 12 448013 (1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione 16.631 12 6440032 (3S,9Z,14S,15S,16R)-3,15-dihydroxy-2,2,10,14,16-pentamethyl-7-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-6-oxacyclohexadec-9-ene-1,5-dione 15.462 2 5360373 3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl]amino]propyl-dimethyl-sulfonium 14.105 3 4679 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole 13.138 3 4594 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole 12.875 1 3883 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfinyl]-1H-benzimidazole 12.415 2 5029 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfinyl]-1H-benzimidazole 11.795 1 6915944 (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 11.697 1 5282241 (6R,7R)-7-[[(Z)-2-(2-aminothiazol-4-yl)-5-hydroxy-5-oxo-pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate 11.059 1 6436135 4-[3-[(E)-2-(4-cyclobutylthiazol-2-yl)vinyl]anilino]-2,2-diethyl-4-oxo-butanoic acid 10.347 1 3033637 (E)-N1-[2-[[2-(dimethylaminomethyl)thiazol-4-yl]methylsulfanyl]ethyl]-N1'-methyl-2-nitro-ethene-1,1-diamine 9.826 1 5326879 [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone 9.176 3 59868 (6R)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine 9.018 1 447958 4-(2,4-dimethylthiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine 8.898 1 3325 3-[(2-guanidinothiazol-4-yl)methylsulfanyl]-N'-sulfamoyl-propanamidine 8.647 1 448025 [[4-[(E,2R)-2-(1,3-benzothiazol-2-yl)-2-(benzotriazol-1-yl)-5-phenyl-pent-4-enyl]phenyl]-difluoro-methyl]phosphonic acid 8.451 2 31304 rotoxinum 8.152 1 16133850 IPARATIDE 8.093 1 6447131 ecrolimus 8.02 1 43592 (6R,7R)-7-[(2-hydroxy-2-phenyl-acetyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 7.975 2 439542 (4R)-4-[[(2S)-2-[[2-[(1S)-1-amino-2-methyl-butyl]-4,5-dihydrothiazole-5-carbonyl]amino]-4-methyl-pentanoyl]amino]-5-[[(1S)-1-[[(1S,4R,7S,10R,13S,16R,19S)-19-(2-amino-2-oxo-ethyl)-4-(3-aminopropyl)-10-benzyl-16-(carboxymethyl)-13-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-7-sec-butyl-3,6,9,12,15,18,21-heptazacyclopentacos-1-yl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoic acid 7.946 1 9547884 N'-[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]-N-hydroxy-formamidine 7.911 1 447956 4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-amine 7.702 1 4470566 1ft4 7.681 1 16129617 racosactide 7.536 7 772 6-[5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[5-(6-carboxy-4,5-dihydroxy-3-sulfooxy-tetrahydropyran-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxy-tetrahydropyran-2-yl]oxy-4-hydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid 7.499 1 447961 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]thiazol-2-amine 7.353 1 447959 3-[[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]amino]phenol 7.343 1 636380 decasodium (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfonatooxy-tetrahydropyran-2-carboxylate 7.178 2 36314 litaxel 7.106 8 3062316 N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide 7.051 3 1130 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol 7.041 1 444033 lesonide 6.976 1 3295 6-ethoxy-1,3-benzothiazole-2-sulfonamide 6.954 1 60780 orelbine 6.795 1 448014 1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea 6.606 2 9642 ocinonide 6.582 1 63006 esonide 6.517 1 16132441 irudin 6.504 1 444410 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfooxy-tetrahydropyran-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4,5-dimethoxy-tetrahydropyran-2-carboxylic acid 6.414 1 439492 rolimus 6.378 1 447960 4-[[4-[4-methyl-2-(methylamino)thiazol-5-yl]pyrimidin-2-yl]amino]phenol 6.359 2 15209 randrenolide 6.316 1 5281106 (3E)-3-[hydroxy-[(5-methylthiazol-2-yl)amino]methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 6.31 1 5462340 (2R)-2-benzyl-3-tert-butylsulfonyl-N-[(1S)-2-[[(1R,2S,3R)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxy-propyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]propanamide 6.295 1 5978 cristine 6.222 2 443958 inonide 6.176 2 6215 andone 6.168 2 71364 (2S)-2-[[(3aS,7aS)-1-[2-[(2S)-2-[[(2S)-2-[[2-[[(4R)-1-[1-[2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(2-thienyl)propanoyl]amino]-3-hydroxy-propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-guanidino-pentanoic acid 6.158 3 13342 blastine 6.149 2 148124 etaxel 6.121 1 40839 desine 6.031 1 5311066 dnacinolone 5.98 2 5070 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine 5.971 3 82153 nisolide 5.878 4 16130295 sylol 5.773 1 5462516 (1R,2R,4R,6S,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[4-[4-(3-pyridyl)imidazol-1-yl]butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone 5.768 1 6918289 sirolimus 5.721 1 444037 (2R,3S,4S,5R,6R,8R,10S,11R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6,11,12-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10,12-hexamethyl-14-oxacyclotetradecan-1-one 5.714 1 444007 (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-(isobutoxycarbonylamino)propanoylamino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoic acid 5.692 1 592735 oloid mesylate 5.615 3 383414 7-(4-aminobutyl)-16-[(2-amino-3-phenyl-propanoyl)amino]-13-benzyl-4-(1-hydroxyethyl)-N-[2-hydroxy-1-(hydroxymethyl)propyl]-10-(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-18,19-dithia-2,5,8,11,14-pentazacycloicosane-1-carboxamide 5.595 0 10531 ydroergotamine 5.578 1 5770 (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-(3,4,5-trimethoxybenzoyl)oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]b-carboline-1-carboxylic acid methyl ester 5.561 1 19003 (2S,5R,6R)-6-[(1-aminocyclohexanecarbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 5.543 2 6024 (6R,7R)-3-(acetoxymethyl)-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5.422 2 5284616 amycin 5.422 1 6442177 rolimus 5.422 1 6436030 amycin 5.381 1 449167 (2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol 5.381 1 4369393 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 5.375 5 31101 mocriptine 5.352 1 32681 (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)acryloyl]oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]b-carboline-1-carboxylic acid methyl ester 5.305 7 5462245 cobaltic [(2S,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [1-methyl-2-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] hydrogen phosphate cyanide 5.274 5 8223 otamin 5.263 1 5487426 riva 5.251 1 16129616 calcin 5.014 1 16130199 uvirtide 4.977 1 3035817 pound K-252a 4.944 1 6098 (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4.932 3 656510 (7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 4.927 1 443932 3-[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 4.875 12 2265 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine 4.852 2 123620 (9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 4.845 5 60663 [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] 2-methoxyacetate 4.818 1 4369394 (2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol 4.801 3 444036 [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate 4.786 1 11953808 (2R)-3-[(2S,6R,8S,11R)-2-[(E,1R)-3-[(2S,2'R,4R,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylene-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-tetrahydrofuran]-2'-yl]-1-methyl-allyl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methyl-propanoic acid 4.726 1 5288453 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 4.713 1 32798 [(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate 4.649 1 123610 2-[20-carbamoyl-12-(4-guanidinobutyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid 4.618 2 48175 [(6S,9R,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate 4.602 1 8550 (1S,2R,3R,4aS,13bR,14aS)-2-methoxy-3-(3,4,5-trimethoxybenzoyl)oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]b-carboline-1-carboxylic acid methyl ester 4.588 2 6323490 ABUTIN 4.582 2 636374 [(7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate 4.571 2 444025 chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate 4.517 1 5289086 (2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexanone 4.516 1 5326883 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide 4.473 3 3034010 [(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2S)-2-formamido-4-methyl-pentanoate 4.454 0 5288366 (2S)-2-amino-5-[[(1R)-1-[[(4-bromo-N-hydroxy-anilino)-hydroxy-methyl]sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid # high scoring proteins 18.526 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 12.563 19 AT1A1_HUMAN Sodium/potassium-transporting ATPase subunit alpha-1 (Na(+)/K(+) ATPase alpha-1 subunit) (EC 3.6.3.9) (Sodium pump subunit alpha-1) 12.563 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 12.563 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 8.38 6 TBB2_HUMAN nil 8.38 2 TBA1_HUMAN nil 8.38 2 TBA3_HUMAN nil 8.38 2 TBA8_HUMAN Tubulin alpha-8 chain (Alpha-tubulin 8) (Tubulin alpha chain-like 2) 8.38 2 TBB4_HUMAN Tubulin beta-4 chain (Tubulin 5 beta) 8.38 2 TBA2_HUMAN nil 8.38 2 TBA6_HUMAN nil 8.38 6 TBB1_HUMAN Tubulin beta-1 chain 8.38 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 8.38 2 TBB3_HUMAN Tubulin beta-3 chain (Tubulin beta-III) (Tubulin beta-4 chain) 8.38 2 TBB4Q_HUMAN Putative tubulin beta-4q chain 8.38 2 TBAK_HUMAN nil 4.404 2 FRAP_HUMAN Serine/threonine-protein kinase mTOR (EC 2.7.11.1) (Mammalian target of rapamycin) (mTOR) (FKBP12-rapamycin complex-associated protein) (FK506-binding protein 12-rapamycin complex-associated protein 1) (Rapamycin target protein 1) (RAPT1) 4.28 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 4.182 1 DNL3_HUMAN nil 4.104 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 4.104 1 ANXA3_HUMAN Annexin A3 (Annexin-3) (Annexin III) (Lipocortin III) (Placental anticoagulant protein III) (PAP-III) (35-alpha calcimedin) (Inositol 1,2-cyclic phosphate 2-phosphohydrolase) 3.999 8 PA24A_HUMAN Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase), Lysophospholipase (EC 3.1.1.5)] 3.743 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 3.675 1 A2MG_HUMAN Alpha-2-macroglobulin (Alpha-2-M) (C3 and PZP-like alpha-2-macroglobulin domain-containing protein 5) 3.477 3 METH_HUMAN Methionine synthase (EC 2.1.1.13) (5-methyltetrahydrofolate--homocysteine methyltransferase) (Vitamin-B12 dependent methionine synthase) (MS) 3.395 1 DNL1_HUMAN nil 3.372 5 AMYS_HUMAN nil 3.372 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 2.973 3 FAS_HUMAN Fatty acid synthase (EC 2.3.1.85) [Includes: [Acyl-carrier-protein] S-acetyltransferase (EC 2.3.1.38), [Acyl-carrier-protein] S-malonyltransferase (EC 2.3.1.39), 3-oxoacyl-[acyl-carrier-protein] synthase (EC 2.3.1.41), 3-oxoacyl-[acyl-carrier-protein] reductase (EC 1.1.1.100), 3-hydroxypalmitoyl-[acyl-carrier-protein] dehydratase (EC 4.2.1.61), Enoyl-[acyl-carrier-protein] reductase (EC 1.3.1.10), Oleoyl-[acyl-carrier-protein] hydrolase (EC 3.1.2.14)] 2.905 1 AT8A1_HUMAN Probable phospholipid-transporting ATPase IA (EC 3.6.3.1) (Chromaffin granule ATPase II) (ATPase class I type 8A member 1) 2.719 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 2.362 1 COA1_HUMAN nil 2.362 1 COA2_HUMAN nil 2.141 3 PLPP_HUMAN Pyridoxal phosphate phosphatase (PLP phosphatase) (EC 3.1.3.74) 1.965 2 MUTA_HUMAN Methylmalonyl-CoA mutase, mitochondrial (MCM) (EC 5.4.99.2) (Methylmalonyl-CoA isomerase) 1.948 2 PYC_HUMAN Pyruvate carboxylase, mitochondrial (EC 6.4.1.1) (Pyruvic carboxylase) (PCB) 1.933 1 P3C2A_HUMAN Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha (PtdIns-3-kinase C2 subunit alpha) (PI3K-C2-alpha) (EC 2.7.1.154) (Phosphoinositide 3-kinase-C2-alpha) 1.919 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) 1.917 3 JUN_HUMAN Transcription factor AP-1 (Activator protein 1) (AP1) (Proto-oncogene c-Jun) (V-jun avian sarcoma virus 17 oncogene homolog) (p39) 1.788 1 MET_HUMAN Hepatocyte growth factor receptor (HGF receptor) (EC 2.7.10.1) (Scatter factor receptor) (SF receptor) (HGF/SF receptor) (Tyrosine-protein kinase Met) (Proto-oncogene c-Met) 1.779 3 RENI_HUMAN Renin (EC 3.4.23.15) (Angiotensinogenase) 1.757 9 AMPM2_HUMAN Methionine aminopeptidase 2 (MetAP 2) (MAP 2) (EC 3.4.11.18) (Peptidase M 2) (Initiation factor 2-associated 67 kDa glycoprotein) (p67eIF2) (p67) 1.716 6 NEP_HUMAN Neprilysin (EC 3.4.24.11) (Neutral endopeptidase 24.11) (Neutral endopeptidase) (NEP) (Enkephalinase) (Atriopeptidase) (Common acute lymphocytic leukemia antigen) (CALLA) (CD antigen CD10) 1.705 2 HYES_HUMAN Epoxide hydrolase 2 (EC 3.3.2.10) (Soluble epoxide hydrolase) (SEH) (Epoxide hydratase) (Cytosolic epoxide hydrolase) (CEH) 1.657 8 NOS2A_HUMAN nil 1.657 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 1.558 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 1.551 2 PK3CG_HUMAN Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (PtdIns-3-kinase subunit gamma) (PI3-kinase subunit gamma) (PI3K-gamma) (EC 2.7.1.153) (Phosphatidylinositol-4,5-bisphosphate 3-kinase 110 kDa catalytic subunit gamma) (PtdIns-3-kinase subunit p110-gamma) (p120-PI3K) 1.542 1 NOS1_HUMAN Nitric oxide synthase, brain (EC 1.14.13.39) (bNOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Constitutive NOS) (NC-NOS) 1.515 1 ACE2_HUMAN Angiotensin-converting enzyme 2 (EC 3.4.17.-) (ACE-related carboxypeptidase) (Angiotensin-converting enzyme homolog) (ACEH) (Metalloprotease MPROT15) [Cleaved into: Processed angiotensin-converting enzyme 2] 1.515 9 ACET_HUMAN nil 1.515 16 ACE_HUMAN Angiotensin-converting enzyme (ACE) (EC 3.4.15.1) (EC 3.2.1.-) (Dipeptidyl carboxypeptidase I) (Kininase II) (CD antigen CD143) [Cleaved into: Angiotensin-converting enzyme, soluble form] 1.462 19 BZRP_HUMAN nil 1.427 1 MCCA_HUMAN Methylcrotonoyl-CoA carboxylase subunit alpha, mitochondrial (MCCase subunit alpha) (EC 6.4.1.4) (3-methylcrotonyl-CoA carboxylase 1) (3-methylcrotonyl-CoA:carbon dioxide ligase subunit alpha) (3-methylcrotonyl-CoA carboxylase biotin-containing subunit) 1.427 1 PCCA_HUMAN Propionyl-CoA carboxylase alpha chain, mitochondrial (PCCase subunit alpha) (EC 6.4.1.3) (Propanoyl-CoA:carbon dioxide ligase subunit alpha) 1.409 5 BCL2_HUMAN Apoptosis regulator Bcl-2 1.399 3 MMP2_HUMAN 72 kDa type IV collagenase (EC 3.4.24.24) (72 kDa gelatinase) (Matrix metalloproteinase-2) (MMP-2) (Gelatinase A) (TBE-1) [Cleaved into: PEX] 1.399 6 MMP9_HUMAN Matrix metalloproteinase-9 (MMP-9) (EC 3.4.24.35) (92 kDa type IV collagenase) (92 kDa gelatinase) (Gelatinase B) (GELB) [Cleaved into: 67 kDa matrix metalloproteinase-9, 82 kDa matrix metalloproteinase-9] 1.347 1 SPB5_HUMAN Serpin B5 (Peptidase inhibitor 5) (PI-5) (Maspin) 1.347 2 THBG_HUMAN Thyroxine-binding globulin (T4-binding globulin) (Serpin A7) 1.347 17 CBG_HUMAN Corticosteroid-binding globulin (CBG) (Transcortin) (Serpin A6) 1.347 4 ANT3_HUMAN Antithrombin-III (ATIII) (Serpin C1) 1.347 5 PAI1_HUMAN Plasminogen activator inhibitor 1 (PAI-1) (PAI) (Endothelial plasminogen activator inhibitor) (Serpin E1) 1.347 2 A1AT_HUMAN Alpha-1-antitrypsin (Alpha-1 protease inhibitor) (Alpha-1-antiproteinase) (Serpin A1) [Cleaved into: Short peptide from AAT (SPAAT)] 1.347 2 HEP2_HUMAN Heparin cofactor 2 (Heparin cofactor II) (HC-II) (Protease inhibitor leuserpin-2) (HLS2) (Serpin D1) 1.347 7 ANGT_HUMAN Angiotensinogen (Serpin A8) [Cleaved into: Angiotensin-1 (Angiotensin I) (Ang I), Angiotensin-2 (Angiotensin II) (Ang II), Angiotensin-3 (Angiotensin III) (Ang III) (Des-Asp[1]-angiotensin II)] 1.343 1 ATP4B_HUMAN Potassium-transporting ATPase subunit beta (Proton pump beta chain) (Gastric H(+)/K(+) ATPase subunit beta) 1.334 1 SLC31_HUMAN Neutral and basic amino acid transport protein rBAT (NBAT) (B(0,+)-type amino acid transport protein) (D2h) 1.325 1 GHRHR_HUMAN Growth hormone-releasing hormone receptor (GHRH receptor) (Growth hormone-releasing factor receptor) (GRF receptor) (GRFR) 1.325 1 CALCR_HUMAN Calcitonin receptor (CT-R) 1.325 1 PTHR1_HUMAN nil 1.26 3 CREB1_HUMAN Cyclic AMP-responsive element-binding protein 1 (cAMP-responsive element-binding protein 1) (CREB-1) 1.24 3 S15A1_HUMAN Solute carrier family 15 member 1 (Peptide transporter 1) (Oligopeptide transporter, small intestine isoform) (Intestinal H(+)/peptide cotransporter) 1.24 1 S15A2_HUMAN Solute carrier family 15 member 2 (Peptide transporter 2) (Oligopeptide transporter, kidney isoform) (Kidney H(+)/peptide cotransporter) 1.238 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 1.207 3 MTRR_HUMAN Methionine synthase reductase, mitochondrial (MSR) (EC 1.16.1.8) 1.207 2 NCPR_HUMAN NADPH--cytochrome P450 reductase (CPR) (P450R) (EC 1.6.2.4) 1.184 2 C1S_HUMAN Complement C1s subcomponent (EC 3.4.21.42) (Complement component 1 subcomponent s) (C1 esterase) [Cleaved into: Complement C1s subcomponent heavy chain, Complement C1s subcomponent light chain] 1.184 2 C1R_HUMAN Complement C1r subcomponent (EC 3.4.21.41) (Complement component 1 subcomponent r) [Cleaved into: Complement C1r subcomponent heavy chain, Complement C1r subcomponent light chain] 1.177 1 SFTPD_HUMAN Pulmonary surfactant-associated protein D (SP-D) (PSP-D) (Lung surfactant protein D) (Collectin-7) 1.147 1 MMP16_HUMAN Matrix metalloproteinase-16 (MMP-16) (EC 3.4.24.-) (Membrane-type matrix metalloproteinase 3) (MT-MMP 3) (MTMMP3) (Membrane-type-3 matrix metalloproteinase) (MT3-MMP) (MT3MMP) (MMP-X2) 1.139 1 SUIS_HUMAN Sucrase-isomaltase, intestinal [Cleaved into: Sucrase (EC 3.2.1.48), Isomaltase (EC 3.2.1.10)] 1.139 3 MGA_HUMAN Maltase-glucoamylase, intestinal [Includes: Maltase (EC 3.2.1.20) (Alpha-glucosidase), Glucoamylase (EC 3.2.1.3) (Glucan 1,4-alpha-glucosidase)] 1.139 4 PLMN_HUMAN Plasminogen (EC 3.4.21.7) [Cleaved into: Plasmin heavy chain A, Activation peptide, Angiostatin, Plasmin heavy chain A, short form, Plasmin light chain B] 1.139 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 1.139 1 LYAG_HUMAN Lysosomal alpha-glucosidase (EC 3.2.1.20) (Acid maltase) (Aglucosidase alfa) [Cleaved into: 76 kDa lysosomal alpha-glucosidase, 70 kDa lysosomal alpha-glucosidase] 1.126 1 Q9NY47_HUMAN nil 1.126 6 CAC2D_HUMAN nil 1.1 3 KCNN4_HUMAN Intermediate conductance calcium-activated potassium channel protein 4 (SKCa 4) (SKCa4) (SK4) (KCa3.1) (KCa4) (IKCa1) (IK1) (Putative Gardos channel) 1.088 1 SYV_HUMAN nil 1.079 1 CXA1_HUMAN Gap junction alpha-1 protein (Connexin-43) (Cx43) (Gap junction 43 kDa heart protein) 1.055 1 CCND1_HUMAN G1/S-specific cyclin-D1 (PRAD1 oncogene) (B-cell lymphoma 1 protein) (BCL-1) (BCL-1 oncogene) 1.048 2 TCO1_HUMAN Transcobalamin-1 (TC-1) (Transcobalamin I) (TC I) (TCI) 1.048 2 MMAB_HUMAN Cob(I)yrinic acid a,c-diamide adenosyltransferase, mitochondrial (EC 2.5.1.17) (Cob(I)alamin adenosyltransferase) (Methylmalonic aciduria type B protein) 1.048 2 MMAA_HUMAN Methylmalonic aciduria type A protein, mitochondrial 1.048 2 TCO2_HUMAN Transcobalamin-2 (TC-2) (Transcobalamin II) (TC II) (TCII) 1.039 3 SO1B1_HUMAN Solute carrier organic anion transporter family member 1B1 (Solute carrier family 21 member 6) (Sodium-independent organic anion-transporting polypeptide 2) (OATP-2) (OATP-C) (Liver-specific organic anion transporter 1) (LST-1) 1.037 1 Q5TZY3_HUMAN nil 1.037 3 GSTA2_HUMAN Glutathione S-transferase A2 (EC 2.5.1.18) (GTH2) (GST HA subunit 2) (GST-gamma) (GSTA2-2) (GST class-alpha member 2) 1.037 3 PTGD2_HUMAN nil #### component 10: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.176 14 SUB707 O=C-C-C-C-C(=O)-C 0.155 24 SUB475 S:C:C:N 0.132 43 SUB509 S=C-N-C 0.126 411 SUB640 O-C-C-C-O 0.118 70 SUB481 C:S:C-C 0.115 86 SUB422 C=S 0.105 70 SUB32 >= 2 P 0.102 13 SUB119 >= 1 saturated or aromatic heteroatom-containing ring size 3 0.096 376 SUB691 O-C-C-C-C-C-O 0.092 77 SUB389 C(:C)(:N)(:N) 0.09 249 SUB702 O-C-C-C-C-C(O)-C 0.086 117 SUB360 C(~C)(:N)(:N) 0.079 120 SUB501 C-S-C:C 0.078 66 SUB534 S-C:C-N 0.076 602 SUB615 C-C-O-C-C 0.073 30 SUB474 S-C:N:C 0.072 753 SUB406 O(~C)(~C) 0.07 38 SUB476 S-C=N-C 0.07 57 SUB490 N-C-S-C 0.07 527 SUB572 [#1]-C-O-[#1] 0.064 142 SUB398 N(~C)(:C)(:C) 0.064 567 SUB340 C(~C)(~C)(~H)(~O) 0.064 364 SUB663 O-C-C-O-C 0.06 103 SUB214 >= 1 any ring size 7 0.059 147 SUB659 C-C-S-C-C 0.057 162 SUB613 N-C-O-C-C 0.057 333 SUB682 O-C-C-C-C-O 0.055 340 SUB664 O-C-C-O-[#1] 0.055 673 SUB642 O-C-C-C=C 0.054 222 SUB384 C(~S)(:C) 0.054 212 SUB643 O-C-C-C=O 0.054 212 SUB582 O=C-C-C-O 0.054 156 SUB504 Cl-C:C-[#1] 0.053 446 SUB568 O-C-C-O 0.053 1375 SUB435 C(-C)(-H)(=C) 0.051 220 SUB532 S-C:C-C 0.051 167 SUB379 C(~N)(:C)(:N) 0.051 157 SUB599 Cl-C:C:C-C 0.051 159 SUB502 Cl-C:C-C 0.049 162 SUB363 C(~Cl)(:C) 0.048 164 SUB757 Cc1c(O)cccc1 0.047 37 SUB116 >= 1 any ring size 3 0.046 803 SUB258 >= 2 aromatic rings 0.044 693 SUB381 C(~O)(~O) 0.044 2 SUB221 >= 2 any ring size 7 0.043 127 SUB564 O-C-O-C 0.043 1513 SUB417 C=C 0.043 127 SUB662 O-C-O-C-C 0.042 171 SUB551 Cl-C-C-C 0.042 1307 SUB256 >= 1 aromatic ring 0.042 747 SUB699 O-C-C-C-C-C-C-C 0.042 169 SUB592 Cl-C-C-C-C 0.042 1234 SUB517 [#1]-C=C-[#1] 0.041 15 SUB772 Nc1c(Cl)cccc1 0.041 15 SUB835 NC1C(Cl)CCCC1 0.041 1033 SUB342 C(~C)(~C)(~O) 0.041 165 SUB622 N-C:C:C:N 0.041 1507 SUB442 C(-C)(=C) 0.04 3 SUB49 >= 4 I 0.04 1297 SUB356 C(~C)(:C) 0.039 417 SUB667 C=C-C-O-C 0.039 79 SUB576 O-C-C:C-O 0.039 417 SUB595 C-O-C-C=C 0.039 34 SUB793 NC1CCC(Cl)CC1 0.039 34 SUB730 Nc1ccc(Cl)cc1 0.038 663 SUB620 O-C-C=C-C 0.038 930 SUB690 O-C-C-C-C-C-C 0.038 48 SUB739 Cc1cc(Cl)ccc1 0.038 621 SUB147 >= 1 saturated or aromatic heteroatom-containing ring size 5 0.037 622 SUB503 N-C=C-[#1] 0.037 686 SUB574 O-C-C=C 0.037 89 SUB368 C(~H)(~O)(~O) 0.037 1793 SUB11 >= 4 C 0.036 49 SUB514 S:C:C-[#1] 0.036 1331 SUB600 [#1]-C-C=C-[#1] 0.035 245 SUB22 >= 8 O 0.035 52 SUB802 CC1CC(Cl)CCC1 0.034 80 SUB348 C(~C)(~H)(~O)(~O) 0.034 1834 SUB1 >= 4 H 0.034 384 SUB673 O=C-C=C-[#1] 0.034 260 SUB439 C(-C)(-N)(=N) 0.033 169 SUB154 >= 2 saturated or aromatic heteroatom-containing ring size 5 0.033 10 SUB48 >= 2 I 0.033 1592 SUB12 >= 8 C 0.032 860 SUB347 C(~C)(~H)(~O) 0.032 148 SUB735 Cc1cc(C)ccc1 0.032 1426 SUB447 C(-H)(=C) 0.031 23 SUB512 S=C-N-[#1] 0.03 188 SUB343 C(~C)(~Cl) 0.03 475 SUB556 N=C-C=C 0.03 179 SUB602 N-C:C:C-N 0.03 194 SUB295 C-Cl 0.029 5 SUB148 >= 1 unsaturated non-aromatic carbon-only ring size 5 0.029 198 SUB38 >= 1 Cl 0.029 1657 SUB583 C-C-C-C-C 0.029 5 SUB235 >= 2 any ring size 8 0.029 20 SUB623 O=C-O-C:C 0.029 206 SUB413 S(~C)(~C) 0.029 6 SUB218 >= 1 unsaturated non-aromatic carbon-only ring size 7 0.028 49 SUB472 S:C:C:C # positive weight on protein domain 0.326 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.326 12 PF03953 Tubulin C-terminal domain 0.228 4 PF03098 Animal haem peroxidase 0.147 2 PF00273 Serum albumin family 0.123 1 PF00576 HIUase/Transthyretin family 0.113 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.104 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.1 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.09 2 PF03414 Glycosyltransferase family 6 0.089 1 PF03073 TspO/MBR family 0.083 4 PF00194 Eukaryotic-type carbonic anhydrase 0.078 3 PF00128 Alpha amylase, catalytic domain 0.075 2 PF08674 Acetylcholinesterase tetramerisation domain 0.067 3 PF00135 Carboxylesterase 0.066 9 PF00209 Sodium:neurotransmitter symporter family 0.057 3 PF00167 Fibroblast growth factor 0.057 1 PF03770 Inositol polyphosphate kinase 0.053 28 PF00106 short chain dehydrogenase 0.052 6 PF00248 Aldo/keto reductase family 0.051 2 PF07884 Vitamin K epoxide reductase family 0.05 2 PF03727 Hexokinase 0.05 16 PF00171 Aldehyde dehydrogenase family 0.05 6 PF00041 Fibronectin type III domain 0.05 2 PF00349 Hexokinase 0.047 1 PF02223 Thymidylate kinase 0.046 1 PF00557 Metallopeptidase family M24 0.045 1 PF00143 Interferon alpha/beta domain 0.044 2 PF11825 Protein of unknown function (DUF3345), 0.043 11 PF00018 SH3 domain 0.043 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.043 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.043 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.042 6 PF00059 Lectin C-type domain 0.042 9 PF00084 Sushi domain (SCR repeat), 0.042 14 PF00061 Lipocalin / cytosolic fatty-acid binding protein family 0.04 3 PF03949 Malic enzyme, NAD binding domain 0.04 2 PF08919 F-actin binding 0.04 9 PF00107 Zinc-binding dehydrogenase 0.04 3 PF00390 Malic enzyme, N-terminal domain 0.039 5 PF07654 Immunoglobulin C1-set domain 0.038 3 PF08702 Fibrinogen alpha/beta chain family 0.038 9 PF00497 Bacterial extracellular solute-binding proteins, family 3 0.038 3 PF00147 Fibrinogen beta and gamma chains, C-terminal globular domain 0.037 1 PF08718 Glycolipid transfer protein (GLTP), 0.037 1 PF00536 SAM domain (Sterile alpha motif), 0.037 1 PF01404 Ephrin receptor ligand binding domain 0.036 3 PF00102 Protein-tyrosine phosphatase 0.035 13 PF03171 2OG-Fe(II), oxygenase superfamily 0.034 3 PF02737 3-hydroxyacyl-CoA dehydrogenase, NAD binding domain 0.034 3 PF01370 NAD dependent epimerase/dehydratase family 0.034 3 PF00725 3-hydroxyacyl-CoA dehydrogenase, C-terminal domain 0.034 2 PF00930 Dipeptidyl peptidase IV (DPP IV), N-terminal region 0.034 1 PF02065 Melibiase 0.034 2 PF02525 Flavodoxin-like fold 0.033 2 PF00305 Lipoxygenase 0.033 5 PF00501 AMP-binding enzyme 0.033 3 PF00225 Kinesin motor domain 0.032 1 PF12160 Fibrinogen alpha C domain 0.03 7 PF02866 lactate/malate dehydrogenase, alpha/beta C-terminal domain 0.03 8 PF00079 Serpin (serine protease inhibitor), 0.03 7 PF00056 lactate/malate dehydrogenase, NAD binding domain 0.03 1 PF00293 NUDIX domain 0.029 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.029 2 PF00432 Prenyltransferase and squalene oxidase repeat 0.028 1 PF00328 Histidine acid phosphatase 0.027 18 PF00017 SH2 domain 0.027 1 PF02267 ADP-ribosyl cyclase 0.027 4 PF00337 Galactoside-binding lectin 0.026 5 PF00071 Ras family 0.026 4 PF01477 PLAT/LH2 domain 0.026 2 PF01230 HIT domain 0.026 1 PF07648 Kazal-type serine protease inhibitor domain 0.025 1 PF02233 NAD(P), transhydrogenase beta subunit 0.024 3 PF10565 N-methyl D-aspartate receptor 2B3 C-terminus 0.024 2 PF01770 Reduced folate carrier 0.024 4 PF01467 Cytidylyltransferase 0.024 1 PF00931 NB-ARC domain 0.024 1 PF01182 Glucosamine-6-phosphate isomerases/6-phosphogluconolactonase 0.024 1 PF00400 WD domain, G-beta repeat 0.024 4 PF00180 Isocitrate/isopropylmalate dehydrogenase 0.024 4 PF00211 Adenylate and Guanylate cyclase catalytic domain 0.023 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.023 26 PF00105 Zinc finger, C4 type (two domains), 0.022 2 PF02864 STAT protein, DNA binding domain 0.022 13 PF00169 PH domain 0.022 2 PF05222 Alanine dehydrogenase/PNT, N-terminal domain 0.022 1 PF12423 Kinesin protein 1B 0.022 1 PF08534 Redoxin 0.022 1 PF12473 Kinesin protein 0.022 2 PF01017 STAT protein, all-alpha domain 0.022 1 PF08676 MutL C terminal dimerisation domain 0.022 2 PF01262 Alanine dehydrogenase/PNT, C-terminal domain 0.022 1 PF01119 DNA mismatch repair protein, C-terminal domain 0.022 2 PF02865 STAT protein, protein interaction domain 0.022 1 PF00498 FHA domain 0.022 2 PF03360 Glycosyltransferase family 43 0.021 2 PF02668 Taurine catabolism dioxygenase TauD, TfdA family 0.021 4 PF00254 FKBP-type peptidyl-prolyl cis-trans isomerase 0.021 2 PF00224 Pyruvate kinase, barrel domain 0.021 1 PF03781 Formylglycine-generating sulfatase enzyme # high scoring drugs 14.862 12 448013 (1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione 13.318 12 6440032 (3S,9Z,14S,15S,16R)-3,15-dihydroxy-2,2,10,14,16-pentamethyl-7-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-6-oxacyclohexadec-9-ene-1,5-dione 9.29 1 11852 2,3,4,5,6-pentabromophenol 7.922 1 5487426 riva 7.407 8 3062316 N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide 7.1 1 3325 3-[(2-guanidinothiazol-4-yl)methylsulfanyl]-N'-sulfamoyl-propanamidine 6.7 1 34698 (5R,5aR,8aR,9S)-9-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(2-thienyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-6-one 6.618 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 6.534 3 1130 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol 6.367 1 5281518 (2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxo-deca-2,4,6,8-tetraenoic acid 6.244 1 3295 6-ethoxy-1,3-benzothiazole-2-sulfonamide 6.05 2 5070 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine 5.909 1 5289086 (2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexanone 5.781 1 6436135 4-[3-[(E)-2-(4-cyclobutylthiazol-2-yl)vinyl]anilino]-2,2-diethyl-4-oxo-butanoic acid 5.671 1 5280805 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one 5.661 1 107971 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one 5.656 1 60937 [(4-chlorophenyl)sulfanyl-phosphono-methyl]phosphonic acid 5.639 1 5282241 (6R,7R)-7-[[(Z)-2-(2-aminothiazol-4-yl)-5-hydroxy-5-oxo-pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate 5.461 1 10267 [(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 5.459 4 6398525 aluminum; [(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4S,5R)-3,4,5-trisulfooxy-2-(sulfooxymethyl)tetrahydrofuran-2-yl]oxy-tetrahydropyran-4-yl] hydrogen sulfate; icosahydrate 5.392 1 447956 4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-amine 5.391 1 5468 2-(5-benzoyl-2-thienyl)propanoic acid 5.384 1 3033637 (E)-N1-[2-[[2-(dimethylaminomethyl)thiazol-4-yl]methylsulfanyl]ethyl]-N1'-methyl-2-nitro-ethene-1,1-diamine 5.237 1 11968289 [(2S)-2-[(Z)-dodec-9-enoyl]oxy-3-tetradecanoyloxy-propyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate 5.219 2 439284 [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl dihydrogen phosphate 5.215 2 27686 5-[3-(2-carboxy-4-oxo-chromen-6-yl)oxy-2-hydroxy-propoxy]-4-oxo-chromene-2-carboxylic acid 5.143 1 5472 5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine 5.134 1 656957 (2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3-yl]sulfanyl-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 5.107 1 446388 (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-hydroxynonyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 5.078 6 107758 [(1R,2S,4S,5S)-2,4-dihydroxy-3,5,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate 5.062 1 2811 5-(2-chlorophenyl)-7-ethyl-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one 5.053 1 446871 (7S)-7-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxymethyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid 5.045 3 5359 2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid 4.971 1 445456 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 4.959 3 6333901 gold(1+); 3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-thiolate; triethylphosphonium 4.95 3 653 2-hydroxy-3-[(2-hydroxy-4-oxo-chromen-3-yl)methyl]chromen-4-one 4.921 1 6915944 (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 4.92 3 62852 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octoxy-tetrahydropyran-3,4,5-triol 4.918 1 5988 (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 4.916 1 448025 [[4-[(E,2R)-2-(1,3-benzothiazol-2-yl)-2-(benzotriazol-1-yl)-5-phenyl-pent-4-enyl]phenyl]-difluoro-methyl]phosphonic acid 4.897 1 445463 (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-octoxy-tetrahydropyran-2,4,5-triol 4.888 3 6691 2-hydroxy-3-(3-oxo-1-phenyl-butyl)chromen-4-one 4.888 1 447632 2-hydroxy-3-[(1S)-3-oxo-1-phenyl-butyl]chromen-4-one 4.874 1 448173 (2R,3R,4S,5S,6R)-2-heptoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 4.863 1 9547884 N'-[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]-N-hydroxy-formamidine 4.862 1 447634 [(2R,3S,4R,5R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate 4.859 1 65552 2-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]acetic acid 4.822 3 59868 (6R)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine 4.82 1 5289486 [(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-acetylcarbamate 4.789 1 121942 (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 4.782 1 84571 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol 4.764 2 2796 ethyl 2-(4-chlorophenoxy)-2-methyl-propanoate 4.754 1 5289613 ethyl 7-hydroxy-2-oxo-chromene-3-carboxylate 4.731 1 447027 (2R,3R,4S,5R,6R)-2-hexoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 4.731 1 448294 (2R,3R,5R,6R)-2-hexoxy-6-(hydroxymethyl)tetrahydropyran-3,5-diol 4.71 1 447960 4-[[4-[4-methyl-2-(methylamino)thiazol-5-yl]pyrimidin-2-yl]amino]phenol 4.694 2 3339 isopropyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-propanoate 4.682 1 5287541 (6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl) sulfamate 4.669 1 439456 [(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate 4.669 1 128419 [(1R,2S,4R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexyl] dihydrogen phosphate 4.654 1 1483 2,4,6-tribromophenol 4.605 1 11953808 (2R)-3-[(2S,6R,8S,11R)-2-[(E,1R)-3-[(2S,2'R,4R,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylene-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-tetrahydrofuran]-2'-yl]-1-methyl-allyl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methyl-propanoic acid 4.603 2 5326972 methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxynonanoate 4.579 1 444410 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfooxy-tetrahydropyran-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4,5-dimethoxy-tetrahydropyran-2-carboxylic acid 4.573 1 444863 (2S,3S,4R,5S,6S)-6-methyltetrahydropyran-2,3,4,5-tetrol 4.573 1 447182 (2R,3R,4S,5S,6R)-6-methyltetrahydropyran-2,3,4,5-tetrol 4.573 24 439554 (2R,3S,4R,5S,6S)-6-methyltetrahydropyran-2,3,4,5-tetrol 4.566 11 5793 (3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol 4.566 3 439680 (2R,3S,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol 4.566 30 185698 (2S,3S,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol 4.551 2 72281 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one 4.474 2 444390 (2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid 4.467 1 5184 polamine 4.467 1 4120 hylscopolamine 4.418 2 5288564 (1S,2S,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol 4.39 3 37720 [(2R,3R,4S,5R)-2-hydroxy-5-[(2S,3R,4S,5R)-5-hydroxy-3,4-disulfooxy-tetrahydropyran-2-yl]oxy-3-sulfooxy-tetrahydropyran-4-yl] hydrogen sulfate 4.383 1 445936 (2R,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid 4.348 1 447959 3-[[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]amino]phenol 4.329 2 10668 N,N-dimethyl-4,4-bis(2-thienyl)but-3-en-2-amine 4.314 1 5280343 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one 4.305 1 5287476 [(3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxy-hexyl] dihydrogen phosphate 4.269 3 60606 methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate 4.258 1 439709 (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)tetrahydrofuran-2,3,4-triol 4.211 1 5281106 (3E)-3-[hydroxy-[(5-methylthiazol-2-yl)amino]methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 4.193 1 656968 ethyl 1-(2-chlorophenyl)-3,5-dimethyl-pyrazole-4-carboxylate 4.159 1 445393 1eou 4.118 1 107737 [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate 4.101 20 5785 (2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-furan-3-one 4.09 5 5284627 iramate 4.066 1 10607 (5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one 4.049 1 4369442 [(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxy-propyl] (Z)-octadec-9-enoate 4.017 2 5360373 3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl]amino]propyl-dimethyl-sulfonium 4.01 13 33113 [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid 3.992 1 444765 2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid 3.981 1 5289528 (3S,4S)-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid 3.979 1 4369103 (4R)-4-hydroxy-1,1-dioxo-2-(2-thienylmethyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 3.979 2 2244 2-acetoxybenzoic acid 3.945 1 5803 2-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]acetic acid 3.923 2 36462 (5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-6-one 3.918 1 8631 2-hydroxy-3,5-diiodo-benzoic acid # high scoring proteins 7.241 6 TBB2_HUMAN nil 7.241 2 TBA1_HUMAN nil 7.241 2 TBAK_HUMAN nil 7.241 2 TBA8_HUMAN Tubulin alpha-8 chain (Alpha-tubulin 8) (Tubulin alpha chain-like 2) 7.241 2 TBA2_HUMAN nil 7.241 2 TBB4Q_HUMAN Putative tubulin beta-4q chain 7.241 2 TBA3_HUMAN nil 7.241 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 7.241 2 TBA6_HUMAN nil 7.241 6 TBB1_HUMAN Tubulin beta-1 chain 7.241 2 TBB4_HUMAN Tubulin beta-4 chain (Tubulin 5 beta) 7.241 2 TBB3_HUMAN Tubulin beta-3 chain (Tubulin beta-III) (Tubulin beta-4 chain) 4.827 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 4.72 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 4.439 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 4.437 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 4.437 5 AMYS_HUMAN nil 4.407 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 4.384 35 PGH1_HUMAN Prostaglandin G/H synthase 1 (EC 1.14.99.1) (Cyclooxygenase-1) (COX-1) (Prostaglandin-endoperoxide synthase 1) (Prostaglandin H2 synthase 1) (PGH synthase 1) (PGHS-1) (PHS 1) 4.384 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 4.384 42 PGH2_HUMAN Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (Prostaglandin-endoperoxide synthase 2) (Prostaglandin H2 synthase 2) (PGH synthase 2) (PGHS-2) (PHS II) 4.363 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 3.998 59 ALBU_HUMAN Serum albumin 3.637 2 EPHA2_HUMAN Ephrin type-A receptor 2 (EC 2.7.10.1) (Tyrosine-protein kinase receptor ECK) (Epithelial cell kinase) 3.545 17 ACES_HUMAN Acetylcholinesterase (AChE) (EC 3.1.1.7) 3.545 14 CHLE_HUMAN Cholinesterase (EC 3.1.1.8) (Acylcholine acylhydrolase) (Choline esterase II) (Butyrylcholine esterase) (Pseudocholinesterase) 3.537 2 KIF1A_HUMAN Kinesin-like protein KIF1A (Axonal transporter of synaptic vesicles) (Microtubule-based motor KIF1A) (Unc-104- and KIF1A-related protein) (hUnc-104) 3.42 19 BZRP_HUMAN nil 2.966 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 2.893 1 JAD1D_HUMAN nil 2.742 1 HXK4_HUMAN Glucokinase (EC 2.7.1.2) (Hexokinase type IV) (HK IV) (Hexokinase-4) (HK4) (Hexokinase-D) 2.742 4 HXK1_HUMAN Hexokinase-1 (EC 2.7.1.1) (Hexokinase type I) (HK I) (Brain form hexokinase) 2.467 1 Q9NY01_HUMAN nil 2.467 10 BGAT_HUMAN Histo-blood group ABO system transferase (NAGAT) (Glycoprotein-fucosylgalactoside alpha-N-acetylgalactosaminyltransferase) (EC 2.4.1.40) (Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase) (Histo-blood group A transferase) (A transferase) (Glycoprotein-fucosylgalactoside alpha-galactosyltransferase) (EC 2.4.1.37) (Fucosylglycoprotein 3-alpha-galactosyltransferase) (Histo-blood group B transferase) (B transferase) [Cleaved into: Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase soluble form] 2.203 4 IP3KA_HUMAN Inositol-trisphosphate 3-kinase A (EC 2.7.1.127) (Inositol 1,4,5-trisphosphate 3-kinase A) (InsP 3-kinase A) (IP3 3-kinase A) (IP3K A) 2.185 1 ADA33_HUMAN Disintegrin and metalloproteinase domain-containing protein 33 (ADAM 33) (EC 3.4.24.-) 2.174 3 NNTM_HUMAN NAD(P) transhydrogenase, mitochondrial (EC 1.6.1.2) (Nicotinamide nucleotide transhydrogenase) (Pyridine nucleotide transhydrogenase) 2.094 3 APAF_HUMAN Apoptotic protease-activating factor 1 (APAF-1) 2.082 1 STAT1_HUMAN Signal transducer and activator of transcription 1-alpha/beta (Transcription factor ISGF-3 components p91/p84) 2.082 1 STA5B_HUMAN Signal transducer and activator of transcription 5B 1.918 1 ECHP_HUMAN Peroxisomal bifunctional enzyme (PBE) (PBFE) [Includes: Enoyl-CoA hydratase/3,2-trans-enoyl-CoA isomerase (EC 4.2.1.17) (EC 5.3.3.8), 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35)] 1.918 1 ECHA_HUMAN Trifunctional enzyme subunit alpha, mitochondrial (TP-alpha) (78 kDa gastrin-binding protein) [Includes: Long-chain enoyl-CoA hydratase (EC 4.2.1.17), Long chain 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.211)] 1.908 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 1.881 2 DPOLA_HUMAN DNA polymerase alpha catalytic subunit (EC 2.7.7.7) (DNA polymerase alpha catalytic subunit p180) 1.856 8 DTYMK_HUMAN nil 1.855 2 ABL2_HUMAN Tyrosine-protein kinase ABL2 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 2) (Abelson-related gene protein) (Tyrosine-protein kinase ARG) 1.855 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 1.841 4 RIR1_HUMAN Ribonucleoside-diphosphate reductase large subunit (EC 1.17.4.1) (Ribonucleoside-diphosphate reductase subunit M1) (Ribonucleotide reductase large subunit) 1.834 2 DHB4_HUMAN Peroxisomal multifunctional enzyme type 2 (MFE-2) (D-bifunctional protein) (DBP) (17-beta-hydroxysteroid dehydrogenase 4) (17-beta-HSD 4) [Includes: 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35), 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholest-24-enoyl-CoA hydratase (EC 4.2.1.107)] 1.811 1 MAOX_HUMAN NADP-dependent malic enzyme (NADP-ME) (EC 1.1.1.40) (Malic enzyme 1) 1.811 1 MAON_HUMAN NADP-dependent malic enzyme, mitochondrial (NADP-ME) (EC 1.1.1.40) (Malic enzyme 3) 1.811 7 MAOM_HUMAN NAD-dependent malic enzyme, mitochondrial (NAD-ME) (EC 1.1.1.38) (Malic enzyme 2) 1.792 9 AMPM2_HUMAN Methionine aminopeptidase 2 (MetAP 2) (MAP 2) (EC 3.4.11.18) (Peptidase M 2) (Initiation factor 2-associated 67 kDa glycoprotein) (p67eIF2) (p67) 1.765 2 FRAP_HUMAN Serine/threonine-protein kinase mTOR (EC 2.7.11.1) (Mammalian target of rapamycin) (mTOR) (FKBP12-rapamycin complex-associated protein) (FK506-binding protein 12-rapamycin complex-associated protein 1) (Rapamycin target protein 1) (RAPT1) 1.764 1 SLC31_HUMAN Neutral and basic amino acid transport protein rBAT (NBAT) (B(0,+)-type amino acid transport protein) (D2h) 1.754 3 IFNB_HUMAN Interferon beta (IFN-beta) (Fibroblast interferon) 1.739 1 FIBG_HUMAN Fibrinogen gamma chain 1.739 1 FIBB_HUMAN Fibrinogen beta chain [Cleaved into: Fibrinopeptide B] 1.711 1 TSP1_HUMAN Thrombospondin-1 1.667 1 SFTPD_HUMAN Pulmonary surfactant-associated protein D (SP-D) (PSP-D) (Lung surfactant protein D) (Collectin-7) 1.653 1 BGLR_HUMAN Beta-glucuronidase (EC 3.2.1.31) (Beta-G1) 1.635 2 CAH12_HUMAN Carbonic anhydrase 12 (EC 4.2.1.1) (Carbonic anhydrase XII) (CA-XII) (Carbonate dehydratase XII) (Tumor antigen HOM-RCC-3.1.3) 1.635 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 1.635 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 1.635 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 1.568 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 1.568 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 1.543 4 HCDH_HUMAN Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial (HCDH) (EC 1.1.1.35) (Short-chain 3-hydroxyacyl-CoA dehydrogenase) (Medium and short-chain L-3-hydroxyacyl-coenzyme A dehydrogenase) 1.519 3 EST1_HUMAN Liver carboxylesterase 1 (EC 3.1.1.1) (Acyl-coenzyme A:cholesterol acyltransferase) (ACAT) (Monocyte/macrophage serine esterase) (HMSE) (Serine esterase 1) (Brain carboxylesterase hBr1) (Triacylglycerol hydrolase) (TGH) (Egasyn) (Retinyl ester hydrolase) (REH) (Cocaine carboxylesterase) 1.492 1 NDUS1_HUMAN NADH-ubiquinone oxidoreductase 75 kDa subunit, mitochondrial (EC 1.6.5.3) (EC 1.6.99.3) (Complex I-75kD) (CI-75kD) 1.484 3 SAHH_HUMAN Adenosylhomocysteinase (AdoHcyase) (EC 3.3.1.1) (S-adenosyl-L-homocysteine hydrolase) 1.474 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 1.454 5 GLTP_HUMAN Glycolipid transfer protein (GLTP) 1.451 2 AASS_HUMAN Alpha-aminoadipic semialdehyde synthase, mitochondrial (LKR/SDH) [Includes: Lysine ketoglutarate reductase (LKR) (LOR) (EC 1.5.1.8), Saccharopine dehydrogenase (SDH) (EC 1.5.1.9)] 1.446 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 1.446 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 1.441 1 GALK1_HUMAN Galactokinase (EC 2.7.1.6) (Galactose kinase) 1.434 2 VKORL_HUMAN Vitamin K epoxide reductase complex subunit 1-like protein 1 (VKORC1-like protein 1) 1.434 6 VKOR1_HUMAN Vitamin K epoxide reductase complex subunit 1 (EC 1.1.4.1) (Vitamin K1 2,3-epoxide reductase subunit 1) 1.358 3 AGAL_HUMAN Alpha-galactosidase A (EC 3.2.1.22) (Alpha-D-galactoside galactohydrolase) (Alpha-D-galactosidase A) (Melibiase) (Agalsidase) 1.341 1 NU5M_HUMAN NADH-ubiquinone oxidoreductase chain 5 (EC 1.6.5.3) (NADH dehydrogenase subunit 5) 1.34 1 NDUV1_HUMAN NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial (EC 1.6.5.3) (EC 1.6.99.3) (NADH-ubiquinone oxidoreductase 51 kDa subunit) (Complex I-51kD) (CI-51kD) (NADH dehydrogenase flavoprotein 1) 1.34 1 UGDH_HUMAN UDP-glucose 6-dehydrogenase (UDP-Glc dehydrogenase) (UDP-GlcDH) (UDPGDH) (EC 1.1.1.22) 1.314 5 FGF2_HUMAN Heparin-binding growth factor 2 (HBGF-2) (Basic fibroblast growth factor) (BFGF) 1.314 1 FGF4_HUMAN Fibroblast growth factor 4 (FGF-4) (Heparin secretory-transforming protein 1) (HSTF-1) (HST-1) (HST) (Transforming protein KS3) (Heparin-binding growth factor 4) (HBGF-4) 1.314 5 FGF1_HUMAN Heparin-binding growth factor 1 (HBGF-1) (Acidic fibroblast growth factor) (aFGF) (Beta-endothelial cell growth factor) (ECGF-beta) 1.262 2 ZA2G_HUMAN Zinc-alpha-2-glycoprotein (Zn-alpha-2-glycoprotein) (Zn-alpha-2-GP) 1.247 1 INSR_HUMAN Insulin receptor (IR) (EC 2.7.10.1) (CD antigen CD220) [Cleaved into: Insulin receptor subunit alpha, Insulin receptor subunit beta] 1.247 3 IGF1R_HUMAN Insulin-like growth factor 1 receptor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD antigen CD221) [Cleaved into: Insulin-like growth factor 1 receptor alpha chain, Insulin-like growth factor 1 receptor beta chain] 1.246 7 LYAM3_HUMAN P-selectin (Granule membrane protein 140) (GMP-140) (Platelet activation dependent granule-external membrane protein) (PADGEM) (Leukocyte-endothelial cell adhesion molecule 3) (LECAM3) (CD62 antigen-like family member P) (CD antigen CD62P) 1.246 3 LYAM2_HUMAN E-selectin (Endothelial leukocyte adhesion molecule 1) (ELAM-1) (Leukocyte-endothelial cell adhesion molecule 2) (LECAM2) (CD62 antigen-like family member E) (CD antigen CD62E) 1.209 2 NUDT9_HUMAN ADP-ribose pyrophosphatase, mitochondrial (EC 3.6.1.13) (ADP-ribose diphosphatase) (Adenosine diphosphoribose pyrophosphatase) (ADPR-PPase) (ADP-ribose phosphohydrolase) (Nucleoside diphosphate-linked moiety X motif 9) (Nudix motif 9) 1.184 2 G3P_HUMAN Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) (EC 1.2.1.12) 1.184 1 G3PT_HUMAN Glyceraldehyde-3-phosphate dehydrogenase, testis-specific (EC 1.2.1.12) (Spermatogenic glyceraldehyde-3-phosphate dehydrogenase) (Spermatogenic cell-specific glyceraldehyde 3-phosphate dehydrogenase 2) (GAPDH-2) 1.171 1 KPYM_HUMAN Pyruvate kinase isozymes M1/M2 (EC 2.7.1.40) (Pyruvate kinase muscle isozyme) (Pyruvate kinase 2/3) (Cytosolic thyroid hormone-binding protein) (CTHBP) (Thyroid hormone-binding protein 1) (THBP1) (Opa-interacting protein 3) (OIP-3) (p58) (Tumor M2-PK) 1.171 3 KPYR_HUMAN Pyruvate kinase isozymes R/L (EC 2.7.1.40) (R-type/L-type pyruvate kinase) (Red cell/liver pyruvate kinase) (Pyruvate kinase 1) 1.164 6 NMDE1_HUMAN Glutamate [NMDA] receptor subunit epsilon-1 (N-methyl D-aspartate receptor subtype 2A) (NMDAR2A) (NR2A) (hNR2A) 1.164 6 NMDE2_HUMAN Glutamate [NMDA] receptor subunit epsilon-2 (N-methyl D-aspartate receptor subtype 2B) (NMDAR2B) (NR2B) (N-methyl-D-aspartate receptor subunit 3) (hNR3) (NR3) 1.164 4 NMDE3_HUMAN Glutamate [NMDA] receptor subunit epsilon-3 (N-methyl D-aspartate receptor subtype 2C) (NMDAR2C) (NR2C) 1.138 5 ADH1A_HUMAN Alcohol dehydrogenase 1A (EC 1.1.1.1) (Alcohol dehydrogenase subunit alpha) #### component 11: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.334 13 SUB588 N-C:C-O-[#1] 0.28 14 SUB437 C(-C)(-H)(=O) 0.236 23 SUB498 O-C:C:N 0.192 30 SUB449 C(-H)(=O) 0.161 51 SUB462 O-C-C=N 0.161 43 SUB544 O-C:C-N 0.111 122 SUB408 O(~C)(~P) 0.105 149 SUB457 P(-O)(=O) 0.105 149 SUB426 P=O 0.104 150 SUB412 P(~O)(~O) 0.104 150 SUB315 O-P 0.102 151 SUB31 >= 1 P 0.095 333 SUB682 O-C-C-C-C-O 0.092 67 SUB626 O=C-C:C-O 0.083 212 SUB643 O-C-C-C=O 0.083 212 SUB582 O=C-C-C-O 0.076 860 SUB347 C(~C)(~H)(~O) 0.076 150 SUB687 O=C-C-C-C-O 0.076 403 SUB540 N=C-C-[#1] 0.074 401 SUB683 O-C-C-C-C-N 0.072 201 SUB704 O-C-C-C-C-C(N)-C 0.067 296 SUB578 C:C-N-C:C 0.065 230 SUB373 C(~H)(:C)(:N) 0.065 178 SUB591 C-C:C-O-[#1] 0.064 14 SUB707 O=C-C-C-C-C(=O)-C 0.062 241 SUB436 C(-C)(-H)(=N) 0.061 641 SUB567 O-C-C-N 0.061 1819 SUB345 C(~C)(~H) 0.061 1266 SUB346 C(~C)(~H)(~N) 0.058 449 SUB639 O-C-C-C-N 0.057 66 SUB534 S-C:C-N 0.057 192 SUB538 O=C-C-O 0.057 1324 SUB366 C(~H)(~N) 0.057 192 SUB463 O-C-C=O 0.054 1515 SUB15 >= 1 N 0.054 959 SUB367 C(~H)(~O) 0.054 34 SUB730 Nc1ccc(Cl)cc1 0.054 34 SUB793 NC1CCC(Cl)CC1 0.053 1501 SUB286 C-N 0.052 1488 SUB352 C(~C)(~N) 0.052 433 SUB432 C(-C)(-C)(=N) 0.052 212 SUB686 O=C-C-C-C-N 0.051 160 SUB338 C(~C)(~C)(~C)(~O) 0.05 117 SUB706 O=C-C-C-C-C(O)-C 0.049 24 SUB475 S:C:C:N 0.049 197 SUB694 O=C-C-C-C-C-O 0.049 666 SUB496 C-N-C:C 0.049 475 SUB556 N=C-C=C 0.048 610 SUB601 N-C:C:C-C 0.047 1009 SUB407 O(~C)(~H) 0.047 768 SUB629 C-N-C-C:C 0.047 90 SUB606 O=C-C-O-C 0.047 84 SUB253 >= 1 unsaturated non-aromatic carbon-only ring size 10 0.046 527 SUB572 [#1]-C-O-[#1] 0.045 13 SUB769 Sc1c(Cl)cccc1 0.045 1834 SUB1 >= 4 H 0.045 171 SUB551 Cl-C-C-C 0.045 169 SUB592 Cl-C-C-C-C 0.045 13 SUB832 SC1C(Cl)CCCC1 0.044 783 SUB634 N-C-C:C-C 0.044 910 SUB618 C-C-C-O-[#1] 0.044 13 SUB119 >= 1 saturated or aromatic heteroatom-containing ring size 3 0.044 129 SUB183 >= 1 unsaturated non-aromatic carbon-only ring size 6 0.044 12 SUB867 OC1C(O)CCC1 0.044 44 SUB831 SC1C(N)CCCC1 0.044 940 SUB608 N-C-C-C:C 0.044 635 SUB666 N-C:C-C-C 0.043 46 SUB231 >= 1 saturated or aromatic heteroatom-containing ring size 8 0.043 556 SUB181 >= 1 saturated or aromatic nitrogen-containing ring size 6 0.043 43 SUB768 Sc1c(N)cccc1 0.042 813 SUB21 >= 4 O 0.042 156 SUB504 Cl-C:C-[#1] 0.042 52 SUB802 CC1CC(Cl)CCC1 0.042 567 SUB454 N(-C)(=C) 0.041 429 SUB507 C-C:N:C 0.041 429 SUB473 C:N:C-C 0.041 290 SUB446 C(-H)(-N)(=C) 0.041 159 SUB502 Cl-C:C-C 0.041 43 SUB509 S=C-N-C 0.041 157 SUB599 Cl-C:C:C-C 0.04 943 SUB465 N-C-C=C 0.04 430 SUB483 C:N-C:C 0.04 525 SUB660 O-C-C-N-C 0.04 1085 SUB657 C-C-N-C-C 0.039 443 SUB404 N(:C)(:C) 0.039 386 SUB358 C(~C)(:C)(:N) 0.038 12 SUB746 Sc1cc(S)ccc1 0.038 98 SUB840 CC1CC(C)CC1 0.038 649 SUB658 C-N-C:C-C 0.038 649 SUB586 C-C:C-N-C 0.038 12 SUB809 SC1CC(S)CCC1 0.038 162 SUB363 C(~Cl)(:C) 0.037 624 SUB713 C-C(C)-C(C)-C 0.036 198 SUB38 >= 1 Cl 0.036 103 SUB214 >= 1 any ring size 7 0.036 15 SUB727 Sc1ccc(Cl)cc1 0.036 37 SUB632 O-C:C-O-[#1] 0.036 574 SUB443 C(-C)(=N) 0.036 356 SUB703 O-C-C-C-C-C-N-C 0.036 15 SUB790 SC1CCC(Cl)CC1 # positive weight on protein domain 0.301 19 PF00155 Aminotransferase class I and II 0.284 16 PF00282 Pyridoxal-dependent decarboxylase conserved domain 0.281 11 PF00266 Aminotransferase class-V 0.201 8 PF00464 Serine hydroxymethyltransferase 0.187 5 PF00291 Pyridoxal-phosphate dependent enzyme 0.183 2 PF01063 Aminotransferase class IV 0.183 6 PF00202 Aminotransferase class-III 0.181 5 PF00343 Carbohydrate phosphorylase 0.142 2 PF00278 Pyridoxal-dependent decarboxylase, C-terminal sheet domain 0.142 2 PF02784 Pyridoxal-dependent decarboxylase, pyridoxal binding domain 0.137 2 PF00191 Annexin 0.126 1 PF02155 Glucocorticoid receptor 0.118 1 PF00294 pfkB family carbohydrate kinase 0.11 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.11 12 PF03953 Tubulin C-terminal domain 0.097 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.079 1 PF10590 Pyridoxine 5"-phosphate oxidase C-terminal dimerisation region 0.079 1 PF01243 Pyridoxamine 5"-phosphate oxidase 0.079 1 PF03073 TspO/MBR family 0.078 1 PF01202 Shikimate kinase 0.076 1 PF03476 MOSC N-terminal beta barrel domain 0.076 1 PF03473 MOSC domain 0.076 1 PF05889 Soluble liver antigen/liver pancreas antigen (SLA/LP autoantigen), 0.075 1 PF07706 Aminotransferase ubiquitination site 0.074 1 PF01168 Alanine racemase, N-terminal domain 0.074 3 PF08403 Amino acid permease N-terminal 0.073 1 PF02971 Formiminotransferase domain 0.073 1 PF04961 Formiminotransferase-cyclodeaminase 0.073 1 PF02347 Glycine cleavage system P-protein 0.073 1 PF01212 Beta-eliminating lyase 0.073 1 PF07837 Formiminotransferase domain, N-terminal subdomain 0.072 1 PF01735 Lysophospholipase catalytic domain 0.071 1 PF01053 Cys/Met metabolism PLP-dependent enzyme 0.07 2 PF02254 TrkA-N domain 0.07 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.061 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.048 1 PF02267 ADP-ribosyl cyclase 0.048 3 PF00135 Carboxylesterase 0.047 2 PF08674 Acetylcholinesterase tetramerisation domain 0.046 1 PF00348 Polyprenyl synthetase 0.042 1 PF02223 Thymidylate kinase 0.039 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.039 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.037 1 PF01596 O-methyltransferase 0.036 1 PF08035 Opioids neuropeptide 0.036 4 PF00229 TNF(Tumour Necrosis Factor), family 0.036 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.036 1 PF00976 Corticotropin ACTH domain 0.031 8 PF00079 Serpin (serine protease inhibitor), 0.031 1 PF00342 Phosphoglucose isomerase 0.03 6 PF00168 C2 domain 0.029 1 PF02394 Interleukin-1 propeptide 0.029 1 PF00340 Interleukin-1 / 18 0.028 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.025 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.023 4 PF01467 Cytidylyltransferase 0.021 1 PF01182 Glucosamine-6-phosphate isomerases/6-phosphogluconolactonase 0.021 6 PF00702 haloacid dehalogenase-like hydrolase 0.02 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.02 2 PF03360 Glycosyltransferase family 43 0.02 1 PF02180 Bcl-2 homology region 4 0.018 2 PF03414 Glycosyltransferase family 6 0.017 1 PF03770 Inositol polyphosphate kinase 0.016 1 PF00097 Zinc finger, C3HC4 type (RING finger), 0.016 3 PF00128 Alpha amylase, catalytic domain 0.014 2 PF02525 Flavodoxin-like fold 0.013 1 PF01852 START domain 0.013 1 PF02038 ATP1G1/PLM/MAT8 family 0.012 1 PF01588 Putative tRNA binding domain 0.012 4 PF00042 Globin 0.01 3 PF01370 NAD dependent epimerase/dehydratase family 0.01 2 PF00341 Platelet-derived growth factor (PDGF), 0.009 1 PF00728 Glycosyl hydrolase family 20, catalytic domain 0.009 1 PF00274 Fructose-bisphosphate aldolase class-I 0.009 1 PF02173 pKID domain 0.009 1 PF02260 FATC domain 0.009 1 PF02259 FAT domain 0.009 1 PF08771 Rapamycin binding domain 0.009 1 PF02161 Progesterone receptor 0.008 1 PF05406 WGR domain 0.008 1 PF00557 Metallopeptidase family M24 0.008 1 PF00644 Poly(ADP-ribose), polymerase catalytic domain 0.008 1 PF08063 PADR1 (NUC008), domain 0.008 1 PF01687 Riboflavin kinase 0.008 3 PF00088 Trefoil (P-type), domain 0.008 1 PF02749 Quinolinate phosphoribosyl transferase, N-terminal domain 0.008 1 PF02877 Poly(ADP-ribose), polymerase, regulatory domain 0.008 1 PF00533 BRCA1 C Terminus (BRCT), domain 0.008 1 PF01729 Quinolinate phosphoribosyl transferase, C-terminal domain 0.008 2 PF03034 Phosphatidyl serine synthase 0.008 3 PF01055 Glycosyl hydrolases family 31 0.007 1 PF00975 Thioesterase domain 0.007 3 PF01842 ACT domain 0.007 1 PF00109 Beta-ketoacyl synthase, N-terminal domain 0.007 1 PF02801 Beta-ketoacyl synthase, C-terminal domain 0.007 1 PF00698 Acyl transferase domain 0.007 1 PF00328 Histidine acid phosphatase 0.007 2 PF00493 MCM2/3/5 family 0.007 2 PF00354 Pentaxin family 0.007 1 PF08659 KR domain # high scoring drugs 23.735 77 1051 (4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl dihydrogen phosphate 21.389 2 1050 3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carbaldehyde 16.921 2 1053 [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridyl]methyl dihydrogen phosphate 16.53 3 11840960 (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]hexanoic acid 16.457 1 446800 (3S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]-3-methyl-pentanoic acid 14.884 6 1054 4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol 13.947 1 5280780 [(2R,3R,5S,7R,8R,9S)-2-[(1S,3S,4R,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-tetradeca-7,9,11,13-tetraenyl]-7-[(E)-3-[2-[(1S)-3-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxy-pentanoyl]amino]-1-methyl-propyl]oxazol-4-yl]allyl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate 12.068 1 4845 6-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)pyridin-3-ol 8.267 1 122357 [(2R,3R)-2,3-dihydroxy-4-oxo-butyl] dihydrogen phosphate 7.342 1 3410 N-[2-hydroxy-5-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1-methyl-ethyl]amino]ethyl]phenyl]formamide 7.342 1 3083544 N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(1R)-2-(4-methoxyphenyl)-1-methyl-ethyl]amino]ethyl]phenyl]formamide 7.239 1 4991 (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate 6.879 2 3440 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid 6.761 1 5287544 [4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-formyl-phenyl] dihydrogen phosphate 6.65 3 688561 8-hydroxy-5-[(1R,2S)-1-hydroxy-2-(isopropylamino)butyl]-1H-quinolin-2-one 6.575 3 14181 [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 6.552 1 2350 4-[4-[(4-chlorophenyl)-(2-pyridyl)methoxy]-1-piperidyl]butanoic acid 6.493 1 5839 (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde 6.101 1 5245 [1-hydroxy-1-phosphono-2-(3-pyridyl)ethyl]phosphonic acid 6.047 2 2564 2-[(4-chlorophenyl)-(2-pyridyl)methoxy]-N,N-dimethyl-ethanamine 5.741 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 5.618 1 5281081 (E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-diethyl-prop-2-enamide 5.395 1 90334 3-benzyloxypyridin-2-amine 5.323 5 2910 3-(6-bicyclo[2.2.1]hept-2-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 5.229 12 448013 (1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione 5.188 1 3957 atadine 5.145 1 5288222 (3Z)-4-[(3R,4S,5R)-4-amino-3,5-dihydroxy-hex-1-ynyl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylene]indolin-2-one 5.086 6 4121 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 5.07 6 5560 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 5.027 1 4614 3-(4,5-diphenyloxazol-2-yl)propanoic acid 4.993 1 2165 4-[(7-chloro-4-quinolyl)amino]-2-(diethylaminomethyl)phenol 4.911 1 445993 (2S)-2-amino-3-(4-hydroxyphenyl)propanal 4.872 5 3639 6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 4.762 2 3162 N,N-dimethyl-2-[1-phenyl-1-(2-pyridyl)ethoxy]ethanamine 4.755 1 2725 3-(4-chlorophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine 4.581 1 124087 loratadine 4.563 5 2720 6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 4.531 1 11840929 4-(4-piperidyl)butanal 4.492 1 4114 9-methoxyfuro[3,2-g]chromen-7-one 4.469 2 31304 rotoxinum 4.391 1 1667 5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methyl-indole-4,7-dione 4.372 1 5391 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one 4.364 1 446156 (E,3R,5S)-7-[4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl]-3,5-dihydroxy-hept-6-enoic acid 4.31 2 123620 (9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 4.298 1 17473 (2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid 4.276 12 6440032 (3S,9Z,14S,15S,16R)-3,15-dihydroxy-2,2,10,14,16-pentamethyl-7-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-6-oxacyclohexadec-9-ene-1,5-dione 4.254 1 439265 (2S)-2-[[(2R)-2-[[hydroxy-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phosphoryl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid 4.229 1 4870 6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 4.168 1 5287476 [(3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxy-hexyl] dihydrogen phosphate 4.144 4 4748 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol 4.066 5 2343 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 4.045 1 447466 (E)-but-2-enal 4.041 10 3958 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one 3.986 1 5593 N-ethyl-3-hydroxy-2-phenyl-N-(4-pyridylmethyl)propanamide 3.984 1 5311066 dnacinolone 3.979 2 15209 randrenolide 3.977 1 3033621 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile 3.94 2 4616 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one 3.936 4 2719 N4-(7-chloro-4-quinolyl)-N1,N1-diethyl-pentane-1,4-diamine 3.904 2 443958 inonide 3.904 3 82153 nisolide 3.875 2 2726 3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine 3.874 3 4893 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2-furyl)methanone 3.871 1 191445 (2S,3R,4R)-2,3,4-trihydroxy-5-phosphonooxy-pentanoic acid 3.828 1 446113 [(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxy-hexyl] dihydrogen phosphate 3.796 2 6215 andone 3.788 1 63006 esonide 3.752 2 20469 (8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 3.745 4 938 nicotinic acid 3.724 1 39391 2-vinylbenzaldehyde 3.719 2 9642 ocinonide 3.698 1 439219 [(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate 3.685 2 636374 [(7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate 3.607 1 6447131 ecrolimus 3.584 1 1548972 (E,3S,5R)-7-[3-(4-fluorophenyl)-1-isopropyl-indol-2-yl]-3,5-dihydroxy-hept-6-enoic acid 3.561 2 31307 (8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 3.54 1 32798 [(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate 3.516 1 4680 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline 3.515 3 60700 otecan 3.496 1 6323452 hylnaloxonium 3.491 1 444033 lesonide 3.443 2 48175 [(6S,9R,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate 3.429 4 5284596 oxone 3.417 1 5284604 morphone 3.408 2 2809 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid 3.386 0 6131 [(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.379 3 4917 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine 3.378 2 7970 3-methylpyridine 3.356 6 5281021 (2Z,4S,4aS,5aR,12aS)-2-[amino(hydroxy)methylene]-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione 3.352 2 408334 [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] 2-(diethylamino)acetate 3.336 2 5281040 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid 3.334 0 593 [[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 3.316 1 5288697 3-(4-pyridyl)-3a,4-dihydroindeno[1,2-c]pyrazole 3.285 1 4761 N,N-dimethyl-3-phenyl-3-(2-pyridyl)propan-1-amine 3.233 4 3016 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one 3.226 0 439285 2-[[(2R)-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium 3.2 2 148124 etaxel 3.198 1 3922 6-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)cyclopropyl]pyridine-3-carboxylic acid 3.183 1 19861 TADINE 3.183 1 5287668 (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methyleneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol # high scoring proteins 9.089 1 MOCOS_HUMAN Molybdenum cofactor sulfurase (MoCo sulfurase) (MOS) (EC 4.4.-.-) (HMCS) 8.472 3 FTCD_HUMAN Formimidoyltransferase-cyclodeaminase (Formiminotransferase-cyclodeaminase) (FTCD) (LCHC1) [Includes: Glutamate formimidoyltransferase (EC 2.1.2.5) (Glutamate formiminotransferase) (Glutamate formyltransferase), Formimidoyltetrahydrofolate cyclodeaminase (EC 4.3.1.4) (Formiminotetrahydrofolate cyclodeaminase)] 7.741 2 ADC_HUMAN Arginine decarboxylase (ARGDC) (ADC) (EC 4.1.1.19) (Ornithine decarboxylase-like protein) (ODC-paralogue) (ODC-p) 7.741 3 DCOR_HUMAN Ornithine decarboxylase (ODC) (EC 4.1.1.17) 6.278 2 THNSL_HUMAN nil 6.124 3 PNPO_HUMAN Pyridoxine-5'-phosphate oxidase (EC 1.4.3.5) (Pyridoxamine-phosphate oxidase) 5.709 2 GCSP_HUMAN Glycine dehydrogenase [decarboxylating], mitochondrial (EC 1.4.4.2) (Glycine decarboxylase) (Glycine cleavage system P protein) 5.605 4 ATTY_HUMAN Tyrosine aminotransferase (TAT) (EC 2.6.1.5) (L-tyrosine:2-oxoglutarate aminotransferase) 5.052 6 BCAT1_HUMAN Branched-chain-amino-acid aminotransferase, cytosolic (BCAT(c)) (EC 2.6.1.42) (Protein ECA39) 5.052 8 BCAT2_HUMAN Branched-chain-amino-acid aminotransferase, mitochondrial (BCAT(m)) (EC 2.6.1.42) (Placental protein 18) (PP18) 4.608 2 PDXK_HUMAN Pyridoxal kinase (EC 2.7.1.35) (Pyridoxine kinase) 4.24 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 4.06 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 3.814 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 3.814 1 ANXA3_HUMAN Annexin A3 (Annexin-3) (Annexin III) (Lipocortin III) (Placental anticoagulant protein III) (PAP-III) (35-alpha calcimedin) (Inositol 1,2-cyclic phosphate 2-phosphohydrolase) 3.585 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 3.585 1 Q5SQR9_HUMAN nil 3.417 6 CBS_HUMAN Cystathionine beta-synthase (EC 4.2.1.22) (Serine sulfhydrase) (Beta-thionase) 3.354 2 KYNU_HUMAN Kynureninase (EC 3.7.1.3) (L-kynurenine hydrolase) 3.354 6 SPYA_HUMAN Serine--pyruvate aminotransferase (SPT) (EC 2.6.1.51) (Alanine--glyoxylate aminotransferase) (AGT) (EC 2.6.1.44) 3.354 1 Q7L670_HUMAN nil 3.354 1 Q9UJX1_HUMAN Alanine-glyoxylate aminotransferase homolog 3.354 1 Q9BXA1_HUMAN Hepatic peroxysomal alanine:glyoxylate aminotransferase (Fragment) 3.354 1 Q59FK2_HUMAN Selenocysteine lyase variant (Fragment) 3.354 3 NFS1_HUMAN Cysteine desulfurase, mitochondrial (EC 2.8.1.7) 3.354 3 SERC_HUMAN Phosphoserine aminotransferase (EC 2.6.1.52) (Phosphohydroxythreonine aminotransferase) (PSAT) 3.354 1 Q5T7G6_HUMAN nil 3.354 1 Q9NZR7_HUMAN nil 3.322 8 PA24A_HUMAN Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase), Lysophospholipase (EC 3.1.1.5)] 3.312 2 SDHL_HUMAN L-serine dehydratase/L-threonine deaminase (EC 4.3.1.17) (L-serine deaminase) (SDH) (L-threonine dehydratase) (TDH) (EC 4.3.1.19) 3.312 2 SRR_HUMAN Serine racemase (EC 5.1.1.18) 3.312 1 SDSL_HUMAN Serine dehydratase-like (Serine dehydratase 2) (SDH 2) (EC 4.3.1.17) (L-serine deaminase) (L-threonine dehydratase) (TDH) (EC 4.3.1.19) (L-serine dehydratase/L-threonine deaminase) 3.214 1 PYGB_HUMAN Glycogen phosphorylase, brain form (EC 2.4.1.1) 3.214 11 PYGL_HUMAN Glycogen phosphorylase, liver form (EC 2.4.1.1) 3.214 1 Q5JWL9_HUMAN Phosphorylase (EC 2.4.1.1) (Fragment) 3.214 1 PYGM_HUMAN Glycogen phosphorylase, muscle form (EC 2.4.1.1) (Myophosphorylase) 3.214 1 Q59GM9_HUMAN Phosphorylase (EC 2.4.1.1) (Fragment) 3.119 19 BZRP_HUMAN nil 2.997 1 SPCS_HUMAN O-phosphoseryl-tRNA(Sec) selenium transferase (EC 2.9.1.2) (Selenocysteine synthase) (Sec synthase) (Selenocysteinyl-tRNA(Sec) synthase) (Sep-tRNA:Sec-tRNA synthase) (SepSecS) (UGA suppressor tRNA-associated protein) (tRNA(Ser/Sec)-associated antigenic protein) (Liver-pancreas antigen) (LP) (Soluble liver antigen) (SLA) (SLA/LP autoantigen) (SLA-p35) 2.974 1 Q6IAV9_HUMAN nil 2.974 9 GABT_HUMAN 4-aminobutyrate aminotransferase, mitochondrial (EC 2.6.1.19) (Gamma-amino-N-butyrate transaminase) (GABA transaminase) (GABA-T) (GABA aminotransferase) (GABA-AT) (L-AIBAT) ((S)-3-amino-2-methylpropionate transaminase) (EC 2.6.1.22) 2.974 1 Q59HE2_HUMAN Ornithine aminotransferase variant (Fragment) 2.974 2 AT2L2_HUMAN Alanine--glyoxylate aminotransferase 2-like 2 (EC 2.6.1.-) 2.974 4 OAT_HUMAN Ornithine aminotransferase, mitochondrial (EC 2.6.1.13) (Ornithine--oxo-acid aminotransferase) [Cleaved into: Ornithine aminotransferase, hepatic form, Ornithine aminotransferase, renal form] 2.974 4 AGT2_HUMAN Alanine--glyoxylate aminotransferase 2, mitochondrial (AGT 2) (EC 2.6.1.44) ((R)-3-amino-2-methylpropionate--pyruvate transaminase) (EC 2.6.1.40) (Beta-alanine-pyruvate aminotransferase) (Beta-ALAAT II) (D-AIBAT) 2.94 2 PROSC_HUMAN Proline synthetase co-transcribed bacterial homolog protein 2.84 3 DDC_HUMAN Aromatic-L-amino-acid decarboxylase (AADC) (EC 4.1.1.28) (DOPA decarboxylase) (DDC) 2.84 1 Q6ZQY3_HUMAN nil 2.84 1 DCE2_HUMAN Glutamate decarboxylase 2 (EC 4.1.1.15) (Glutamate decarboxylase 65 kDa isoform) (65 kDa glutamic acid decarboxylase) (GAD-65) 2.84 2 DCE1_HUMAN Glutamate decarboxylase 1 (EC 4.1.1.15) (Glutamate decarboxylase 67 kDa isoform) (67 kDa glutamic acid decarboxylase) (GAD-67) 2.84 1 Q5W5T9_HUMAN Putative L-Dopa decarboxylase (Fragment) 2.84 1 Q8IVA8_HUMAN Glutamate decarboxylase 1 (Brain, 67kDa) 2.84 1 Q6P996_HUMAN nil 2.84 1 Q9Y602_HUMAN Cysteine sulfinic acid decarboxylase-related protein 1 (Cysteine sulfinic acid decarboxylase, isoform CRA_c) 2.84 1 Q5VZ30_HUMAN Glutamate decarboxylase 2 (Pancreatic islets and brain, 65kDa) (Glutamate decarboxylase 2 (Pancreatic islets and brain, 65kDa), isoform CRA_b) 2.84 2 DCHS_HUMAN Histidine decarboxylase (HDC) (EC 4.1.1.22) 2.84 1 SGPL1_HUMAN Sphingosine-1-phosphate lyase 1 (SP-lyase 1) (SPL 1) (hSPL) (EC 4.1.2.27) (Sphingosine-1-phosphate aldolase) 2.84 2 CSAD_HUMAN Cysteine sulfinic acid decarboxylase (EC 4.1.1.29) (Cysteine-sulfinate decarboxylase) (Sulfinoalanine decarboxylase) 2.84 1 Q96JQ3_HUMAN P-selectin cytoplasmic tail-associated protein (PCAP) 2.84 1 Q6IBS8_HUMAN DDC protein 2.84 1 Q9UGI5_HUMAN Glutamic acid decarboxylase (EC 4.1.1.15) (Fragment) 2.84 1 Q49AK1_HUMAN GAD1 protein 2.833 3 Q8N1A5_HUMAN Serine hydroxymethyltransferase (EC 2.1.2.1) 2.833 3 Q5BJF5_HUMAN Serine hydroxymethyltransferase (EC 2.1.2.1) (Fragment) 2.833 4 GLYC_HUMAN Serine hydroxymethyltransferase, cytosolic (SHMT) (EC 2.1.2.1) (Serine methylase) (Glycine hydroxymethyltransferase) 2.833 1 Q53ET7_HUMAN Serine hydroxymethyltransferase (EC 2.1.2.1) (Fragment) 2.833 2 Q96HY0_HUMAN nil 2.833 3 Q53ET4_HUMAN Serine hydroxymethyltransferase (EC 2.1.2.1) (Fragment) 2.833 3 Q5HYG8_HUMAN Serine hydroxymethyltransferase (EC 2.1.2.1) 2.833 3 GLYM_HUMAN Serine hydroxymethyltransferase, mitochondrial (SHMT) (EC 2.1.2.1) (Serine methylase) (Glycine hydroxymethyltransferase) 2.832 2 CGL_HUMAN Cystathionine gamma-lyase (EC 4.4.1.1) (Gamma-cystathionase) 2.766 2 AADAT_HUMAN Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (KAT/AadAT) (EC 2.6.1.7) (Kynurenine aminotransferase II) (Kynurenine--oxoglutarate aminotransferase II) (Kynurenine--oxoglutarate transaminase II) (2-aminoadipate transaminase) (EC 2.6.1.39) (2-aminoadipate aminotransferase) (Alpha-aminoadipate aminotransferase) (AadAT) 2.766 2 LCB1_HUMAN nil 2.766 3 Q2TU84_HUMAN Aspartate aminotransferase (EC 2.6.1.1) 2.766 3 ALAT2_HUMAN Alanine aminotransferase 2 (ALT2) (EC 2.6.1.2) (Glutamic--pyruvic transaminase 2) (Glutamate pyruvate transaminase 2) (GPT 2) (Glutamic--alanine transaminase 2) 2.766 1 CT038_HUMAN nil 2.766 2 Q53FL3_HUMAN nil 2.766 2 LCB2_HUMAN nil 2.766 2 HEM1_HUMAN 5-aminolevulinate synthase, nonspecific, mitochondrial (ALAS-H) (EC 2.3.1.37) (5-aminolevulinic acid synthase 1) (Delta-aminolevulinate synthase 1) (Delta-ALA synthase 1) 2.766 3 ALAT1_HUMAN Alanine aminotransferase 1 (ALT1) (EC 2.6.1.2) (Glutamic--pyruvic transaminase 1) (Glutamate pyruvate transaminase 1) (GPT 1) (Glutamic--alanine transaminase 1) 2.766 1 Q8N6H3_HUMAN Aminolevulinate, delta-, synthase 2 2.766 1 Q96QU6_HUMAN nil 2.766 3 AATM_HUMAN Aspartate aminotransferase, mitochondrial (mAspAT) (EC 2.6.1.1) (Transaminase A) (Glutamate oxaloacetate transaminase 2) (Fatty acid-binding protein) (FABP-1) (Plasma membrane-associated fatty acid-binding protein) (FABPpm) 2.766 2 KBL_HUMAN 2-amino-3-ketobutyrate coenzyme A ligase, mitochondrial (AKB ligase) (EC 2.3.1.29) (Glycine acetyltransferase) (Aminoacetone synthase) 2.766 1 HEM0_HUMAN 5-aminolevulinate synthase, erythroid-specific, mitochondrial (ALAS-E) (EC 2.3.1.37) (5-aminolevulinic acid synthase 2) (Delta-aminolevulinate synthase 2) (Delta-ALA synthase 2) 2.766 2 KAT3_HUMAN Kynurenine--oxoglutarate transaminase 3 (EC 2.6.1.7) (Kynurenine--oxoglutarate transaminase III) (Kynurenine aminotransferase III) (KATIII) (Cysteine-S-conjugate beta-lyase 2) (EC 4.4.1.13) 2.766 5 KAT1_HUMAN Kynurenine--oxoglutarate transaminase 1 (EC 2.6.1.7) (Kynurenine--oxoglutarate transaminase I) (Kynurenine aminotransferase I) (KATI) (Glutamine--phenylpyruvate transaminase) (EC 2.6.1.64) (Glutamine transaminase K) (GTK) (Cysteine-S-conjugate beta-lyase) (EC 4.4.1.13) 2.766 4 AATC_HUMAN Aspartate aminotransferase, cytoplasmic (EC 2.6.1.1) (Transaminase A) (Glutamate oxaloacetate transaminase 1) 2.766 1 Q5JAM2_HUMAN Aminolevulinate, delta-, synthase 1, isoform CRA_a (Migration-inducing protein 4) (cDNA, FLJ92941, Homo sapiens aminolevulinate, delta-, synthase 1 (ALAS1), nuclear gene encoding mitochondrial protein, mRNA) 2.545 2 TBA6_HUMAN nil 2.545 2 TBB3_HUMAN Tubulin beta-3 chain (Tubulin beta-III) (Tubulin beta-4 chain) 2.545 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 2.545 2 TBA1_HUMAN nil 2.545 6 TBB2_HUMAN nil 2.545 6 TBB1_HUMAN Tubulin beta-1 chain 2.545 2 TBAK_HUMAN nil 2.545 2 TBA3_HUMAN nil 2.545 2 TBB4_HUMAN Tubulin beta-4 chain (Tubulin 5 beta) 2.545 2 TBA2_HUMAN nil 2.545 2 TBB4Q_HUMAN Putative tubulin beta-4q chain #### component 12: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.169 2 SUB60 >= 1 Co 0.116 1234 SUB517 [#1]-C=C-[#1] 0.102 5 SUB172 >= 5 any ring size 5 0.099 127 SUB564 O-C-O-C 0.099 127 SUB662 O-C-O-C-C 0.094 37 SUB771 Nc1c(N)cccc1 0.094 37 SUB834 NC1C(N)CCCC1 0.092 6 SUB479 S-C=N-[#1] 0.085 62 SUB158 >= 3 any ring size 5 0.085 1559 SUB179 >= 1 any ring size 6 0.084 1331 SUB600 [#1]-C-C=C-[#1] 0.082 1488 SUB680 C-C-C-C-C-C 0.081 384 SUB673 O=C-C=C-[#1] 0.078 49 SUB161 >= 3 saturated or aromatic heteroatom-containing ring size 5 0.078 80 SUB348 C(~C)(~H)(~O)(~O) 0.078 1375 SUB435 C(-C)(-H)(=C) 0.076 364 SUB663 O-C-C-O-C 0.076 89 SUB368 C(~H)(~O)(~O) 0.073 411 SUB640 O-C-C-C-O 0.069 117 SUB706 O=C-C-C-C-C(O)-C 0.069 49 SUB23 >= 16 O 0.068 333 SUB682 O-C-C-C-C-O 0.067 1426 SUB447 C(-H)(=C) 0.067 10 SUB469 O=S-C-N 0.066 245 SUB22 >= 8 O 0.064 1 SUB137 >= 2 any ring size 4 0.064 446 SUB568 O-C-C-O 0.064 1 SUB140 >= 2 saturated or aromatic heteroatom-containing ring size 4 0.062 1372 SUB641 C=C-C-C-C 0.062 1275 SUB180 >= 1 saturated or aromatic carbon-only ring size 6 0.061 1657 SUB583 C-C-C-C-C 0.06 1387 SUB491 C-C-C=C 0.06 1387 SUB557 C=C-C-C 0.06 32 SUB165 >= 4 any ring size 5 0.059 78 SUB611 C-O-C-O-C 0.058 90 SUB606 O=C-C-O-C 0.057 527 SUB572 [#1]-C-O-[#1] 0.056 1361 SUB679 C-C-C=C-C 0.056 1376 SUB525 C-C=C-C 0.056 1361 SUB661 C-C=C-C-C 0.055 122 SUB408 O(~C)(~P) 0.055 730 SUB693 O=C-C-C-C-C-C 0.054 401 SUB683 O-C-C-C-C-N 0.053 544 SUB554 O=C-C=C 0.053 205 SUB387 C(:C)(:C)(:N) 0.052 70 SUB32 >= 2 P 0.052 474 SUB672 O=C-C=C-C 0.051 602 SUB615 C-C-O-C-C 0.051 10 SUB36 >= 4 S 0.051 567 SUB340 C(~C)(~C)(~H)(~O) 0.05 151 SUB31 >= 1 P 0.05 1242 SUB431 C(-C)(-C)(=C) 0.05 234 SUB820 CC1C(O)CCCC1 0.05 753 SUB406 O(~C)(~C) 0.05 51 SUB18 >= 8 N 0.05 1176 SUB372 C(~H)(:C)(:C) 0.049 679 SUB705 O=C-C-C-C-C-C-C 0.048 150 SUB412 P(~O)(~O) 0.048 149 SUB457 P(-O)(=O) 0.048 813 SUB21 >= 4 O 0.048 150 SUB315 O-P 0.048 3 SUB52 >= 1 Al 0.048 149 SUB426 P=O 0.048 12 SUB867 OC1C(O)CCC1 0.048 340 SUB664 O-C-C-O-[#1] 0.046 1041 SUB186 >= 2 any ring size 6 0.045 97 SUB25 >= 2 F 0.045 1 SUB330 C(~Br)(~H) 0.045 3 SUB49 >= 4 I 0.044 57 SUB337 C(~C)(~C)(~C)(~N) 0.044 1177 SUB619 C:C-C-C:C 0.044 59 SUB781 CC1CCC(Cl)CC1 0.044 15 SUB552 Cl-C-C-O 0.044 449 SUB639 O-C-C-C-N 0.043 322 SUB4 >= 32 H 0.043 65 SUB364 C(~F)(~F) 0.043 1257 SUB684 N-C-C-C-C-C 0.042 940 SUB608 N-C-C-C:C 0.041 1193 SUB604 C-C:C:C-C 0.041 959 SUB367 C(~H)(~O) 0.041 3 SUB66 >= 1 As 0.041 1197 SUB579 C-C:C-C:C 0.04 12 SUB828 OC1C(Cl)CCCC1 0.039 53 SUB722 Oc1ccc(N)cc1 0.039 15 SUB203 >= 4 saturated or aromatic heteroatom-containing ring size 6 0.039 930 SUB690 O-C-C-C-C-C-C 0.039 110 SUB738 Cc1cc(N)ccc1 0.039 23 SUB130 >= 1 any ring size 4 0.038 1205 SUB553 C:C-C:C 0.038 860 SUB347 C(~C)(~H)(~O) 0.038 131 SUB14 >= 32 C 0.037 37 SUB196 >= 3 saturated or aromatic heteroatom-containing ring size 6 0.037 129 SUB183 >= 1 unsaturated non-aromatic carbon-only ring size 6 0.037 283 SUB259 >= 2 hetero-aromatic rings 0.036 5 SUB562 Cl-C-C=O 0.036 1209 SUB596 C:C-C-C-C 0.036 1819 SUB345 C(~C)(~H) 0.036 1206 SUB669 C-C:C-C-C 0.036 25 SUB168 >= 4 saturated or aromatic heteroatom-containing ring size 5 0.036 622 SUB503 N-C=C-[#1] # positive weight on protein domain 0.163 2 PF00191 Annexin 0.162 4 PF03098 Animal haem peroxidase 0.148 2 PF01122 Eukaryotic cobalamin-binding protein 0.136 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.136 1 PF00576 HIUase/Transthyretin family 0.131 2 PF00273 Serum albumin family 0.129 1 PF02155 Glucocorticoid receptor 0.125 8 PF00079 Serpin (serine protease inhibitor), 0.105 1 PF03308 ArgK protein 0.105 1 PF01642 Methylmalonyl-CoA mutase 0.105 1 PF01923 Cobalamin adenosyltransferase 0.103 2 PF02310 B12 binding domain 0.098 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.097 4 PF00689 Cation transporting ATPase, C-terminus 0.097 4 PF00690 Cation transporter/ATPase, N-terminus 0.097 9 PF00209 Sodium:neurotransmitter symporter family 0.095 1 PF01735 Lysophospholipase catalytic domain 0.087 5 PF00122 E1-E2 ATPase 0.085 2 PF03414 Glycosyltransferase family 6 0.084 29 PF00520 Ion transport protein 0.081 8 PF06512 Sodium ion transport-associated 0.08 6 PF00702 haloacid dehalogenase-like hydrolase 0.078 1 PF09396 Thrombin light chain 0.073 3 PF00128 Alpha amylase, catalytic domain 0.07 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.069 27 PF00089 Trypsin 0.065 4 PF00431 CUB domain 0.063 20 PF00067 Cytochrome P450 0.055 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.054 28 PF00106 short chain dehydrogenase 0.052 6 PF00248 Aldo/keto reductase family 0.049 2 PF00989 PAS fold 0.048 3 PF00167 Fibroblast growth factor 0.045 3 PF00027 Cyclic nucleotide-binding domain 0.044 10 PF07645 Calcium-binding EGF domain 0.044 3 PF00147 Fibrinogen beta and gamma chains, C-terminal globular domain 0.044 3 PF08702 Fibrinogen alpha/beta chain family 0.042 2 PF01126 Heme oxygenase 0.041 1 PF02965 Vitamin B12 dependent methionine synthase, activation domain 0.041 1 PF00809 Pterin binding enzyme 0.041 1 PF02607 B12 binding domain 0.041 9 PF00084 Sushi domain (SCR repeat), 0.04 6 PF00168 C2 domain 0.039 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.039 2 PF02254 TrkA-N domain 0.039 2 PF07884 Vitamin K epoxide reductase family 0.039 6 PF00051 Kringle domain 0.038 7 PF01007 Inward rectifier potassium channel 0.037 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.037 1 PF01268 Formate--tetrahydrofolate ligase 0.037 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.036 2 PF02525 Flavodoxin-like fold 0.035 6 PF00175 Oxidoreductase NAD-binding domain 0.035 1 PF12179 I-kappa-kinase-beta NEMO binding domain 0.034 1 PF05649 Peptidase family M13 0.034 1 PF01431 Peptidase family M13 0.033 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.033 1 PF02267 ADP-ribosyl cyclase 0.032 3 PF01401 Angiotensin-converting enzyme 0.032 16 PF00171 Aldehyde dehydrogenase family 0.032 1 PF00489 Interleukin-6/G-CSF/MGF family 0.031 6 PF00059 Lectin C-type domain 0.031 3 PF01370 NAD dependent epimerase/dehydratase family 0.031 1 PF12160 Fibrinogen alpha C domain 0.03 1 PF03957 Jun-like transcription factor 0.03 1 PF08534 Redoxin 0.03 4 PF01467 Cytidylyltransferase 0.029 2 PF00170 bZIP transcription factor 0.029 2 PF11825 Protein of unknown function (DUF3345), 0.029 5 PF07654 Immunoglobulin C1-set domain 0.029 4 PF00042 Globin 0.028 1 PF07648 Kazal-type serine protease inhibitor domain 0.027 14 PF00061 Lipocalin / cytosolic fatty-acid binding protein family 0.027 5 PF00258 Flavodoxin 0.027 2 PF03137 Organic Anion Transporter Polypeptide (OATP), family 0.027 5 PF00667 FAD binding domain 0.027 3 PF01055 Glycosyl hydrolases family 31 0.027 3 PF00088 Trefoil (P-type), domain 0.026 1 PF00970 Oxidoreductase FAD-binding domain 0.026 1 PF01687 Riboflavin kinase 0.026 2 PF00432 Prenyltransferase and squalene oxidase repeat 0.025 3 PF00454 Phosphatidylinositol 3- and 4-kinase 0.025 4 PF00254 FKBP-type peptidyl-prolyl cis-trans isomerase 0.025 1 PF00143 Interferon alpha/beta domain 0.024 1 PF00134 Cyclin, N-terminal domain 0.024 6 PF08763 Voltage gated calcium channel IQ domain 0.024 2 PF03360 Glycosyltransferase family 43 0.024 1 PF12126 Protein of unknown function (DUF3583), 0.024 13 PF00005 ABC transporter 0.024 1 PF02984 Cyclin, C-terminal domain 0.024 1 PF02223 Thymidylate kinase 0.024 1 PF07970 Endoplasmic reticulum vesicle transporter 0.023 1 PF01833 IPT/TIG domain 0.023 1 PF01403 Sema domain 0.023 1 PF01437 Plexin repeat 0.023 2 PF01180 Dihydroorotate dehydrogenase 0.022 2 PF02800 Glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain 0.022 2 PF02743 Cache domain 0.022 4 PF00180 Isocitrate/isopropylmalate dehydrogenase 0.022 2 PF08473 Neuronal voltage-dependent calcium channel alpha 2acd # high scoring drugs 15.013 7 5462245 cobaltic [(2S,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [1-methyl-2-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] hydrogen phosphate cyanide 14.278 8 11953898 cobalt; [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(1S)-1-methyl-2-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] phosphate; hydrate 10.796 1 11852 2,3,4,5,6-pentabromophenol 9.167 4 3278 2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid 6.533 1 444410 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfooxy-tetrahydropyran-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4,5-dimethoxy-tetrahydropyran-2-carboxylic acid 6.309 1 57166 3-[7-[1-[1-[8,12-bis(2-carboxyethyl)-17-(1-hydroxyethyl)-3,7,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-12-(1-hydroxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid 6.258 1 4369477 2-(3,5-dichloro-4-hydroxyperoxy-anilino)benzoic acid 6.232 11 518740 2,4,5-trioxa-1,3-diarsabicyclo[1.1.1]pentane 5.991 4 6398525 aluminum; [(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4S,5R)-3,4,5-trisulfooxy-2-(sulfooxymethyl)tetrahydrofuran-2-yl]oxy-tetrahydropyran-4-yl] hydrogen sulfate; icosahydrate 5.901 1 3035817 pound K-252a 5.775 1 63006 esonide 5.539 2 443958 inonide 5.506 1 444033 lesonide 5.463 1 636380 decasodium (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfonatooxy-tetrahydropyran-2-carboxylate 5.436 2 9642 ocinonide 5.385 2 55891 (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxy-propoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid 5.384 3 2431 (2-bromophenyl)methyl-ethyl-dimethyl-ammonium 5.316 2 6215 andone 5.197 1 448535 5-bromo-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluoro-2-(2-fluoro-4-iodo-anilino)benzamide 5.183 1 17473 (2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid 5.159 1 1483 2,4,6-tribromophenol 5.12 1 449167 (2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol 5.12 1 4369393 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 5.112 3 82153 nisolide 5.047 1 439265 (2S)-2-[[(2R)-2-[[hydroxy-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phosphoryl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid 5.035 1 5311066 dnacinolone 4.961 3 4037 2-(2,6-dichloro-3-methyl-anilino)benzoic acid 4.935 0 5288101 [(2S,4aS,6S,7aS)-6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid 4.89 2 60726 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid 4.874 12 44259 urosporine 4.779 2 15209 randrenolide 4.694 5 31101 mocriptine 4.66 1 8629 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate 4.66 2 18068 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate 4.646 3 4211 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene 4.6 1 5724 2-[3-[(4-bromo-2-fluoro-phenyl)methyl]-7-chloro-2,4-dioxo-quinazolin-1-yl]acetic acid 4.596 10 439154 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] hydrogen phosphate 4.58 1 11953808 (2R)-3-[(2S,6R,8S,11R)-2-[(E,1R)-3-[(2S,2'R,4R,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylene-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-tetrahydrofuran]-2'-yl]-1-methyl-allyl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methyl-propanoic acid 4.575 1 6447131 ecrolimus 4.564 2 123620 (9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 4.543 1 4369394 (2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol 4.527 1 72271 7-Hydroxystaurosporine 4.512 1 3739 3-[[6-(3-carboxy-2,4,6-triiodo-anilino)-6-oxo-hexanoyl]amino]-2,4,6-triiodo-benzoic acid 4.494 17 5886 [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate 4.482 7 772 6-[5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[5-(6-carboxy-4,5-dihydroxy-3-sulfooxy-tetrahydropyran-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxy-tetrahydropyran-2-yl]oxy-4-hydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid 4.476 1 5282493 [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2,2-dimethylpropanoate 4.457 4 441184 (2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol 4.457 1 449165 (2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol 4.421 3 445675 [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate 4.379 1 5288504 (2R,3R,4S)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)tetrahydropyran-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate 4.376 5 710 [5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate 4.361 1 5288499 (2R,3R,4S)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate 4.361 1 107971 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one 4.267 1 446665 [[4-[4-[4-[difluoro(phosphono)methyl]phenyl]butyl]phenyl]-difluoro-methyl]phosphonic acid 4.247 1 3333 O3-ethyl O5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate 4.243 1 5289455 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5R)-5-[(4S)-4-[5-[(1S)-2-(azepan-1-yl)-2-oxo-1-phenyl-ethyl]-4-thioxo-pyrazolo[3,4-d]pyrimidin-2-yl]-3-carbamoyl-4H-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate 4.202 2 444025 chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate 4.162 1 52421 [2-(17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] propanoate 4.156 2 3339 isopropyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-propanoate 4.145 1 5280805 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one 4.134 1 2444 2-[(4-bromophenyl)-phenyl-methoxy]-N,N-dimethyl-ethanamine 4.123 3 3033 2-[2-(2,6-dichloroanilino)phenyl]acetic acid 4.086 1 443932 3-[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 4.069 1 11968289 [(2S)-2-[(Z)-dodec-9-enoyl]oxy-3-tetradecanoyloxy-propyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate 4.054 2 48175 [(6S,9R,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate 4.052 3 37720 [(2R,3R,4S,5R)-2-hydroxy-5-[(2S,3R,4S,5R)-5-hydroxy-3,4-disulfooxy-tetrahydropyran-2-yl]oxy-3-sulfooxy-tetrahydropyran-4-yl] hydrogen sulfate 4.051 1 1949 [4-[6-[allyl(methyl)amino]hexoxy]-2-fluoro-phenyl]-(4-bromophenyl)methanone 4.023 1 446662 [[7-[difluoro(phosphono)methyl]-2-naphthyl]-difluoro-methyl]phosphonic acid 4.023 1 446202 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate 3.963 1 32798 [(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate 3.923 1 5287475 3-(3,8,13-trimethyl-20-phenyl-7,12-divinyl-23,24-dihydroporphyrin-2-yl)propanoic acid 3.919 2 5288094 1-[(3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylic acid 3.917 1 121938 8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine 3.908 1 3038 4,5-dichlorobenzene-1,3-disulfonamide 3.905 1 448024 [[4-[2-(benzotriazol-1-yl)-2-(3,4-difluorophenyl)-3-[4-[difluoro(phosphono)methyl]phenyl]propyl]phenyl]-difluoro-methyl]phosphonic acid 3.878 2 55283 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one 3.871 1 449164 (2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol 3.822 4 8612 2-diethylaminoethyl 4-amino-2-chloro-benzoate 3.809 0 97032 2,6-dichloro-4-(3,5-dichloro-4-hydroxy-phenyl)phenol 3.788 1 4369442 [(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxy-propyl] (Z)-octadec-9-enoate 3.68 1 151165 5-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one 3.676 1 446986 (4S)-5-[[(1S)-2-[[(1S)-2-amino-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-4-benzamido-5-oxo-pentanoic acid 3.665 1 5288162 [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-imidazo[2,1-f]purine-3,6-diium-3-yl-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy]phosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl hydrogen phosphate 3.664 1 5289442 5-[(2S,3R)-2-[[(1S,2S)-2-[[(S)-tert-butoxy(hydroxy)methyl]amino]-1-hydroxy-3-phenyl-propyl]amino]-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethyloxy)benzoic acid 3.606 2 20469 (8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 3.581 1 6918204 3-benzyloxy-2-[carboxymethyl-[2-[2-[carboxymethyl-(2-oxido-2-oxo-ethyl)amino]ethyl-(2-oxido-2-oxo-ethyl)amino]ethyl]amino]propanoate; gadolinium(3+); (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol 3.571 2 636374 [(7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate 3.535 2 439284 [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl dihydrogen phosphate 3.516 1 444440 (2S,3R,4S,5S,6R)-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]tetrahydropyran-2,3,4-triol 3.512 1 5287509 2-[3,5-dibromo-4-[4-hydroxy-3-[hydroxy-(phenethylamino)methyl]phenoxy]phenyl]ethane-1,1-diol 3.505 1 441383 1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-isopropyl-piperazine 3.475 1 54477 3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxy-benzamide 3.443 1 68949 [(2R,3R,4S,6S)-3-hydroxy-6-[(2R,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-tetrahydropyran-3-yl]oxy-2-methyl-tetrahydropyran-3-yl]oxy-2-methyl-tetrahydropyran-4-yl] acetate 3.443 2 441207 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 3.44 1 447954 3-[[2-[4-[difluoro(phosphono)methyl]phenyl]acetyl]amino]-4-[[(1S)-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-2-(pentylamino)ethyl]amino]-4-oxo-butanoic acid 3.426 1 446833 [(1R)-1-(1-naphthyl)-2-(2-naphthyl)-2-oxo-ethyl]phosphonic acid 3.415 13 5288537 3-[18-(2-carboxyethyl)-8-ethyl-3,12,13,17-tetramethyl-7-vinyl-21,22-dihydroporphyrin-2-yl]propanoic acid 3.389 1 448572 2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide 3.375 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 3.366 4 3825 2-(3-benzoylphenyl)propanoic acid # high scoring proteins 7.429 3 METH_HUMAN Methionine synthase (EC 2.1.1.13) (5-methyltetrahydrofolate--homocysteine methyltransferase) (Vitamin-B12 dependent methionine synthase) (MS) 6.927 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 6.792 2 MUTA_HUMAN Methylmalonyl-CoA mutase, mitochondrial (MCM) (EC 5.4.99.2) (Methylmalonyl-CoA isomerase) 6.455 19 AT1A1_HUMAN Sodium/potassium-transporting ATPase subunit alpha-1 (Na(+)/K(+) ATPase alpha-1 subunit) (EC 3.6.3.9) (Sodium pump subunit alpha-1) 6.455 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 6.455 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 6.436 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 5.212 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 5.105 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 4.81 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 4.414 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 4.414 1 ANXA3_HUMAN Annexin A3 (Annexin-3) (Annexin III) (Lipocortin III) (Placental anticoagulant protein III) (PAP-III) (35-alpha calcimedin) (Inositol 1,2-cyclic phosphate 2-phosphohydrolase) 4.287 8 PA24A_HUMAN Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase), Lysophospholipase (EC 3.1.1.5)] 4.268 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 4.268 5 AMYS_HUMAN nil 4.021 2 TCO2_HUMAN Transcobalamin-2 (TC-2) (Transcobalamin II) (TC II) (TCII) 4.021 2 TCO1_HUMAN Transcobalamin-1 (TC-1) (Transcobalamin I) (TC I) (TCI) 4.018 2 MMAB_HUMAN Cob(I)yrinic acid a,c-diamide adenosyltransferase, mitochondrial (EC 2.5.1.17) (Cob(I)alamin adenosyltransferase) (Methylmalonic aciduria type B protein) 4.018 2 MMAA_HUMAN Methylmalonic aciduria type A protein, mitochondrial 3.973 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 3.654 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 3.566 59 ALBU_HUMAN Serum albumin 3.401 6 C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (C1-THF synthase) [Includes: Methylenetetrahydrofolate dehydrogenase (EC 1.5.1.5), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9), Formyltetrahydrofolate synthetase (EC 6.3.4.3)] 3.162 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 3.118 35 PGH1_HUMAN Prostaglandin G/H synthase 1 (EC 1.14.99.1) (Cyclooxygenase-1) (COX-1) (Prostaglandin-endoperoxide synthase 1) (Prostaglandin H2 synthase 1) (PGH synthase 1) (PGHS-1) (PHS 1) 3.118 42 PGH2_HUMAN Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (Prostaglandin-endoperoxide synthase 2) (Prostaglandin H2 synthase 2) (PGH synthase 2) (PGHS-2) (PHS II) 3.118 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 3.111 2 FRAP_HUMAN Serine/threonine-protein kinase mTOR (EC 2.7.11.1) (Mammalian target of rapamycin) (mTOR) (FKBP12-rapamycin complex-associated protein) (FK506-binding protein 12-rapamycin complex-associated protein 1) (Rapamycin target protein 1) (RAPT1) 2.921 15 KCNH2_HUMAN Potassium voltage-gated channel subfamily H member 2 (Voltage-gated potassium channel subunit Kv11.1) (Ether-a-go-go-related gene potassium channel 1) (Ether-a-go-go-related protein 1) (Eag-related protein 1) (ERG-1) (hERG-1) (hERG1) (H-ERG) (Eag homolog) 2.921 1 KCNH6_HUMAN Potassium voltage-gated channel subfamily H member 6 (Voltage-gated potassium channel subunit Kv11.2) (Ether-a-go-go-related gene potassium channel 2) (Ether-a-go-go-related protein 2) (Eag-related protein 2) (ERG-2) (hERG-2) (hERG2) 2.853 2 C1S_HUMAN Complement C1s subcomponent (EC 3.4.21.42) (Complement component 1 subcomponent s) (C1 esterase) [Cleaved into: Complement C1s subcomponent heavy chain, Complement C1s subcomponent light chain] 2.853 2 C1R_HUMAN Complement C1r subcomponent (EC 3.4.21.41) (Complement component 1 subcomponent r) [Cleaved into: Complement C1r subcomponent heavy chain, Complement C1r subcomponent light chain] 2.754 1 Q5SQR9_HUMAN nil 2.754 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 2.656 6 NEP_HUMAN Neprilysin (EC 3.4.24.11) (Neutral endopeptidase 24.11) (Neutral endopeptidase) (NEP) (Enkephalinase) (Atriopeptidase) (Common acute lymphocytic leukemia antigen) (CALLA) (CD antigen CD10) 2.63 1 MET_HUMAN Hepatocyte growth factor receptor (HGF receptor) (EC 2.7.10.1) (Scatter factor receptor) (SF receptor) (HGF/SF receptor) (Tyrosine-protein kinase Met) (Proto-oncogene c-Met) 2.488 1 ST14_HUMAN Suppressor of tumorigenicity 14 protein (EC 3.4.21.109) (Serine protease 14) (Matriptase) (Membrane-type serine protease 1) (MT-SP1) (Prostamin) (Serine protease TADG-15) (Tumor-associated differentially-expressed gene 15 protein) 2.32 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 2.314 10 BGAT_HUMAN Histo-blood group ABO system transferase (NAGAT) (Glycoprotein-fucosylgalactoside alpha-N-acetylgalactosaminyltransferase) (EC 2.4.1.40) (Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase) (Histo-blood group A transferase) (A transferase) (Glycoprotein-fucosylgalactoside alpha-galactosyltransferase) (EC 2.4.1.37) (Fucosylglycoprotein 3-alpha-galactosyltransferase) (Histo-blood group B transferase) (B transferase) [Cleaved into: Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase soluble form] 2.314 1 Q9NY01_HUMAN nil 2.213 1 P3C2A_HUMAN Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha (PtdIns-3-kinase C2 subunit alpha) (PI3K-C2-alpha) (EC 2.7.1.154) (Phosphoinositide 3-kinase-C2-alpha) 2.199 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 2.115 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 2.091 1 SCN8A_HUMAN Sodium channel protein type 8 subunit alpha (Sodium channel protein type VIII subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.6) 2.056 1 PROS_HUMAN Vitamin K-dependent protein S 2.035 2 DHB4_HUMAN Peroxisomal multifunctional enzyme type 2 (MFE-2) (D-bifunctional protein) (DBP) (17-beta-hydroxysteroid dehydrogenase 4) (17-beta-HSD 4) [Includes: 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35), 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholest-24-enoyl-CoA hydratase (EC 4.2.1.107)] 2.003 2 MTDC_HUMAN Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial [Includes: NAD-dependent methylenetetrahydrofolate dehydrogenase (EC 1.5.1.15), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9)] 1.991 1 FIBB_HUMAN Fibrinogen beta chain [Cleaved into: Fibrinopeptide B] 1.991 1 FIBG_HUMAN Fibrinogen gamma chain 1.988 3 JUN_HUMAN Transcription factor AP-1 (Activator protein 1) (AP1) (Proto-oncogene c-Jun) (V-jun avian sarcoma virus 17 oncogene homolog) (p39) 1.958 1 Q9NY47_HUMAN nil 1.958 6 CAC2D_HUMAN nil 1.939 1 KCNH7_HUMAN Potassium voltage-gated channel subfamily H member 7 (Voltage-gated potassium channel subunit Kv11.3) (Ether-a-go-go-related gene potassium channel 3) (Ether-a-go-go-related protein 3) (Eag-related protein 3) (ERG-3) (hERG-3) 1.856 1 CCND1_HUMAN G1/S-specific cyclin-D1 (PRAD1 oncogene) (B-cell lymphoma 1 protein) (BCL-1) (BCL-1 oncogene) 1.837 3 SO1B1_HUMAN Solute carrier organic anion transporter family member 1B1 (Solute carrier family 21 member 6) (Sodium-independent organic anion-transporting polypeptide 2) (OATP-2) (OATP-C) (Liver-specific organic anion transporter 1) (LST-1) 1.82 2 CUBN_HUMAN Cubilin (Intrinsic factor-cobalamin receptor) (Intrinsic factor-vitamin B12 receptor) (460 kDa receptor) (Intestinal intrinsic factor receptor) 1.768 2 PK3CG_HUMAN Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (PtdIns-3-kinase subunit gamma) (PI3-kinase subunit gamma) (PI3K-gamma) (EC 2.7.1.153) (Phosphatidylinositol-4,5-bisphosphate 3-kinase 110 kDa catalytic subunit gamma) (PtdIns-3-kinase subunit p110-gamma) (p120-PI3K) 1.728 1 SCN4A_HUMAN Sodium channel protein type 4 subunit alpha (Sodium channel protein type IV subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.4) (Sodium channel protein skeletal muscle subunit alpha) (SkM1) 1.728 27 SCN5A_HUMAN Sodium channel protein type 5 subunit alpha (Sodium channel protein type V subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.5) (Sodium channel protein cardiac muscle subunit alpha) (HH1) 1.728 2 SCN9A_HUMAN Sodium channel protein type 9 subunit alpha (Sodium channel protein type IX subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.7) (Neuroendocrine sodium channel) (hNE-Na) (Peripheral sodium channel 1) (PN1) 1.728 1 SCN3A_HUMAN Sodium channel protein type 3 subunit alpha (Sodium channel protein type III subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.3) (Sodium channel protein brain III subunit alpha) (Voltage-gated sodium channel subtype III) 1.728 1 SCN2A_HUMAN Sodium channel protein type 2 subunit alpha (Sodium channel protein type II subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.2) (Sodium channel protein brain II subunit alpha) (HBSC II) 1.728 14 SC10A_HUMAN nil 1.728 6 SCN1A_HUMAN Sodium channel protein type 1 subunit alpha (Sodium channel protein type I subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.1) (Sodium channel protein brain I subunit alpha) 1.72 1 SPB5_HUMAN Serpin B5 (Peptidase inhibitor 5) (PI-5) (Maspin) 1.72 7 ANGT_HUMAN Angiotensinogen (Serpin A8) [Cleaved into: Angiotensin-1 (Angiotensin I) (Ang I), Angiotensin-2 (Angiotensin II) (Ang II), Angiotensin-3 (Angiotensin III) (Ang III) (Des-Asp[1]-angiotensin II)] 1.72 2 A1AT_HUMAN Alpha-1-antitrypsin (Alpha-1 protease inhibitor) (Alpha-1-antiproteinase) (Serpin A1) [Cleaved into: Short peptide from AAT (SPAAT)] 1.72 2 HEP2_HUMAN Heparin cofactor 2 (Heparin cofactor II) (HC-II) (Protease inhibitor leuserpin-2) (HLS2) (Serpin D1) 1.72 2 THBG_HUMAN Thyroxine-binding globulin (T4-binding globulin) (Serpin A7) 1.72 4 ANT3_HUMAN Antithrombin-III (ATIII) (Serpin C1) 1.72 17 CBG_HUMAN Corticosteroid-binding globulin (CBG) (Transcortin) (Serpin A6) 1.72 5 PAI1_HUMAN Plasminogen activator inhibitor 1 (PAI-1) (PAI) (Endothelial plasminogen activator inhibitor) (Serpin E1) 1.705 3 NNTM_HUMAN NAD(P) transhydrogenase, mitochondrial (EC 1.6.1.2) (Nicotinamide nucleotide transhydrogenase) (Pyridine nucleotide transhydrogenase) 1.703 1 TSP1_HUMAN Thrombospondin-1 1.645 1 SLC31_HUMAN Neutral and basic amino acid transport protein rBAT (NBAT) (B(0,+)-type amino acid transport protein) (D2h) 1.578 2 HYES_HUMAN Epoxide hydrolase 2 (EC 3.3.2.10) (Soluble epoxide hydrolase) (SEH) (Epoxide hydratase) (Cytosolic epoxide hydrolase) (CEH) 1.557 2 NCB5R_HUMAN nil 1.555 2 PROC_HUMAN Vitamin K-dependent protein C (EC 3.4.21.69) (Autoprothrombin IIA) (Anticoagulant protein C) (Blood coagulation factor XIV) [Cleaved into: Vitamin K-dependent protein C light chain, Vitamin K-dependent protein C heavy chain, Activation peptide] 1.555 2 FA9_HUMAN Coagulation factor IX (EC 3.4.21.22) (Christmas factor) (Plasma thromboplastin component) (PTC) [Cleaved into: Coagulation factor IXa light chain, Coagulation factor IXa heavy chain] 1.555 7 FA7_HUMAN Coagulation factor VII (EC 3.4.21.21) (Serum prothrombin conversion accelerator) (SPCA) (Proconvertin) (Eptacog alfa) [Cleaved into: Factor VII light chain, Factor VII heavy chain] 1.555 3 FA10_HUMAN Coagulation factor X (EC 3.4.21.6) (Stuart factor) (Stuart-Prower factor) [Cleaved into: Factor X light chain, Factor X heavy chain, Activated factor Xa heavy chain] 1.555 1 PROZ_HUMAN Vitamin K-dependent protein Z 1.545 1 JAD1D_HUMAN nil 1.534 1 ADA33_HUMAN Disintegrin and metalloproteinase domain-containing protein 33 (ADAM 33) (EC 3.4.24.-) 1.519 1 AT8A1_HUMAN Probable phospholipid-transporting ATPase IA (EC 3.6.3.1) (Chromaffin granule ATPase II) (ATPase class I type 8A member 1) 1.501 2 NCPR_HUMAN NADPH--cytochrome P450 reductase (CPR) (P450R) (EC 1.6.2.4) 1.501 3 MTRR_HUMAN Methionine synthase reductase, mitochondrial (MSR) (EC 1.16.1.8) 1.452 1 WASP_HUMAN Wiskott-Aldrich syndrome protein (WASp) 1.427 1 LRP2_HUMAN Low-density lipoprotein receptor-related protein 2 (LRP-2) (Megalin) (Glycoprotein 330) (gp330) 1.427 3 LDLR_HUMAN Low-density lipoprotein receptor (LDL receptor) 1.411 1 SFTPD_HUMAN Pulmonary surfactant-associated protein D (SP-D) (PSP-D) (Lung surfactant protein D) (Collectin-7) 1.396 1 SUOX_HUMAN Sulfite oxidase, mitochondrial (EC 1.8.3.1) 1.377 1 NDUS1_HUMAN NADH-ubiquinone oxidoreductase 75 kDa subunit, mitochondrial (EC 1.6.5.3) (EC 1.6.99.3) (Complex I-75kD) (CI-75kD) 1.359 2 IKKB_HUMAN Inhibitor of nuclear factor kappa-B kinase subunit beta (I-kappa-B-kinase beta) (IkBKB) (IKK-beta) (IKK-B) (EC 2.7.11.10) (I-kappa-B kinase 2) (IKK2) (Nuclear factor NF-kappa-B inhibitor kinase beta) (NFKBIKB) 1.308 1 KCNQ2_HUMAN Potassium voltage-gated channel subfamily KQT member 2 (Voltage-gated potassium channel subunit Kv7.2) (Neuroblastoma-specific potassium channel subunit alpha KvLQT2) (KQT-like 2) 1.307 5 BST1_HUMAN ADP-ribosyl cyclase 2 (EC 3.2.2.5) (Cyclic ADP-ribose hydrolase 2) (cADPr hydrolase 2) (Bone marrow stromal antigen 1) (BST-1) (CD antigen CD157) 1.305 4 PLMN_HUMAN Plasminogen (EC 3.4.21.7) [Cleaved into: Plasmin heavy chain A, Activation peptide, Angiostatin, Plasmin heavy chain A, short form, Plasmin light chain B] 1.305 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 1.289 3 PLPP_HUMAN Pyridoxal phosphate phosphatase (PLP phosphatase) (EC 3.1.3.74) 1.287 8 CCG1_HUMAN Voltage-dependent calcium channel gamma-1 subunit (Dihydropyridine-sensitive L-type, skeletal muscle calcium channel subunit gamma) #### component 13: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.445 2 SUB60 >= 1 Co 0.292 5 SUB172 >= 5 any ring size 5 0.138 49 SUB161 >= 3 saturated or aromatic heteroatom-containing ring size 5 0.131 32 SUB165 >= 4 any ring size 5 0.129 37 SUB771 Nc1c(N)cccc1 0.129 37 SUB834 NC1C(N)CCCC1 0.12 62 SUB158 >= 3 any ring size 5 0.106 150 SUB315 O-P 0.106 149 SUB457 P(-O)(=O) 0.106 150 SUB412 P(~O)(~O) 0.106 149 SUB426 P=O 0.105 151 SUB31 >= 1 P 0.104 18 SUB429 C(#C)(-H) 0.097 122 SUB408 O(~C)(~P) 0.093 119 SUB717 Cc1ccc(N)cc1 0.089 21 SUB461 C-C-C#C 0.086 10 SUB742 Oc1cc(S)ccc1 0.086 10 SUB805 OC1CC(S)CCC1 0.084 51 SUB18 >= 8 N 0.082 245 SUB22 >= 8 O 0.081 110 SUB738 Cc1cc(N)ccc1 0.08 162 SUB613 N-C-O-C-C 0.079 165 SUB780 CC1CCC(N)CC1 0.078 27 SUB418 C#C 0.078 27 SUB428 C(#C)(-C) 0.078 202 SUB194 >= 3 saturated or aromatic carbon-only ring size 6 0.075 57 SUB337 C(~C)(~C)(~C)(~N) 0.074 131 SUB14 >= 32 C 0.072 235 SUB712 C-C(C)(C)-C-C 0.071 149 SUB801 CC1CC(N)CCC1 0.071 34 SUB730 Nc1ccc(Cl)cc1 0.071 34 SUB793 NC1CCC(Cl)CC1 0.071 24 SUB475 S:C:C:N 0.071 25 SUB168 >= 4 saturated or aromatic heteroatom-containing ring size 5 0.07 242 SUB335 C(~C)(~C)(~C)(~C) 0.07 43 SUB509 S=C-N-C 0.069 31 SUB160 >= 3 saturated or aromatic nitrogen-containing ring size 5 0.069 129 SUB708 O=C-C-C-C-C(N)-C 0.067 14 SUB707 O=C-C-C-C-C(=O)-C 0.065 232 SUB756 Cc1c(C)cccc1 0.063 70 SUB32 >= 2 P 0.062 20 SUB26 >= 4 F 0.061 8 SUB535 S-C:C-O 0.061 8 SUB763 Oc1c(S)cccc1 0.06 25 SUB420 C#N 0.058 1819 SUB345 C(~C)(~H) 0.058 9 SUB826 OC1C(S)CCCC1 0.057 85 SUB153 >= 2 saturated or aromatic nitrogen-containing ring size 5 0.054 525 SUB660 O-C-C-N-C 0.054 13 SUB119 >= 1 saturated or aromatic heteroatom-containing ring size 3 0.054 21 SUB344 C(~C)(~Cl)(~H) 0.054 356 SUB703 O-C-C-C-C-C-N-C 0.053 142 SUB398 N(~C)(:C)(:C) 0.052 185 SUB350 C(~C)(~H)(~S) 0.052 563 SUB646 O=C-N-C-C 0.052 622 SUB503 N-C=C-[#1] 0.052 446 SUB647 O=C-N-C-[#1] 0.051 376 SUB691 O-C-C-C-C-C-O 0.049 169 SUB154 >= 2 saturated or aromatic heteroatom-containing ring size 5 0.048 322 SUB4 >= 32 H 0.048 70 SUB481 C:S:C-C 0.047 57 SUB490 N-C-S-C 0.047 575 SUB547 N-C:C-[#1] 0.047 641 SUB567 O-C-C-N 0.045 426 SUB692 O-C-C-C-C-C-N 0.045 37 SUB116 >= 1 any ring size 3 0.045 398 SUB260 >= 3 aromatic rings 0.044 57 SUB589 O=C-C-C=O 0.044 1084 SUB309 O-H 0.044 1009 SUB407 O(~C)(~H) 0.043 249 SUB715 Cc1ccc(O)cc1 0.043 22 SUB362 C(~Cl)(~H) 0.043 265 SUB696 O=C-C-C-C-C-N 0.041 1680 SUB19 >= 1 O 0.041 208 SUB369 C(~H)(~S) 0.041 1 SUB124 >= 2 saturated or aromatic carbon-only ring size 3 0.04 48 SUB739 Cc1cc(Cl)ccc1 0.04 65 SUB364 C(~F)(~F) 0.04 30 SUB474 S-C:N:C 0.04 910 SUB618 C-C-C-O-[#1] 0.04 33 SUB293 C-P 0.039 1 SUB330 C(~Br)(~H) 0.039 103 SUB214 >= 1 any ring size 7 0.038 31 SUB813 NC1CC(N)CCC1 0.037 684 SUB452 C(-N)(=O) 0.037 214 SUB200 >= 4 any ring size 6 0.036 736 SUB698 C-C-C-C-C-C(C)-C 0.036 340 SUB664 O-C-C-O-[#1] 0.034 11 SUB45 >= 2 Br 0.034 369 SUB668 C=C-C-O-[#1] 0.034 86 SUB422 C=S 0.032 2 SUB221 >= 2 any ring size 7 0.032 1450 SUB20 >= 2 O 0.032 541 SUB378 C(~N)(:C)(:C) 0.032 602 SUB615 C-C-O-C-C 0.032 4 SUB123 >= 2 any ring size 3 0.032 38 SUB476 S-C=N-C 0.032 205 SUB387 C(:C)(:C)(:N) 0.031 88 SUB365 C(~F)(:C) 0.031 297 SUB245 >= 1 saturated or aromatic heteroatom-containing ring size 9 # positive weight on protein domain 0.343 2 PF01122 Eukaryotic cobalamin-binding protein 0.257 2 PF02310 B12 binding domain 0.242 1 PF03308 ArgK protein 0.242 1 PF01642 Methylmalonyl-CoA mutase 0.242 1 PF01923 Cobalamin adenosyltransferase 0.227 1 PF02159 Oestrogen receptor 0.166 3 PF00102 Protein-tyrosine phosphatase 0.16 12 PF03953 Tubulin C-terminal domain 0.16 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.137 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.137 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.12 1 PF02607 B12 binding domain 0.12 1 PF00809 Pterin binding enzyme 0.12 1 PF02965 Vitamin B12 dependent methionine synthase, activation domain 0.116 6 PF00175 Oxidoreductase NAD-binding domain 0.115 4 PF00431 CUB domain 0.114 5 PF00258 Flavodoxin 0.114 5 PF00667 FAD binding domain 0.084 10 PF07645 Calcium-binding EGF domain 0.075 1 PF02223 Thymidylate kinase 0.071 3 PF02574 Homocysteine S-methyltransferase 0.065 2 PF08674 Acetylcholinesterase tetramerisation domain 0.058 1 PF00576 HIUase/Transthyretin family 0.058 1 PF00146 NADH dehydrogenase 0.055 3 PF00135 Carboxylesterase 0.054 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.054 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.054 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.051 3 PF01401 Angiotensin-converting enzyme 0.05 1 PF02823 ATP synthase, Delta/Epsilon chain, beta-sandwich domain 0.047 5 PF07992 Pyridine nucleotide-disulphide oxidoreductase 0.046 1 PF05652 Scavenger mRNA decapping enzyme (DcpS), N-terminal 0.046 4 PF00070 Pyridine nucleotide-disulphide oxidoreductase 0.046 1 PF00348 Polyprenyl synthetase 0.042 2 PF01126 Heme oxygenase 0.041 1 PF01687 Riboflavin kinase 0.04 3 PF02852 Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain 0.04 1 PF12497 Estrogen receptor beta 0.035 1 PF01208 Uroporphyrinogen decarboxylase (URO-D), 0.035 1 PF01431 Peptidase family M13 0.035 1 PF03073 TspO/MBR family 0.035 1 PF05649 Peptidase family M13 0.034 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.034 2 PF02254 TrkA-N domain 0.033 1 PF02267 ADP-ribosyl cyclase 0.033 1 PF03770 Inositol polyphosphate kinase 0.032 1 PF00204 DNA gyrase B 0.032 1 PF00303 Thymidylate synthase 0.032 4 PF00194 Eukaryotic-type carbonic anhydrase 0.032 1 PF08070 DTHCT (NUC029), region 0.032 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.031 2 PF02214 K+ channel tetramerisation domain 0.03 1 PF00970 Oxidoreductase FAD-binding domain 0.029 1 PF01437 Plexin repeat 0.029 1 PF01833 IPT/TIG domain 0.029 1 PF01403 Sema domain 0.027 6 PF00248 Aldo/keto reductase family 0.026 2 PF00794 PI3-kinase family, ras-binding domain 0.026 2 PF00613 Phosphoinositide 3-kinase family, accessory domain (PIK domain), 0.026 2 PF00792 Phosphoinositide 3-kinase C2 0.026 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.026 3 PF01370 NAD dependent epimerase/dehydratase family 0.025 2 PF00903 Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily 0.024 3 PF00725 3-hydroxyacyl-CoA dehydrogenase, C-terminal domain 0.024 3 PF02737 3-hydroxyacyl-CoA dehydrogenase, NAD binding domain 0.024 2 PF01180 Dihydroorotate dehydrogenase 0.023 2 PF03360 Glycosyltransferase family 43 0.023 2 PF00779 BTK motif 0.022 6 PF00433 Protein kinase C terminal domain 0.022 1 PF02441 Flavoprotein 0.022 1 PF10590 Pyridoxine 5"-phosphate oxidase C-terminal dimerisation region 0.022 1 PF01243 Pyridoxamine 5"-phosphate oxidase 0.02 10 PF00130 Phorbol esters/diacylglycerol binding domain (C1 domain), 0.02 1 PF06327 Domain of Unknown Function (DUF1053), 0.02 7 PF00056 lactate/malate dehydrogenase, NAD binding domain 0.02 1 PF01182 Glucosamine-6-phosphate isomerases/6-phosphogluconolactonase 0.02 1 PF02173 pKID domain 0.02 7 PF02866 lactate/malate dehydrogenase, alpha/beta C-terminal domain 0.02 13 PF00169 PH domain 0.019 2 PF03414 Glycosyltransferase family 6 0.019 3 PF00058 Low-density lipoprotein receptor repeat class B 0.019 1 PF01852 START domain 0.019 3 PF00454 Phosphatidylinositol 3- and 4-kinase 0.019 18 PF00060 Ligand-gated ion channel 0.019 2 PF00068 Phospholipase A2 0.019 1 PF00342 Phosphoglucose isomerase 0.018 16 PF00171 Aldehyde dehydrogenase family 0.018 4 PF01467 Cytidylyltransferase 0.018 2 PF00170 bZIP transcription factor 0.018 26 PF00105 Zinc finger, C4 type (two domains), 0.018 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.018 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.017 28 PF00106 short chain dehydrogenase 0.017 1 PF01268 Formate--tetrahydrofolate ligase 0.017 1 PF01652 Eukaryotic initiation factor 4E 0.017 9 PF00497 Bacterial extracellular solute-binding proteins, family 3 0.016 1 PF00097 Zinc finger, C3HC4 type (RING finger), 0.016 1 PF08983 Domain of unknown function (DUF1856), 0.016 1 PF03002 Somatostatin/Cortistatin family 0.016 2 PF00989 PAS fold # high scoring drugs 32.918 7 5462245 cobaltic [(2S,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [1-methyl-2-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] hydrogen phosphate cyanide 31.112 8 11953898 cobalt; [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(1S)-1-methyl-2-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] phosphate; hydrate 12.722 2 31304 rotoxinum 11.213 1 57166 3-[7-[1-[1-[8,12-bis(2-carboxyethyl)-17-(1-hydroxyethyl)-3,7,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-12-(1-hydroxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid 10.314 1 16129617 racosactide 8.072 1 3035817 pound K-252a 8.032 1 448025 [[4-[(E,2R)-2-(1,3-benzothiazol-2-yl)-2-(benzotriazol-1-yl)-5-phenyl-pent-4-enyl]phenyl]-difluoro-methyl]phosphonic acid 7.625 2 449209 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 7.587 1 449207 (2S,3R)-2-[4-[2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 7.587 2 449205 (2S,3R)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 7.348 1 448577 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 7.249 2 71364 (2S)-2-[[(3aS,7aS)-1-[2-[(2S)-2-[[(2S)-2-[[2-[[(4R)-1-[1-[2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(2-thienyl)propanoyl]amino]-3-hydroxy-propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-guanidino-pentanoic acid 6.659 1 72271 7-Hydroxystaurosporine 6.507 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 6.422 5 710 [5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate 6.347 4 16130295 sylol 6.255 12 44259 urosporine 6.222 1 448024 [[4-[2-(benzotriazol-1-yl)-2-(3,4-difluorophenyl)-3-[4-[difluoro(phosphono)methyl]phenyl]propyl]phenyl]-difluoro-methyl]phosphonic acid 6.214 10 439154 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] hydrogen phosphate 6.006 12 448013 (1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione 5.878 1 11852 2,3,4,5,6-pentabromophenol 5.349 1 5289455 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5R)-5-[(4S)-4-[5-[(1S)-2-(azepan-1-yl)-2-oxo-1-phenyl-ethyl]-4-thioxo-pyrazolo[3,4-d]pyrimidin-2-yl]-3-carbamoyl-4H-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate 5.061 12 6440032 (3S,9Z,14S,15S,16R)-3,15-dihydroxy-2,2,10,14,16-pentamethyl-7-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-6-oxacyclohexadec-9-ene-1,5-dione 5.039 1 448661 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-(4-sulfamoylphenyl)benzofuran-6-sulfonamide 4.866 1 6858209 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl]oxy-hydroxy-phosphoryl]methyl]phosphinic acid 4.836 1 440210 bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate 4.796 1 121959 [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-3H-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate 4.62 5 31101 mocriptine 4.595 1 4470566 1ft4 4.494 1 5288160 [[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purine-3,6-diium-3-yl-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl hydrogen phosphate 4.48 1 60780 orelbine 4.48 1 5288162 [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-imidazo[2,1-f]purine-3,6-diium-3-yl-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy]phosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl hydrogen phosphate 4.457 1 448660 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N,N-dimethyl-benzofuran-6-sulfonamide 4.439 1 3295 6-ethoxy-1,3-benzothiazole-2-sulfonamide 4.438 1 68271 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid 4.438 1 114935 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid 4.408 3 56069 (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-propanamide 4.34 1 5978 cristine 4.277 2 5070 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine 4.237 3 13342 blastine 4.23 1 446986 (4S)-5-[[(1S)-2-[[(1S)-2-amino-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-4-benzamido-5-oxo-pentanoic acid 4.196 1 5459918 [(2R,3S,4R)-5-[(2-aminoacetyl)amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 4.19 1 5487426 riva 4.168 2 446336 [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-3H-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate 4.167 9 3281 1-chloro-3-ethyl-pent-1-en-4-yn-3-ol 4.121 1 6436135 4-[3-[(E)-2-(4-cyclobutylthiazol-2-yl)vinyl]anilino]-2,2-diethyl-4-oxo-butanoic acid 4.06 13 5288537 3-[18-(2-carboxyethyl)-8-ethyl-3,12,13,17-tetramethyl-7-vinyl-21,22-dihydroporphyrin-2-yl]propanoic acid 4.03 1 16129704 alirudin 4.019 1 5287509 2-[3,5-dibromo-4-[4-hydroxy-3-[hydroxy-(phenethylamino)methyl]phenoxy]phenyl]ethane-1,1-diol 3.96 1 40839 desine 3.953 1 9046 (8R,9S,13S,14S,17R)-3-(cyclopentoxy)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol 3.894 1 16130199 uvirtide 3.874 1 447954 3-[[2-[4-[difluoro(phosphono)methyl]phenyl]acetyl]amino]-4-[[(1S)-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-2-(pentylamino)ethyl]amino]-4-oxo-butanoic acid 3.867 0 6133 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 3.867 3 6031 [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 3.843 1 5287475 3-(3,8,13-trimethyl-20-phenyl-7,12-divinyl-23,24-dihydroporphyrin-2-yl)propanoic acid 3.835 2 6759 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 3.79 1 446313 4-[2,2-bis(diethoxyphosphoryl)vinyl]-2,6-ditert-butyl-phenol 3.749 1 1483 2,4,6-tribromophenol 3.715 2 55891 (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxy-propoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid 3.702 1 64968 [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate 3.68 14 3562 2-bromo-2-chloro-1,1,1-trifluoro-ethane 3.663 2 16129618 Unknown 3.646 1 145729 [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 3.636 6 107758 [(1R,2S,4S,5S)-2,4-dihydroxy-3,5,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate 3.598 1 16132441 irudin 3.56 1 16133850 IPARATIDE 3.549 1 5289615 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate 3.534 1 6030 [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.529 2 5991 (8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol 3.527 1 4999 7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepine-2-thione 3.505 0 593 [[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 3.493 1 34698 (5R,5aR,8aR,9S)-9-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(2-thienyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-6-one 3.474 1 3033621 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile 3.47 1 5288635 [(2R)-2-acetamido-3-octadecoxy-propyl] 2-methylsulfanylethyl hydrogen phosphate 3.442 1 6291 (8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol 3.413 1 446662 [[7-[difluoro(phosphono)methyl]-2-naphthyl]-difluoro-methyl]phosphonic acid 3.388 2 5936 2-[fluoro(isopropoxy)phosphoryl]oxypropane 3.382 1 446665 [[4-[4-[4-[difluoro(phosphono)methyl]phenyl]butyl]phenyl]-difluoro-methyl]phosphonic acid 3.352 2 9700 [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.324 1 147071 [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-3,8-dihydropurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 3.323 1 439456 [(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate 3.323 1 94191 2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium 3.323 1 128419 [(1R,2S,4R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexyl] dihydrogen phosphate 3.313 1 449392 [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 3.313 1 65063 [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.299 1 23576 metaphanum 3.298 1 60937 [(4-chlorophenyl)sulfanyl-phosphono-methyl]phosphonic acid 3.271 1 104799 1-(2-chloroethyl)-3-(1-diethoxyphosphorylethyl)-1-nitroso-urea 3.235 2 3284 (1-ethynylcyclohexyl) carbamate 3.234 3 445675 [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate 3.22 2 36523 N-[2-[[2-[[2-[[2-[[2-[[1-[[1-[2-[(2-amino-2-oxo-ethyl)carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 3.22 1 3911 N-[2-[[2-[[2-[[2-[[1-[[1-[[1-[2-(ethylcarbamoyl)pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 3.193 2 3784 O3-isopropyl O5-methyl 4-(2,1,3-benzoxadiazol-7-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate 3.172 1 10267 [(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.156 0 6131 [(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.144 1 2789 8-chloro-5-methyl-1-phenyl-1,5-benzodiazepine-2,4-dione 3.135 1 8629 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate 3.135 2 18068 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate 3.065 0 446876 2-[hydroxy-[(2R)-2-hydroxy-3-octadecoxy-propoxy]phosphoryl]oxyethyl-trimethyl-ammonium # high scoring proteins 22.066 3 METH_HUMAN Methionine synthase (EC 2.1.1.13) (5-methyltetrahydrofolate--homocysteine methyltransferase) (Vitamin-B12 dependent methionine synthase) (MS) 16.032 2 MUTA_HUMAN Methylmalonyl-CoA mutase, mitochondrial (MCM) (EC 5.4.99.2) (Methylmalonyl-CoA isomerase) 9.15 2 TCO1_HUMAN Transcobalamin-1 (TC-1) (Transcobalamin I) (TC I) (TCI) 9.15 2 TCO2_HUMAN Transcobalamin-2 (TC-2) (Transcobalamin II) (TC II) (TCII) 9.144 2 MMAB_HUMAN Cob(I)yrinic acid a,c-diamide adenosyltransferase, mitochondrial (EC 2.5.1.17) (Cob(I)alamin adenosyltransferase) (Methylmalonic aciduria type B protein) 9.144 2 MMAA_HUMAN Methylmalonic aciduria type A protein, mitochondrial 8.81 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 5.606 3 MTRR_HUMAN Methionine synthase reductase, mitochondrial (MSR) (EC 1.16.1.8) 5.606 2 NCPR_HUMAN NADPH--cytochrome P450 reductase (CPR) (P450R) (EC 1.6.2.4) 5.517 1 NOS1_HUMAN Nitric oxide synthase, brain (EC 1.14.13.39) (bNOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Constitutive NOS) (NC-NOS) 5.464 8 NOS2A_HUMAN nil 5.464 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 4.48 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 3.707 1 PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) (Protein-tyrosine phosphatase 2C) (PTP-2C) (Protein-tyrosine phosphatase 1D) (PTP-1D) (SH-PTP3) (SH-PTP2) (SHP-2) (Shp2) 3.575 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 3.461 6 TBB2_HUMAN nil 3.461 2 TBB3_HUMAN Tubulin beta-3 chain (Tubulin beta-III) (Tubulin beta-4 chain) 3.461 6 TBB1_HUMAN Tubulin beta-1 chain 3.461 2 TBAK_HUMAN nil 3.461 2 TBB4Q_HUMAN Putative tubulin beta-4q chain 3.461 2 TBA3_HUMAN nil 3.461 2 TBA2_HUMAN nil 3.461 2 TBA8_HUMAN Tubulin alpha-8 chain (Alpha-tubulin 8) (Tubulin alpha chain-like 2) 3.461 2 TBB4_HUMAN Tubulin beta-4 chain (Tubulin 5 beta) 3.461 2 TBA6_HUMAN nil 3.461 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 3.461 2 TBA1_HUMAN nil 3.392 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 3.188 1 MET_HUMAN Hepatocyte growth factor receptor (HGF receptor) (EC 2.7.10.1) (Scatter factor receptor) (SF receptor) (HGF/SF receptor) (Tyrosine-protein kinase Met) (Proto-oncogene c-Met) 3.149 2 CUBN_HUMAN Cubilin (Intrinsic factor-cobalamin receptor) (Intrinsic factor-vitamin B12 receptor) (460 kDa receptor) (Intestinal intrinsic factor receptor) 2.909 2 C1R_HUMAN Complement C1r subcomponent (EC 3.4.21.41) (Complement component 1 subcomponent r) [Cleaved into: Complement C1r subcomponent heavy chain, Complement C1r subcomponent light chain] 2.909 2 C1S_HUMAN Complement C1s subcomponent (EC 3.4.21.42) (Complement component 1 subcomponent s) (C1 esterase) [Cleaved into: Complement C1s subcomponent heavy chain, Complement C1s subcomponent light chain] 2.901 14 CHLE_HUMAN Cholinesterase (EC 3.1.1.8) (Acylcholine acylhydrolase) (Choline esterase II) (Butyrylcholine esterase) (Pseudocholinesterase) 2.901 17 ACES_HUMAN Acetylcholinesterase (AChE) (EC 3.1.1.7) 2.888 2 NCB5R_HUMAN nil 2.77 8 DTYMK_HUMAN nil 2.671 1 TRXR1_HUMAN Thioredoxin reductase 1, cytoplasmic (TR) (EC 1.8.1.9) (Thioredoxin reductase TR1) (KM-102-derived reductase-like factor) (Gene associated with retinoic and interferon-induced mortality 12 protein) (Gene associated with retinoic and IFN-induced mortality 12 protein) (GRIM-12) 2.591 6 NEP_HUMAN Neprilysin (EC 3.4.24.11) (Neutral endopeptidase 24.11) (Neutral endopeptidase) (NEP) (Enkephalinase) (Atriopeptidase) (Common acute lymphocytic leukemia antigen) (CALLA) (CD antigen CD10) 2.496 1 DLDH_HUMAN Dihydrolipoyl dehydrogenase, mitochondrial (EC 1.8.1.4) (Dihydrolipoamide dehydrogenase) (Glycine cleavage system L protein) 2.496 10 GSHR_HUMAN Glutathione reductase, mitochondrial (GRase) (GR) (EC 1.8.1.7) 2.438 4 ACAD8_HUMAN Isobutyryl-CoA dehydrogenase, mitochondrial (EC 1.3.99.-) (Acyl-CoA dehydrogenase family member 8) (ACAD-8) (Activator-recruited cofactor 42 kDa component) (ARC42) 2.438 2 GCDH_HUMAN Glutaryl-CoA dehydrogenase, mitochondrial (GCD) (EC 1.3.99.7) 2.438 2 ACADM_HUMAN Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (MCAD) (EC 1.3.99.3) 2.438 1 ACADS_HUMAN Short-chain specific acyl-CoA dehydrogenase, mitochondrial (SCAD) (EC 1.3.99.2) (Butyryl-CoA dehydrogenase) 2.438 2 ACDSB_HUMAN Short/branched chain specific acyl-CoA dehydrogenase, mitochondrial (SBCAD) (EC 1.3.99.-) (2-methyl branched chain acyl-CoA dehydrogenase) (2-MEBCAD) (2-methylbutyryl-coenzyme A dehydrogenase) (2-methylbutyryl-CoA dehydrogenase) 2.438 2 IVD_HUMAN Isovaleryl-CoA dehydrogenase, mitochondrial (IVD) (EC 1.3.99.10) 2.423 2 PK3CG_HUMAN Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (PtdIns-3-kinase subunit gamma) (PI3-kinase subunit gamma) (PI3K-gamma) (EC 2.7.1.153) (Phosphatidylinositol-4,5-bisphosphate 3-kinase 110 kDa catalytic subunit gamma) (PtdIns-3-kinase subunit p110-gamma) (p120-PI3K) 2.284 1 ACHA9_HUMAN Neuronal acetylcholine receptor subunit alpha-9 (Nicotinic acetylcholine receptor subunit alpha-9) (NACHR alpha-9) 2.284 1 GBRR1_HUMAN Gamma-aminobutyric acid receptor subunit rho-1 (GABA(A) receptor subunit rho-1) 2.284 4 GBRB3_HUMAN Gamma-aminobutyric acid receptor subunit beta-3 (GABA(A) receptor subunit beta-3) 2.284 9 GLRA1_HUMAN Glycine receptor subunit alpha-1 (Glycine receptor 48 kDa subunit) (Glycine receptor strychnine-binding subunit) 2.284 4 GBRB2_HUMAN Gamma-aminobutyric acid receptor subunit beta-2 (GABA(A) receptor subunit beta-2) 2.284 2 GLRA2_HUMAN Glycine receptor subunit alpha-2 2.284 10 GBRA2_HUMAN Gamma-aminobutyric acid receptor subunit alpha-2 (GABA(A) receptor subunit alpha-2) 2.284 18 ACHA2_HUMAN Neuronal acetylcholine receptor subunit alpha-2 2.284 8 GBRA3_HUMAN Gamma-aminobutyric acid receptor subunit alpha-3 (GABA(A) receptor subunit alpha-3) 2.284 2 ACHA4_HUMAN Neuronal acetylcholine receptor subunit alpha-4 2.284 7 GBRA5_HUMAN Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A) receptor subunit alpha-5) 2.284 1 GLRA3_HUMAN Glycine receptor subunit alpha-3 2.284 4 GBRB1_HUMAN Gamma-aminobutyric acid receptor subunit beta-1 (GABA(A) receptor subunit beta-1) 2.284 1 GLRB_HUMAN Glycine receptor subunit beta (Glycine receptor 58 kDa subunit) 2.284 7 GBRA6_HUMAN Gamma-aminobutyric acid receptor subunit alpha-6 (GABA(A) receptor subunit alpha-6) 2.284 7 GBRA4_HUMAN Gamma-aminobutyric acid receptor subunit alpha-4 (GABA(A) receptor subunit alpha-4) 2.284 46 GBRA1_HUMAN Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) receptor subunit alpha-1) 2.284 6 ACH10_HUMAN Neuronal acetylcholine receptor subunit alpha-10 (Nicotinic acetylcholine receptor subunit alpha-10) (NACHR alpha-10) 2.284 2 ACHA7_HUMAN Neuronal acetylcholine receptor subunit alpha-7 2.284 1 ACHB2_HUMAN Neuronal acetylcholine receptor subunit beta-2 2.159 7 NU1M_HUMAN NADH-ubiquinone oxidoreductase chain 1 (EC 1.6.5.3) (NADH dehydrogenase subunit 1) 2.124 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 1.971 1 ST14_HUMAN Suppressor of tumorigenicity 14 protein (EC 3.4.21.109) (Serine protease 14) (Matriptase) (Membrane-type serine protease 1) (MT-SP1) (Prostamin) (Serine protease TADG-15) (Tumor-associated differentially-expressed gene 15 protein) 1.9 1 P3C2A_HUMAN Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha (PtdIns-3-kinase C2 subunit alpha) (PI3K-C2-alpha) (EC 2.7.1.154) (Phosphoinositide 3-kinase-C2-alpha) 1.827 6 ATPD_HUMAN ATP synthase subunit delta, mitochondrial (F-ATPase delta subunit) 1.718 1 LRP2_HUMAN Low-density lipoprotein receptor-related protein 2 (LRP-2) (Megalin) (Glycoprotein 330) (gp330) 1.718 3 LDLR_HUMAN Low-density lipoprotein receptor (LDL receptor) 1.717 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 1.7 4 DCPS_HUMAN Scavenger mRNA-decapping enzyme DcpS (EC 3.-.-.-) (DCS-1) (Hint-related 7meGMP-directed hydrolase) (Histidine triad protein member 5) (HINT-5) 1.682 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 1.682 1 Q5SQR9_HUMAN nil 1.673 6 FPPS_HUMAN Farnesyl pyrophosphate synthase (FPP synthase) (FPS) (Farnesyl diphosphate synthase) [Includes: Dimethylallyltranstransferase (EC 2.5.1.1), Geranyltranstransferase (EC 2.5.1.10)] 1.622 3 PNPO_HUMAN Pyridoxine-5'-phosphate oxidase (EC 1.4.3.5) (Pyridoxamine-phosphate oxidase) 1.61 1 AIFM1_HUMAN Apoptosis-inducing factor 1, mitochondrial (EC 1.-.-.-) (Programmed cell death protein 8) 1.532 6 C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (C1-THF synthase) [Includes: Methylenetetrahydrofolate dehydrogenase (EC 1.5.1.5), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9), Formyltetrahydrofolate synthetase (EC 6.3.4.3)] 1.488 1 BHMT2_HUMAN Betaine--homocysteine S-methyltransferase 2 (EC 2.1.1.5) 1.488 3 BHMT_HUMAN nil 1.479 3 RIFK_HUMAN Riboflavin kinase (EC 2.7.1.26) (ATP:riboflavin 5'-phosphotransferase) (Flavokinase) 1.379 2 DPYD_HUMAN Dihydropyrimidine dehydrogenase [NADP+] (DHPDHase) (DPD) (EC 1.3.1.2) (Dihydrouracil dehydrogenase) (Dihydrothymine dehydrogenase) 1.375 1 EGF_HUMAN Pro-epidermal growth factor (EGF) [Cleaved into: Epidermal growth factor (Urogastrone)] 1.29 3 NNTM_HUMAN NAD(P) transhydrogenase, mitochondrial (EC 1.6.1.2) (Nicotinamide nucleotide transhydrogenase) (Pyridine nucleotide transhydrogenase) 1.287 19 BZRP_HUMAN nil 1.287 5 DNMT1_HUMAN DNA (cytosine-5)-methyltransferase 1 (Dnmt1) (EC 2.1.1.37) (MCMT) (DNA methyltransferase HsaI) (DNA MTase HsaI) (M.HsaI) (CXXC-type zinc finger protein 9) 1.286 3 DCUP_HUMAN Uroporphyrinogen decarboxylase (URO-D) (UPD) (EC 4.1.1.37) 1.24 1 ECHA_HUMAN Trifunctional enzyme subunit alpha, mitochondrial (TP-alpha) (78 kDa gastrin-binding protein) [Includes: Long-chain enoyl-CoA hydratase (EC 4.2.1.17), Long chain 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.211)] 1.24 1 ECHP_HUMAN Peroxisomal bifunctional enzyme (PBE) (PBFE) [Includes: Enoyl-CoA hydratase/3,2-trans-enoyl-CoA isomerase (EC 4.2.1.17) (EC 5.3.3.8), 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35)] 1.192 1 DGKD_HUMAN Diacylglycerol kinase delta (DAG kinase delta) (EC 2.7.1.107) (Diglyceride kinase delta) (DGK-delta) (130 kDa diacylglycerol kinase) 1.182 5 BST1_HUMAN ADP-ribosyl cyclase 2 (EC 3.2.2.5) (Cyclic ADP-ribose hydrolase 2) (cADPr hydrolase 2) (Bone marrow stromal antigen 1) (BST-1) (CD antigen CD157) 1.176 3 CREB1_HUMAN Cyclic AMP-responsive element-binding protein 1 (cAMP-responsive element-binding protein 1) (CREB-1) 1.176 4 IP3KA_HUMAN Inositol-trisphosphate 3-kinase A (EC 2.7.1.127) (Inositol 1,4,5-trisphosphate 3-kinase A) (InsP 3-kinase A) (IP3 3-kinase A) (IP3K A) 1.152 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 1.146 3 EST1_HUMAN Liver carboxylesterase 1 (EC 3.1.1.1) (Acyl-coenzyme A:cholesterol acyltransferase) (ACAT) (Monocyte/macrophage serine esterase) (HMSE) (Serine esterase 1) (Brain carboxylesterase hBr1) (Triacylglycerol hydrolase) (TGH) (Egasyn) (Retinyl ester hydrolase) (REH) (Cocaine carboxylesterase) 1.145 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) #### component 14: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.177 80 SUB348 C(~C)(~H)(~O)(~O) 0.16 89 SUB368 C(~H)(~O)(~O) 0.143 563 SUB646 O=C-N-C-C 0.132 604 SUB440 C(-C)(-N)(=O) 0.128 446 SUB647 O=C-N-C-[#1] 0.124 127 SUB662 O-C-O-C-C 0.124 127 SUB564 O-C-O-C 0.118 37 SUB196 >= 3 saturated or aromatic heteroatom-containing ring size 6 0.118 34 SUB793 NC1CCC(Cl)CC1 0.118 684 SUB452 C(-N)(=O) 0.118 34 SUB730 Nc1ccc(Cl)cc1 0.115 48 SUB739 Cc1cc(Cl)ccc1 0.113 49 SUB23 >= 16 O 0.104 10 SUB36 >= 4 S 0.103 21 SUB461 C-C-C#C 0.101 813 SUB21 >= 4 O 0.101 18 SUB429 C(#C)(-H) 0.099 1605 SUB287 C-O 0.099 202 SUB194 >= 3 saturated or aromatic carbon-only ring size 6 0.097 1575 SUB353 C(~C)(~O) 0.095 314 SUB603 O=C-C-N-C 0.095 52 SUB802 CC1CC(Cl)CCC1 0.092 228 SUB616 N-C-C-O-C 0.091 195 SUB459 S(-O)(=O) 0.09 1680 SUB19 >= 1 O 0.088 164 SUB466 O=S-C-C 0.087 1450 SUB20 >= 2 O 0.087 179 SUB415 S(~C)(~O) 0.087 190 SUB460 S(=O)(=O) 0.087 179 SUB458 S(-C)(=O) 0.084 525 SUB660 O-C-C-N-C 0.082 27 SUB428 C(#C)(-C) 0.082 27 SUB418 C#C 0.081 10 SUB805 OC1CC(S)CCC1 0.081 10 SUB742 Oc1cc(S)ccc1 0.081 249 SUB702 O-C-C-C-C-C(O)-C 0.081 15 SUB203 >= 4 saturated or aromatic heteroatom-containing ring size 6 0.08 1559 SUB179 >= 1 any ring size 6 0.073 753 SUB406 O(~C)(~C) 0.073 1488 SUB680 C-C-C-C-C-C 0.072 245 SUB22 >= 8 O 0.071 959 SUB367 C(~H)(~O) 0.07 8 SUB763 Oc1c(S)cccc1 0.07 8 SUB535 S-C:C-O 0.07 152 SUB306 N-S 0.069 602 SUB615 C-C-O-C-C 0.068 322 SUB4 >= 32 H 0.067 9 SUB826 OC1C(S)CCCC1 0.065 860 SUB347 C(~C)(~H)(~O) 0.065 419 SUB537 O=C-C-N 0.063 1727 SUB2 >= 8 H 0.062 10 SUB469 O=S-C-N 0.062 27 SUB409 O(~H)(~S) 0.062 168 SUB189 >= 2 saturated or aromatic heteroatom-containing ring size 6 0.06 1657 SUB583 C-C-C-C-C 0.06 1085 SUB657 C-C-N-C-C 0.06 930 SUB690 O-C-C-C-C-C-C 0.058 673 SUB182 >= 1 saturated or aromatic heteroatom-containing ring size 6 0.058 398 SUB260 >= 3 aromatic rings 0.056 364 SUB663 O-C-C-O-C 0.055 340 SUB664 O-C-C-O-[#1] 0.055 20 SUB195 >= 3 saturated or aromatic nitrogen-containing ring size 6 0.052 96 SUB396 N(~C)(~O) 0.052 329 SUB577 N=C-C:C-[#1] 0.051 1819 SUB345 C(~C)(~H) 0.05 20 SUB414 S(~C)(~H) 0.05 99 SUB35 >= 2 S 0.049 376 SUB691 O-C-C-C-C-C-O 0.049 420 SUB543 O-C:C-[#1] 0.049 106 SUB302 N-O 0.048 81 SUB515 O-N-C-C 0.048 6 SUB479 S-C=N-[#1] 0.047 23 SUB498 O-C:C:N 0.045 51 SUB462 O-C-C=N 0.045 1033 SUB342 C(~C)(~C)(~O) 0.045 418 SUB34 >= 1 S 0.045 80 SUB688 O=C-C-C-C=O 0.045 663 SUB620 O-C-C=C-C 0.045 1024 SUB13 >= 16 C 0.044 511 SUB612 N-C-C-N-C 0.044 164 SUB701 O-C-C-C-C-C-O-C 0.044 446 SUB568 O-C-C-O 0.044 78 SUB611 C-O-C-O-C 0.043 113 SUB484 N-S-C:C 0.043 14 SUB784 OC1CCC(S)CC1 0.043 185 SUB350 C(~C)(~H)(~S) 0.043 5 SUB210 >= 5 saturated or aromatic heteroatom-containing ring size 6 0.043 71 SUB207 >= 5 any ring size 6 0.043 7 SUB482 O-S-C:C 0.043 230 SUB373 C(~H)(:C)(:N) 0.043 14 SUB721 Oc1ccc(S)cc1 0.042 463 SUB542 O-C:C-C 0.042 1 SUB124 >= 2 saturated or aromatic carbon-only ring size 3 0.042 524 SUB570 N-C-C-N 0.042 249 SUB715 Cc1ccc(O)cc1 0.042 17 SUB133 >= 1 saturated or aromatic heteroatom-containing ring size 4 0.041 465 SUB382 C(~O)(:C) 0.041 3 SUB52 >= 1 Al 0.041 95 SUB648 O=C-N-C-N 0.041 765 SUB393 N(~C)(~C)(~H) # positive weight on protein domain 0.241 1 PF02159 Oestrogen receptor 0.228 1 PF03073 TspO/MBR family 0.214 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.174 3 PF00128 Alpha amylase, catalytic domain 0.158 1 PF09396 Thrombin light chain 0.157 10 PF00664 ABC transporter transmembrane region 0.154 2 PF03414 Glycosyltransferase family 6 0.153 13 PF00005 ABC transporter 0.129 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.114 7 PF01471 Putative peptidoglycan binding domain 0.114 7 PF00045 Hemopexin 0.11 8 PF00413 Matrixin 0.098 6 PF00059 Lectin C-type domain 0.093 3 PF00167 Fibroblast growth factor 0.091 2 PF00989 PAS fold 0.089 27 PF00089 Trypsin 0.087 3 PF01401 Angiotensin-converting enzyme 0.085 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.085 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.081 3 PF00147 Fibrinogen beta and gamma chains, C-terminal globular domain 0.081 3 PF08702 Fibrinogen alpha/beta chain family 0.079 3 PF00027 Cyclic nucleotide-binding domain 0.077 9 PF00084 Sushi domain (SCR repeat), 0.066 3 PF01590 GAF domain 0.065 5 PF00343 Carbohydrate phosphorylase 0.064 3 PF00102 Protein-tyrosine phosphatase 0.062 7 PF01007 Inward rectifier potassium channel 0.059 1 PF05649 Peptidase family M13 0.059 5 PF07654 Immunoglobulin C1-set domain 0.059 1 PF01431 Peptidase family M13 0.058 3 PF00088 Trefoil (P-type), domain 0.058 3 PF01055 Glycosyl hydrolases family 31 0.056 1 PF12160 Fibrinogen alpha C domain 0.054 16 PF00282 Pyridoxal-dependent decarboxylase conserved domain 0.053 6 PF00051 Kringle domain 0.053 6 PF00702 haloacid dehalogenase-like hydrolase 0.048 1 PF03662 Glycosyl hydrolase family 79, N-terminal domain 0.048 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.047 4 PF01030 Receptor L domain 0.047 4 PF00757 Furin-like cysteine rich region 0.046 1 PF00143 Interferon alpha/beta domain 0.044 4 PF07885 Ion channel 0.044 3 PF08441 Integrin alpha 0.043 8 PF07686 Immunoglobulin V-set domain 0.042 1 PF01182 Glucosamine-6-phosphate isomerases/6-phosphogluconolactonase 0.042 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.041 4 PF00689 Cation transporting ATPase, C-terminus 0.041 4 PF00690 Cation transporter/ATPase, N-terminus 0.041 1 PF08983 Domain of unknown function (DUF1856), 0.04 1 PF02223 Thymidylate kinase 0.04 2 PF00357 Integrin alpha cytoplasmic region 0.04 11 PF00266 Aminotransferase class-V 0.039 2 PF01068 ATP dependent DNA ligase domain 0.039 3 PF01370 NAD dependent epimerase/dehydratase family 0.039 2 PF04679 ATP dependent DNA ligase C terminal region 0.037 1 PF02260 FATC domain 0.037 5 PF00122 E1-E2 ATPase 0.037 1 PF08771 Rapamycin binding domain 0.037 2 PF03727 Hexokinase 0.037 3 PF01462 Leucine rich repeat N-terminal domain 0.037 2 PF00349 Hexokinase 0.037 1 PF02259 FAT domain 0.036 3 PF02196 Raf-like Ras-binding domain 0.036 1 PF07966 A1 Propeptide 0.034 4 PF00254 FKBP-type peptidyl-prolyl cis-trans isomerase 0.034 2 PF00026 Eukaryotic aspartyl protease 0.032 5 PF00149 Calcineurin-like phosphoesterase 0.032 4 PF00337 Galactoside-binding lectin 0.031 2 PF00068 Phospholipase A2 0.031 2 PF00930 Dipeptidyl peptidase IV (DPP IV), N-terminal region 0.031 1 PF12497 Estrogen receptor beta 0.03 1 PF01704 UTP--glucose-1-phosphate uridylyltransferase 0.03 2 PF00151 Lipase 0.03 1 PF00293 NUDIX domain 0.029 1 PF00328 Histidine acid phosphatase 0.029 26 PF00105 Zinc finger, C4 type (two domains), 0.029 1 PF00129 Class I Histocompatibility antigen, domains alpha 1 and 2 0.028 3 PF08725 Integrin beta cytoplasmic domain 0.028 1 PF01532 Glycosyl hydrolase family 47 0.028 6 PF00041 Fibronectin type III domain 0.027 2 PF00024 PAN domain 0.027 2 PF03360 Glycosyltransferase family 43 0.027 2 PF00040 Fibronectin type II domain 0.026 1 PF02146 Sir2 family 0.026 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.026 8 PF00079 Serpin (serine protease inhibitor), 0.026 1 PF02267 ADP-ribosyl cyclase 0.026 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.025 1 PF02055 O-Glycosyl hydrolase family 30 0.025 4 PF08246 Cathepsin propeptide inhibitor domain (I29), 0.025 1 PF07221 N-acylglucosamine 2-epimerase (GlcNAc 2-epimerase), 0.025 1 PF05089 Alpha-N-acetylglucosaminidase (NAGLU), 0.025 1 PF00294 pfkB family carbohydrate kinase 0.025 1 PF07648 Kazal-type serine protease inhibitor domain 0.025 1 PF01869 BadF/BadG/BcrA/BcrD ATPase family 0.024 1 PF09193 Cholecystokinin A receptor, N-terminal 0.024 1 PF02065 Melibiase 0.024 2 PF00854 POT family 0.023 10 PF00255 Glutathione peroxidase 0.022 3 PF00002 7 transmembrane receptor (Secretin family), # high scoring drugs 11.262 1 636380 decasodium (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfonatooxy-tetrahydropyran-2-carboxylate 11.117 1 444410 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfooxy-tetrahydropyran-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4,5-dimethoxy-tetrahydropyran-2-carboxylic acid 10.966 7 772 6-[5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[5-(6-carboxy-4,5-dihydroxy-3-sulfooxy-tetrahydropyran-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxy-tetrahydropyran-2-yl]oxy-4-hydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid 9.63 4 6398525 aluminum; [(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4S,5R)-3,4,5-trisulfooxy-2-(sulfooxymethyl)tetrahydrofuran-2-yl]oxy-tetrahydropyran-4-yl] hydrogen sulfate; icosahydrate 9.58 1 449167 (2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol 9.58 1 4369393 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 9.531 1 5326879 [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone 9.354 1 448577 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 8.973 2 449209 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 8.918 2 449205 (2S,3R)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 8.918 1 449207 (2S,3R)-2-[4-[2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 8.633 1 4369394 (2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol 7.939 10 3488 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-benzamide 7.763 1 5280780 [(2R,3R,5S,7R,8R,9S)-2-[(1S,3S,4R,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-tetradeca-7,9,11,13-tetraenyl]-7-[(E)-3-[2-[(1S)-3-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxy-pentanoyl]amino]-1-methyl-propyl]oxazol-4-yl]allyl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate 7.638 4 129211 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide 7.511 3 37720 [(2R,3R,4S,5R)-2-hydroxy-5-[(2S,3R,4S,5R)-5-hydroxy-3,4-disulfooxy-tetrahydropyran-2-yl]oxy-3-sulfooxy-tetrahydropyran-4-yl] hydrogen sulfate 7.396 1 445018 (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-hexahydropyrimidine-4-carbohydroxamic acid 7.372 1 5288910 N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide 7.326 2 55283 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one 7.305 4 441184 (2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol 7.305 1 449165 (2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol 7.033 1 5289389 benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonyl-piperazine-1-carboxylate 6.617 3 445675 [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate 6.531 3 216239 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-pyridine-2-carboxamide 6.529 1 439265 (2S)-2-[[(2R)-2-[[hydroxy-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phosphoryl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid 6.524 1 47576 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone 6.486 1 5287415 (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(methanesulfonamido)pyrrolidine-2-carbohydroxamic acid 6.222 1 5459363 (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S,6R)-2,5-dihydroxy-3-[[(1S)-1-hydroxyethyl]amino]-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol 6.182 3 104865 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide 6.12 2 18068 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate 6.12 1 8629 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate 6.081 1 443932 3-[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 6.051 6 441074 (S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol 6.051 3 8549 (R)-(6-methoxy-4-quinolyl)-[(2S,5R)-5-vinylquinuclidin-2-yl]methanol 6.02 1 446165 (2R)-6-methoxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hex-4-ynoic acid 6.016 1 448828 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3R,4R,5S)-4,5-dihydroxy-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 6.004 1 4368 2-[(4-methoxyphenyl)sulfonyl-(3-pyridylmethyl)amino]-3-methyl-benzenecarbohydroxamic acid 5.89 2 5360373 3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl]amino]propyl-dimethyl-sulfonium 5.872 1 5288814 (3R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carbohydroxamic acid 5.848 1 439219 [(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate 5.801 1 441383 1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-isopropyl-piperazine 5.797 1 5326888 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide 5.717 2 445750 N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3-yl]acetamide 5.681 1 449164 (2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol 5.68 1 448317 1-[4-[4-[4-(2-ethoxyphenyl)sulfanyl-3-nitro-phenyl]-2-pyridyl]piperazin-1-yl]ethanone 5.669 1 62886 benzenesulfonate; 5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate 5.595 1 11953808 (2R)-3-[(2S,6R,8S,11R)-2-[(E,1R)-3-[(2S,2'R,4R,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylene-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-tetrahydrofuran]-2'-yl]-1-methyl-allyl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methyl-propanoic acid 5.534 1 445010 (2R)-4-(methoxyamino)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carbohydroxamic acid 5.514 3 5361 8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid 5.475 1 5288504 (2R,3R,4S)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)tetrahydropyran-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate 5.471 1 43592 (6R,7R)-7-[(2-hydroxy-2-phenyl-acetyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5.463 2 5212 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one 5.456 1 110634 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one 5.425 1 5288499 (2R,3R,4S)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate 5.347 3 444389 [(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)tetrahydropyran-3-yl]sulfamic acid 5.346 10 3958 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one 5.339 1 5391 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one 5.294 3 439174 N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide 5.294 4 82313 N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide 5.294 1 445246 N-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide 5.278 1 3033621 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile 5.269 1 5355 N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoyl-benzamide 5.139 1 5287429 5-[[4-[[(1S)-1-acetyl-3-hydroxy-3-oxo-propyl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxy-benzoic acid 5.135 1 445459 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenyl-propanoyl]azetidine-3-carboxylic acid 5.115 1 168399 (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2R)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxo-butanoic acid 5.088 5 2471 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid 5.018 1 969472 [(7S)-6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 5.018 1 5735 [6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 5.016 2 55891 (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxy-propoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid 5.015 1 6918523 3-(1-methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxy-benzenesulfonamide 4.956 1 16131215 relix 4.922 1 4849 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid 4.88 1 17473 (2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid 4.867 2 4616 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one 4.844 1 41744 [2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] pentanoate 4.809 1 445456 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 4.761 1 444440 (2S,3R,4S,5S,6R)-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]tetrahydropyran-2,3,4-triol 4.661 1 448008 2-chloro-5-[[4-(3-chlorophenyl)-2,5-dioxo-pyrrol-3-yl]amino]benzoic acid 4.653 1 656957 (2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3-yl]sulfanyl-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 4.648 4 3016 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one 4.614 1 5462516 (1R,2R,4R,6S,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[4-[4-(3-pyridyl)imidazol-1-yl]butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone 4.605 1 444037 (2R,3S,4S,5R,6R,8R,10S,11R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6,11,12-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10,12-hexamethyl-14-oxacyclotetradecan-1-one 4.6 2 16129715 Unknown 4.579 1 68949 [(2R,3R,4S,6S)-3-hydroxy-6-[(2R,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-tetrahydropyran-3-yl]oxy-2-methyl-tetrahydropyran-3-yl]oxy-2-methyl-tetrahydropyran-4-yl] acetate 4.579 2 441207 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 4.565 1 121942 (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 4.56 1 445383 5-chloro-N-[2-[2-[2-[(5-chloro-1H-indole-2-carbonyl)amino]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide 4.525 1 448572 2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide 4.523 1 16129620 morelina 4.491 1 84571 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol 4.476 1 446388 (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-hydroxynonyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 4.466 2 30322 3-[(3S,5R,8R,9S,10S,12R,13S,14S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 4.464 1 6918289 sirolimus 4.459 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 4.434 2 2809 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid 4.393 2 60838 notecan 4.373 1 5288596 N-[4-[[(1R)-1-(hydroxycarbamoyl)-2-methyl-propyl]-(2-morpholinoethyl)sulfamoyl]phenyl]-4-pentyl-benzamide 4.319 9 3393 7-chloro-1-(2-diethylaminoethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one 4.269 1 3369 7-chloro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one 4.258 1 448661 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-(4-sulfamoylphenyl)benzofuran-6-sulfonamide # high scoring proteins 9.532 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 9.532 5 AMYS_HUMAN nil 9.51 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 9.275 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 8.629 19 BZRP_HUMAN nil 5.677 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 5.438 6 MMP9_HUMAN Matrix metalloproteinase-9 (MMP-9) (EC 3.4.24.35) (92 kDa type IV collagenase) (92 kDa gelatinase) (Gelatinase B) (GELB) [Cleaved into: 67 kDa matrix metalloproteinase-9, 82 kDa matrix metalloproteinase-9] 5.438 3 MMP2_HUMAN 72 kDa type IV collagenase (EC 3.4.24.24) (72 kDa gelatinase) (Matrix metalloproteinase-2) (MMP-2) (Gelatinase A) (TBE-1) [Cleaved into: PEX] 5.102 1 MMP16_HUMAN Matrix metalloproteinase-16 (MMP-16) (EC 3.4.24.-) (Membrane-type matrix metalloproteinase 3) (MT-MMP 3) (MTMMP3) (Membrane-type-3 matrix metalloproteinase) (MT3-MMP) (MT3MMP) (MMP-X2) 4.721 6 MMP8_HUMAN Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL) 4.721 7 MMP13_HUMAN Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13) 4.721 14 MMP3_HUMAN Stromelysin-1 (SL-1) (EC 3.4.24.17) (Matrix metalloproteinase-3) (MMP-3) (Transin-1) 4.721 6 MMP12_HUMAN Macrophage metalloelastase (MME) (EC 3.4.24.65) (Matrix metalloproteinase-12) (MMP-12) (Macrophage elastase) (ME) (hME) 4.565 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 4.533 2 FRAP_HUMAN Serine/threonine-protein kinase mTOR (EC 2.7.11.1) (Mammalian target of rapamycin) (mTOR) (FKBP12-rapamycin complex-associated protein) (FK506-binding protein 12-rapamycin complex-associated protein 1) (Rapamycin target protein 1) (RAPT1) 4.425 6 NEP_HUMAN Neprilysin (EC 3.4.24.11) (Neutral endopeptidase 24.11) (Neutral endopeptidase) (NEP) (Enkephalinase) (Atriopeptidase) (Common acute lymphocytic leukemia antigen) (CALLA) (CD antigen CD10) 4.098 10 BGAT_HUMAN Histo-blood group ABO system transferase (NAGAT) (Glycoprotein-fucosylgalactoside alpha-N-acetylgalactosaminyltransferase) (EC 2.4.1.40) (Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase) (Histo-blood group A transferase) (A transferase) (Glycoprotein-fucosylgalactoside alpha-galactosyltransferase) (EC 2.4.1.37) (Fucosylglycoprotein 3-alpha-galactosyltransferase) (Histo-blood group B transferase) (B transferase) [Cleaved into: Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase soluble form] 4.098 1 Q9NY01_HUMAN nil 4.092 15 KCNH2_HUMAN Potassium voltage-gated channel subfamily H member 2 (Voltage-gated potassium channel subunit Kv11.1) (Ether-a-go-go-related gene potassium channel 1) (Ether-a-go-go-related protein 1) (Eag-related protein 1) (ERG-1) (hERG-1) (hERG1) (H-ERG) (Eag homolog) 4.092 1 KCNH6_HUMAN Potassium voltage-gated channel subfamily H member 6 (Voltage-gated potassium channel subunit Kv11.2) (Ether-a-go-go-related gene potassium channel 2) (Ether-a-go-go-related protein 2) (Eag-related protein 2) (ERG-2) (hERG-2) (hERG2) 3.779 1 SLC31_HUMAN Neutral and basic amino acid transport protein rBAT (NBAT) (B(0,+)-type amino acid transport protein) (D2h) 3.541 1 FIBB_HUMAN Fibrinogen beta chain [Cleaved into: Fibrinopeptide B] 3.541 1 FIBG_HUMAN Fibrinogen gamma chain 3.476 23 MDR1_HUMAN Multidrug resistance protein 1 (EC 3.6.3.44) (ATP-binding cassette sub-family B member 1) (P-glycoprotein 1) (CD antigen CD243) 3.476 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 3.476 2 CFTR_HUMAN Cystic fibrosis transmembrane conductance regulator (CFTR) (Channel conductance-controlling ATPase) (EC 3.6.3.49) (cAMP-dependent chloride channel) (ATP-binding cassette transporter sub-family C member 7) 3.476 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 3.476 5 MRP2_HUMAN Canalicular multispecific organic anion transporter 1 (ATP-binding cassette sub-family C member 2) (Multidrug resistance-associated protein 2) (Canalicular multidrug resistance protein) 3.476 1 TAP1_HUMAN Antigen peptide transporter 1 (APT1) (Peptide transporter TAP1) (ATP-binding cassette sub-family B member 2) (Peptide supply factor 1) (Peptide transporter PSF1) (PSF-1) (Peptide transporter involved in antigen processing 1) (Really interesting new gene 4 protein) 3.476 1 MRP4_HUMAN Multidrug resistance-associated protein 4 (ATP-binding cassette sub-family C member 4) (MRP/cMOAT-related ABC transporter) (Multi-specific organic anion transporter B) (MOAT-B) 3.476 1 MRP3_HUMAN Canalicular multispecific organic anion transporter 2 (ATP-binding cassette sub-family C member 3) (Multidrug resistance-associated protein 3) (Multi-specific organic anion transporter D) (MOAT-D) 3.476 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 3.476 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 3.397 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 2.979 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 2.979 19 AT1A1_HUMAN Sodium/potassium-transporting ATPase subunit alpha-1 (Na(+)/K(+) ATPase alpha-1 subunit) (EC 3.6.3.9) (Sodium pump subunit alpha-1) 2.979 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 2.665 1 ADA33_HUMAN Disintegrin and metalloproteinase domain-containing protein 33 (ADAM 33) (EC 3.4.24.-) 2.592 1 SFTPD_HUMAN Pulmonary surfactant-associated protein D (SP-D) (PSP-D) (Lung surfactant protein D) (Collectin-7) 2.499 1 LYAG_HUMAN Lysosomal alpha-glucosidase (EC 3.2.1.20) (Acid maltase) (Aglucosidase alfa) [Cleaved into: 76 kDa lysosomal alpha-glucosidase, 70 kDa lysosomal alpha-glucosidase] 2.499 3 MGA_HUMAN Maltase-glucoamylase, intestinal [Includes: Maltase (EC 3.2.1.20) (Alpha-glucosidase), Glucoamylase (EC 3.2.1.3) (Glucan 1,4-alpha-glucosidase)] 2.499 1 SUIS_HUMAN Sucrase-isomaltase, intestinal [Cleaved into: Sucrase (EC 3.2.1.48), Isomaltase (EC 3.2.1.10)] 2.472 2 FA9_HUMAN Coagulation factor IX (EC 3.4.21.22) (Christmas factor) (Plasma thromboplastin component) (PTC) [Cleaved into: Coagulation factor IXa light chain, Coagulation factor IXa heavy chain] 2.472 1 PROZ_HUMAN Vitamin K-dependent protein Z 2.472 2 PROC_HUMAN Vitamin K-dependent protein C (EC 3.4.21.69) (Autoprothrombin IIA) (Anticoagulant protein C) (Blood coagulation factor XIV) [Cleaved into: Vitamin K-dependent protein C light chain, Vitamin K-dependent protein C heavy chain, Activation peptide] 2.472 7 FA7_HUMAN Coagulation factor VII (EC 3.4.21.21) (Serum prothrombin conversion accelerator) (SPCA) (Proconvertin) (Eptacog alfa) [Cleaved into: Factor VII light chain, Factor VII heavy chain] 2.472 3 FA10_HUMAN Coagulation factor X (EC 3.4.21.6) (Stuart factor) (Stuart-Prower factor) [Cleaved into: Factor X light chain, Factor X heavy chain, Activated factor Xa heavy chain] 2.465 7 LYAM3_HUMAN P-selectin (Granule membrane protein 140) (GMP-140) (Platelet activation dependent granule-external membrane protein) (PADGEM) (Leukocyte-endothelial cell adhesion molecule 3) (LECAM3) (CD62 antigen-like family member P) (CD antigen CD62P) 2.465 3 LYAM2_HUMAN E-selectin (Endothelial leukocyte adhesion molecule 1) (ELAM-1) (Leukocyte-endothelial cell adhesion molecule 2) (LECAM2) (CD62 antigen-like family member E) (CD antigen CD62E) 2.266 1 DNL3_HUMAN nil 2.22 3 RENI_HUMAN Renin (EC 3.4.23.15) (Angiotensinogenase) 2.187 1 INSR_HUMAN Insulin receptor (IR) (EC 2.7.10.1) (CD antigen CD220) [Cleaved into: Insulin receptor subunit alpha, Insulin receptor subunit beta] 2.187 3 IGF1R_HUMAN Insulin-like growth factor 1 receptor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD antigen CD221) [Cleaved into: Insulin-like growth factor 1 receptor alpha chain, Insulin-like growth factor 1 receptor beta chain] 2.161 4 PLMN_HUMAN Plasminogen (EC 3.4.21.7) [Cleaved into: Plasmin heavy chain A, Activation peptide, Angiostatin, Plasmin heavy chain A, short form, Plasmin light chain B] 2.161 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 2.132 3 ITAL_HUMAN Integrin alpha-L (Leukocyte adhesion glycoprotein LFA-1 alpha chain) (LFA-1A) (Leukocyte function-associated molecule 1 alpha chain) (CD11 antigen-like family member A) (CD antigen CD11a) 2.061 2 ZA2G_HUMAN Zinc-alpha-2-glycoprotein (Zn-alpha-2-glycoprotein) (Zn-alpha-2-GP) 2.05 1 TSP1_HUMAN Thrombospondin-1 2.05 1 DNL1_HUMAN nil 2.02 1 ITA2B_HUMAN Integrin alpha-IIb (Platelet membrane glycoprotein IIb) (GPalpha IIb) (GPIIb) (CD antigen CD41) [Cleaved into: Integrin alpha-IIb heavy chain, Integrin alpha-IIb light chain, form 1, Integrin alpha-IIb light chain, form 2] 2.008 5 FGF2_HUMAN Heparin-binding growth factor 2 (HBGF-2) (Basic fibroblast growth factor) (BFGF) 2.008 1 FGF4_HUMAN Fibroblast growth factor 4 (FGF-4) (Heparin secretory-transforming protein 1) (HSTF-1) (HST-1) (HST) (Transforming protein KS3) (Heparin-binding growth factor 4) (HBGF-4) 2.008 5 FGF1_HUMAN Heparin-binding growth factor 1 (HBGF-1) (Acidic fibroblast growth factor) (aFGF) (Beta-endothelial cell growth factor) (ECGF-beta) 1.993 1 ABCG1_HUMAN ATP-binding cassette sub-family G member 1 (ATP-binding cassette transporter 8) (White protein homolog) 1.993 7 ABCG2_HUMAN ATP-binding cassette sub-family G member 2 (Placenta-specific ATP-binding cassette transporter) (Breast cancer resistance protein) (Mitoxantrone resistance-associated protein) (CDw338) (CD antigen CD338) 1.99 1 BGLR_HUMAN Beta-glucuronidase (EC 3.2.1.31) (Beta-G1) 1.967 1 KCNH7_HUMAN Potassium voltage-gated channel subfamily H member 7 (Voltage-gated potassium channel subunit Kv11.3) (Ether-a-go-go-related gene potassium channel 3) (Ether-a-go-go-related protein 3) (Eag-related protein 3) (ERG-3) (hERG-3) 1.932 1 HXK4_HUMAN Glucokinase (EC 2.7.1.2) (Hexokinase type IV) (HK IV) (Hexokinase-4) (HK4) (Hexokinase-D) 1.932 4 HXK1_HUMAN Hexokinase-1 (EC 2.7.1.1) (Hexokinase type I) (HK I) (Brain form hexokinase) 1.915 10 PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE) 1.915 1 PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17) (EC 3.1.4.35) 1.915 2 PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) (Cyclic GMP-stimulated phosphodiesterase) (CGS-PDE) (cGSPDE) 1.885 9 ACET_HUMAN nil 1.885 1 ACE2_HUMAN Angiotensin-converting enzyme 2 (EC 3.4.17.-) (ACE-related carboxypeptidase) (Angiotensin-converting enzyme homolog) (ACEH) (Metalloprotease MPROT15) [Cleaved into: Processed angiotensin-converting enzyme 2] 1.885 16 ACE_HUMAN Angiotensin-converting enzyme (ACE) (EC 3.4.15.1) (EC 3.2.1.-) (Dipeptidyl carboxypeptidase I) (Kininase II) (CD antigen CD143) [Cleaved into: Angiotensin-converting enzyme, soluble form] 1.778 1 HPSE_HUMAN Heparanase (EC 3.2.-.-) (Heparanase-1) (Hpa1) (Endo-glucoronidase) [Cleaved into: Heparanase 8 kDa subunit, Heparanase 50 kDa subunit] 1.76 1 MOCOS_HUMAN Molybdenum cofactor sulfurase (MoCo sulfurase) (MOS) (EC 4.4.-.-) (HMCS) 1.76 2 ERBB2_HUMAN Receptor tyrosine-protein kinase erbB-2 (EC 2.7.10.1) (p185erbB2) (Proto-oncogene c-ErbB-2) (Proto-oncogene Neu) (Tyrosine kinase-type cell surface receptor HER2) (Metastatic lymph node gene 19 protein) (MLN 19) (CD antigen CD340) 1.76 5 EGFR_HUMAN Epidermal growth factor receptor (EC 2.7.10.1) (Receptor tyrosine-protein kinase erbB-1) (Proto-oncogene c-ErbB-1) 1.715 2 CFAB_HUMAN Complement factor B (EC 3.4.21.47) (C3/C5 convertase) (Properdin factor B) (Glycine-rich beta glycoprotein) (GBG) (PBF2) [Cleaved into: Complement factor B Ba fragment, Complement factor B Bb fragment] 1.707 3 IFNB_HUMAN Interferon beta (IFN-beta) (Fibroblast interferon) 1.669 1 PROS_HUMAN Vitamin K-dependent protein S 1.621 1 APOH_HUMAN Beta-2-glycoprotein 1 (Beta-2-glycoprotein I) (Beta(2)GPI) (B2GPI) (Apolipoprotein H) (Apo-H) (Activated protein C-binding protein) (APC inhibitor) (Anticardiolipin cofactor) 1.615 1 IRK12_HUMAN ATP-sensitive inward rectifier potassium channel 12 (Potassium channel, inwardly rectifying subfamily J member 12) (Inward rectifier K(+) channel Kir2.2) (IRK-2) (Inward rectifier K(+) channel Kir2.2v) 1.587 2 ABCA1_HUMAN ATP-binding cassette sub-family A member 1 (ATP-binding cassette transporter 1) (ATP-binding cassette 1) (ABC-1) (Cholesterol efflux regulatory protein) 1.576 3 GNPI_HUMAN nil 1.567 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 1.522 1 PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) (Protein-tyrosine phosphatase 2C) (PTP-2C) (Protein-tyrosine phosphatase 1D) (PTP-1D) (SH-PTP3) (SH-PTP2) (SHP-2) (Shp2) 1.515 2 C1S_HUMAN Complement C1s subcomponent (EC 3.4.21.42) (Complement component 1 subcomponent s) (C1 esterase) [Cleaved into: Complement C1s subcomponent heavy chain, Complement C1s subcomponent light chain] 1.515 2 C1R_HUMAN Complement C1r subcomponent (EC 3.4.21.41) (Complement component 1 subcomponent r) [Cleaved into: Complement C1r subcomponent heavy chain, Complement C1r subcomponent light chain] 1.511 1 CD248_HUMAN Endosialin (Tumor endothelial marker 1) (CD antigen CD248) 1.485 1 REG1A_HUMAN Lithostathine-1-alpha (Pancreatic stone protein) (PSP) (Pancreatic thread protein) (PTP) (Islet of Langerhans regenerating protein) (REG) (Regenerating islet-derived protein 1-alpha) (REG-1-alpha) (Regenerating protein I alpha) (Islet cells regeneration factor) (ICRF) 1.485 2 CD209_HUMAN CD209 antigen (Dendritic cell-specific ICAM-3-grabbing non-integrin 1) (DC-SIGN1) (DC-SIGN) (C-type lectin domain family 4 member L) (CD antigen CD209) 1.483 8 DTYMK_HUMAN nil 1.47 3 SO1B1_HUMAN Solute carrier organic anion transporter family member 1B1 (Solute carrier family 21 member 6) (Sodium-independent organic anion-transporting polypeptide 2) (OATP-2) (OATP-C) (Liver-specific organic anion transporter 1) (LST-1) 1.444 15 UROK_HUMAN Urokinase-type plasminogen activator (U-plasminogen activator) (uPA) (EC 3.4.21.73) [Cleaved into: Urokinase-type plasminogen activator long chain A, Urokinase-type plasminogen activator short chain A, Urokinase-type plasminogen activator chain B] 1.444 1 APOA_HUMAN Apolipoprotein(a) (Apo(a)) (Lp(a)) (EC 3.4.21.-) 1.441 1 O43923_HUMAN Metalloproteinase 1.418 10 GBRA2_HUMAN Gamma-aminobutyric acid receptor subunit alpha-2 (GABA(A) receptor subunit alpha-2) 1.418 1 ACHA9_HUMAN Neuronal acetylcholine receptor subunit alpha-9 (Nicotinic acetylcholine receptor subunit alpha-9) (NACHR alpha-9) #### component 15: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.192 2 SUB60 >= 1 Co 0.143 89 SUB368 C(~H)(~O)(~O) 0.135 80 SUB348 C(~C)(~H)(~O)(~O) 0.124 5 SUB172 >= 5 any ring size 5 0.111 127 SUB662 O-C-O-C-C 0.111 127 SUB564 O-C-O-C 0.1 1834 SUB1 >= 4 H 0.081 1793 SUB11 >= 4 C 0.077 1488 SUB680 C-C-C-C-C-C 0.077 6 SUB649 O=N-C:C-N 0.075 32 SUB165 >= 4 any ring size 5 0.074 1787 SUB333 C(~C)(~C) 0.072 18 SUB429 C(#C)(-H) 0.072 78 SUB611 C-O-C-O-C 0.065 1219 SUB375 C(~H)(~H)(~H) 0.065 27 SUB418 C#C 0.065 27 SUB428 C(#C)(-C) 0.063 249 SUB702 O-C-C-C-C-C(O)-C 0.061 21 SUB461 C-C-C#C 0.06 13 SUB588 N-C:C-O-[#1] 0.06 85 SUB153 >= 2 saturated or aromatic nitrogen-containing ring size 5 0.06 119 SUB717 Cc1ccc(N)cc1 0.059 31 SUB160 >= 3 saturated or aromatic nitrogen-containing ring size 5 0.058 14 SUB437 C(-C)(-H)(=O) 0.057 23 SUB498 O-C:C:N 0.055 21 SUB480 S-C-S-C 0.053 190 SUB460 S(=O)(=O) 0.053 637 SUB419 C=N 0.053 40 SUB395 N(~C)(~H)(~N) 0.053 25 SUB168 >= 4 saturated or aromatic heteroatom-containing ring size 5 0.053 86 SUB422 C=S 0.05 25 SUB420 C#N 0.05 195 SUB459 S(-O)(=O) 0.049 31 SUB813 NC1CC(N)CCC1 0.049 74 SUB468 C=N-N-C 0.049 24 SUB750 Nc1cc(N)ccc1 0.048 88 SUB365 C(~F)(:C) 0.047 129 SUB708 O=C-C-C-C-C(N)-C 0.046 1559 SUB179 >= 1 any ring size 6 0.046 152 SUB306 N-S 0.046 35 SUB617 C:C:N:N:C 0.046 44 SUB523 C-N-N-[#1] 0.046 24 SUB117 >= 1 saturated or aromatic carbon-only ring size 3 0.045 403 SUB540 N=C-C-[#1] 0.044 539 SUB257 >= 1 hetero-aromatic ring 0.043 461 SUB388 C(:C)(:N) 0.043 37 SUB116 >= 1 any ring size 3 0.043 201 SUB704 O-C-C-C-C-C(N)-C 0.043 43 SUB544 O-C:C-N 0.043 50 SUB399 N(~H)(~N) 0.042 14 SUB511 [#1]-N-N-[#1] 0.042 574 SUB443 C(-C)(=N) 0.042 132 SUB400 N(~H)(:C) 0.041 478 SUB359 C(~C)(:N) 0.041 528 SUB539 N=C-C-C 0.041 130 SUB528 C:C:N-[#1] 0.041 79 SUB489 N-C=N-[#1] 0.04 14 SUB167 >= 4 saturated or aromatic nitrogen-containing ring size 5 0.039 62 SUB645 C-C=N-N-C 0.039 441 SUB524 N:C:C-C 0.039 30 SUB449 C(-H)(=O) 0.039 333 SUB682 O-C-C-C-C-O 0.039 475 SUB556 N=C-C=C 0.038 10 SUB36 >= 4 S 0.038 37 SUB771 Nc1c(N)cccc1 0.038 1 SUB124 >= 2 saturated or aromatic carbon-only ring size 3 0.038 37 SUB834 NC1C(N)CCCC1 0.037 31 SUB263 >= 4 hetero-aromatic rings 0.037 119 SUB301 N-N 0.037 386 SUB358 C(~C)(:C)(:N) 0.037 386 SUB531 N:C-C:C 0.037 930 SUB690 O-C-C-C-C-C-C 0.037 232 SUB756 Cc1c(C)cccc1 0.036 53 SUB478 N-N-C:C 0.035 429 SUB507 C-C:N:C 0.035 1 SUB197 >= 3 unsaturated non-aromatic carbon-only ring size 6 0.035 429 SUB473 C:N:C-C 0.035 443 SUB404 N(:C)(:C) 0.034 14 SUB677 N#C-C-C-C 0.034 51 SUB462 O-C-C=N 0.034 70 SUB481 C:S:C-C 0.034 673 SUB182 >= 1 saturated or aromatic heteroatom-containing ring size 6 0.034 30 SUB474 S-C:N:C 0.034 430 SUB483 C:N-C:C 0.033 459 SUB397 N(~C)(:C) 0.033 1657 SUB583 C-C-C-C-C 0.033 37 SUB196 >= 3 saturated or aromatic heteroatom-containing ring size 6 0.033 36 SUB497 N:N-C-[#1] 0.032 96 SUB396 N(~C)(~O) 0.032 57 SUB337 C(~C)(~C)(~C)(~N) 0.032 433 SUB432 C(-C)(-C)(=N) 0.031 49 SUB514 S:C:C-[#1] 0.031 107 SUB516 N-N-C-C 0.03 404 SUB451 C(-N)(=N) 0.03 150 SUB687 O=C-C-C-C-O 0.029 1106 SUB300 N-H 0.029 567 SUB454 N(-C)(=C) 0.029 179 SUB458 S(-C)(=O) 0.029 179 SUB415 S(~C)(~O) 0.029 253 SUB433 C(-C)(-C)(=O) # positive weight on protein domain 0.178 1 PF02161 Progesterone receptor 0.162 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.161 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.155 4 PF00194 Eukaryotic-type carbonic anhydrase 0.138 3 PF01593 Flavin containing amine oxidoreductase 0.131 3 PF00128 Alpha amylase, catalytic domain 0.12 2 PF01122 Eukaryotic cobalamin-binding protein 0.114 5 PF00667 FAD binding domain 0.114 5 PF00258 Flavodoxin 0.112 1 PF00186 Dihydrofolate reductase 0.098 3 PF02898 Nitric oxide synthase, oxygenase domain 0.098 6 PF00175 Oxidoreductase NAD-binding domain 0.088 9 PF00209 Sodium:neurotransmitter symporter family 0.085 43 PF00069 Protein kinase domain 0.085 1 PF01642 Methylmalonyl-CoA mutase 0.085 1 PF01923 Cobalamin adenosyltransferase 0.085 1 PF03308 ArgK protein 0.082 4 PF00431 CUB domain 0.081 10 PF07645 Calcium-binding EGF domain 0.081 27 PF00089 Trypsin 0.078 2 PF02310 B12 binding domain 0.075 2 PF03414 Glycosyltransferase family 6 0.074 3 PF00156 Phosphoribosyl transferase domain 0.073 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.07 4 PF00962 Adenosine/AMP deaminase 0.069 3 PF00167 Fibroblast growth factor 0.068 2 PF01048 Phosphorylase superfamily 0.067 16 PF00282 Pyridoxal-dependent decarboxylase conserved domain 0.065 6 PF00051 Kringle domain 0.064 3 PF00147 Fibrinogen beta and gamma chains, C-terminal globular domain 0.064 3 PF08702 Fibrinogen alpha/beta chain family 0.06 11 PF00266 Aminotransferase class-V 0.056 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.056 1 PF08070 DTHCT (NUC029), region 0.056 1 PF00204 DNA gyrase B 0.056 1 PF00143 Interferon alpha/beta domain 0.055 4 PF03098 Animal haem peroxidase 0.054 12 PF03953 Tubulin C-terminal domain 0.054 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.052 19 PF00155 Aminotransferase class I and II 0.051 3 PF00057 Low-density lipoprotein receptor domain class A 0.05 1 PF08718 Glycolipid transfer protein (GLTP), 0.05 1 PF06628 Catalase-related immune-responsive 0.05 1 PF00199 Catalase 0.049 5 PF00571 CBS domain 0.049 5 PF07654 Immunoglobulin C1-set domain 0.049 8 PF06512 Sodium ion transport-associated 0.049 1 PF12160 Fibrinogen alpha C domain 0.047 5 PF00291 Pyridoxal-phosphate dependent enzyme 0.047 4 PF00042 Globin 0.046 6 PF00202 Aminotransferase class-III 0.046 9 PF00084 Sushi domain (SCR repeat), 0.044 3 PF00058 Low-density lipoprotein receptor repeat class B 0.044 1 PF10397 Adenylosuccinate lyase C-terminus 0.043 1 PF00294 pfkB family carbohydrate kinase 0.042 2 PF02727 Copper amine oxidase, N2 domain 0.042 4 PF00337 Galactoside-binding lectin 0.042 2 PF00930 Dipeptidyl peptidase IV (DPP IV), N-terminal region 0.042 2 PF01179 Copper amine oxidase, enzyme domain 0.042 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.042 26 PF00105 Zinc finger, C4 type (two domains), 0.042 20 PF00067 Cytochrome P450 0.042 2 PF02728 Copper amine oxidase, N3 domain 0.041 1 PF02065 Melibiase 0.039 2 PF07884 Vitamin K epoxide reductase family 0.037 1 PF01208 Uroporphyrinogen decarboxylase (URO-D), 0.036 6 PF00059 Lectin C-type domain 0.035 2 PF02784 Pyridoxal-dependent decarboxylase, pyridoxal binding domain 0.035 2 PF00278 Pyridoxal-dependent decarboxylase, C-terminal sheet domain 0.035 1 PF02166 Androgen receptor 0.035 5 PF00343 Carbohydrate phosphorylase 0.034 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.033 2 PF01063 Aminotransferase class IV 0.033 3 PF01055 Glycosyl hydrolases family 31 0.033 3 PF00088 Trefoil (P-type), domain 0.032 1 PF08491 Squalene epoxidase 0.032 13 PF03171 2OG-Fe(II), oxygenase superfamily 0.032 2 PF00206 Lyase 0.032 2 PF01126 Heme oxygenase 0.032 2 PF01068 ATP dependent DNA ligase domain 0.032 2 PF04679 ATP dependent DNA ligase C terminal region 0.031 1 PF00958 GMP synthase C terminal domain 0.031 6 PF00858 Amiloride-sensitive sodium channel 0.03 1 PF00293 NUDIX domain 0.03 14 PF00061 Lipocalin / cytosolic fatty-acid binding protein family 0.029 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.028 1 PF03781 Formylglycine-generating sulfatase enzyme 0.028 1 PF00328 Histidine acid phosphatase 0.027 2 PF03727 Hexokinase 0.027 6 PF00041 Fibronectin type III domain 0.027 2 PF00349 Hexokinase 0.026 2 PF00645 Poly(ADP-ribose), polymerase and DNA-Ligase Zn-finger region 0.026 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.025 1 PF00809 Pterin binding enzyme 0.025 1 PF02965 Vitamin B12 dependent methionine synthase, activation domain 0.025 1 PF02607 B12 binding domain 0.024 2 PF08399 VWA N-terminal 0.024 2 PF08473 Neuronal voltage-dependent calcium channel alpha 2acd 0.024 2 PF02743 Cache domain 0.023 1 PF03404 Mo-co oxidoreductase dimerisation domain # high scoring drugs 10.456 7 5462245 cobaltic [(2S,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [1-methyl-2-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] hydrogen phosphate cyanide 9.472 1 1893 7-nitro-1H-indazole 9.425 8 11953898 cobalt; [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(1S)-1-methyl-2-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] phosphate; hydrate 9.017 1 24239 6-nitro-1H-indazole 8.202 1 21501 5-nitro-1H-indazole 7.554 1 57166 3-[7-[1-[1-[8,12-bis(2-carboxyethyl)-17-(1-hydroxyethyl)-3,7,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-12-(1-hydroxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid 7.402 2 3637 phthalazin-1-ylhydrazine 7.127 1 1649 3-bromo-7-nitro-2H-indazole 6.941 4 6398525 aluminum; [(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4S,5R)-3,4,5-trisulfooxy-2-(sulfooxymethyl)tetrahydrofuran-2-yl]oxy-tetrahydropyran-4-yl] hydrogen sulfate; icosahydrate 6.708 1 7741 2-(1H-pyrazol-5-yl)ethanamine 6.701 1 447961 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]thiazol-2-amine 6.512 4 3406 4-methyl-1H-pyrazole 6.402 1 5327154 (2-methyl-5-phenyl-pyrazol-3-yl)sulfamic acid 6.359 1 132706 5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine 6.246 0 5078 N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine 5.978 12 2265 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine 5.659 1 2187 2-[3-(1-cyano-1-methyl-ethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methyl-propanenitrile 5.657 1 449088 N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide 5.654 1 4369379 6-[(3S)-3-benzylpiperazin-1-yl]-3-(2-naphthyl)-4-(4-pyridyl)pyridazine 5.611 1 447199 (2S,3R,4S,5R)-2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 5.539 1 5288116 5,6-dihydrobenzo[h]cinnolin-3-amine 5.512 1 1400 1-tert-butyl-3-(p-tolyl)pyrazolo[3,4-d]pyrimidin-4-amine 5.473 1 5287990 4-[[5-[(4-aminocyclohexyl)amino]-3-isopropyl-pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethyl-benzenesulfonamide 5.452 1 448171 1-tert-butyl-3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-1-ium-4-amine 5.293 1 8515 azolanthrone 5.197 1 5328 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide 5.185 2 1050 3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carbaldehyde 5.185 3 3902 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile 5.176 1 5287475 3-(3,8,13-trimethyl-20-phenyl-7,12-divinyl-23,24-dihydroporphyrin-2-yl)propanoic acid 5.171 1 656969 ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate 5.087 1 444410 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfooxy-tetrahydropyran-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4,5-dimethoxy-tetrahydropyran-2-carboxylic acid 5.051 3 37720 [(2R,3R,4S,5R)-2-hydroxy-5-[(2S,3R,4S,5R)-5-hydroxy-3,4-disulfooxy-tetrahydropyran-2-yl]oxy-3-sulfooxy-tetrahydropyran-4-yl] hydrogen sulfate 5.024 1 5326935 (6Z)-4-ethyl-3-hydroxy-6-[4-(1H-imidazol-5-yl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,4-dien-1-one 5.02 8 3878 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine 5.002 1 68271 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid 5.002 1 114935 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid 4.98 2 3033825 2-[[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]hydrazono]propanedinitrile 4.95 1 9547884 N'-[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]-N-hydroxy-formamidine 4.94 1 449167 (2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol 4.94 1 4369393 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 4.93 1 446752 5-methyl-6-[(5-quinolylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 4.904 1 447956 4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-amine 4.901 13 5288537 3-[18-(2-carboxyethyl)-8-ethyl-3,12,13,17-tetramethyl-7-vinyl-21,22-dihydroporphyrin-2-yl]propanoic acid 4.877 1 2354 4-[N'-(4-carbamimidoylphenyl)iminohydrazino]benzamidine 4.841 1 5459373 1-[3-[6-(cyclopropylmethylamino)imidazo[2,1-f]pyridazin-3-yl]phenyl]ethanone 4.816 2 5360373 3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl]amino]propyl-dimethyl-sulfonium 4.794 2 5719 N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethyl-acetamide 4.73 1 4369413 [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate 4.72 1 68602 5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole 4.719 1 448828 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3R,4R,5S)-4,5-dihydroxy-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 4.708 1 448173 (2R,3R,4S,5S,6R)-2-heptoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 4.706 1 448610 8-(pyrimidin-2-ylamino)naphthalene-2-carboxamidine 4.704 3 62852 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octoxy-tetrahydropyran-3,4,5-triol 4.698 1 447027 (2R,3R,4S,5R,6R)-2-hexoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 4.698 1 448294 (2R,3R,5R,6R)-2-hexoxy-6-(hydroxymethyl)tetrahydropyran-3,5-diol 4.663 0 123606 N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine 4.654 4 28417 azol 4.648 1 5487301 1-[[(Z)-[5-(hydroxymethyl)indol-3-ylidene]methyl]amino]-2-pentyl-guanidine 4.638 6 1054 4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol 4.63 1 5327131 5-(3-bromophenyl)-N-(4-pyridylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine 4.624 1 7099 acridine-3,6-diamine 4.61 1 4369524 5-(4,4-dimethyl-2-thioxo-1H-3,1-benzoxazin-6-yl)-1-methyl-pyrrole-2-carbonitrile 4.606 1 121942 (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 4.548 0 5358 1-[3-(2-dimethylaminoethyl)-1H-indol-5-yl]-N-methyl-methanesulfonamide 4.501 1 445456 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 4.47 1 84571 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol 4.47 2 5310966 enicline 4.457 1 446388 (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-hydroxynonyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 4.447 1 5289529 7-methoxy-8-(1-methylsulfonylpyrazol-4-yl)naphthalene-2-carboxamidine 4.426 1 5988 (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 4.414 1 447182 (2R,3R,4S,5S,6R)-6-methyltetrahydropyran-2,3,4,5-tetrol 4.414 1 444863 (2S,3S,4R,5S,6S)-6-methyltetrahydropyran-2,3,4,5-tetrol 4.414 24 439554 (2R,3S,4R,5S,6S)-6-methyltetrahydropyran-2,3,4,5-tetrol 4.394 0 4440 N-methyl-2-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]ethanesulfonamide 4.373 1 636380 decasodium (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfonatooxy-tetrahydropyran-2-carboxylate 4.343 1 445463 (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-octoxy-tetrahydropyran-2,4,5-triol 4.331 1 449096 4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid 4.315 0 6089 2-(1H-indol-3-yl)-N,N-dimethyl-ethanamine 4.304 2 3052776 (1R)-N-prop-2-ynylindan-1-amine 4.304 1 5289310 (1S)-N-prop-2-ynylindan-1-amine 4.301 1 4369394 (2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol 4.285 3 6540478 [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate 4.282 1 27934 3-[2-(4-pyridyl)ethyl]-1H-indole 4.278 3 439680 (2R,3S,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol 4.278 11 5793 (3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol 4.278 30 185698 (2S,3S,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol 4.266 1 19861 TADINE 4.224 3 444389 [(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)tetrahydropyran-3-yl]sulfamic acid 4.198 3 3675 phenethylhydrazine 4.194 1 9565 N-[5-(2-methoxyethoxy)pyrimidin-2-yl]benzenesulfonamide 4.154 1 443932 3-[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 4.138 1 5289295 (1R)-N-methyl-N-prop-2-ynyl-indan-1-amine 4.136 2 40973 (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-11-methylene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol 4.135 1 2608 4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide 4.122 2 5353980 (3E)-6-oxo-3-[[4-(2-pyridylsulfamoyl)phenyl]hydrazono]cyclohexa-1,4-diene-1-carboxylic acid 4.106 1 4845 6-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)pyridin-3-ol 4.095 1 3767 pyridine-4-carbohydrazide 4.073 1 445393 1eou 4.061 2 2662 4-[5-(p-tolyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide 4.046 1 5287989 5-chloro-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine # high scoring proteins 7.532 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 7.532 8 NOS2A_HUMAN nil 7.503 1 NOS1_HUMAN Nitric oxide synthase, brain (EC 1.14.13.39) (bNOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Constitutive NOS) (NC-NOS) 7.385 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 7.22 5 AMYS_HUMAN nil 7.22 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 7.214 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 6.848 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 5.391 2 NCPR_HUMAN NADPH--cytochrome P450 reductase (CPR) (P450R) (EC 1.6.2.4) 5.391 3 MTRR_HUMAN Methionine synthase reductase, mitochondrial (MSR) (EC 1.16.1.8) 5.317 2 MUTA_HUMAN Methylmalonyl-CoA mutase, mitochondrial (MCM) (EC 5.4.99.2) (Methylmalonyl-CoA isomerase) 5.018 3 METH_HUMAN Methionine synthase (EC 2.1.1.13) (5-methyltetrahydrofolate--homocysteine methyltransferase) (Vitamin-B12 dependent methionine synthase) (MS) 4.682 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 4.271 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 3.937 1 ST14_HUMAN Suppressor of tumorigenicity 14 protein (EC 3.4.21.109) (Serine protease 14) (Matriptase) (Membrane-type serine protease 1) (MT-SP1) (Prostamin) (Serine protease TADG-15) (Tumor-associated differentially-expressed gene 15 protein) 3.825 3 CATA_HUMAN Catalase (EC 1.11.1.6) 3.719 2 C1S_HUMAN Complement C1s subcomponent (EC 3.4.21.42) (Complement component 1 subcomponent s) (C1 esterase) [Cleaved into: Complement C1s subcomponent heavy chain, Complement C1s subcomponent light chain] 3.719 2 C1R_HUMAN Complement C1r subcomponent (EC 3.4.21.41) (Complement component 1 subcomponent r) [Cleaved into: Complement C1r subcomponent heavy chain, Complement C1r subcomponent light chain] 3.529 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 3.399 3 AOC3_HUMAN Membrane primary amine oxidase (EC 1.4.3.21) (Copper amine oxidase) (Semicarbazide-sensitive amine oxidase) (SSAO) (Vascular adhesion protein 1) (VAP-1) (HPAO) 3.399 2 ABP1_HUMAN Amiloride-sensitive amine oxidase [copper-containing] (Diamine oxidase) (DAO) (EC 1.4.3.22) (Amiloride-binding protein) (ABP) (Histaminase) (Kidney amine oxidase) (KAO) 3.327 1 TSP1_HUMAN Thrombospondin-1 3.236 2 TCO2_HUMAN Transcobalamin-2 (TC-2) (Transcobalamin II) (TC II) (TCII) 3.236 2 TCO1_HUMAN Transcobalamin-1 (TC-1) (Transcobalamin I) (TC I) (TCI) 3.233 2 MMAB_HUMAN Cob(I)yrinic acid a,c-diamide adenosyltransferase, mitochondrial (EC 2.5.1.17) (Cob(I)alamin adenosyltransferase) (Methylmalonic aciduria type B protein) 3.233 2 MMAA_HUMAN Methylmalonic aciduria type A protein, mitochondrial 3.084 1 LRP2_HUMAN Low-density lipoprotein receptor-related protein 2 (LRP-2) (Megalin) (Glycoprotein 330) (gp330) 3.084 3 LDLR_HUMAN Low-density lipoprotein receptor (LDL receptor) 3.048 1 ADA33_HUMAN Disintegrin and metalloproteinase domain-containing protein 33 (ADAM 33) (EC 3.4.24.-) 3.032 6 AOFA_HUMAN Amine oxidase [flavin-containing] A (EC 1.4.3.4) (Monoamine oxidase type A) (MAO-A) 3.032 1 SMOX_HUMAN Spermine oxidase (EC 1.5.3.16) (Polyamine oxidase 1) (PAO-1) (PAOh1) 3.032 16 AOFB_HUMAN Amine oxidase [flavin-containing] B (EC 1.4.3.4) (Monoamine oxidase type B) (MAO-B) 2.959 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 2.959 2 CAH12_HUMAN Carbonic anhydrase 12 (EC 4.2.1.1) (Carbonic anhydrase XII) (CA-XII) (Carbonate dehydratase XII) (Tumor antigen HOM-RCC-3.1.3) 2.959 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 2.959 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 2.874 1 SLC31_HUMAN Neutral and basic amino acid transport protein rBAT (NBAT) (B(0,+)-type amino acid transport protein) (D2h) 2.824 1 FIBB_HUMAN Fibrinogen beta chain [Cleaved into: Fibrinopeptide B] 2.824 1 FIBG_HUMAN Fibrinogen gamma chain 2.793 1 XDH_HUMAN Xanthine dehydrogenase/oxidase [Includes: Xanthine dehydrogenase (XD) (EC 1.17.1.4), Xanthine oxidase (XO) (EC 1.17.3.2) (Xanthine oxidoreductase)] 2.535 2 CUBN_HUMAN Cubilin (Intrinsic factor-cobalamin receptor) (Intrinsic factor-vitamin B12 receptor) (460 kDa receptor) (Intestinal intrinsic factor receptor) 2.522 2 PUR8_HUMAN Adenylosuccinate lyase (ASL) (EC 4.3.2.2) (Adenylosuccinase) (ASase) 2.404 1 DNL3_HUMAN nil 2.288 1 BGLR_HUMAN Beta-glucuronidase (EC 3.2.1.31) (Beta-G1) 2.232 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 2.232 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 2.141 3 IFNB_HUMAN Interferon beta (IFN-beta) (Fibroblast interferon) 2.082 6 CAC2D_HUMAN nil 2.082 1 Q9NY47_HUMAN nil 2.072 1 MOCOS_HUMAN Molybdenum cofactor sulfurase (MoCo sulfurase) (MOS) (EC 4.4.-.-) (HMCS) 2.017 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 2.007 10 BGAT_HUMAN Histo-blood group ABO system transferase (NAGAT) (Glycoprotein-fucosylgalactoside alpha-N-acetylgalactosaminyltransferase) (EC 2.4.1.40) (Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase) (Histo-blood group A transferase) (A transferase) (Glycoprotein-fucosylgalactoside alpha-galactosyltransferase) (EC 2.4.1.37) (Fucosylglycoprotein 3-alpha-galactosyltransferase) (Histo-blood group B transferase) (B transferase) [Cleaved into: Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase soluble form] 2.007 1 Q9NY01_HUMAN nil 1.958 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 1.956 1 EGF_HUMAN Pro-epidermal growth factor (EGF) [Cleaved into: Epidermal growth factor (Urogastrone)] 1.953 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 1.953 4 PLMN_HUMAN Plasminogen (EC 3.4.21.7) [Cleaved into: Plasmin heavy chain A, Activation peptide, Angiostatin, Plasmin heavy chain A, short form, Plasmin light chain B] 1.94 4 PUR1_HUMAN Amidophosphoribosyltransferase (ATase) (EC 2.4.2.14) (Glutamine phosphoribosylpyrophosphate amidotransferase) (GPAT) 1.93 3 TPA_HUMAN Tissue-type plasminogen activator (t-plasminogen activator) (t-PA) (tPA) (EC 3.4.21.68) (Alteplase) (Reteplase) [Cleaved into: Tissue-type plasminogen activator chain A, Tissue-type plasminogen activator chain B] 1.908 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 1.896 5 GLTP_HUMAN Glycolipid transfer protein (GLTP) 1.866 3 DCOR_HUMAN Ornithine decarboxylase (ODC) (EC 4.1.1.17) 1.866 2 ADC_HUMAN Arginine decarboxylase (ARGDC) (ADC) (EC 4.1.1.19) (Ornithine decarboxylase-like protein) (ODC-paralogue) (ODC-p) 1.86 1 SUOX_HUMAN Sulfite oxidase, mitochondrial (EC 1.8.3.1) 1.824 12 PNPH_HUMAN Purine nucleoside phosphorylase (PNP) (EC 2.4.2.1) (Inosine phosphorylase) 1.824 5 MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (EC 2.4.2.28) (5'-methylthioadenosine phosphorylase) (MTA phosphorylase) (MTAPase) 1.815 1 PROS_HUMAN Vitamin K-dependent protein S 1.756 1 SFTPD_HUMAN Pulmonary surfactant-associated protein D (SP-D) (PSP-D) (Lung surfactant protein D) (Collectin-7) 1.698 1 DNL1_HUMAN nil 1.646 6 CBS_HUMAN Cystathionine beta-synthase (EC 4.2.1.22) (Serine sulfhydrase) (Beta-thionase) 1.643 2 PDXK_HUMAN Pyridoxal kinase (EC 2.7.1.35) (Pyridoxine kinase) 1.641 1 JAD1D_HUMAN nil 1.622 3 HPRT_HUMAN Hypoxanthine-guanine phosphoribosyltransferase (HGPRTase) (HGPRT) (EC 2.4.2.8) 1.622 2 APT_HUMAN Adenine phosphoribosyltransferase (APRT) (EC 2.4.2.7) 1.613 15 UROK_HUMAN Urokinase-type plasminogen activator (U-plasminogen activator) (uPA) (EC 3.4.21.73) [Cleaved into: Urokinase-type plasminogen activator long chain A, Urokinase-type plasminogen activator short chain A, Urokinase-type plasminogen activator chain B] 1.613 1 APOA_HUMAN Apolipoprotein(a) (Apo(a)) (Lp(a)) (EC 3.4.21.-) 1.596 1 SCN8A_HUMAN Sodium channel protein type 8 subunit alpha (Sodium channel protein type VIII subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.6) 1.577 3 AGAL_HUMAN Alpha-galactosidase A (EC 3.2.1.22) (Alpha-D-galactoside galactohydrolase) (Alpha-D-galactosidase A) (Melibiase) (Agalsidase) 1.541 1 CD248_HUMAN Endosialin (Tumor endothelial marker 1) (CD antigen CD248) 1.515 5 FGF2_HUMAN Heparin-binding growth factor 2 (HBGF-2) (Basic fibroblast growth factor) (BFGF) 1.515 2 THNSL_HUMAN nil 1.515 1 FGF4_HUMAN Fibroblast growth factor 4 (FGF-4) (Heparin secretory-transforming protein 1) (HSTF-1) (HST-1) (HST) (Transforming protein KS3) (Heparin-binding growth factor 4) (HBGF-4) 1.515 5 FGF1_HUMAN Heparin-binding growth factor 1 (HBGF-1) (Acidic fibroblast growth factor) (aFGF) (Beta-endothelial cell growth factor) (ECGF-beta) 1.48 1 HXK4_HUMAN Glucokinase (EC 2.7.1.2) (Hexokinase type IV) (HK IV) (Hexokinase-4) (HK4) (Hexokinase-D) 1.48 4 HXK1_HUMAN Hexokinase-1 (EC 2.7.1.1) (Hexokinase type I) (HK I) (Brain form hexokinase) 1.451 1 LYAG_HUMAN Lysosomal alpha-glucosidase (EC 3.2.1.20) (Acid maltase) (Aglucosidase alfa) [Cleaved into: 76 kDa lysosomal alpha-glucosidase, 70 kDa lysosomal alpha-glucosidase] 1.451 3 MGA_HUMAN Maltase-glucoamylase, intestinal [Includes: Maltase (EC 3.2.1.20) (Alpha-glucosidase), Glucoamylase (EC 3.2.1.3) (Glucan 1,4-alpha-glucosidase)] 1.451 1 SUIS_HUMAN Sucrase-isomaltase, intestinal [Cleaved into: Sucrase (EC 3.2.1.48), Isomaltase (EC 3.2.1.10)] 1.441 2 ZA2G_HUMAN Zinc-alpha-2-glycoprotein (Zn-alpha-2-glycoprotein) (Zn-alpha-2-GP) 1.422 3 DCUP_HUMAN Uroporphyrinogen decarboxylase (URO-D) (UPD) (EC 4.1.1.37) 1.402 4 GUAA_HUMAN GMP synthase [glutamine-hydrolyzing] (EC 6.3.5.2) (Glutamine amidotransferase) (GMP synthetase) 1.397 2 GMPR2_HUMAN GMP reductase 2 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 2) (Guanosine monophosphate reductase 2) 1.397 3 GMPR1_HUMAN GMP reductase 1 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 1) (Guanosine monophosphate reductase 1) 1.352 1 APOH_HUMAN Beta-2-glycoprotein 1 (Beta-2-glycoprotein I) (Beta(2)GPI) (B2GPI) (Apolipoprotein H) (Apo-H) (Activated protein C-binding protein) (APC inhibitor) (Anticardiolipin cofactor) 1.342 2 CFAB_HUMAN Complement factor B (EC 3.4.21.47) (C3/C5 convertase) (Properdin factor B) (Glycine-rich beta glycoprotein) (GBG) (PBF2) [Cleaved into: Complement factor B Ba fragment, Complement factor B Bb fragment] 1.329 2 AMPD2_HUMAN AMP deaminase 2 (EC 3.5.4.6) (AMP deaminase isoform L) 1.329 4 ADA_HUMAN Adenosine deaminase (EC 3.5.4.4) (Adenosine aminohydrolase) 1.329 2 AMPD3_HUMAN AMP deaminase 3 (EC 3.5.4.6) (AMP deaminase isoform E) (Erythrocyte AMP deaminase) 1.329 3 AMPD1_HUMAN AMP deaminase 1 (EC 3.5.4.6) (Myoadenylate deaminase) (AMP deaminase isoform M) 1.281 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) #### component 16: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.135 1009 SUB407 O(~C)(~H) 0.119 910 SUB618 C-C-C-O-[#1] 0.119 2 SUB60 >= 1 Co 0.119 178 SUB591 C-C:C-O-[#1] 0.113 1084 SUB309 O-H 0.113 369 SUB668 C=C-C-O-[#1] 0.105 3 SUB49 >= 4 I 0.101 152 SUB251 >= 1 saturated or aromatic nitrogen-containing ring size 10 0.099 182 SUB252 >= 1 saturated or aromatic heteroatom-containing ring size 10 0.099 10 SUB48 >= 2 I 0.089 44 SUB831 SC1C(N)CCCC1 0.087 249 SUB715 Cc1ccc(O)cc1 0.087 340 SUB664 O-C-C-O-[#1] 0.087 43 SUB768 Sc1c(N)cccc1 0.082 5 SUB172 >= 5 any ring size 5 0.081 1 SUB42 >= 1 K 0.08 37 SUB632 O-C:C-O-[#1] 0.079 1787 SUB333 C(~C)(~C) 0.078 149 SUB801 CC1CC(N)CCC1 0.077 13 SUB630 S-C:C:C-N 0.075 34 SUB793 NC1CCC(Cl)CC1 0.075 34 SUB730 Nc1ccc(Cl)cc1 0.074 3 SUB724 Oc1ccc(Br)cc1 0.074 3 SUB787 OC1CCC(Br)CC1 0.072 249 SUB702 O-C-C-C-C-C(O)-C 0.072 85 SUB153 >= 2 saturated or aromatic nitrogen-containing ring size 5 0.072 80 SUB348 C(~C)(~H)(~O)(~O) 0.07 17 SUB351 C(~C)(~I) 0.07 110 SUB738 Cc1cc(N)ccc1 0.07 17 SUB299 C-I 0.067 64 SUB228 >= 1 any ring size 8 0.067 1793 SUB11 >= 4 C 0.065 51 SUB18 >= 8 N 0.064 32 SUB165 >= 4 any ring size 5 0.063 693 SUB381 C(~O)(~O) 0.063 930 SUB690 O-C-C-C-C-C-C 0.062 1 SUB776 Brc1c(Br)cccc1 0.062 1 SUB734 Brc1ccc(Br)cc1 0.062 1 SUB745 Oc1cc(Br)ccc1 0.062 66 SUB534 S-C:C-N 0.062 1 SUB46 >= 4 Br 0.062 1 SUB797 BrC1CCC(Br)CC1 0.062 1 SUB839 BrC1C(Br)CCCC1 0.062 1 SUB808 OC1CC(Br)CCC1 0.06 20 SUB47 >= 1 I 0.059 1185 SUB638 O-C-C-C-C 0.059 162 SUB363 C(~Cl)(:C) 0.058 157 SUB599 Cl-C:C:C-C 0.058 330 SUB778 CC1CCC(O)CC1 0.058 159 SUB502 Cl-C:C-C 0.057 171 SUB551 Cl-C-C-C 0.057 169 SUB592 Cl-C-C-C-C 0.057 527 SUB572 [#1]-C-O-[#1] 0.056 333 SUB682 O-C-C-C-C-O 0.056 32 SUB230 >= 1 saturated or aromatic nitrogen-containing ring size 8 0.054 25 SUB168 >= 4 saturated or aromatic heteroatom-containing ring size 5 0.054 1834 SUB1 >= 4 H 0.053 446 SUB568 O-C-C-O 0.053 8 SUB506 Cl-C:C-O 0.053 156 SUB504 Cl-C:C-[#1] 0.053 8 SUB765 Oc1c(Cl)cccc1 0.052 567 SUB454 N(-C)(=C) 0.052 359 SUB488 N-C=N-C 0.052 44 SUB456 N(-O)(=O) 0.052 44 SUB402 N(~O)(~O) 0.05 130 SUB528 C:C:N-[#1] 0.05 1488 SUB680 C-C-C-C-C-C 0.05 404 SUB451 C(-N)(=N) 0.05 47 SUB559 O=N-C:C 0.05 25 SUB737 Cc1cc(S)ccc1 0.049 13 SUB832 SC1C(Cl)CCCC1 0.049 132 SUB400 N(~H)(:C) 0.049 637 SUB419 C=N 0.049 418 SUB17 >= 4 N 0.049 10 SUB36 >= 4 S 0.049 27 SUB800 CC1CC(S)CCC1 0.049 13 SUB769 Sc1c(Cl)cccc1 0.048 37 SUB196 >= 3 saturated or aromatic heteroatom-containing ring size 6 0.048 673 SUB642 O-C-C-C=C 0.048 3 SUB650 O=N-C:C-O 0.048 6 SUB649 O=N-C:C-N 0.048 51 SUB455 N(-C)(=O) 0.047 8 SUB535 S-C:C-O 0.047 524 SUB376 C(~N)(~N) 0.047 8 SUB763 Oc1c(S)cccc1 0.047 168 SUB189 >= 2 saturated or aromatic heteroatom-containing ring size 6 0.046 1109 SUB681 O-C-C-C-C-C 0.046 14 SUB167 >= 4 saturated or aromatic nitrogen-containing ring size 5 0.046 434 SUB249 >= 1 any ring size 10 0.046 119 SUB401 N(~H)(:C)(:C) 0.046 31 SUB160 >= 3 saturated or aromatic nitrogen-containing ring size 5 0.045 10 SUB810 SC1CC(N)CCC1 0.044 198 SUB38 >= 1 Cl 0.044 9 SUB826 OC1C(S)CCCC1 0.044 1657 SUB583 C-C-C-C-C 0.044 59 SUB424 N=O 0.043 3 SUB788 SC1CCC(S)CC1 0.043 3 SUB725 Sc1ccc(S)cc1 0.043 15 SUB790 SC1CCC(Cl)CC1 0.043 15 SUB727 Sc1ccc(Cl)cc1 # positive weight on protein domain 0.333 1 PF00576 HIUase/Transthyretin family 0.26 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.185 2 PF00273 Serum albumin family 0.175 3 PF08403 Amino acid permease N-terminal 0.145 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.139 1 PF03073 TspO/MBR family 0.119 3 PF00128 Alpha amylase, catalytic domain 0.117 14 PF00324 Amino acid permease 0.116 2 PF01048 Phosphorylase superfamily 0.112 2 PF02254 TrkA-N domain 0.112 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.082 1 PF02159 Oestrogen receptor 0.078 4 PF00962 Adenosine/AMP deaminase 0.077 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.067 2 PF01122 Eukaryotic cobalamin-binding protein 0.065 5 PF00258 Flavodoxin 0.065 5 PF00667 FAD binding domain 0.064 4 PF00351 Biopterin-dependent aromatic amino acid hydroxylase 0.064 3 PF02898 Nitric oxide synthase, oxygenase domain 0.062 1 PF00186 Dihydrofolate reductase 0.062 1 PF01607 Chitin binding Peritrophin-A domain 0.062 3 PF01842 ACT domain 0.062 1 PF00704 Glycosyl hydrolases family 18 0.062 3 PF00156 Phosphoribosyl transferase domain 0.058 1 PF01596 O-methyltransferase 0.058 3 PF00167 Fibroblast growth factor 0.055 4 PF03098 Animal haem peroxidase 0.052 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.052 6 PF00175 Oxidoreductase NAD-binding domain 0.052 2 PF03414 Glycosyltransferase family 6 0.051 5 PF00571 CBS domain 0.05 2 PF02310 B12 binding domain 0.048 1 PF03308 ArgK protein 0.048 1 PF01923 Cobalamin adenosyltransferase 0.048 1 PF01642 Methylmalonyl-CoA mutase 0.046 1 PF00143 Interferon alpha/beta domain 0.046 5 PF07654 Immunoglobulin C1-set domain 0.046 3 PF08702 Fibrinogen alpha/beta chain family 0.046 3 PF00147 Fibrinogen beta and gamma chains, C-terminal globular domain 0.045 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.044 1 PF00097 Zinc finger, C3HC4 type (RING finger), 0.044 6 PF00059 Lectin C-type domain 0.043 4 PF00042 Globin 0.042 1 PF00958 GMP synthase C terminal domain 0.041 8 PF00079 Serpin (serine protease inhibitor), 0.041 4 PF00431 CUB domain 0.04 9 PF00084 Sushi domain (SCR repeat), 0.04 4 PF01030 Receptor L domain 0.04 1 PF09396 Thrombin light chain 0.04 4 PF00757 Furin-like cysteine rich region 0.038 1 PF12160 Fibrinogen alpha C domain 0.037 2 PF00024 PAN domain 0.036 4 PF00211 Adenylate and Guanylate cyclase catalytic domain 0.036 1 PF01532 Glycosyl hydrolase family 47 0.035 3 PF01590 GAF domain 0.035 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.035 1 PF08035 Opioids neuropeptide 0.035 1 PF00976 Corticotropin ACTH domain 0.035 1 PF10397 Adenylosuccinate lyase C-terminus 0.034 3 PF00310 Glutamine amidotransferases class-II 0.034 13 PF03171 2OG-Fe(II), oxygenase superfamily 0.033 6 PF00858 Amiloride-sensitive sodium channel 0.032 1 PF02423 Ornithine cyclodeaminase/mu-crystallin family 0.032 1 PF02065 Melibiase 0.03 8 PF07686 Immunoglobulin V-set domain 0.03 1 PF02173 pKID domain 0.03 10 PF07645 Calcium-binding EGF domain 0.029 2 PF00206 Lyase 0.028 1 PF06327 Domain of Unknown Function (DUF1053), 0.028 3 PF01055 Glycosyl hydrolases family 31 0.028 3 PF00088 Trefoil (P-type), domain 0.027 3 PF00117 Glutamine amidotransferase class-I 0.026 2 PF00305 Lipoxygenase 0.025 1 PF10420 Cytokine interleukin-12p40 C-terminus 0.025 2 PF02773 S-adenosylmethionine synthetase, C-terminal domain 0.025 2 PF00438 S-adenosylmethionine synthetase, N-terminal domain 0.025 3 PF00002 7 transmembrane receptor (Secretin family), 0.025 2 PF03522 K-Cl Co-transporter type 1 (KCC1), 0.025 2 PF02772 S-adenosylmethionine synthetase, central domain 0.025 1 PF01208 Uroporphyrinogen decarboxylase (URO-D), 0.025 3 PF02793 Hormone receptor domain 0.023 1 PF02965 Vitamin B12 dependent methionine synthase, activation domain 0.023 1 PF08718 Glycolipid transfer protein (GLTP), 0.023 1 PF02607 B12 binding domain 0.023 1 PF00809 Pterin binding enzyme 0.023 1 PF06387 D1 dopamine receptor-interacting protein (calcyon), 0.023 3 PF00058 Low-density lipoprotein receptor repeat class B 0.022 3 PF00057 Low-density lipoprotein receptor domain class A 0.022 2 PF00930 Dipeptidyl peptidase IV (DPP IV), N-terminal region 0.022 1 PF02038 ATP1G1/PLM/MAT8 family 0.022 3 PF02574 Homocysteine S-methyltransferase 0.021 2 PF01230 HIT domain 0.021 1 PF00129 Class I Histocompatibility antigen, domains alpha 1 and 2 0.021 2 PF01068 ATP dependent DNA ligase domain 0.021 2 PF04679 ATP dependent DNA ligase C terminal region 0.02 5 PF02785 Biotin carboxylase C-terminal domain 0.02 6 PF00051 Kringle domain 0.02 1 PF02055 O-Glycosyl hydrolase family 30 0.02 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.02 6 PF00289 Carbamoyl-phosphate synthase L chain, N-terminal domain # high scoring drugs 27.882 1 11852 2,3,4,5,6-pentabromophenol 8.772 1 1483 2,4,6-tribromophenol 8.679 1 16129617 racosactide 8.491 1 65552 2-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]acetic acid 7.863 5 3341 6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol 7.799 6 5819 (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid 7.214 1 4369477 2-(3,5-dichloro-4-hydroxyperoxy-anilino)benzoic acid 7.063 1 3739 3-[[6-(3-carboxy-2,4,6-triiodo-anilino)-6-oxo-hexanoyl]amino]-2,4,6-triiodo-benzoic acid 6.779 0 97032 2,6-dichloro-4-(3,5-dichloro-4-hydroxy-phenyl)phenol 6.648 1 16132441 irudin 6.55 3 5452 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine 6.523 1 16130199 uvirtide 6.437 9 5440 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine 6.415 1 448317 1-[4-[4-[4-(2-ethoxyphenyl)sulfanyl-3-nitro-phenyl]-2-pyridyl]piperazin-1-yl]ethanone 6.39 5 3639 6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 6.38 1 444410 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfooxy-tetrahydropyran-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4,5-dimethoxy-tetrahydropyran-2-carboxylic acid 6.34 7 5462245 cobaltic [(2S,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [1-methyl-2-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] hydrogen phosphate cyanide 6.207 4 4748 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol 6.105 2 36523 N-[2-[[2-[[2-[[2-[[2-[[1-[[1-[2-[(2-amino-2-oxo-ethyl)carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 6.105 1 3911 N-[2-[[2-[[2-[[2-[[1-[[1-[[1-[2-(ethylcarbamoyl)pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 6.09 1 7245 2-chlorophenol 6.006 1 57166 3-[7-[1-[1-[8,12-bis(2-carboxyethyl)-17-(1-hydroxyethyl)-3,7,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-12-(1-hydroxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid 5.994 1 4078 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfinyl-phenothiazine 5.956 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 5.913 12 2265 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine 5.794 4 3278 2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid 5.779 2 16129618 Unknown 5.767 1 5803 2-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]acetic acid 5.732 5 2343 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 5.723 6 4121 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 5.714 5 2720 6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 5.612 1 636380 decasodium (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfonatooxy-tetrahydropyran-2-carboxylate 5.587 1 2165 4-[(7-chloro-4-quinolyl)amino]-2-(diethylaminomethyl)phenol 5.557 5 2910 3-(6-bicyclo[2.2.1]hept-2-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 5.486 3 2435 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine 5.416 4 6398525 aluminum; [(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4S,5R)-3,4,5-trisulfooxy-2-(sulfooxymethyl)tetrahydrofuran-2-yl]oxy-tetrahydropyran-4-yl] hydrogen sulfate; icosahydrate 5.407 3 4917 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine 5.334 1 4849 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid 5.244 2 55283 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one 5.236 1 4870 6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 5.19 3 30668 2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole 5.166 1 8631 2-hydroxy-3,5-diiodo-benzoic acid 5.165 6 5560 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 5.15 8 11953898 cobalt; [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(1S)-1-methyl-2-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] phosphate; hydrate 5.077 1 1714 6,7-dimethoxy-N-(3-methylsulfanylphenyl)quinazolin-4-amine 5.075 6 5920 (2S)-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid 5.065 4 16130295 sylol 5.009 2 2726 3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine 4.993 5 2471 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid 4.939 5 3108 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(1-piperidyl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol 4.887 1 2581 2-(6-chloro-9H-carbazol-2-yl)propanoic acid 4.861 2 208908 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine 4.818 1 47725 N-[2-[[2-[[2-[[2-[[1-(tert-butoxymethyl)-2-[[1-[[4-guanidino-1-[2-(ureidocarbamoyl)pyrrolidine-1-carbonyl]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 4.816 1 123631 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine 4.811 1 441383 1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-isopropyl-piperazine 4.764 1 16129616 calcin 4.62 1 5281081 (E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-diethyl-prop-2-enamide 4.49 3 4037 2-(2,6-dichloro-3-methyl-anilino)benzoic acid 4.457 1 16133850 IPARATIDE 4.395 2 5281040 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid 4.369 1 2216 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine 4.331 1 1649 3-bromo-7-nitro-2H-indazole 4.323 1 5556 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 4.292 1 3261 8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 4.291 1 5487 6-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-7-amine 4.224 1 5687 3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol 4.221 1 5287668 (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methyleneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 4.149 1 172469 1-amino-4-[4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid 4.136 3 3033 2-[2-(2,6-dichloroanilino)phenyl]acetic acid 4.123 1 16685683 trisodium 1-[[3-carboxylato-5-(1,2-dihydroxyethyl)-2,6,7-trioxa-1l^{4}-stibabicyclo[2.2.1]heptan-1-yl]oxy]-5-(1,2-dihydroxyethyl)-2,6,7-trioxa-1l^{4}-stibabicyclo[2.2.1]heptane-3-carboxylate hydroxide decahydrate 4.118 1 447199 (2S,3R,4S,5R)-2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 4.107 1 47576 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone 4.097 1 5287509 2-[3,5-dibromo-4-[4-hydroxy-3-[hydroxy-(phenethylamino)methyl]phenoxy]phenyl]ethane-1,1-diol 4.093 2 16129715 Unknown 4.046 2 449209 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 4.04 1 448577 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 4.011 3 37720 [(2R,3R,4S,5R)-2-hydroxy-5-[(2S,3R,4S,5R)-5-hydroxy-3,4-disulfooxy-tetrahydropyran-2-yl]oxy-3-sulfooxy-tetrahydropyran-4-yl] hydrogen sulfate 3.995 7 2118 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 3.987 1 27661 [(3R,3aS,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate 3.981 1 97297 (2R,3R,4S,5R)-2-(4-amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 3.956 1 445936 (2R,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid 3.951 2 36462 (5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-6-one 3.905 1 5287673 (3aR,4R,5R,6R,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 3.875 4 448991 2-chloro-4-[[2-[[(1R)-1-(hydroxymethyl)-2-methyl-propyl]amino]-9-isopropyl-purin-6-yl]amino]benzoic acid 3.871 1 449123 adin 3.867 1 448008 2-chloro-5-[[4-(3-chlorophenyl)-2,5-dioxo-pyrrol-3-yl]amino]benzoic acid 3.84 3 5360630 buphine 3.827 2 5360373 3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl]amino]propyl-dimethyl-sulfonium 3.811 1 656957 (2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3-yl]sulfanyl-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 3.787 1 449167 (2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol 3.787 1 4369393 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 3.756 1 449207 (2S,3R)-2-[4-[2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 3.756 2 449205 (2S,3R)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 3.723 11 5793 (3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol 3.723 3 439680 (2R,3S,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol 3.723 30 185698 (2S,3S,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol 3.72 1 37632 1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethyl-methanamine 3.701 0 980 4-nitrophenol 3.695 1 11953808 (2R)-3-[(2S,6R,8S,11R)-2-[(E,1R)-3-[(2S,2'R,4R,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylene-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-tetrahydrofuran]-2'-yl]-1-methyl-allyl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methyl-propanoic acid 3.683 2 5359421 ydromorphine # high scoring proteins 12.705 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 6.564 5 AMYS_HUMAN nil 6.564 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 5.337 1 Q5SQR9_HUMAN nil 5.337 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 5.336 19 BZRP_HUMAN nil 5.117 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 5.087 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 5.087 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 5.087 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 5.02 59 ALBU_HUMAN Serum albumin 4.783 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) 4.475 8 NOS2A_HUMAN nil 4.475 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 4.454 3 METH_HUMAN Methionine synthase (EC 2.1.1.13) (5-methyltetrahydrofolate--homocysteine methyltransferase) (Vitamin-B12 dependent methionine synthase) (MS) 4.249 1 NOS1_HUMAN Nitric oxide synthase, brain (EC 1.14.13.39) (bNOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Constitutive NOS) (NC-NOS) 4.083 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 3.523 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 3.208 2 MUTA_HUMAN Methylmalonyl-CoA mutase, mitochondrial (MCM) (EC 5.4.99.2) (Methylmalonyl-CoA isomerase) 3.179 12 PNPH_HUMAN Purine nucleoside phosphorylase (PNP) (EC 2.4.2.1) (Inosine phosphorylase) 3.179 5 MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (EC 2.4.2.28) (5'-methylthioadenosine phosphorylase) (MTA phosphorylase) (MTAPase) 3.162 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 3.064 3 MTRR_HUMAN Methionine synthase reductase, mitochondrial (MSR) (EC 1.16.1.8) 3.064 2 NCPR_HUMAN NADPH--cytochrome P450 reductase (CPR) (P450R) (EC 1.6.2.4) 2.675 1 SLC31_HUMAN Neutral and basic amino acid transport protein rBAT (NBAT) (B(0,+)-type amino acid transport protein) (D2h) 2.632 11 PH4H_HUMAN Phenylalanine-4-hydroxylase (PAH) (EC 1.14.16.1) (Phe-4-monooxygenase) 2.632 3 TPH1_HUMAN Tryptophan 5-hydroxylase 1 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 1) 2.632 1 TPH2_HUMAN Tryptophan 5-hydroxylase 2 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 2) (Neuronal tryptophan hydroxylase) 2.411 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 2.394 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 2.394 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 2.259 4 GUAA_HUMAN GMP synthase [glutamine-hydrolyzing] (EC 6.3.5.2) (Glutamine amidotransferase) (GMP synthetase) 2.251 3 COMT_HUMAN Catechol O-methyltransferase (EC 2.1.1.6) 2.202 1 ADA33_HUMAN Disintegrin and metalloproteinase domain-containing protein 33 (ADAM 33) (EC 3.4.24.-) 2.173 4 PUR1_HUMAN Amidophosphoribosyltransferase (ATase) (EC 2.4.2.14) (Glutamine phosphoribosylpyrophosphate amidotransferase) (GPAT) 2.164 2 PUR8_HUMAN Adenylosuccinate lyase (ASL) (EC 4.3.2.2) (Adenylosuccinase) (ASase) 2.099 1 FIBB_HUMAN Fibrinogen beta chain [Cleaved into: Fibrinopeptide B] 2.099 1 FIBG_HUMAN Fibrinogen gamma chain 2.06 2 METK1_HUMAN S-adenosylmethionine synthetase isoform type-1 (AdoMet synthetase 1) (EC 2.5.1.6) (Methionine adenosyltransferase 1) (MAT 1) (Methionine adenosyltransferase I/III) (MAT-I/III) 2.06 2 METK2_HUMAN S-adenosylmethionine synthetase isoform type-2 (AdoMet synthetase 2) (EC 2.5.1.6) (Methionine adenosyltransferase 2) (MAT 2) (Methionine adenosyltransferase II) (MAT-II) 2.027 4 TY3H_HUMAN Tyrosine 3-monooxygenase (EC 1.14.16.2) (Tyrosine 3-hydroxylase) (TH) 2.009 2 PYC_HUMAN Pyruvate carboxylase, mitochondrial (EC 6.4.1.1) (Pyruvic carboxylase) (PCB) 1.981 1 TSP1_HUMAN Thrombospondin-1 1.929 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 1.929 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 1.926 2 PYR1_HUMAN CAD protein [Includes: Glutamine-dependent carbamoyl-phosphate synthase (EC 6.3.5.5), Aspartate carbamoyltransferase (EC 2.1.3.2), Dihydroorotase (EC 3.5.2.3)] 1.911 1 COA2_HUMAN nil 1.911 1 COA1_HUMAN nil 1.898 1 FSHR_HUMAN Follicle-stimulating hormone receptor (FSH-R) (Follitropin receptor) 1.875 2 TCO2_HUMAN Transcobalamin-2 (TC-2) (Transcobalamin II) (TC II) (TCII) 1.875 2 TCO1_HUMAN Transcobalamin-1 (TC-1) (Transcobalamin I) (TC I) (TCI) 1.874 2 MMAB_HUMAN Cob(I)yrinic acid a,c-diamide adenosyltransferase, mitochondrial (EC 2.5.1.17) (Cob(I)alamin adenosyltransferase) (Methylmalonic aciduria type B protein) 1.874 2 MMAA_HUMAN Methylmalonic aciduria type A protein, mitochondrial 1.846 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 1.817 2 ADCY7_HUMAN Adenylate cyclase type 7 (EC 4.6.1.1) (Adenylate cyclase type VII) (ATP pyrophosphate-lyase 7) (Adenylyl cyclase 7) 1.816 1 INSR_HUMAN Insulin receptor (IR) (EC 2.7.10.1) (CD antigen CD220) [Cleaved into: Insulin receptor subunit alpha, Insulin receptor subunit beta] 1.816 3 IGF1R_HUMAN Insulin-like growth factor 1 receptor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD antigen CD221) [Cleaved into: Insulin-like growth factor 1 receptor alpha chain, Insulin-like growth factor 1 receptor beta chain] 1.807 3 IFNB_HUMAN Interferon beta (IFN-beta) (Fibroblast interferon) 1.671 2 C1R_HUMAN Complement C1r subcomponent (EC 3.4.21.41) (Complement component 1 subcomponent r) [Cleaved into: Complement C1r subcomponent heavy chain, Complement C1r subcomponent light chain] 1.671 2 C1S_HUMAN Complement C1s subcomponent (EC 3.4.21.42) (Complement component 1 subcomponent s) (C1 esterase) [Cleaved into: Complement C1s subcomponent heavy chain, Complement C1s subcomponent light chain] 1.667 1 BGLR_HUMAN Beta-glucuronidase (EC 3.2.1.31) (Beta-G1) 1.646 2 ZA2G_HUMAN Zinc-alpha-2-glycoprotein (Zn-alpha-2-glycoprotein) (Zn-alpha-2-GP) 1.6 2 ERBB2_HUMAN Receptor tyrosine-protein kinase erbB-2 (EC 2.7.10.1) (p185erbB2) (Proto-oncogene c-ErbB-2) (Proto-oncogene Neu) (Tyrosine kinase-type cell surface receptor HER2) (Metastatic lymph node gene 19 protein) (MLN 19) (CD antigen CD340) 1.6 5 EGFR_HUMAN Epidermal growth factor receptor (EC 2.7.10.1) (Receptor tyrosine-protein kinase erbB-1) (Proto-oncogene c-ErbB-1) 1.545 2 AMPD2_HUMAN AMP deaminase 2 (EC 3.5.4.6) (AMP deaminase isoform L) 1.545 2 AMPD3_HUMAN AMP deaminase 3 (EC 3.5.4.6) (AMP deaminase isoform E) (Erythrocyte AMP deaminase) 1.545 4 ADA_HUMAN Adenosine deaminase (EC 3.5.4.4) (Adenosine aminohydrolase) 1.545 3 AMPD1_HUMAN AMP deaminase 1 (EC 3.5.4.6) (Myoadenylate deaminase) (AMP deaminase isoform M) 1.538 1 CCKAR_HUMAN Cholecystokinin receptor type A (CCK-A receptor) (CCK-AR) (Cholecystokinin-1 receptor) (CCK1-R) 1.534 2 GMPR2_HUMAN GMP reductase 2 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 2) (Guanosine monophosphate reductase 2) 1.534 3 GMPR1_HUMAN GMP reductase 1 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 1) (Guanosine monophosphate reductase 1) 1.532 1 JAD1D_HUMAN nil 1.518 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 1.474 10 BGAT_HUMAN Histo-blood group ABO system transferase (NAGAT) (Glycoprotein-fucosylgalactoside alpha-N-acetylgalactosaminyltransferase) (EC 2.4.1.40) (Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase) (Histo-blood group A transferase) (A transferase) (Glycoprotein-fucosylgalactoside alpha-galactosyltransferase) (EC 2.4.1.37) (Fucosylglycoprotein 3-alpha-galactosyltransferase) (Histo-blood group B transferase) (B transferase) [Cleaved into: Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase soluble form] 1.474 1 Q9NY01_HUMAN nil 1.466 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 1.423 2 APT_HUMAN Adenine phosphoribosyltransferase (APRT) (EC 2.4.2.7) 1.423 3 HPRT_HUMAN Hypoxanthine-guanine phosphoribosyltransferase (HGPRTase) (HGPRT) (EC 2.4.2.8) 1.415 4 MA1B1_HUMAN Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (EC 3.2.1.113) (ER alpha-1,2-mannosidase) (Mannosidase alpha class 1B member 1) (Man9GlcNAc2-specific-processing alpha-mannosidase) 1.414 1 SFTPD_HUMAN Pulmonary surfactant-associated protein D (SP-D) (PSP-D) (Lung surfactant protein D) (Collectin-7) 1.414 1 LRP2_HUMAN Low-density lipoprotein receptor-related protein 2 (LRP-2) (Megalin) (Glycoprotein 330) (gp330) 1.414 3 LDLR_HUMAN Low-density lipoprotein receptor (LDL receptor) 1.372 1 PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17) (EC 3.1.4.35) 1.372 2 PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) (Cyclic GMP-stimulated phosphodiesterase) (CGS-PDE) (cGSPDE) 1.372 10 PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE) 1.342 1 FGF4_HUMAN Fibroblast growth factor 4 (FGF-4) (Heparin secretory-transforming protein 1) (HSTF-1) (HST-1) (HST) (Transforming protein KS3) (Heparin-binding growth factor 4) (HBGF-4) 1.342 5 FGF1_HUMAN Heparin-binding growth factor 1 (HBGF-1) (Acidic fibroblast growth factor) (aFGF) (Beta-endothelial cell growth factor) (ECGF-beta) 1.342 5 FGF2_HUMAN Heparin-binding growth factor 2 (HBGF-2) (Basic fibroblast growth factor) (BFGF) 1.321 4 PLMN_HUMAN Plasminogen (EC 3.4.21.7) [Cleaved into: Plasmin heavy chain A, Activation peptide, Angiostatin, Plasmin heavy chain A, short form, Plasmin light chain B] 1.321 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 1.276 3 MGA_HUMAN Maltase-glucoamylase, intestinal [Includes: Maltase (EC 3.2.1.20) (Alpha-glucosidase), Glucoamylase (EC 3.2.1.3) (Glucan 1,4-alpha-glucosidase)] 1.276 1 SUIS_HUMAN Sucrase-isomaltase, intestinal [Cleaved into: Sucrase (EC 3.2.1.48), Isomaltase (EC 3.2.1.10)] 1.276 1 LYAG_HUMAN Lysosomal alpha-glucosidase (EC 3.2.1.20) (Acid maltase) (Aglucosidase alfa) [Cleaved into: 76 kDa lysosomal alpha-glucosidase, 70 kDa lysosomal alpha-glucosidase] 1.269 5 TOP1_HUMAN DNA topoisomerase 1 (EC 5.99.1.2) (DNA topoisomerase I) 1.269 2 TOP1M_HUMAN DNA topoisomerase I, mitochondrial (TOP1mt) (EC 5.99.1.2) 1.268 1 CRYM_HUMAN Mu-crystallin homolog (NADP-regulated thyroid-hormone-binding protein) 1.266 3 AGAL_HUMAN Alpha-galactosidase A (EC 3.2.1.22) (Alpha-D-galactoside galactohydrolase) (Alpha-D-galactosidase A) (Melibiase) (Agalsidase) 1.26 3 LYAM2_HUMAN E-selectin (Endothelial leukocyte adhesion molecule 1) (ELAM-1) (Leukocyte-endothelial cell adhesion molecule 2) (LECAM2) (CD62 antigen-like family member E) (CD antigen CD62E) 1.26 7 LYAM3_HUMAN P-selectin (Granule membrane protein 140) (GMP-140) (Platelet activation dependent granule-external membrane protein) (PADGEM) (Leukocyte-endothelial cell adhesion molecule 3) (LECAM3) (CD62 antigen-like family member P) (CD antigen CD62P) 1.259 2 CTR2_HUMAN Low affinity cationic amino acid transporter 2 (CAT-2) (CAT2) (Solute carrier family 7 member 2) #### component 17: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.377 1 SUB137 >= 2 any ring size 4 0.377 1 SUB140 >= 2 saturated or aromatic heteroatom-containing ring size 4 0.227 3 SUB66 >= 1 As 0.106 17 SUB133 >= 1 saturated or aromatic heteroatom-containing ring size 4 0.083 46 SUB231 >= 1 saturated or aromatic heteroatom-containing ring size 8 0.081 23 SUB130 >= 1 any ring size 4 0.08 32 SUB230 >= 1 saturated or aromatic nitrogen-containing ring size 8 0.078 120 SUB825 OC1C(O)CCCC1 0.075 64 SUB228 >= 1 any ring size 8 0.074 164 SUB757 Cc1c(O)cccc1 0.073 37 SUB632 O-C:C-O-[#1] 0.073 1 SUB317 F-P 0.072 152 SUB306 N-S 0.072 192 SUB538 O=C-C-O 0.072 192 SUB463 O-C-C=O 0.072 195 SUB459 S(-O)(=O) 0.071 190 SUB460 S(=O)(=O) 0.07 234 SUB820 CC1C(O)CCCC1 0.069 94 SUB762 Oc1c(O)cccc1 0.069 117 SUB706 O=C-C-C-C-C(O)-C 0.069 1450 SUB20 >= 2 O 0.068 149 SUB801 CC1CC(N)CCC1 0.065 81 SUB515 O-N-C-C 0.063 279 SUB822 CC1C(N)CCCC1 0.063 113 SUB484 N-S-C:C 0.061 1680 SUB19 >= 1 O 0.061 106 SUB302 N-O 0.059 96 SUB396 N(~C)(~O) 0.059 74 SUB631 O-C:C-O-C 0.056 272 SUB799 CC1CC(O)CCC1 0.056 20 SUB623 O=C-O-C:C 0.055 96 SUB545 O-C:C-O 0.053 152 SUB251 >= 1 saturated or aromatic nitrogen-containing ring size 10 0.052 13 SUB190 >= 2 unsaturated non-aromatic carbon-only ring size 6 0.052 1 SUB324 P-H 0.052 1 SUB95 >= 1 Au 0.051 181 SUB386 C(:C)(:C)(:C) 0.051 322 SUB4 >= 32 H 0.049 2 SUB60 >= 1 Co 0.049 1219 SUB375 C(~H)(~H)(~H) 0.049 85 SUB153 >= 2 saturated or aromatic nitrogen-containing ring size 5 0.048 212 SUB643 O-C-C-C=O 0.048 110 SUB738 Cc1cc(N)ccc1 0.048 212 SUB582 O=C-C-C-O 0.047 44 SUB402 N(~O)(~O) 0.047 3 SUB332 C(~Br)(:N) 0.047 182 SUB252 >= 1 saturated or aromatic heteroatom-containing ring size 10 0.047 44 SUB456 N(-O)(=O) 0.047 21 SUB480 S-C-S-C 0.046 31 SUB160 >= 3 saturated or aromatic nitrogen-containing ring size 5 0.045 14 SUB721 Oc1ccc(S)cc1 0.045 14 SUB784 OC1CCC(S)CC1 0.045 243 SUB759 Cc1c(N)cccc1 0.043 179 SUB415 S(~C)(~O) 0.043 179 SUB458 S(-C)(=O) 0.043 329 SUB577 N=C-C:C-[#1] 0.043 131 SUB14 >= 32 C 0.043 194 SUB736 Cc1cc(O)ccc1 0.042 446 SUB647 O=C-N-C-[#1] 0.042 1055 SUB16 >= 2 N 0.041 563 SUB646 O=C-N-C-C 0.04 34 SUB730 Nc1ccc(Cl)cc1 0.04 34 SUB793 NC1CCC(Cl)CC1 0.04 90 SUB606 O=C-C-O-C 0.04 54 SUB716 Cc1ccc(S)cc1 0.039 214 SUB200 >= 4 any ring size 6 0.039 56 SUB779 CC1CCC(S)CC1 0.038 328 SUB590 C-C:C-O-C 0.038 328 SUB627 C-O-C:C-C 0.038 11 SUB45 >= 2 Br 0.038 433 SUB432 C(-C)(-C)(=N) 0.038 330 SUB566 C:C-O-C 0.037 745 SUB392 N(~C)(~C)(~C) 0.037 398 SUB260 >= 3 aromatic rings 0.037 59 SUB424 N=O 0.037 402 SUB700 O-C-C-C-C-C(C)-C 0.037 297 SUB245 >= 1 saturated or aromatic heteroatom-containing ring size 9 0.037 340 SUB477 C-O-C=C 0.036 199 SUB533 S-C:C-[#1] 0.036 5 SUB172 >= 5 any ring size 5 0.035 80 SUB423 N=N 0.035 47 SUB559 O=N-C:C 0.035 164 SUB466 O=S-C-C 0.035 783 SUB634 N-C-C:C-C 0.034 51 SUB455 N(-C)(=O) 0.033 201 SUB704 O-C-C-C-C-C(N)-C 0.033 448 SUB383 C(~O)(:C)(:C) 0.033 861 SUB550 N-C-C:C 0.032 220 SUB532 S-C:C-C 0.032 330 SUB778 CC1CCC(O)CC1 0.032 484 SUB499 O-C=C-C 0.032 624 SUB713 C-C(C)-C(C)-C 0.032 1 SUB5 >= 1 Li 0.032 768 SUB629 C-N-C-C:C 0.031 528 SUB539 N=C-C-C 0.031 860 SUB347 C(~C)(~H)(~O) 0.031 2 SUB221 >= 2 any ring size 7 0.031 463 SUB542 O-C:C-C 0.031 420 SUB543 O-C:C-[#1] 0.031 71 SUB207 >= 5 any ring size 6 # positive weight on protein domain 0.24 1 PF03957 Jun-like transcription factor 0.237 1 PF12179 I-kappa-kinase-beta NEMO binding domain 0.218 1 PF00489 Interleukin-6/G-CSF/MGF family 0.212 1 PF12126 Protein of unknown function (DUF3583), 0.212 1 PF07970 Endoplasmic reticulum vesicle transporter 0.212 1 PF00134 Cyclin, N-terminal domain 0.212 1 PF02984 Cyclin, C-terminal domain 0.207 2 PF00170 bZIP transcription factor 0.184 3 PF00643 B-box zinc finger 0.151 43 PF00069 Protein kinase domain 0.144 10 PF00664 ABC transporter transmembrane region 0.144 2 PF08674 Acetylcholinesterase tetramerisation domain 0.14 13 PF00005 ABC transporter 0.132 3 PF00135 Carboxylesterase 0.1 6 PF00433 Protein kinase C terminal domain 0.099 1 PF08035 Opioids neuropeptide 0.099 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.099 1 PF00976 Corticotropin ACTH domain 0.092 1 PF00097 Zinc finger, C3HC4 type (RING finger), 0.081 4 PF00211 Adenylate and Guanylate cyclase catalytic domain 0.081 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.069 13 PF00169 PH domain 0.064 7 PF01471 Putative peptidoglycan binding domain 0.064 7 PF00045 Hemopexin 0.062 4 PF00194 Eukaryotic-type carbonic anhydrase 0.061 8 PF00413 Matrixin 0.057 5 PF00625 Guanylate kinase 0.056 3 PF00459 Inositol monophosphatase family 0.054 1 PF06327 Domain of Unknown Function (DUF1053), 0.053 1 PF02173 pKID domain 0.051 1 PF01596 O-methyltransferase 0.05 2 PF00989 PAS fold 0.047 3 PF01590 GAF domain 0.044 2 PF03522 K-Cl Co-transporter type 1 (KCC1), 0.043 1 PF01161 Phosphatidylethanolamine-binding protein 0.041 3 PF00027 Cyclic nucleotide-binding domain 0.04 3 PF02898 Nitric oxide synthase, oxygenase domain 0.039 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.038 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.038 2 PF00341 Platelet-derived growth factor (PDGF), 0.036 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.036 2 PF00405 Transferrin 0.036 1 PF02180 Bcl-2 homology region 4 0.035 2 PF01122 Eukaryotic cobalamin-binding protein 0.035 4 PF01477 PLAT/LH2 domain 0.034 5 PF00258 Flavodoxin 0.034 6 PF08763 Voltage gated calcium channel IQ domain 0.034 5 PF00667 FAD binding domain 0.033 1 PF06617 M-phase inducer phosphatase 0.033 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.033 1 PF00581 Rhodanese-like domain 0.033 1 PF00918 Gastrin/cholecystokinin family 0.033 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.032 1 PF01735 Lysophospholipase catalytic domain 0.031 1 PF00514 Armadillo/beta-catenin-like repeat 0.031 1 PF01160 Vertebrate endogenous opioids neuropeptide 0.03 2 PF00305 Lipoxygenase 0.03 1 PF03073 TspO/MBR family 0.028 1 PF03062 MBOAT family 0.027 2 PF01061 ABC-2 type transporter 0.027 11 PF07690 Major Facilitator Superfamily 0.026 4 PF07965 Integrin beta tail domain 0.026 2 PF00040 Fibronectin type II domain 0.026 2 PF03160 Calx-beta domain 0.026 6 PF00175 Oxidoreductase NAD-binding domain 0.026 3 PF00656 Caspase domain 0.026 4 PF00362 Integrin, beta chain 0.025 1 PF03308 ArgK protein 0.025 1 PF01923 Cobalamin adenosyltransferase 0.025 1 PF01642 Methylmalonyl-CoA mutase 0.024 4 PF00229 TNF(Tumour Necrosis Factor), family 0.023 6 PF00168 C2 domain 0.023 4 PF00042 Globin 0.022 1 PF00199 Catalase 0.022 1 PF06628 Catalase-related immune-responsive 0.021 1 PF01369 Sec7 domain 0.021 1 PF00994 Probable molybdopterin binding domain 0.021 1 PF03453 MoeA N-terminal region (domain I and II), 0.021 1 PF00342 Phosphoglucose isomerase 0.021 1 PF02828 L27 domain 0.021 7 PF01007 Inward rectifier potassium channel 0.021 1 PF03454 MoeA C-terminal region (domain IV), 0.021 1 PF03002 Somatostatin/Cortistatin family 0.021 2 PF00068 Phospholipase A2 0.02 1 PF01429 Methyl-CpG binding domain 0.02 1 PF01208 Uroporphyrinogen decarboxylase (URO-D), 0.02 13 PF03171 2OG-Fe(II), oxygenase superfamily 0.02 2 PF00151 Lipase 0.019 2 PF00224 Pyruvate kinase, barrel domain 0.019 1 PF01833 IPT/TIG domain 0.019 2 PF00357 Integrin alpha cytoplasmic region 0.019 1 PF01403 Sema domain 0.019 1 PF01437 Plexin repeat 0.019 2 PF02887 Pyruvate kinase, alpha/beta domain 0.018 5 PF00343 Carbohydrate phosphorylase 0.018 1 PF00029 Connexin 0.018 1 PF02155 Glucocorticoid receptor 0.018 1 PF10582 Gap junction channel protein cysteine-rich domain 0.018 1 PF03508 Gap junction alpha-1 protein (Cx43), 0.018 2 PF00191 Annexin # high scoring drugs 45.793 11 518740 2,4,5-trioxa-1,3-diarsabicyclo[1.1.1]pentane 9.46 4 167250 dimethylarsinate 9.09 1 3034811 dimethylarsenic 7.509 1 60780 orelbine 7.121 8 26721 rphine 7.114 1 6323452 hylnaloxonium 7.077 1 5284604 morphone 7.01 4 5284596 oxone 6.981 4 5360515 trexone 6.86 3 5284570 romorphone 6.84 2 40400 renorphine 6.84 4 26644 renorphine 6.781 5 28486 lithium(1+) 6.426 3 5284603 codone 6.349 3 5284569 ydrocodeinone 6.349 3 5360630 buphine 6.307 1 5978 cristine 6.256 6 24083 magnesium sulfate 6.243 1 40839 desine 6.101 6 24015 potassium chloride 6.038 1 145068 nitric oxide 5.99 3 13342 blastine 5.985 2 5359421 ydromorphine 5.938 1 1649 3-bromo-7-nitro-2H-indazole 5.818 1 3657 hydroxyurea 5.816 1 1003 dihydrogen phosphate 5.809 1 5281081 (E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-diethyl-prop-2-enamide 5.74 2 31304 rotoxinum 5.738 1 5717 cyclopentyl N-[3-[[2-methoxy-4-(o-tolylsulfonylcarbamoyl)phenyl]methyl]-1-methyl-indol-5-yl]carbamate 5.725 1 5770 (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-(3,4,5-trimethoxybenzoyl)oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]b-carboline-1-carboxylic acid methyl ester 5.695 3 5288826 phine 5.666 0 24485 diiodomercury 5.638 1 32681 (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)acryloyl]oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]b-carboline-1-carboxylic acid methyl ester 5.583 1 5462328 cetylmorphine 5.569 1 4995 [hydroxy(oxido)phosphoryl] hydrogen phosphate 5.406 1 8550 (1S,2R,3R,4aS,13bR,14aS)-2-methoxy-3-(3,4,5-trimethoxybenzoyl)oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]b-carboline-1-carboxylic acid methyl ester 5.384 3 6333901 gold(1+); 3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-thiolate; triethylphosphonium 5.375 1 9864 cyanamide 5.355 2 60838 notecan 5.351 1 888 magnesium(2+) 5.289 1 445443 zinc trihydrate 5.146 3 5284371 eine 5.146 1 5359271 ylmorphine 5.119 1 1176 urea 5.079 3 60700 otecan 5.059 2 36314 litaxel 4.938 1 11963622 iron(4+); nitroxyl anion; pentacyanide 4.932 2 6860 methylmercury(1+) 4.901 3 3157 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-2-yl)methanone 4.883 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 4.811 3 5359268 aluminum 4.763 1 6369390 hydroxy-methyl-oxo-phosphonium 4.71 5 284 formic acid 4.633 1 448661 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-(4-sulfamoylphenyl)benzofuran-6-sulfonamide 4.61 1 21501 5-nitro-1H-indazole 4.568 5 31101 mocriptine 4.544 2 148124 etaxel 4.507 2 6000 ocurarine 4.467 1 6918523 3-(1-methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxy-benzenesulfonamide 4.424 1 3520 guanidine 4.417 1 4114 9-methoxyfuro[3,2-g]chromen-7-one 4.41 4 5005498 9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one 4.39 4 25419 [dichloro(phosphono)methyl]phosphonic acid 4.367 3 5401 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-tetrahydrofuran-2-yl-methanone 4.36 1 62886 benzenesulfonate; 5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate 4.35 1 448660 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N,N-dimethyl-benzofuran-6-sulfonamide 4.321 2 5936 2-[fluoro(isopropoxy)phosphoryl]oxypropane 4.32 2 5212 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one 4.282 1 4470566 1ft4 4.204 3 2092 N-[3-[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]propyl]tetrahydrofuran-2-carboxamide 4.173 1 3035817 pound K-252a 4.172 1 4368 2-[(4-methoxyphenyl)sulfonyl-(3-pyridylmethyl)amino]-3-methyl-benzenecarbohydroxamic acid 4.163 1 448650 4-oxo-1,2,5-oxadiazole-3-carboxylic acid 4.058 10 2585 1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol 4.038 1 10132 2-oxopropanedioic acid 4.034 3 971 oxalic acid 3.968 1 156422 1-[5-tert-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea 3.963 1 24244 ubine iodide 3.933 1 11852 2,3,4,5,6-pentabromophenol 3.925 2 21233 OCURINE 3.924 1 1893 7-nitro-1H-indazole 3.92 1 4495 N-(4-nitro-2-phenoxy-phenyl)methanesulfonamide 3.899 2 2179 N-[4-(acridin-9-ylamino)-3-methoxy-phenyl]methanesulfonamide 3.892 1 3092847 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide 3.857 2 72281 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one 3.843 1 4470790 5-methoxy-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione 3.815 1 110634 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one 3.63 1 4680 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline 3.623 1 5583 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine 3.6 1 5280343 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one 3.6 1 1714 6,7-dimethoxy-N-(3-methylsulfanylphenyl)quinazolin-4-amine 3.575 2 974 oxamic acid 3.519 1 6102812 2-[5-[3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propoxy]indol-1-yl]acetic acid 3.498 1 24239 6-nitro-1H-indazole 3.495 2 110635 (6R,12aR)-6-(1,3-benzodioxol-5-yl)-2-methyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]b-carboline-1,4-quinone 3.436 1 5355 N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoyl-benzamide 3.428 1 449169 [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-1-[[5-(hydroxymethyl)-6-methoxy-2-naphthyl]methyl]-6-oxo-2-piperidyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate 3.402 7 5462245 cobaltic [(2S,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [1-methyl-2-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] hydrogen phosphate cyanide 3.38 1 5983 [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate 3.377 10 3488 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-benzamide # high scoring proteins 16.1 1 CCND1_HUMAN G1/S-specific cyclin-D1 (PRAD1 oncogene) (B-cell lymphoma 1 protein) (BCL-1) (BCL-1 oncogene) 14.69 3 JUN_HUMAN Transcription factor AP-1 (Activator protein 1) (AP1) (Proto-oncogene c-Jun) (V-jun avian sarcoma virus 17 oncogene homolog) (p39) 12.09 1 Q96S41_HUMAN nil 11.341 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 9.897 2 IKKB_HUMAN Inhibitor of nuclear factor kappa-B kinase subunit beta (I-kappa-B-kinase beta) (IkBKB) (IKK-beta) (IKK-B) (EC 2.7.11.10) (I-kappa-B kinase 2) (IKK2) (Nuclear factor NF-kappa-B inhibitor kinase beta) (NFKBIKB) 8.296 3 IL6_HUMAN Interleukin-6 (IL-6) (B-cell stimulatory factor 2) (BSF-2) (Interferon beta-2) (IFN-beta-2) (Hybridoma growth factor) (CTL differentiation factor) (CDF) 8.062 1 ERGI2_HUMAN Endoplasmic reticulum-Golgi intermediate compartment protein 2 7.591 3 CREB1_HUMAN Cyclic AMP-responsive element-binding protein 1 (cAMP-responsive element-binding protein 1) (CREB-1) 7.545 3 TRI13_HUMAN Tripartite motif-containing protein 13 (Ret finger protein 2) (Putative tumor suppressor RFP2) (Leukemia-associated protein 5) (B-cell chronic lymphocytic leukemia tumor suppressor Leu5) (RING finger protein 77) 6.789 14 CHLE_HUMAN Cholinesterase (EC 3.1.1.8) (Acylcholine acylhydrolase) (Choline esterase II) (Butyrylcholine esterase) (Pseudocholinesterase) 6.789 17 ACES_HUMAN Acetylcholinesterase (AChE) (EC 3.1.1.7) 5.053 1 MEFV_HUMAN Pyrin (Marenostrin) 3.604 2 ADCY7_HUMAN Adenylate cyclase type 7 (EC 4.6.1.1) (Adenylate cyclase type VII) (ATP pyrophosphate-lyase 7) (Adenylyl cyclase 7) 3.391 6 MMP9_HUMAN Matrix metalloproteinase-9 (MMP-9) (EC 3.4.24.35) (92 kDa type IV collagenase) (92 kDa gelatinase) (Gelatinase B) (GELB) [Cleaved into: 67 kDa matrix metalloproteinase-9, 82 kDa matrix metalloproteinase-9] 3.391 3 MMP2_HUMAN 72 kDa type IV collagenase (EC 3.4.24.24) (72 kDa gelatinase) (Matrix metalloproteinase-2) (MMP-2) (Gelatinase A) (TBE-1) [Cleaved into: PEX] 3.375 1 CSKP_HUMAN Peripheral plasma membrane protein CASK (hCASK) (EC 2.7.11.1) (Calcium/calmodulin-dependent serine protein kinase) (Protein lin-2 homolog) 3.235 1 MRP3_HUMAN Canalicular multispecific organic anion transporter 2 (ATP-binding cassette sub-family C member 3) (Multidrug resistance-associated protein 3) (Multi-specific organic anion transporter D) (MOAT-D) 3.235 1 MRP4_HUMAN Multidrug resistance-associated protein 4 (ATP-binding cassette sub-family C member 4) (MRP/cMOAT-related ABC transporter) (Multi-specific organic anion transporter B) (MOAT-B) 3.235 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 3.235 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 3.235 1 ROCK1_HUMAN Rho-associated protein kinase 1 (EC 2.7.11.1) (Rho-associated, coiled-coil-containing protein kinase 1) (p160 ROCK-1) (p160ROCK) (Renal carcinoma antigen NY-REN-35) 3.235 23 MDR1_HUMAN Multidrug resistance protein 1 (EC 3.6.3.44) (ATP-binding cassette sub-family B member 1) (P-glycoprotein 1) (CD antigen CD243) 3.235 1 TAP1_HUMAN Antigen peptide transporter 1 (APT1) (Peptide transporter TAP1) (ATP-binding cassette sub-family B member 2) (Peptide supply factor 1) (Peptide transporter PSF1) (PSF-1) (Peptide transporter involved in antigen processing 1) (Really interesting new gene 4 protein) 3.235 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 3.235 2 CFTR_HUMAN Cystic fibrosis transmembrane conductance regulator (CFTR) (Channel conductance-controlling ATPase) (EC 3.6.3.49) (cAMP-dependent chloride channel) (ATP-binding cassette transporter sub-family C member 7) 3.235 5 MRP2_HUMAN Canalicular multispecific organic anion transporter 1 (ATP-binding cassette sub-family C member 2) (Multidrug resistance-associated protein 2) (Canalicular multidrug resistance protein) 3.235 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 3.196 3 AKT1_HUMAN RAC-alpha serine/threonine-protein kinase (EC 2.7.11.1) (RAC-PK-alpha) (Protein kinase B) (PKB) (Proto-oncogene c-Akt) 2.963 1 KPCB_HUMAN Protein kinase C beta type (PKC-beta) (PKC-B) (EC 2.7.11.13) 2.963 2 KPCA_HUMAN Protein kinase C alpha type (PKC-alpha) (PKC-A) (EC 2.7.11.13) 2.924 3 EST1_HUMAN Liver carboxylesterase 1 (EC 3.1.1.1) (Acyl-coenzyme A:cholesterol acyltransferase) (ACAT) (Monocyte/macrophage serine esterase) (HMSE) (Serine esterase 1) (Brain carboxylesterase hBr1) (Triacylglycerol hydrolase) (TGH) (Egasyn) (Retinyl ester hydrolase) (REH) (Cocaine carboxylesterase) 2.783 5 BCL2_HUMAN Apoptosis regulator Bcl-2 2.708 1 NOS1_HUMAN Nitric oxide synthase, brain (EC 1.14.13.39) (bNOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Constitutive NOS) (NC-NOS) 2.689 14 MMP3_HUMAN Stromelysin-1 (SL-1) (EC 3.4.24.17) (Matrix metalloproteinase-3) (MMP-3) (Transin-1) 2.689 6 MMP8_HUMAN Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL) 2.689 7 MMP13_HUMAN Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13) 2.689 6 MMP12_HUMAN Macrophage metalloelastase (MME) (EC 3.4.24.65) (Matrix metalloproteinase-12) (MMP-12) (Macrophage elastase) (ME) (hME) 2.682 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 2.611 3 KPCT_HUMAN Protein kinase C theta type (EC 2.7.11.13) (nPKC-theta) 2.543 1 MMP16_HUMAN Matrix metalloproteinase-16 (MMP-16) (EC 3.4.24.-) (Membrane-type matrix metalloproteinase 3) (MT-MMP 3) (MTMMP3) (Membrane-type-3 matrix metalloproteinase) (MT3-MMP) (MT3MMP) (MMP-X2) 2.535 3 MPIP2_HUMAN M-phase inducer phosphatase 2 (EC 3.1.3.48) (Dual specificity phosphatase Cdc25B) 2.479 8 NOS2A_HUMAN nil 2.479 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 2.469 1 GEPH_HUMAN Gephyrin [Includes: Molybdopterin adenylyltransferase (MPT adenylyltransferase) (EC 2.7.7.n5) (Domain G), Molybdopterin molybdenumtransferase (MPT Mo-transferase) (EC 2.-.-.-) (Domain E)] 2.468 1 KS6A5_HUMAN Ribosomal protein S6 kinase alpha-5 (S6K-alpha-5) (EC 2.7.11.1) (Nuclear mitogen- and stress-activated protein kinase 1) (90 kDa ribosomal protein S6 kinase 5) (RSK-like protein kinase) (RSKL) 2.222 1 ABCG1_HUMAN ATP-binding cassette sub-family G member 1 (ATP-binding cassette transporter 8) (White protein homolog) 2.222 7 ABCG2_HUMAN ATP-binding cassette sub-family G member 2 (Placenta-specific ATP-binding cassette transporter) (Breast cancer resistance protein) (Mitoxantrone resistance-associated protein) (CDw338) (CD antigen CD338) 2.205 5 TOP1_HUMAN DNA topoisomerase 1 (EC 5.99.1.2) (DNA topoisomerase I) 2.205 2 TOP1M_HUMAN DNA topoisomerase I, mitochondrial (TOP1mt) (EC 5.99.1.2) 2.186 1 MET_HUMAN Hepatocyte growth factor receptor (HGF receptor) (EC 2.7.10.1) (Scatter factor receptor) (SF receptor) (HGF/SF receptor) (Tyrosine-protein kinase Met) (Proto-oncogene c-Met) 2.125 1 CXA1_HUMAN Gap junction alpha-1 protein (Connexin-43) (Cx43) (Gap junction 43 kDa heart protein) 2.082 15 KCNH2_HUMAN Potassium voltage-gated channel subfamily H member 2 (Voltage-gated potassium channel subunit Kv11.1) (Ether-a-go-go-related gene potassium channel 1) (Ether-a-go-go-related protein 1) (Eag-related protein 1) (ERG-1) (hERG-1) (hERG1) (H-ERG) (Eag homolog) 2.082 1 KCNH6_HUMAN Potassium voltage-gated channel subfamily H member 6 (Voltage-gated potassium channel subunit Kv11.2) (Ether-a-go-go-related gene potassium channel 2) (Ether-a-go-go-related protein 2) (Eag-related protein 2) (ERG-2) (hERG-2) (hERG2) 1.971 3 FAS_HUMAN Fatty acid synthase (EC 2.3.1.85) [Includes: [Acyl-carrier-protein] S-acetyltransferase (EC 2.3.1.38), [Acyl-carrier-protein] S-malonyltransferase (EC 2.3.1.39), 3-oxoacyl-[acyl-carrier-protein] synthase (EC 2.3.1.41), 3-oxoacyl-[acyl-carrier-protein] reductase (EC 1.1.1.100), 3-hydroxypalmitoyl-[acyl-carrier-protein] dehydratase (EC 4.2.1.61), Enoyl-[acyl-carrier-protein] reductase (EC 1.3.1.10), Oleoyl-[acyl-carrier-protein] hydrolase (EC 3.1.2.14)] 1.958 3 COMT_HUMAN Catechol O-methyltransferase (EC 2.1.1.6) 1.836 4 RIR1_HUMAN Ribonucleoside-diphosphate reductase large subunit (EC 1.17.4.1) (Ribonucleoside-diphosphate reductase subunit M1) (Ribonucleotide reductase large subunit) 1.75 1 ITB4_HUMAN Integrin beta-4 (GP150) (CD antigen CD104) 1.704 3 CATA_HUMAN Catalase (EC 1.11.1.6) 1.674 1 PEBP1_HUMAN Phosphatidylethanolamine-binding protein 1 (PEBP-1) (Prostatic-binding protein) (HCNPpp) (Neuropolypeptide h3) (Raf kinase inhibitor protein) (RKIP) [Cleaved into: Hippocampal cholinergic neurostimulating peptide (HCNP)] 1.607 1 ARBK1_HUMAN Beta-adrenergic receptor kinase 1 (Beta-ARK-1) (EC 2.7.11.15) (G-protein coupled receptor kinase 2) 1.607 1 ARBK2_HUMAN Beta-adrenergic receptor kinase 2 (Beta-ARK-2) (EC 2.7.11.15) (G-protein-coupled receptor kinase 3) 1.604 8 PA24A_HUMAN Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase), Lysophospholipase (EC 3.1.1.5)] 1.595 2 NCPR_HUMAN NADPH--cytochrome P450 reductase (CPR) (P450R) (EC 1.6.2.4) 1.595 3 MTRR_HUMAN Methionine synthase reductase, mitochondrial (MSR) (EC 1.16.1.8) 1.574 1 MUC2_HUMAN Mucin-2 (MUC-2) (Intestinal mucin-2) 1.561 3 ADCY1_HUMAN Adenylate cyclase type 1 (EC 4.6.1.1) (Adenylate cyclase type I) (ATP pyrophosphate-lyase 1) (Adenylyl cyclase 1) (Ca(2+)/calmodulin-activated adenylyl cyclase) 1.552 2 CYH2_HUMAN Cytohesin-2 (PH, SEC7 and coiled-coil domain-containing protein 2) (ARF nucleotide-binding site opener) (Protein ARNO) (ARF exchange factor) 1.517 8 CCG1_HUMAN Voltage-dependent calcium channel gamma-1 subunit (Dihydropyridine-sensitive L-type, skeletal muscle calcium channel subunit gamma) 1.511 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 1.511 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 1.51 1 WASP_HUMAN Wiskott-Aldrich syndrome protein (WASp) 1.506 2 ABCA1_HUMAN ATP-binding cassette sub-family A member 1 (ATP-binding cassette transporter 1) (ATP-binding cassette 1) (ABC-1) (Cholesterol efflux regulatory protein) 1.454 1 PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17) (EC 3.1.4.35) 1.454 2 PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) (Cyclic GMP-stimulated phosphodiesterase) (CGS-PDE) (cGSPDE) 1.454 10 PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE) 1.389 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 1.389 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 1.33 1 ANPRB_HUMAN Atrial natriuretic peptide receptor 2 (EC 4.6.1.2) (Atrial natriuretic peptide receptor type B) (ANPR-B) (ANP-B) (NPR-B) (Guanylate cyclase B) (GC-B) 1.33 6 ANPRA_HUMAN Atrial natriuretic peptide receptor 1 (EC 4.6.1.2) (Atrial natriuretic peptide receptor type A) (ANPR-A) (ANP-A) (NPR-A) (Guanylate cyclase A) (GC-A) 1.262 1 CCKN_HUMAN Cholecystokinin (CCK) [Cleaved into: Cholecystokinin-58 (CCK58), Cholecystokinin-58 desnonopeptide ((1-49)-CCK58), Cholecystokinin-39 (CCK39), Cholecystokinin-33 (CCK33), Cholecystokinin-25 (CCK25), Cholecystokinin-18 (CCK18), Cholecystokinin-12 (CCK12), Cholecystokinin-8 (CCK8), Cholecystokinin-7 (CCK7), Cholecystokinin-5 (CCK5)] 1.246 2 MUTA_HUMAN Methylmalonyl-CoA mutase, mitochondrial (MCM) (EC 5.4.99.2) (Methylmalonyl-CoA isomerase) 1.246 2 IMPA1_HUMAN Inositol monophosphatase 1 (IMPase 1) (IMP 1) (EC 3.1.3.25) (Inositol-1(or 4)-monophosphatase 1) (Lithium-sensitive myo-inositol monophosphatase A1) 1.246 1 INPP_HUMAN Inositol polyphosphate 1-phosphatase (IPPase) (IPP) (EC 3.1.3.57) 1.246 1 IMPA2_HUMAN Inositol monophosphatase 2 (IMPase 2) (IMP 2) (EC 3.1.3.25) (Inositol-1(or 4)-monophosphatase 2) (Myo-inositol monophosphatase A2) 1.222 2 LIPP_HUMAN Pancreatic triacylglycerol lipase (Pancreatic lipase) (PL) (EC 3.1.1.3) 1.222 3 LIPL_HUMAN Lipoprotein lipase (LPL) (EC 3.1.1.34) 1.213 1 PDYN_HUMAN Proenkephalin-B (Beta-neoendorphin-dynorphin) (Preprodynorphin) [Cleaved into: Alpha-neoendorphin, Beta-neoendorphin, Big dynorphin (Big Dyn), Dynorphin A(1-17) (Dynorphin A) (Dyn-A17), Dynorphin A(1-13), Dynorphin A(1-8), Leu-enkephalin, Rimorphin (Dynorphin B) (Dyn-B) (Dynorphin B(1-13)), Leumorphin (Dynorphin B-29)] 1.203 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 1.203 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 1.203 2 CAH12_HUMAN Carbonic anhydrase 12 (EC 4.2.1.1) (Carbonic anhydrase XII) (CA-XII) (Carbonate dehydratase XII) (Tumor antigen HOM-RCC-3.1.3) 1.203 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 1.203 1 CTNB1_HUMAN Catenin beta-1 (Beta-catenin) 1.192 3 ITAL_HUMAN Integrin alpha-L (Leukocyte adhesion glycoprotein LFA-1 alpha chain) (LFA-1A) (Leukocyte function-associated molecule 1 alpha chain) (CD11 antigen-like family member A) (CD antigen CD11a) 1.174 1 TGFR2_HUMAN TGF-beta receptor type-2 (TGFR-2) (EC 2.7.11.30) (Transforming growth factor-beta receptor type II) (TGF-beta receptor type II) (TbetaR-II) (TGF-beta type II receptor) 1.171 19 BZRP_HUMAN nil 1.156 2 DAPK1_HUMAN Death-associated protein kinase 1 (DAP kinase 1) (EC 2.7.11.1) 1.113 1 DGKD_HUMAN Diacylglycerol kinase delta (DAG kinase delta) (EC 2.7.1.107) (Diglyceride kinase delta) (DGK-delta) (130 kDa diacylglycerol kinase) 1.103 2 SOAT1_HUMAN Sterol O-acyltransferase 1 (EC 2.3.1.26) (Cholesterol acyltransferase 1) (Acyl-coenzyme A:cholesterol acyltransferase 1) (ACAT-1) 1.098 2 Q12806_HUMAN nil 1.098 1 ITB3_HUMAN Integrin beta-3 (Platelet membrane glycoprotein IIIa) (GPIIIa) (CD antigen CD61) #### component 18: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.192 1 SUB137 >= 2 any ring size 4 0.192 1 SUB140 >= 2 saturated or aromatic heteroatom-containing ring size 4 0.166 1 SUB42 >= 1 K 0.131 830 SUB644 [#1]-C-C-N-[#1] 0.131 666 SUB529 [#1]-N-C-[#1] 0.119 1070 SUB394 N(~C)(~H) 0.116 13 SUB832 SC1C(Cl)CCCC1 0.116 13 SUB769 Sc1c(Cl)cccc1 0.111 3 SUB66 >= 1 As 0.105 1106 SUB300 N-H 0.096 8 SUB763 Oc1c(S)cccc1 0.096 8 SUB535 S-C:C-O 0.094 96 SUB695 O=C-C-C-C-C=O 0.094 36 SUB814 NC1CC(Cl)CCC1 0.094 36 SUB751 Nc1cc(Cl)ccc1 0.093 197 SUB694 O=C-C-C-C-C-O 0.093 9 SUB826 OC1C(S)CCCC1 0.086 17 SUB133 >= 1 saturated or aromatic heteroatom-containing ring size 4 0.085 23 SUB130 >= 1 any ring size 4 0.085 641 SUB567 O-C-C-N 0.079 14 SUB707 O=C-C-C-C-C(=O)-C 0.077 24 SUB475 S:C:C:N 0.076 11 SUB774 Clc1c(Cl)cccc1 0.076 11 SUB527 Cl-C:C-Cl 0.076 11 SUB530 Cl-C-C-Cl 0.076 11 SUB837 ClC1C(Cl)CCCC1 0.075 765 SUB393 N(~C)(~C)(~H) 0.073 44 SUB783 OC1CCC(O)CC1 0.071 12 SUB746 Sc1cc(S)ccc1 0.071 12 SUB809 SC1CC(S)CCC1 0.071 1488 SUB352 C(~C)(~N) 0.07 30 SUB720 Oc1ccc(O)cc1 0.07 20 SUB764 Oc1c(N)cccc1 0.066 1501 SUB286 C-N 0.065 23 SUB636 N-N-C-N-[#1] 0.064 25 SUB737 Cc1cc(S)ccc1 0.064 37 SUB726 Sc1ccc(N)cc1 0.064 1154 SUB341 C(~C)(~C)(~N) 0.064 37 SUB789 SC1CCC(N)CC1 0.061 27 SUB800 CC1CC(S)CCC1 0.061 1515 SUB15 >= 1 N 0.06 198 SUB38 >= 1 Cl 0.058 574 SUB441 C(-C)(-O)(=O) 0.058 67 SUB518 N-N-C-N 0.057 376 SUB691 O-C-C-C-C-C-O 0.057 169 SUB592 Cl-C-C-C-C 0.056 171 SUB551 Cl-C-C-C 0.056 417 SUB595 C-O-C-C=C 0.056 43 SUB544 O-C:C-N 0.056 417 SUB667 C=C-C-O-C 0.054 162 SUB363 C(~Cl)(:C) 0.053 157 SUB599 Cl-C:C:C-C 0.053 1657 SUB583 C-C-C-C-C 0.053 39 SUB827 OC1C(N)CCCC1 0.052 1277 SUB689 C-C-C-C-C-C-C 0.052 159 SUB502 Cl-C:C-C 0.052 156 SUB504 Cl-C:C-[#1] 0.051 13 SUB119 >= 1 saturated or aromatic heteroatom-containing ring size 3 0.051 107 SUB516 N-N-C-C 0.051 30 SUB474 S-C:N:C 0.05 23 SUB215 >= 1 saturated or aromatic carbon-only ring size 7 0.05 3 SUB49 >= 4 I 0.05 62 SUB645 C-C=N-N-C 0.05 119 SUB301 N-N 0.05 747 SUB699 O-C-C-C-C-C-C-C 0.05 736 SUB698 C-C-C-C-C-C(C)-C 0.05 1109 SUB681 O-C-C-C-C-C 0.049 8 SUB723 Oc1ccc(Cl)cc1 0.049 3 SUB411 P(~C)(~C) 0.049 8 SUB786 OC1CCC(Cl)CC1 0.048 1787 SUB333 C(~C)(~C) 0.047 525 SUB660 O-C-C-N-C 0.047 602 SUB615 C-C-O-C-C 0.047 1185 SUB638 O-C-C-C-C 0.046 18 SUB429 C(#C)(-H) 0.045 584 SUB339 C(~C)(~C)(~H)(~N) 0.045 10 SUB48 >= 2 I 0.045 693 SUB381 C(~O)(~O) 0.045 57 SUB490 N-C-S-C 0.045 1309 SUB593 N-C-C-C-C 0.044 10 SUB805 OC1CC(S)CCC1 0.044 164 SUB701 O-C-C-C-C-C-O-C 0.044 6 SUB218 >= 1 unsaturated non-aromatic carbon-only ring size 7 0.044 10 SUB742 Oc1cc(S)ccc1 0.044 5 SUB670 Cl-C:C-C=O 0.044 419 SUB537 O=C-C-N 0.043 1 SUB95 >= 1 Au 0.043 14 SUB511 [#1]-N-N-[#1] 0.043 1265 SUB711 C-C-C(C)-C-C 0.043 607 SUB453 C(-O)(=O) 0.043 1 SUB324 P-H 0.042 35 SUB617 C:C:N:N:C 0.041 1242 SUB431 C(-C)(-C)(=C) 0.04 14 SUB677 N#C-C-C-C 0.04 13 SUB588 N-C:C-O-[#1] 0.04 188 SUB343 C(~C)(~Cl) 0.039 194 SUB295 C-Cl 0.039 418 SUB17 >= 4 N 0.039 6 SUB649 O=N-C:C-N 0.039 74 SUB468 C=N-N-C # positive weight on protein domain 0.285 3 PF08403 Amino acid permease N-terminal 0.269 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.222 14 PF00324 Amino acid permease 0.181 9 PF00209 Sodium:neurotransmitter symporter family 0.162 1 PF00576 HIUase/Transthyretin family 0.136 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.136 12 PF03953 Tubulin C-terminal domain 0.132 43 PF00069 Protein kinase domain 0.128 1 PF12179 I-kappa-kinase-beta NEMO binding domain 0.12 8 PF06512 Sodium ion transport-associated 0.119 1 PF02159 Oestrogen receptor 0.118 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.118 2 PF02254 TrkA-N domain 0.111 1 PF03957 Jun-like transcription factor 0.106 1 PF02984 Cyclin, C-terminal domain 0.106 1 PF12126 Protein of unknown function (DUF3583), 0.106 1 PF07970 Endoplasmic reticulum vesicle transporter 0.106 1 PF00134 Cyclin, N-terminal domain 0.094 29 PF00520 Ion transport protein 0.091 1 PF00489 Interleukin-6/G-CSF/MGF family 0.085 2 PF03522 K-Cl Co-transporter type 1 (KCC1), 0.075 2 PF00170 bZIP transcription factor 0.066 3 PF01593 Flavin containing amine oxidoreductase 0.065 1 PF00186 Dihydrofolate reductase 0.063 3 PF01401 Angiotensin-converting enzyme 0.063 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.059 1 PF05649 Peptidase family M13 0.059 1 PF01431 Peptidase family M13 0.058 1 PF02180 Bcl-2 homology region 4 0.058 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.058 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.056 2 PF08399 VWA N-terminal 0.056 2 PF08473 Neuronal voltage-dependent calcium channel alpha 2acd 0.056 2 PF02743 Cache domain 0.051 3 PF00643 B-box zinc finger 0.051 10 PF00664 ABC transporter transmembrane region 0.047 19 PF02798 Glutathione S-transferase, N-terminal domain 0.047 3 PF00128 Alpha amylase, catalytic domain 0.046 18 PF00043 Glutathione S-transferase, C-terminal domain 0.045 13 PF00005 ABC transporter 0.045 1 PF03073 TspO/MBR family 0.044 1 PF00612 IQ calmodulin-binding motif 0.044 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.043 3 PF02898 Nitric oxide synthase, oxygenase domain 0.042 19 PF00155 Aminotransferase class I and II 0.042 2 PF00273 Serum albumin family 0.042 6 PF00433 Protein kinase C terminal domain 0.041 2 PF00151 Lipase 0.04 6 PF08763 Voltage gated calcium channel IQ domain 0.033 5 PF00571 CBS domain 0.032 2 PF01179 Copper amine oxidase, enzyme domain 0.032 1 PF02423 Ornithine cyclodeaminase/mu-crystallin family 0.032 2 PF02728 Copper amine oxidase, N3 domain 0.032 3 PF00183 Hsp90 protein 0.032 2 PF01063 Aminotransferase class IV 0.032 2 PF02727 Copper amine oxidase, N2 domain 0.031 3 PF00310 Glutamine amidotransferases class-II 0.03 10 PF00255 Glutathione peroxidase 0.029 4 PF00757 Furin-like cysteine rich region 0.029 4 PF01030 Receptor L domain 0.029 1 PF07706 Aminotransferase ubiquitination site 0.029 3 PF02769 AIR synthase related protein, C-terminal domain 0.029 3 PF00586 AIR synthase related protein, N-terminal domain 0.028 1 PF09396 Thrombin light chain 0.028 2 PF00854 POT family 0.028 13 PF00169 PH domain 0.027 1 PF08534 Redoxin 0.027 3 PF00117 Glutamine amidotransferase class-I 0.027 1 PF00958 GMP synthase C terminal domain 0.027 6 PF00092 von Willebrand factor type A domain 0.026 2 PF02729 Aspartate/ornithine carbamoyltransferase, carbamoyl-P binding domain 0.026 2 PF00185 Aspartate/ornithine carbamoyltransferase, Asp/Orn binding domain 0.026 1 PF02038 ATP1G1/PLM/MAT8 family 0.026 2 PF04960 Glutaminase 0.025 4 PF00551 Formyl transferase 0.025 4 PF00351 Biopterin-dependent aromatic amino acid hydroxylase 0.025 8 PF00464 Serine hydroxymethyltransferase 0.024 1 PF00733 Asparagine synthase 0.024 1 PF12549 Tyrosine hydroxylase N terminal 0.024 2 PF00622 SPRY domain 0.023 2 PF02844 Phosphoribosylglycinamide synthetase, N domain 0.023 3 PF00156 Phosphoribosyl transferase domain 0.023 3 PF00102 Protein-tyrosine phosphatase 0.023 7 PF00375 Sodium:dicarboxylate symporter family 0.023 2 PF02843 Phosphoribosylglycinamide synthetase, C domain 0.023 2 PF01071 Phosphoribosylglycinamide synthetase, ATP-grasp (A), domain 0.023 1 PF00557 Metallopeptidase family M24 0.022 4 PF00579 tRNA synthetases class I (W and Y), 0.021 1 PF07837 Formiminotransferase domain, N-terminal subdomain 0.021 1 PF04961 Formiminotransferase-cyclodeaminase 0.021 3 PF01055 Glycosyl hydrolases family 31 0.021 1 PF02971 Formiminotransferase domain 0.021 8 PF00023 Ankyrin repeat 0.021 3 PF00088 Trefoil (P-type), domain 0.02 2 PF00120 Glutamine synthetase, catalytic domain 0.02 2 PF01234 NNMT/PNMT/TEMT family 0.02 2 PF03951 Glutamine synthetase, beta-Grasp domain 0.02 8 PF01841 Transglutaminase-like superfamily 0.02 8 PF00868 Transglutaminase family 0.02 8 PF00927 Transglutaminase family, C-terminal ig like domain # high scoring drugs 22.214 11 518740 2,4,5-trioxa-1,3-diarsabicyclo[1.1.1]pentane 14.623 1 11852 2,3,4,5,6-pentabromophenol 9.221 8 3878 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine 8.657 6 24015 potassium chloride 8.614 1 3333 O3-ethyl O5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate 8.495 4 3278 2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid 8.412 1 121938 8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine 8.263 1 3038 4,5-dichlorobenzene-1,3-disulfonamide 8.232 2 3440 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid 7.764 5 2471 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid 7.612 2 68617 (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-tetralin-1-amine 7.228 0 24466 5-(3,4-dichlorophenyl)-6-methyl-pyrimidine-2,4-diamine 6.949 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 6.817 5 2720 6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 6.799 1 4849 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid 6.638 6 5819 (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid 6.633 1 447873 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 6.203 5 2343 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 6.202 5 3639 6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 6.081 1 2182 6,7-dichloro-5,10-dihydro-3H-imidazo[2,1-b]quinazolin-2-one 5.988 2 2170 8-chloro-6-piperazin-1-yl-benzo[b][1,5]benzoxazepine 5.681 6 4121 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 5.674 1 448171 1-tert-butyl-3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-1-ium-4-amine 5.655 6 5560 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 5.555 2 449209 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 5.439 5 2910 3-(6-bicyclo[2.2.1]hept-2-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 5.39 1 449394 (2S)-2-acetamido-3-[4-(4-hydroxy-3,5-dinitro-phenoxy)phenyl]propanoic acid 5.351 1 449207 (2S,3R)-2-[4-[2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 5.351 2 449205 (2S,3R)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 5.336 1 2733 5-chloro-3H-1,3-benzoxazol-2-one 5.321 1 448577 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 5.296 4 8612 2-diethylaminoethyl 4-amino-2-chloro-benzoate 5.291 6 5920 (2S)-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid 5.227 1 4870 6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 5.14 1 448572 2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide 5.088 3 2162 O3-ethyl O5-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate 5.021 4 448991 2-chloro-4-[[2-[[(1R)-1-(hydroxymethyl)-2-methyl-propyl]amino]-9-isopropyl-purin-6-yl]amino]benzoic acid 4.922 1 5280780 [(2R,3R,5S,7R,8R,9S)-2-[(1S,3S,4R,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-tetradeca-7,9,11,13-tetraenyl]-7-[(E)-3-[2-[(1S)-3-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxy-pentanoyl]amino]-1-methyl-propyl]oxazol-4-yl]allyl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate 4.92 5 6307 7-chloro-2-ethyl-4-oxo-2,3-dihydro-1H-quinazoline-6-sulfonamide 4.775 2 148124 etaxel 4.764 4 129211 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide 4.697 2 3964 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,5]benzoxazepine 4.686 3 3034010 [(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2S)-2-formamido-4-methyl-pentanoate 4.61 2 36314 litaxel 4.591 1 5287509 2-[3,5-dibromo-4-[4-hydroxy-3-[hydroxy-(phenethylamino)methyl]phenoxy]phenyl]ethane-1,1-diol 4.589 2 4170 7-chloro-2-methyl-3-(o-tolyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide 4.589 1 60795 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one 4.551 3 6333901 gold(1+); 3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-thiolate; triethylphosphonium 4.4 1 5327131 5-(3-bromophenyl)-N-(4-pyridylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine 4.308 1 446816 1-(5-tert-butyl-2-methyl-pyrazol-3-yl)-3-(4-chlorophenyl)urea 4.298 1 65552 2-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]acetic acid 4.215 2 3702 4-chloro-N-(2-methylindolin-1-yl)-3-sulfamoyl-benzamide 4.09 3 30668 2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole 4.086 1 448436 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine 4.022 12 448013 (1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione 4.006 1 656949 1-(5-tert-butyl-2-phenyl-pyrazol-3-yl)-3-(4-chlorophenyl)urea 3.986 2 6323490 ABUTIN 3.942 2 3637 phthalazin-1-ylhydrazine 3.919 5 3341 6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol 3.907 1 54477 3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxy-benzamide 3.826 4 4449 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one 3.79 1 449088 N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide 3.776 3 3902 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile 3.724 1 4369477 2-(3,5-dichloro-4-hydroxyperoxy-anilino)benzoic acid 3.713 2 2952 1-[[5-(4-nitrophenyl)-2-furyl]methyleneamino]imidazolidine-2,4-dione 3.68 2 5210 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethyl-butan-1-amine 3.671 2 77022 4-iodo-1H-pyrazole 3.581 1 5478838 (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxy-phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid 3.576 1 4369414 [2-bromo-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate 3.57 1 2732 2-chloro-5-(1-hydroxy-3-oxo-isoindolin-1-yl)benzenesulfonamide 3.563 2 2284 4-amino-3-(4-chlorophenyl)butanoic acid 3.533 1 47725 N-[2-[[2-[[2-[[2-[[1-(tert-butoxymethyl)-2-[[1-[[4-guanidino-1-[2-(ureidocarbamoyl)pyrrolidine-1-carbonyl]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 3.532 1 447199 (2S,3R,4S,5R)-2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 3.532 3 2801 3-(9-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine 3.502 1 6098 (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 3.438 4 6167 N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide 3.433 1 441383 1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-isopropyl-piperazine 3.433 1 447271 2-[4-(4-hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-1,2,4-triazine-3,5-dione 3.431 1 4935 2-diethylaminoethyl 3-amino-4-propoxy-benzoate 3.399 1 3083544 N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(1R)-2-(4-methoxyphenyl)-1-methyl-ethyl]amino]ethyl]phenyl]formamide 3.399 1 3410 N-[2-hydroxy-5-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1-methyl-ethyl]amino]ethyl]phenyl]formamide 3.349 1 3739 3-[[6-(3-carboxy-2,4,6-triiodo-anilino)-6-oxo-hexanoyl]amino]-2,4,6-triiodo-benzoic acid 3.311 2 208908 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine 3.307 1 456214 (2R)-2-[[6-(3-chloroanilino)-9-isopropyl-purin-2-yl]amino]-3-methyl-butan-1-ol 3.307 1 24239 6-nitro-1H-indazole 3.28 1 2187 2-[3-(1-cyano-1-methyl-ethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methyl-propanenitrile 3.216 4 2719 N4-(7-chloro-4-quinolyl)-N1,N1-diethyl-pentane-1,4-diamine 3.215 1 156422 1-[5-tert-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea 3.171 6 237 N4-(6-chloro-2-methoxy-acridin-9-yl)-N1,N1-diethyl-pentane-1,4-diamine 3.146 2 55891 (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxy-propoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid 3.09 3 4199 4-methyl-N-(2-morpholinoethyl)-6-phenyl-pyridazin-3-amine 3.089 1 56329 (1S,9S)-9-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]-10-oxo-1,2,3,4,6,7,8,9-octahydropyridazino[1,2-a]diazepine-1-carboxylic acid hydrate 3.074 1 5487301 1-[[(Z)-[5-(hydroxymethyl)indol-3-ylidene]methyl]amino]-2-pentyl-guanidine 3.071 1 5556 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 3.068 2 656583 lostane 3.032 6 5533 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 3.013 10 5287969 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidyl]chromen-4-one 2.96 12 6440032 (3S,9Z,14S,15S,16R)-3,15-dihydroxy-2,2,10,14,16-pentamethyl-7-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-6-oxacyclohexadec-9-ene-1,5-dione 2.951 1 5803 2-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]acetic acid 2.95 4 39042 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methyl-propanoic acid # high scoring proteins 12.459 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 8.436 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 8.436 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 8.436 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 7.985 1 CCND1_HUMAN G1/S-specific cyclin-D1 (PRAD1 oncogene) (B-cell lymphoma 1 protein) (BCL-1) (BCL-1 oncogene) 6.958 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 6.958 1 Q5SQR9_HUMAN nil 6.182 3 JUN_HUMAN Transcription factor AP-1 (Activator protein 1) (AP1) (Proto-oncogene c-Jun) (V-jun avian sarcoma virus 17 oncogene homolog) (p39) 6.065 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 5.56 2 IKKB_HUMAN Inhibitor of nuclear factor kappa-B kinase subunit beta (I-kappa-B-kinase beta) (IkBKB) (IKK-beta) (IKK-B) (EC 2.7.11.10) (I-kappa-B kinase 2) (IKK2) (Nuclear factor NF-kappa-B inhibitor kinase beta) (NFKBIKB) 5.252 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 5.065 1 Q96S41_HUMAN nil 4.889 1 Q9NY47_HUMAN nil 4.889 6 CAC2D_HUMAN nil 4.46 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 4.46 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 4.416 6 NEP_HUMAN Neprilysin (EC 3.4.24.11) (Neutral endopeptidase 24.11) (Neutral endopeptidase) (NEP) (Enkephalinase) (Atriopeptidase) (Common acute lymphocytic leukemia antigen) (CALLA) (CD antigen CD10) 4.33 5 BCL2_HUMAN Apoptosis regulator Bcl-2 4.29 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 3.957 1 ERGI2_HUMAN Endoplasmic reticulum-Golgi intermediate compartment protein 2 3.887 1 SCN8A_HUMAN Sodium channel protein type 8 subunit alpha (Sodium channel protein type VIII subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.6) 3.527 3 PUR2_HUMAN Trifunctional purine biosynthetic protein adenosine-3 [Includes: Phosphoribosylamine--glycine ligase (EC 6.3.4.13) (Glycinamide ribonucleotide synthetase) (GARS) (Phosphoribosylglycinamide synthetase), Phosphoribosylformylglycinamidine cyclo-ligase (EC 6.3.3.1) (Phosphoribosyl-aminoimidazole synthetase) (AIR synthase) (AIRS), Phosphoribosylglycinamide formyltransferase (EC 2.1.2.2) (5'-phosphoribosylglycinamide transformylase) (GAR transformylase) (GART)] 3.527 1 O14659_HUMAN nil 3.399 3 IL6_HUMAN Interleukin-6 (IL-6) (B-cell stimulatory factor 2) (BSF-2) (Interferon beta-2) (IFN-beta-2) (Hybridoma growth factor) (CTL differentiation factor) (CDF) 3.178 2 PYR1_HUMAN CAD protein [Includes: Glutamine-dependent carbamoyl-phosphate synthase (EC 6.3.5.5), Aspartate carbamoyltransferase (EC 2.1.3.2), Dihydroorotase (EC 3.5.2.3)] 2.928 2 TBB4Q_HUMAN Putative tubulin beta-4q chain 2.928 2 TBA6_HUMAN nil 2.928 6 TBB2_HUMAN nil 2.928 2 TBA2_HUMAN nil 2.928 2 TBA8_HUMAN Tubulin alpha-8 chain (Alpha-tubulin 8) (Tubulin alpha chain-like 2) 2.928 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 2.928 2 TBB3_HUMAN Tubulin beta-3 chain (Tubulin beta-III) (Tubulin beta-4 chain) 2.928 2 TBAK_HUMAN nil 2.928 2 TBA1_HUMAN nil 2.928 2 TBB4_HUMAN Tubulin beta-4 chain (Tubulin 5 beta) 2.928 6 TBB1_HUMAN Tubulin beta-1 chain 2.928 2 TBA3_HUMAN nil 2.54 3 FAS_HUMAN Fatty acid synthase (EC 2.3.1.85) [Includes: [Acyl-carrier-protein] S-acetyltransferase (EC 2.3.1.38), [Acyl-carrier-protein] S-malonyltransferase (EC 2.3.1.39), 3-oxoacyl-[acyl-carrier-protein] synthase (EC 2.3.1.41), 3-oxoacyl-[acyl-carrier-protein] reductase (EC 1.1.1.100), 3-hydroxypalmitoyl-[acyl-carrier-protein] dehydratase (EC 4.2.1.61), Enoyl-[acyl-carrier-protein] reductase (EC 1.3.1.10), Oleoyl-[acyl-carrier-protein] hydrolase (EC 3.1.2.14)] 2.524 2 ABP1_HUMAN Amiloride-sensitive amine oxidase [copper-containing] (Diamine oxidase) (DAO) (EC 1.4.3.22) (Amiloride-binding protein) (ABP) (Histaminase) (Kidney amine oxidase) (KAO) 2.524 3 AOC3_HUMAN Membrane primary amine oxidase (EC 1.4.3.21) (Copper amine oxidase) (Semicarbazide-sensitive amine oxidase) (SSAO) (Vascular adhesion protein 1) (VAP-1) (HPAO) 2.512 5 AMYS_HUMAN nil 2.512 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 2.391 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 2.373 3 FTCD_HUMAN Formimidoyltransferase-cyclodeaminase (Formiminotransferase-cyclodeaminase) (FTCD) (LCHC1) [Includes: Glutamate formimidoyltransferase (EC 2.1.2.5) (Glutamate formiminotransferase) (Glutamate formyltransferase), Formimidoyltetrahydrofolate cyclodeaminase (EC 4.3.1.4) (Formiminotetrahydrofolate cyclodeaminase)] 2.329 8 CCG1_HUMAN Voltage-dependent calcium channel gamma-1 subunit (Dihydropyridine-sensitive L-type, skeletal muscle calcium channel subunit gamma) 2.298 1 MEFV_HUMAN Pyrin (Marenostrin) 2.231 1 SC6A9_HUMAN Sodium- and chloride-dependent glycine transporter 1 (GlyT1) (GlyT-1) (Solute carrier family 6 member 9) 2.231 1 SC6A7_HUMAN Sodium-dependent proline transporter (Solute carrier family 6 member 7) 2.231 35 SC6A2_HUMAN Sodium-dependent noradrenaline transporter (Norepinephrine transporter) (NET) (Solute carrier family 6 member 2) 2.231 1 SC6A8_HUMAN Sodium- and chloride-dependent creatine transporter 1 (Creatine transporter 1) (CT1) (Solute carrier family 6 member 8) 2.231 2 SC6A1_HUMAN Sodium- and chloride-dependent GABA transporter 1 (GAT-1) (Solute carrier family 6 member 1) 2.231 1 SC6A5_HUMAN Sodium- and chloride-dependent glycine transporter 2 (GlyT2) (GlyT-2) (Solute carrier family 6 member 5) 2.231 15 SC6A3_HUMAN Sodium-dependent dopamine transporter (DA transporter) (DAT) (Solute carrier family 6 member 3) 2.231 1 S6A14_HUMAN Sodium- and chloride-dependent neutral and basic amino acid transporter B(0+) (Amino acid transporter ATB0+) (Solute carrier family 6 member 14) 2.219 1 SCN2A_HUMAN Sodium channel protein type 2 subunit alpha (Sodium channel protein type II subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.2) (Sodium channel protein brain II subunit alpha) (HBSC II) 2.219 1 SCN3A_HUMAN Sodium channel protein type 3 subunit alpha (Sodium channel protein type III subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.3) (Sodium channel protein brain III subunit alpha) (Voltage-gated sodium channel subtype III) 2.219 27 SCN5A_HUMAN Sodium channel protein type 5 subunit alpha (Sodium channel protein type V subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.5) (Sodium channel protein cardiac muscle subunit alpha) (HH1) 2.219 14 SC10A_HUMAN nil 2.219 2 SCN9A_HUMAN Sodium channel protein type 9 subunit alpha (Sodium channel protein type IX subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.7) (Neuroendocrine sodium channel) (hNE-Na) (Peripheral sodium channel 1) (PN1) 2.219 6 SCN1A_HUMAN Sodium channel protein type 1 subunit alpha (Sodium channel protein type I subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.1) (Sodium channel protein brain I subunit alpha) 2.219 1 SCN4A_HUMAN Sodium channel protein type 4 subunit alpha (Sodium channel protein type IV subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.4) (Sodium channel protein skeletal muscle subunit alpha) (SkM1) 2.187 3 CTR4_HUMAN Cationic amino acid transporter 4 (CAT-4) (CAT4) (Solute carrier family 7 member 4) 2.187 3 CTR3_HUMAN Cationic amino acid transporter 3 (CAT-3) (Cationic amino acid transporter y+) (Solute carrier family 7 member 3) 2.187 3 CTR1_HUMAN High affinity cationic amino acid transporter 1 (CAT-1) (CAT1) (System Y+ basic amino acid transporter) (Solute carrier family 7 member 1) (Ecotropic retroviral leukemia receptor homolog) (Ecotropic retrovirus receptor homolog) (ERR) 2.187 3 LAT2_HUMAN Large neutral amino acids transporter small subunit 2 (L-type amino acid transporter 2) (hLAT2) (Solute carrier family 7 member 8) 2.187 1 S12A7_HUMAN Solute carrier family 12 member 7 (Electroneutral potassium-chloride cotransporter 4) (K-Cl cotransporter 4) 2.187 2 S12A5_HUMAN Solute carrier family 12 member 5 (Electroneutral potassium-chloride cotransporter 2) (K-Cl cotransporter 2) (hKCC2) (Neuronal K-Cl cotransporter) 2.187 1 BAT1_HUMAN B(0,+)-type amino acid transporter 1 (B(0,+)AT) (Glycoprotein-associated amino acid transporter b0,+AT1) (Solute carrier family 7 member 9) 2.187 3 XCT_HUMAN Cystine/glutamate transporter (Amino acid transport system xc-) (xCT) (Solute carrier family 7 member 11) (Calcium channel blocker resistance protein CCBR1) 2.187 2 CTR2_HUMAN Low affinity cationic amino acid transporter 2 (CAT-2) (CAT2) (Solute carrier family 7 member 2) 2.039 2 SYEP_HUMAN Bifunctional aminoacyl-tRNA synthetase (Cell proliferation-inducing gene 32 protein) [Includes: Glutamyl-tRNA synthetase (EC 6.1.1.17) (Glutamate--tRNA ligase) (GluRS), Prolyl-tRNA synthetase (EC 6.1.1.15) (Proline--tRNA ligase)] 1.862 1 NOS1_HUMAN Nitric oxide synthase, brain (EC 1.14.13.39) (bNOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Constitutive NOS) (NC-NOS) 1.765 3 CREB1_HUMAN Cyclic AMP-responsive element-binding protein 1 (cAMP-responsive element-binding protein 1) (CREB-1) 1.728 8 NOS2A_HUMAN nil 1.728 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 1.652 3 AKT1_HUMAN RAC-alpha serine/threonine-protein kinase (EC 2.7.11.1) (RAC-PK-alpha) (Protein kinase B) (PKB) (Proto-oncogene c-Akt) 1.623 19 BZRP_HUMAN nil 1.599 2 KPCA_HUMAN Protein kinase C alpha type (PKC-alpha) (PKC-A) (EC 2.7.11.13) 1.599 1 KPCB_HUMAN Protein kinase C beta type (PKC-beta) (PKC-B) (EC 2.7.11.13) 1.545 4 GUAA_HUMAN GMP synthase [glutamine-hydrolyzing] (EC 6.3.5.2) (Glutamine amidotransferase) (GMP synthetase) 1.523 5 ASNS_HUMAN Asparagine synthetase [glutamine-hydrolyzing] (EC 6.3.5.4) (Glutamine-dependent asparagine synthetase) (Cell cycle control protein TS11) 1.49 1 SYQ_HUMAN Glutaminyl-tRNA synthetase (EC 6.1.1.18) (Glutamine--tRNA ligase) (GlnRS) 1.451 3 KPCT_HUMAN Protein kinase C theta type (EC 2.7.11.13) (nPKC-theta) 1.44 6 C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (C1-THF synthase) [Includes: Methylenetetrahydrofolate dehydrogenase (EC 1.5.1.5), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9), Formyltetrahydrofolate synthetase (EC 6.3.4.3)] 1.392 4 ATTY_HUMAN Tyrosine aminotransferase (TAT) (EC 2.6.1.5) (L-tyrosine:2-oxoglutarate aminotransferase) 1.383 1 SMOX_HUMAN Spermine oxidase (EC 1.5.3.16) (Polyamine oxidase 1) (PAO-1) (PAOh1) 1.383 16 AOFB_HUMAN Amine oxidase [flavin-containing] B (EC 1.4.3.4) (Monoamine oxidase type B) (MAO-B) 1.383 6 AOFA_HUMAN Amine oxidase [flavin-containing] A (EC 1.4.3.4) (Monoamine oxidase type A) (MAO-A) 1.355 1 KS6A5_HUMAN Ribosomal protein S6 kinase alpha-5 (S6K-alpha-5) (EC 2.7.11.1) (Nuclear mitogen- and stress-activated protein kinase 1) (90 kDa ribosomal protein S6 kinase 5) (RSK-like protein kinase) (RSKL) 1.322 4 OTC_HUMAN Ornithine carbamoyltransferase, mitochondrial (EC 2.1.3.3) (Ornithine transcarbamylase) (OTCase) 1.316 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 1.316 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 1.314 9 ACET_HUMAN nil 1.314 1 ACE2_HUMAN Angiotensin-converting enzyme 2 (EC 3.4.17.-) (ACE-related carboxypeptidase) (Angiotensin-converting enzyme homolog) (ACEH) (Metalloprotease MPROT15) [Cleaved into: Processed angiotensin-converting enzyme 2] 1.314 16 ACE_HUMAN Angiotensin-converting enzyme (ACE) (EC 3.4.15.1) (EC 3.2.1.-) (Dipeptidyl carboxypeptidase I) (Kininase II) (CD antigen CD143) [Cleaved into: Angiotensin-converting enzyme, soluble form] 1.311 4 TY3H_HUMAN Tyrosine 3-monooxygenase (EC 1.14.16.2) (Tyrosine 3-hydroxylase) (TH) 1.311 2 GATB_HUMAN Probable glutamyl-tRNA(Gln) amidotransferase subunit B, mitochondrial (Glu-ADT subunit B) (EC 6.3.5.-) (Cytochrome oxidase assembly factor PET112 homolog) 1.223 6 CAC1C_HUMAN Voltage-dependent L-type calcium channel subunit alpha-1C (Voltage-gated calcium channel subunit alpha Cav1.2) (Calcium channel, L type, alpha-1 polypeptide, isoform 1, cardiac muscle) 1.223 2 CAC1S_HUMAN Voltage-dependent L-type calcium channel subunit alpha-1S (Voltage-gated calcium channel subunit alpha Cav1.1) (Calcium channel, L type, alpha-1 polypeptide, isoform 3, skeletal muscle) 1.223 1 CAC1D_HUMAN Voltage-dependent L-type calcium channel subunit alpha-1D (Voltage-gated calcium channel subunit alpha Cav1.3) (Calcium channel, L type, alpha-1 polypeptide, isoform 2) #### component 19: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.202 1 SUB140 >= 2 saturated or aromatic heteroatom-containing ring size 4 0.202 1 SUB137 >= 2 any ring size 4 0.146 17 SUB133 >= 1 saturated or aromatic heteroatom-containing ring size 4 0.146 23 SUB130 >= 1 any ring size 4 0.125 3 SUB66 >= 1 As 0.122 13 SUB132 >= 1 saturated or aromatic nitrogen-containing ring size 4 0.12 1 SUB95 >= 1 Au 0.12 1 SUB324 P-H 0.111 3 SUB52 >= 1 Al 0.103 62 SUB158 >= 3 any ring size 5 0.094 49 SUB161 >= 3 saturated or aromatic heteroatom-containing ring size 5 0.094 1 SUB330 C(~Br)(~H) 0.09 3 SUB411 P(~C)(~C) 0.09 44 SUB831 SC1C(N)CCCC1 0.088 43 SUB768 Sc1c(N)cccc1 0.076 147 SUB659 C-C-S-C-C 0.076 511 SUB612 N-C-C-N-C 0.075 2 SUB744 Oc1cc(Cl)ccc1 0.075 10 SUB36 >= 4 S 0.075 2 SUB807 OC1CC(Cl)CCC1 0.072 1 SUB99 >= 1 Bi 0.07 1592 SUB12 >= 8 C 0.07 673 SUB182 >= 1 saturated or aromatic heteroatom-containing ring size 6 0.07 524 SUB570 N-C-C-N 0.068 356 SUB703 O-C-C-C-C-C-N-C 0.068 245 SUB22 >= 8 O 0.066 1 SUB107 >= 1 Gd 0.066 49 SUB23 >= 16 O 0.066 1 SUB94 >= 1 Pt 0.066 190 SUB587 C-S-C-C-C 0.065 203 SUB508 C-C-S-C 0.064 1191 SUB3 >= 16 H 0.063 185 SUB350 C(~C)(~H)(~S) 0.062 1024 SUB13 >= 16 C 0.062 77 SUB389 C(:C)(:N)(:N) 0.061 18 SUB429 C(#C)(-H) 0.06 70 SUB32 >= 2 P 0.059 206 SUB413 S(~C)(~C) 0.059 20 SUB414 S(~C)(~H) 0.058 23 SUB498 O-C:C:N 0.057 556 SUB181 >= 1 saturated or aromatic nitrogen-containing ring size 6 0.057 434 SUB249 >= 1 any ring size 10 0.057 290 SUB446 C(-H)(-N)(=C) 0.056 745 SUB392 N(~C)(~C)(~C) 0.056 1426 SUB447 C(-H)(=C) 0.056 230 SUB151 >= 2 any ring size 5 0.055 525 SUB660 O-C-C-N-C 0.055 24 SUB117 >= 1 saturated or aromatic carbon-only ring size 3 0.055 3 SUB37 >= 8 S 0.054 27 SUB428 C(#C)(-C) 0.054 27 SUB418 C#C 0.054 168 SUB189 >= 2 saturated or aromatic heteroatom-containing ring size 6 0.053 21 SUB461 C-C-C#C 0.053 169 SUB154 >= 2 saturated or aromatic heteroatom-containing ring size 5 0.053 66 SUB534 S-C:C-N 0.053 99 SUB35 >= 2 S 0.051 117 SUB360 C(~C)(:N)(:N) 0.051 13 SUB588 N-C:C-O-[#1] 0.051 574 SUB441 C(-C)(-O)(=O) 0.05 366 SUB354 C(~C)(~S) 0.048 122 SUB188 >= 2 saturated or aromatic nitrogen-containing ring size 6 0.048 103 SUB214 >= 1 any ring size 7 0.048 9 SUB349 C(~C)(~H)(~P) 0.047 37 SUB632 O-C:C-O-[#1] 0.047 51 SUB462 O-C-C=N 0.047 14 SUB437 C(-C)(-H)(=O) 0.045 64 SUB228 >= 1 any ring size 8 0.045 178 SUB591 C-C:C-O-[#1] 0.044 13 SUB190 >= 2 unsaturated non-aromatic carbon-only ring size 6 0.044 32 SUB230 >= 1 saturated or aromatic nitrogen-containing ring size 8 0.044 24 SUB750 Nc1cc(N)ccc1 0.043 182 SUB252 >= 1 saturated or aromatic heteroatom-containing ring size 10 0.042 51 SUB18 >= 8 N 0.042 3 SUB788 SC1CCC(S)CC1 0.042 3 SUB725 Sc1ccc(S)cc1 0.041 1375 SUB435 C(-C)(-H)(=C) 0.041 27 SUB409 O(~H)(~S) 0.041 1372 SUB641 C=C-C-C-C 0.04 6 SUB131 >= 1 saturated or aromatic carbon-only ring size 4 0.039 607 SUB453 C(-O)(=O) 0.039 1387 SUB557 C=C-C-C 0.039 1387 SUB491 C-C-C=C 0.038 120 SUB501 C-S-C:C 0.038 1657 SUB583 C-C-C-C-C 0.038 31 SUB813 NC1CC(N)CCC1 0.038 31 SUB263 >= 4 hetero-aromatic rings 0.037 1009 SUB407 O(~C)(~H) 0.037 1156 SUB444 C(-C)(=O) 0.035 1 SUB124 >= 2 saturated or aromatic carbon-only ring size 3 0.035 693 SUB381 C(~O)(~O) 0.035 22 SUB758 Cc1c(S)cccc1 0.034 418 SUB34 >= 1 S 0.034 24 SUB821 CC1C(S)CCCC1 0.034 152 SUB251 >= 1 saturated or aromatic nitrogen-containing ring size 10 0.033 1253 SUB385 C(:C)(:C) 0.033 10 SUB469 O=S-C-N 0.032 1331 SUB600 [#1]-C-C=C-[#1] 0.032 122 SUB408 O(~C)(~P) 0.032 67 SUB518 N-N-C-N 0.032 917 SUB580 O=C-C-C-C # positive weight on protein domain 0.466 2 PF00273 Serum albumin family 0.246 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.184 1 PF12179 I-kappa-kinase-beta NEMO binding domain 0.134 1 PF02161 Progesterone receptor 0.133 1 PF09396 Thrombin light chain 0.114 1 PF02984 Cyclin, C-terminal domain 0.114 1 PF12126 Protein of unknown function (DUF3583), 0.114 1 PF00134 Cyclin, N-terminal domain 0.114 1 PF03957 Jun-like transcription factor 0.114 1 PF07970 Endoplasmic reticulum vesicle transporter 0.111 1 PF00489 Interleukin-6/G-CSF/MGF family 0.096 3 PF01401 Angiotensin-converting enzyme 0.087 2 PF00854 POT family 0.074 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.074 1 PF08534 Redoxin 0.068 9 PF00107 Zinc-binding dehydrogenase 0.063 3 PF01593 Flavin containing amine oxidoreductase 0.062 28 PF00106 short chain dehydrogenase 0.061 2 PF00170 bZIP transcription factor 0.057 6 PF00248 Aldo/keto reductase family 0.055 6 PF00051 Kringle domain 0.05 1 PF01268 Formate--tetrahydrofolate ligase 0.048 1 PF06387 D1 dopamine receptor-interacting protein (calcyon), 0.047 1 PF02159 Oestrogen receptor 0.046 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.046 16 PF00171 Aldehyde dehydrogenase family 0.046 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.046 9 PF00497 Bacterial extracellular solute-binding proteins, family 3 0.045 3 PF00147 Fibrinogen beta and gamma chains, C-terminal globular domain 0.045 18 PF00043 Glutathione S-transferase, C-terminal domain 0.045 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.045 3 PF08702 Fibrinogen alpha/beta chain family 0.044 1 PF08983 Domain of unknown function (DUF1856), 0.044 1 PF01431 Peptidase family M13 0.044 3 PF00643 B-box zinc finger 0.044 19 PF02798 Glutathione S-transferase, N-terminal domain 0.044 1 PF05649 Peptidase family M13 0.044 2 PF01126 Heme oxygenase 0.043 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.041 27 PF00089 Trypsin 0.041 2 PF00405 Transferrin 0.04 6 PF00433 Protein kinase C terminal domain 0.039 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.039 1 PF08070 DTHCT (NUC029), region 0.039 1 PF00204 DNA gyrase B 0.038 3 PF02737 3-hydroxyacyl-CoA dehydrogenase, NAD binding domain 0.038 3 PF00725 3-hydroxyacyl-CoA dehydrogenase, C-terminal domain 0.034 6 PF00202 Aminotransferase class-III 0.034 4 PF00689 Cation transporting ATPase, C-terminus 0.034 4 PF00690 Cation transporter/ATPase, N-terminus 0.033 3 PF03949 Malic enzyme, NAD binding domain 0.033 3 PF02852 Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain 0.033 3 PF00390 Malic enzyme, N-terminal domain 0.033 8 PF00464 Serine hydroxymethyltransferase 0.032 7 PF00056 lactate/malate dehydrogenase, NAD binding domain 0.032 3 PF10565 N-methyl D-aspartate receptor 2B3 C-terminus 0.032 7 PF02866 lactate/malate dehydrogenase, alpha/beta C-terminal domain 0.031 6 PF00702 haloacid dehalogenase-like hydrolase 0.029 13 PF00169 PH domain 0.028 5 PF00122 E1-E2 ATPase 0.028 4 PF00070 Pyridine nucleotide-disulphide oxidoreductase 0.027 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.027 2 PF02254 TrkA-N domain 0.027 1 PF12160 Fibrinogen alpha C domain 0.027 1 PF02233 NAD(P), transhydrogenase beta subunit 0.026 3 PF00167 Fibroblast growth factor 0.025 5 PF07992 Pyridine nucleotide-disulphide oxidoreductase 0.025 11 PF00266 Aminotransferase class-V 0.025 4 PF01467 Cytidylyltransferase 0.025 5 PF00291 Pyridoxal-phosphate dependent enzyme 0.024 2 PF01262 Alanine dehydrogenase/PNT, C-terminal domain 0.024 1 PF01575 MaoC like domain 0.024 1 PF01208 Uroporphyrinogen decarboxylase (URO-D), 0.024 2 PF05222 Alanine dehydrogenase/PNT, N-terminal domain 0.024 2 PF00044 Glyceraldehyde 3-phosphate dehydrogenase, NAD binding domain 0.024 1 PF02036 SCP-2 sterol transfer family 0.024 2 PF02800 Glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain 0.024 1 PF02267 ADP-ribosyl cyclase 0.023 1 PF08718 Glycolipid transfer protein (GLTP), 0.022 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.022 6 PF00364 Biotin-requiring enzyme 0.022 1 PF01731 Arylesterase 0.022 9 PF00209 Sodium:neurotransmitter symporter family 0.022 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.022 16 PF00282 Pyridoxal-dependent decarboxylase conserved domain 0.022 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.022 19 PF00155 Aminotransferase class I and II 0.022 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.022 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.021 4 PF00180 Isocitrate/isopropylmalate dehydrogenase 0.021 2 PF03160 Calx-beta domain 0.021 1 PF08491 Squalene epoxidase 0.021 2 PF01063 Aminotransferase class IV 0.021 1 PF01607 Chitin binding Peritrophin-A domain 0.021 1 PF00704 Glycosyl hydrolases family 18 0.02 1 PF02870 6-O-methylguanine DNA methyltransferase, ribonuclease-like domain 0.02 5 PF02785 Biotin carboxylase C-terminal domain 0.02 1 PF01035 6-O-methylguanine DNA methyltransferase, DNA binding domain 0.019 1 PF00146 NADH dehydrogenase 0.018 2 PF00479 Glucose-6-phosphate dehydrogenase, NAD binding domain # high scoring drugs 24.804 11 518740 2,4,5-trioxa-1,3-diarsabicyclo[1.1.1]pentane 14.543 3 6333901 gold(1+); 3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-thiolate; triethylphosphonium 8.9 1 44185 (6R,7R)-7-[[2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 8.897 9 5440 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine 8.366 3 5452 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine 8.158 1 43592 (6R,7R)-7-[(2-hydroxy-2-phenyl-acetyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 7.859 2 6024 (6R,7R)-3-(acetoxymethyl)-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 7.605 1 4078 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfinyl-phenothiazine 7.331 3 656510 (7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 7.163 2 2610 7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 6.967 1 19003 (2S,5R,6R)-6-[(1-aminocyclohexanecarbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 6.689 1 5282241 (6R,7R)-7-[[(Z)-2-(2-aminothiazol-4-yl)-5-hydroxy-5-oxo-pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate 6.639 4 16130295 sylol 6.591 4 6398525 aluminum; [(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4S,5R)-3,4,5-trisulfooxy-2-(sulfooxymethyl)tetrahydrofuran-2-yl]oxy-tetrahydropyran-4-yl] hydrogen sulfate; icosahydrate 6.409 2 71364 (2S)-2-[[(3aS,7aS)-1-[2-[(2S)-2-[[(2S)-2-[[2-[[(4R)-1-[1-[2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(2-thienyl)propanoyl]amino]-3-hydroxy-propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-guanidino-pentanoic acid 5.868 1 6915944 (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5.793 3 4917 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine 5.73 1 498142 azanide; cyclobutane-1,1-dicarboxylic acid; platinum 5.501 1 5288332 (2S)-N-[(1R)-2-[[(1S)-1-carbamoyl-5-guanidino-pentyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-1-[(2R)-3-cyclohexyl-2-[[4-(guanidinomethyl)cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide 5.384 2 55891 (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxy-propoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid 5.376 4 4748 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol 5.309 2 441185 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-3-yl]ethanone 5.308 1 6098 (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 5.3 1 5487426 riva 5.282 1 9574101 ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxo-ethyl]amino]acetate 5.268 1 23576 metaphanum 5.238 3 18104 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one 5.223 2 60648 (3R)-1-[4,4-bis(3-methyl-2-thienyl)but-3-enyl]piperidine-3-carboxylic acid 5.204 3 5311507 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol 5.117 4 5002 2-[2-(4-benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol 5.064 2 2726 3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine 5.062 2 3290 N,N-diethyl-1-phenothiazin-10-yl-propan-2-amine 5.062 8 4927 N,N-dimethyl-1-phenothiazin-10-yl-propan-2-amine 5.057 5 4167 1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine 5.018 4 2729 3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine 4.978 3 3827 otifen 4.956 1 14677 10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine 4.891 5 3341 6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol 4.874 12 4940 1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one 4.874 1 26035 1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]ethanone 4.846 1 5574 N,N,2-trimethyl-3-phenothiazin-10-yl-propan-1-amine 4.831 4 5566 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine 4.769 2 16682734 3,5-dioxa-4l^{2}-bismabicyclo[4.4.0]deca-1(10),6,8-trien-2-one hydrate 4.763 12 4926 N,N-dimethyl-3-phenothiazin-10-yl-propan-1-amine 4.696 10 5352 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylene]inden-1-yl]acetic acid 4.609 1 34633 ethyl N-[10-(3-morpholinopropanoyl)phenothiazin-2-yl]carbamate 4.55 2 10668 N,N-dimethyl-4,4-bis(2-thienyl)but-3-en-2-amine 4.511 3 5359268 aluminum 4.499 1 16132441 irudin 4.431 5 17012 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol 4.413 2 3372 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol 4.312 1 3034811 dimethylarsenic 4.286 1 5478838 (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxy-phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid 4.284 17 5886 [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate 4.214 3 5359 2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid 4.155 2 26879 (6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole 4.151 1 6918204 3-benzyloxy-2-[carboxymethyl-[2-[2-[carboxymethyl-(2-oxido-2-oxo-ethyl)amino]ethyl-(2-oxido-2-oxo-ethyl)amino]ethyl]amino]propanoate; gadolinium(3+); (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol 4.148 1 5311447 (7S)-8-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-1,4-dithia-8-azaspiro[4.4]nonane-7-carboxylic acid 4.106 14 3562 2-bromo-2-chloro-1,1,1-trifluoro-ethane 4.102 4 5568 N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine 4.041 2 68873 spirenone 4.003 4 167250 dimethylarsinate 3.983 1 5468 2-(5-benzoyl-2-thienyl)propanoic acid 3.954 1 5289455 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5R)-5-[(4S)-4-[5-[(1S)-2-(azepan-1-yl)-2-oxo-1-phenyl-ethyl]-4-thioxo-pyrazolo[3,4-d]pyrimidin-2-yl]-3-carbamoyl-4H-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate 3.918 7 62751 1-[1-(2-thienyl)cyclohexyl]piperidine 3.91 1 5287850 (2S)-2-benzyl-3-sulfanyl-propanoic acid 3.846 1 119212 2-[2-[(6-hydroxy-6-oxo-hexyl)amino]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxylic acid 3.815 3 97535 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 3.8 2 5288094 1-[(3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylic acid 3.791 1 261000 (8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 3.781 1 5287870 N-[(1S)-1-benzyl-2-[[(1R)-1-(benzylsulfanylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]morpholine-4-carboxamide 3.772 1 60937 [(4-chlorophenyl)sulfanyl-phosphono-methyl]phosphonic acid 3.708 1 16129704 alirudin 3.698 1 26757 N-methyl-N-[(1R)-1-methyl-2-phenyl-ethyl]prop-2-yn-1-amine 3.653 1 4066 10-(quinuclidin-3-ylmethyl)phenothiazine 3.615 1 440210 bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate 3.602 1 16133850 IPARATIDE 3.577 2 5360373 3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl]amino]propyl-dimethyl-sulfonium 3.538 5 5381 ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyridine-3-carboxylate 3.515 3 10180 1-(2-diethylaminoethylamino)-4-methyl-thioxanthen-9-one 3.445 1 4438 naphthalene-1,3,6-trisulfonic acid 3.437 2 445707 (2S)-2-amino-5-[[(1R)-1-(benzylsulfanylmethyl)-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 3.421 3 5361092 orphanol 3.413 1 5289295 (1R)-N-methyl-N-prop-2-ynyl-indan-1-amine 3.4 2 5210 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethyl-butan-1-amine 3.378 2 447108 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(2-iodophenyl)methylsulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 3.352 2 2764 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 3.304 1 11291 2-methyl-9-phenyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine 3.297 1 5289615 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate 3.259 1 6230 (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one 3.259 2 40976 (17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one 3.259 3 13109 (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one 3.257 1 444410 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfooxy-tetrahydropyran-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4,5-dimethoxy-tetrahydropyran-2-carboxylic acid 3.254 3 60606 methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate 3.254 127 439153 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate 3.248 1 60464 5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid 3.221 1 39391 2-vinylbenzaldehyde 3.201 1 193613 (2R)-2-amino-3-benzylsulfanyl-propanoic acid 3.194 1 146719 (2S)-2-amino-3-(2-thienyl)propanoic acid 3.19 3 150311 (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-(4-hydroxyphenyl)azetidin-2-one # high scoring proteins 13.0 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 12.576 59 ALBU_HUMAN Serum albumin 8.687 1 CCND1_HUMAN G1/S-specific cyclin-D1 (PRAD1 oncogene) (B-cell lymphoma 1 protein) (BCL-1) (BCL-1 oncogene) 6.969 2 IKKB_HUMAN Inhibitor of nuclear factor kappa-B kinase subunit beta (I-kappa-B-kinase beta) (IkBKB) (IKK-beta) (IKK-B) (EC 2.7.11.10) (I-kappa-B kinase 2) (IKK2) (Nuclear factor NF-kappa-B inhibitor kinase beta) (NFKBIKB) 6.87 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 5.995 3 JUN_HUMAN Transcription factor AP-1 (Activator protein 1) (AP1) (Proto-oncogene c-Jun) (V-jun avian sarcoma virus 17 oncogene homolog) (p39) 5.333 1 Q96S41_HUMAN nil 5.127 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 4.43 6 C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (C1-THF synthase) [Includes: Methylenetetrahydrofolate dehydrogenase (EC 1.5.1.5), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9), Formyltetrahydrofolate synthetase (EC 6.3.4.3)] 4.371 1 ERGI2_HUMAN Endoplasmic reticulum-Golgi intermediate compartment protein 2 4.252 3 IL6_HUMAN Interleukin-6 (IL-6) (B-cell stimulatory factor 2) (BSF-2) (Interferon beta-2) (IFN-beta-2) (Hybridoma growth factor) (CTL differentiation factor) (CDF) 4.141 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 3.379 6 NEP_HUMAN Neprilysin (EC 3.4.24.11) (Neutral endopeptidase 24.11) (Neutral endopeptidase) (NEP) (Enkephalinase) (Atriopeptidase) (Common acute lymphocytic leukemia antigen) (CALLA) (CD antigen CD10) 3.044 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 2.863 3 PRDX5_HUMAN Peroxiredoxin-5, mitochondrial (EC 1.11.1.15) (Peroxiredoxin V) (Prx-V) (Peroxisomal antioxidant enzyme) (PLP) (Thioredoxin reductase) (Thioredoxin peroxidase PMP20) (Antioxidant enzyme B166) (AOEB166) (TPx type VI) (Liver tissue 2D-page spot 71B) (Alu corepressor 1) 2.807 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 2.531 2 MTDC_HUMAN Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial [Includes: NAD-dependent methylenetetrahydrofolate dehydrogenase (EC 1.5.1.15), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9)] 2.389 3 NNTM_HUMAN NAD(P) transhydrogenase, mitochondrial (EC 1.6.1.2) (Nicotinamide nucleotide transhydrogenase) (Pyridine nucleotide transhydrogenase) 2.386 1 S15A2_HUMAN Solute carrier family 15 member 2 (Peptide transporter 2) (Oligopeptide transporter, kidney isoform) (Kidney H(+)/peptide cotransporter) 2.386 3 S15A1_HUMAN Solute carrier family 15 member 1 (Peptide transporter 1) (Oligopeptide transporter, small intestine isoform) (Intestinal H(+)/peptide cotransporter) 2.31 2 DHB4_HUMAN Peroxisomal multifunctional enzyme type 2 (MFE-2) (D-bifunctional protein) (DBP) (17-beta-hydroxysteroid dehydrogenase 4) (17-beta-HSD 4) [Includes: 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35), 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholest-24-enoyl-CoA hydratase (EC 4.2.1.107)] 2.275 19 AT1A1_HUMAN Sodium/potassium-transporting ATPase subunit alpha-1 (Na(+)/K(+) ATPase alpha-1 subunit) (EC 3.6.3.9) (Sodium pump subunit alpha-1) 2.275 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 2.275 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 2.154 16 ACE_HUMAN Angiotensin-converting enzyme (ACE) (EC 3.4.15.1) (EC 3.2.1.-) (Dipeptidyl carboxypeptidase I) (Kininase II) (CD antigen CD143) [Cleaved into: Angiotensin-converting enzyme, soluble form] 2.154 1 ACE2_HUMAN Angiotensin-converting enzyme 2 (EC 3.4.17.-) (ACE-related carboxypeptidase) (Angiotensin-converting enzyme homolog) (ACEH) (Metalloprotease MPROT15) [Cleaved into: Processed angiotensin-converting enzyme 2] 2.154 9 ACET_HUMAN nil 2.041 1 ECHA_HUMAN Trifunctional enzyme subunit alpha, mitochondrial (TP-alpha) (78 kDa gastrin-binding protein) [Includes: Long-chain enoyl-CoA hydratase (EC 4.2.1.17), Long chain 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.211)] 2.041 1 ECHP_HUMAN Peroxisomal bifunctional enzyme (PBE) (PBFE) [Includes: Enoyl-CoA hydratase/3,2-trans-enoyl-CoA isomerase (EC 4.2.1.17) (EC 5.3.3.8), 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35)] 2.028 1 FIBB_HUMAN Fibrinogen beta chain [Cleaved into: Fibrinopeptide B] 2.028 1 FIBG_HUMAN Fibrinogen gamma chain 1.904 5 ADHX_HUMAN Alcohol dehydrogenase class-3 (EC 1.1.1.1) (Alcohol dehydrogenase class-III) (Alcohol dehydrogenase 5) (Alcohol dehydrogenase class chi chain) (S-(hydroxymethyl)glutathione dehydrogenase) (EC 1.1.1.284) (Glutathione-dependent formaldehyde dehydrogenase) (GSH-FDH) (FALDH) (FDH) (EC 1.1.1.-) 1.904 3 QOR_HUMAN Quinone oxidoreductase (EC 1.6.5.5) (NADPH:quinone reductase) (Zeta-crystallin) 1.904 5 ADH1A_HUMAN Alcohol dehydrogenase 1A (EC 1.1.1.1) (Alcohol dehydrogenase subunit alpha) 1.904 1 ADH4_HUMAN Alcohol dehydrogenase 4 (EC 1.1.1.1) (Alcohol dehydrogenase class II pi chain) 1.904 7 ADH1B_HUMAN Alcohol dehydrogenase 1B (EC 1.1.1.1) (Alcohol dehydrogenase subunit beta) 1.904 3 DHSO_HUMAN Sorbitol dehydrogenase (EC 1.1.1.14) (L-iditol 2-dehydrogenase) 1.904 4 ADH7_HUMAN Alcohol dehydrogenase class 4 mu/sigma chain (EC 1.1.1.1) (Alcohol dehydrogenase class IV mu/sigma chain) (Retinol dehydrogenase) (Gastric alcohol dehydrogenase) 1.904 4 ADH1G_HUMAN Alcohol dehydrogenase 1C (EC 1.1.1.1) (Alcohol dehydrogenase subunit gamma) 1.893 4 D1IP_HUMAN nil 1.824 1 COA2_HUMAN nil 1.824 1 COA1_HUMAN nil 1.801 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 1.744 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 1.734 1 DLDH_HUMAN Dihydrolipoyl dehydrogenase, mitochondrial (EC 1.8.1.4) (Dihydrolipoamide dehydrogenase) (Glycine cleavage system L protein) 1.734 10 GSHR_HUMAN Glutathione reductase, mitochondrial (GRase) (GR) (EC 1.8.1.7) 1.729 4 HCDH_HUMAN Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial (HCDH) (EC 1.1.1.35) (Short-chain 3-hydroxyacyl-CoA dehydrogenase) (Medium and short-chain L-3-hydroxyacyl-coenzyme A dehydrogenase) 1.706 2 PYC_HUMAN Pyruvate carboxylase, mitochondrial (EC 6.4.1.1) (Pyruvic carboxylase) (PCB) 1.656 1 OPSD_HUMAN Rhodopsin (Opsin-2) 1.653 2 AASS_HUMAN Alpha-aminoadipic semialdehyde synthase, mitochondrial (LKR/SDH) [Includes: Lysine ketoglutarate reductase (LKR) (LOR) (EC 1.5.1.8), Saccharopine dehydrogenase (SDH) (EC 1.5.1.9)] 1.653 1 TRXR1_HUMAN Thioredoxin reductase 1, cytoplasmic (TR) (EC 1.8.1.9) (Thioredoxin reductase TR1) (KM-102-derived reductase-like factor) (Gene associated with retinoic and interferon-induced mortality 12 protein) (Gene associated with retinoic and IFN-induced mortality 12 protein) (GRIM-12) 1.636 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) 1.613 3 TPA_HUMAN Tissue-type plasminogen activator (t-plasminogen activator) (t-PA) (tPA) (EC 3.4.21.68) (Alteplase) (Reteplase) [Cleaved into: Tissue-type plasminogen activator chain A, Tissue-type plasminogen activator chain B] 1.583 4 PLMN_HUMAN Plasminogen (EC 3.4.21.7) [Cleaved into: Plasmin heavy chain A, Activation peptide, Angiostatin, Plasmin heavy chain A, short form, Plasmin light chain B] 1.583 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 1.567 3 MGMT_HUMAN Methylated-DNA--protein-cysteine methyltransferase (EC 2.1.1.63) (6-O-methylguanine-DNA methyltransferase) (MGMT) (O-6-methylguanine-DNA-alkyltransferase) 1.51 7 MAOM_HUMAN NAD-dependent malic enzyme, mitochondrial (NAD-ME) (EC 1.1.1.38) (Malic enzyme 2) 1.51 1 MAOX_HUMAN NADP-dependent malic enzyme (NADP-ME) (EC 1.1.1.40) (Malic enzyme 1) 1.51 1 MAON_HUMAN NADP-dependent malic enzyme, mitochondrial (NADP-ME) (EC 1.1.1.40) (Malic enzyme 3) 1.446 1 SMOX_HUMAN Spermine oxidase (EC 1.5.3.16) (Polyamine oxidase 1) (PAO-1) (PAOh1) 1.446 6 AOFA_HUMAN Amine oxidase [flavin-containing] A (EC 1.4.3.4) (Monoamine oxidase type A) (MAO-A) 1.446 16 AOFB_HUMAN Amine oxidase [flavin-containing] B (EC 1.4.3.4) (Monoamine oxidase type B) (MAO-B) 1.393 1 A2MG_HUMAN Alpha-2-macroglobulin (Alpha-2-M) (C3 and PZP-like alpha-2-macroglobulin domain-containing protein 5) 1.375 4 NMDE3_HUMAN Glutamate [NMDA] receptor subunit epsilon-3 (N-methyl D-aspartate receptor subtype 2C) (NMDAR2C) (NR2C) 1.375 6 NMDE2_HUMAN Glutamate [NMDA] receptor subunit epsilon-2 (N-methyl D-aspartate receptor subtype 2B) (NMDAR2B) (NR2B) (N-methyl-D-aspartate receptor subunit 3) (hNR3) (NR3) 1.375 6 NMDE1_HUMAN Glutamate [NMDA] receptor subunit epsilon-1 (N-methyl D-aspartate receptor subtype 2A) (NMDAR2A) (NR2A) (hNR2A) 1.317 1 G3PT_HUMAN Glyceraldehyde-3-phosphate dehydrogenase, testis-specific (EC 1.2.1.12) (Spermatogenic glyceraldehyde-3-phosphate dehydrogenase) (Spermatogenic cell-specific glyceraldehyde 3-phosphate dehydrogenase 2) (GAPDH-2) 1.317 2 G3P_HUMAN Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) (EC 1.2.1.12) 1.303 3 PNPO_HUMAN Pyridoxine-5'-phosphate oxidase (EC 1.4.3.5) (Pyridoxamine-phosphate oxidase) 1.253 2 NAC1_HUMAN Sodium/calcium exchanger 1 (Na(+)/Ca(2+)-exchange protein 1) 1.232 3 FTCD_HUMAN Formimidoyltransferase-cyclodeaminase (Formiminotransferase-cyclodeaminase) (FTCD) (LCHC1) [Includes: Glutamate formimidoyltransferase (EC 2.1.2.5) (Glutamate formiminotransferase) (Glutamate formyltransferase), Formimidoyltetrahydrofolate cyclodeaminase (EC 4.3.1.4) (Formiminotetrahydrofolate cyclodeaminase)] 1.227 6 HMOX1_HUMAN Heme oxygenase 1 (HO-1) (EC 1.14.99.3) 1.227 1 HMOX2_HUMAN Heme oxygenase 2 (HO-2) (EC 1.14.99.3) 1.213 4 NMDZ1_HUMAN Glutamate [NMDA] receptor subunit zeta-1 (N-methyl-D-aspartate receptor subunit NR1) (NMD-R1) 1.21 15 UROK_HUMAN Urokinase-type plasminogen activator (U-plasminogen activator) (uPA) (EC 3.4.21.73) [Cleaved into: Urokinase-type plasminogen activator long chain A, Urokinase-type plasminogen activator short chain A, Urokinase-type plasminogen activator chain B] 1.21 1 APOA_HUMAN Apolipoprotein(a) (Apo(a)) (Lp(a)) (EC 3.4.21.-) 1.182 1 PCCA_HUMAN Propionyl-CoA carboxylase alpha chain, mitochondrial (PCCase subunit alpha) (EC 6.4.1.3) (Propanoyl-CoA:carbon dioxide ligase subunit alpha) 1.182 1 MCCA_HUMAN Methylcrotonoyl-CoA carboxylase subunit alpha, mitochondrial (MCCase subunit alpha) (EC 6.4.1.4) (3-methylcrotonyl-CoA carboxylase 1) (3-methylcrotonyl-CoA:carbon dioxide ligase subunit alpha) (3-methylcrotonyl-CoA carboxylase biotin-containing subunit) 1.145 1 NDUS1_HUMAN NADH-ubiquinone oxidoreductase 75 kDa subunit, mitochondrial (EC 1.6.5.3) (EC 1.6.99.3) (Complex I-75kD) (CI-75kD) 1.144 3 TRFL_HUMAN Lactotransferrin (Lactoferrin) (EC 3.4.21.-) (Talalactoferrin) [Cleaved into: Kaliocin-1, Lactoferroxin-A, Lactoferroxin-B, Lactoferroxin-C] 1.144 3 TRFE_HUMAN Serotransferrin (Transferrin) (Siderophilin) (Beta-1 metal-binding globulin) 1.143 30 ACM2_HUMAN Muscarinic acetylcholine receptor M2 1.143 3 PE2R2_HUMAN Prostaglandin E2 receptor EP2 subtype (PGE2 receptor EP2 subtype) (PGE receptor EP2 subtype) (Prostanoid EP2 receptor) 1.143 1 PE2R4_HUMAN Prostaglandin E2 receptor EP4 subtype (PGE2 receptor EP4 subtype) (PGE receptor EP4 subtype) (Prostanoid EP4 receptor) 1.143 1 P2RY2_HUMAN P2Y purinoceptor 2 (P2Y2) (P2U purinoceptor 1) (P2U1) (ATP receptor) (Purinergic receptor) 1.143 2 G109B_HUMAN G-protein coupled receptor 109B (Niacin receptor 2) (Nicotinic acid receptor 2) (G-protein coupled receptor HM74B) (G-protein coupled receptor HM74) 1.143 51 DRD2_HUMAN D(2) dopamine receptor (Dopamine D2 receptor) 1.143 63 HRH1_HUMAN Histamine H1 receptor (HH1R) (H1R) 1.143 1 CXCR4_HUMAN C-X-C chemokine receptor type 4 (CXC-R4) (CXCR-4) (Stromal cell-derived factor 1 receptor) (SDF-1 receptor) (Fusin) (Leukocyte-derived seven transmembrane domain receptor) (LESTR) (LCR1) (FB22) (NPYRL) (HM89) (CD antigen CD184) 1.143 1 GPR18_HUMAN N-arachidonyl glycine receptor (NAGly receptor) (G-protein coupled receptor 18) 1.143 3 V1BR_HUMAN Vasopressin V1b receptor (V1bR) (Vasopressin V3 receptor) (AVPR V3) (AVPR V1b) (Antidiuretic hormone receptor 1b) 1.143 9 DRD4_HUMAN D(4) dopamine receptor (Dopamine D4 receptor) (D(2C) dopamine receptor) 1.143 1 SSR1_HUMAN Somatostatin receptor type 1 (SS-1-R) (SS1-R) (SS1R) (SRIF-2) 1.143 34 OPRM_HUMAN Mu-type opioid receptor (M-OR-1) (MOR-1) (Mu opioid receptor) (MOP) (hMOP) (Mu opiate receptor) 1.143 2 MTR1A_HUMAN Melatonin receptor type 1A (Mel1a receptor) (Mel-1A-R) 1.143 1 HRH3_HUMAN Histamine H3 receptor (HH3R) (H3R) (G-protein coupled receptor 97) 1.143 5 AA1R_HUMAN Adenosine receptor A1 1.143 22 ACM3_HUMAN Muscarinic acetylcholine receptor M3 1.143 1 TAAR1_HUMAN Trace amine-associated receptor 1 (Trace amine receptor 1) (TaR-1) 1.143 3 CNR1_HUMAN Cannabinoid receptor 1 (CB1) (CB-R) (CANN6) #### component 20: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.259 1 SUB330 C(~Br)(~H) 0.159 21 SUB344 C(~C)(~Cl)(~H) 0.151 22 SUB362 C(~Cl)(~H) 0.125 20 SUB26 >= 4 F 0.114 14 SUB707 O=C-C-C-C-C(=O)-C 0.108 62 SUB158 >= 3 any ring size 5 0.105 322 SUB4 >= 32 H 0.105 49 SUB161 >= 3 saturated or aromatic heteroatom-containing ring size 5 0.093 10 SUB36 >= 4 S 0.088 189 SUB262 >= 4 aromatic rings 0.085 49 SUB23 >= 16 O 0.083 566 SUB193 >= 3 any ring size 6 0.083 31 SUB160 >= 3 saturated or aromatic nitrogen-containing ring size 5 0.082 131 SUB14 >= 32 C 0.08 65 SUB364 C(~F)(~F) 0.078 181 SUB386 C(:C)(:C)(:C) 0.075 31 SUB263 >= 4 hetero-aromatic rings 0.073 168 SUB189 >= 2 saturated or aromatic heteroatom-containing ring size 6 0.073 80 SUB688 O=C-C-C-C=O 0.072 418 SUB17 >= 4 N 0.071 122 SUB188 >= 2 saturated or aromatic nitrogen-containing ring size 6 0.07 230 SUB373 C(~H)(:C)(:N) 0.07 152 SUB251 >= 1 saturated or aromatic nitrogen-containing ring size 10 0.069 27 SUB409 O(~H)(~S) 0.068 202 SUB194 >= 3 saturated or aromatic carbon-only ring size 6 0.068 96 SUB695 O=C-C-C-C-C=O 0.068 1191 SUB3 >= 16 H 0.067 1 SUB42 >= 1 K 0.066 14 SUB167 >= 4 saturated or aromatic nitrogen-containing ring size 5 0.065 241 SUB436 C(-C)(-H)(=N) 0.064 25 SUB737 Cc1cc(S)ccc1 0.064 182 SUB252 >= 1 saturated or aromatic heteroatom-containing ring size 10 0.063 51 SUB18 >= 8 N 0.062 13 SUB119 >= 1 saturated or aromatic heteroatom-containing ring size 3 0.062 11 SUB208 >= 5 saturated or aromatic carbon-only ring size 6 0.062 27 SUB800 CC1CC(S)CCC1 0.062 419 SUB594 N-C-C-C-N 0.061 461 SUB388 C(:C)(:N) 0.059 15 SUB552 Cl-C-C-O 0.058 15 SUB203 >= 4 saturated or aromatic heteroatom-containing ring size 6 0.056 403 SUB540 N=C-C-[#1] 0.055 637 SUB419 C=N 0.055 5 SUB361 C(~Cl)(~Cl) 0.055 24 SUB475 S:C:C:N 0.055 486 SUB336 C(~C)(~C)(~C)(~H) 0.054 25 SUB168 >= 4 saturated or aromatic heteroatom-containing ring size 5 0.052 1024 SUB13 >= 16 C 0.052 430 SUB483 C:N-C:C 0.052 85 SUB153 >= 2 saturated or aromatic nitrogen-containing ring size 5 0.051 429 SUB507 C-C:N:C 0.051 429 SUB473 C:N:C-C 0.05 249 SUB702 O-C-C-C-C-C(O)-C 0.049 32 SUB165 >= 4 any ring size 5 0.048 7 SUB482 O-S-C:C 0.047 212 SUB686 O=C-C-C-C-N 0.047 478 SUB359 C(~C)(:N) 0.047 398 SUB260 >= 3 aromatic rings 0.045 12 SUB809 SC1CC(S)CCC1 0.045 8 SUB535 S-C:C-O 0.045 8 SUB763 Oc1c(S)cccc1 0.045 12 SUB746 Sc1cc(S)ccc1 0.045 443 SUB404 N(:C)(:C) 0.045 214 SUB200 >= 4 any ring size 6 0.044 7 SUB202 >= 4 saturated or aromatic nitrogen-containing ring size 6 0.043 459 SUB397 N(~C)(:C) 0.042 165 SUB622 N-C:C:C:N 0.041 212 SUB643 O-C-C-C=O 0.041 296 SUB578 C:C-N-C:C 0.041 212 SUB582 O=C-C-C-O 0.041 441 SUB524 N:C:C-C 0.041 5 SUB493 N-C:O:C 0.04 9 SUB826 OC1C(S)CCCC1 0.04 117 SUB714 Cc1ccc(C)cc1 0.039 197 SUB694 O=C-C-C-C-C-O 0.039 290 SUB446 C(-H)(-N)(=C) 0.037 376 SUB691 O-C-C-C-C-C-O 0.035 404 SUB451 C(-N)(=N) 0.035 604 SUB440 C(-C)(-N)(=O) 0.035 684 SUB452 C(-N)(=O) 0.035 567 SUB454 N(-C)(=C) 0.034 6 SUB229 >= 1 saturated or aromatic carbon-only ring size 8 0.034 574 SUB443 C(-C)(=N) 0.034 232 SUB756 Cc1c(C)cccc1 0.034 42 SUB201 >= 4 saturated or aromatic carbon-only ring size 6 0.034 624 SUB713 C-C(C)-C(C)-C 0.034 269 SUB581 O=C-C-C-N 0.033 249 SUB715 Cc1ccc(O)cc1 0.032 5 SUB235 >= 2 any ring size 8 0.032 66 SUB534 S-C:C-N 0.031 386 SUB531 N:C-C:C 0.031 524 SUB376 C(~N)(~N) 0.031 31 SUB298 C-Br 0.031 90 SUB606 O=C-C-O-C 0.031 30 SUB328 C(~Br)(~C) 0.031 1234 SUB517 [#1]-C=C-[#1] 0.031 260 SUB439 C(-C)(-N)(=N) 0.031 71 SUB207 >= 5 any ring size 6 0.03 97 SUB25 >= 2 F 0.03 37 SUB44 >= 1 Br 0.029 245 SUB22 >= 8 O # positive weight on protein domain 0.269 1 PF02823 ATP synthase, Delta/Epsilon chain, beta-sandwich domain 0.267 1 PF00146 NADH dehydrogenase 0.231 1 PF09396 Thrombin light chain 0.199 1 PF00186 Dihydrofolate reductase 0.178 6 PF00051 Kringle domain 0.162 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.162 2 PF02254 TrkA-N domain 0.14 27 PF00089 Trypsin 0.132 1 PF02888 Calmodulin binding domain 0.132 1 PF03530 Calcium-activated SK potassium channel 0.12 2 PF02214 K+ channel tetramerisation domain 0.112 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.099 3 PF08403 Amino acid permease N-terminal 0.098 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.098 12 PF03953 Tubulin C-terminal domain 0.097 1 PF00631 GGL domain 0.097 1 PF10413 Amino terminal of the G-protein receptor rhodopsin 0.088 4 PF07885 Ion channel 0.088 4 PF00042 Globin 0.087 9 PF10613 Ligated ion channel L-glutamate- and glycine-binding site 0.067 14 PF00324 Amino acid permease 0.064 2 PF01126 Heme oxygenase 0.064 1 PF01208 Uroporphyrinogen decarboxylase (URO-D), 0.057 9 PF00107 Zinc-binding dehydrogenase 0.051 2 PF07884 Vitamin K epoxide reductase family 0.05 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.05 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.049 2 PF03522 K-Cl Co-transporter type 1 (KCC1), 0.048 2 PF11825 Protein of unknown function (DUF3345), 0.047 3 PF00167 Fibroblast growth factor 0.047 1 PF02146 Sir2 family 0.047 1 PF00199 Catalase 0.047 1 PF06628 Catalase-related immune-responsive 0.045 18 PF00060 Ligand-gated ion channel 0.045 3 PF00227 Proteasome subunit 0.044 6 PF00858 Amiloride-sensitive sodium channel 0.042 31 PF01094 Receptor family ligand binding region 0.041 1 PF02159 Oestrogen receptor 0.041 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.041 7 PF01007 Inward rectifier potassium channel 0.041 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.04 3 PF02793 Hormone receptor domain 0.04 3 PF00002 7 transmembrane receptor (Secretin family), 0.039 1 PF08983 Domain of unknown function (DUF1856), 0.036 2 PF01180 Dihydroorotate dehydrogenase 0.034 2 PF00645 Poly(ADP-ribose), polymerase and DNA-Ligase Zn-finger region 0.034 28 PF00106 short chain dehydrogenase 0.034 4 PF00173 Cytochrome b5-like Heme/Steroid binding domain 0.032 4 PF00254 FKBP-type peptidyl-prolyl cis-trans isomerase 0.032 2 PF02525 Flavodoxin-like fold 0.031 2 PF04679 ATP dependent DNA ligase C terminal region 0.031 1 PF00109 Beta-ketoacyl synthase, N-terminal domain 0.031 1 PF00698 Acyl transferase domain 0.031 1 PF00174 Oxidoreductase molybdopterin binding domain 0.031 1 PF03404 Mo-co oxidoreductase dimerisation domain 0.031 1 PF02801 Beta-ketoacyl synthase, C-terminal domain 0.031 1 PF00975 Thioesterase domain 0.031 2 PF01068 ATP dependent DNA ligase domain 0.031 1 PF08659 KR domain 0.029 7 PF00045 Hemopexin 0.029 14 PF00061 Lipocalin / cytosolic fatty-acid binding protein family 0.029 3 PF01590 GAF domain 0.029 7 PF01471 Putative peptidoglycan binding domain 0.029 1 PF01268 Formate--tetrahydrofolate ligase 0.028 6 PF00248 Aldo/keto reductase family 0.028 8 PF00413 Matrixin 0.028 3 PF00459 Inositol monophosphatase family 0.028 20 PF00067 Cytochrome P450 0.028 4 PF00229 TNF(Tumour Necrosis Factor), family 0.027 1 PF02180 Bcl-2 homology region 4 0.027 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.027 2 PF03137 Organic Anion Transporter Polypeptide (OATP), family 0.026 1 PF08063 PADR1 (NUC008), domain 0.026 2 PF00024 PAN domain 0.026 1 PF05406 WGR domain 0.026 1 PF00533 BRCA1 C Terminus (BRCT), domain 0.026 1 PF02877 Poly(ADP-ribose), polymerase, regulatory domain 0.026 1 PF01607 Chitin binding Peritrophin-A domain 0.026 1 PF00644 Poly(ADP-ribose), polymerase catalytic domain 0.026 1 PF00704 Glycosyl hydrolases family 18 0.025 3 PF01593 Flavin containing amine oxidoreductase 0.024 1 PF08491 Squalene epoxidase 0.024 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.024 10 PF00664 ABC transporter transmembrane region 0.023 13 PF00005 ABC transporter 0.023 1 PF02059 Interleukin-3 0.022 3 PF03949 Malic enzyme, NAD binding domain 0.022 1 PF09193 Cholecystokinin A receptor, N-terminal 0.022 3 PF00390 Malic enzyme, N-terminal domain 0.021 6 PF01023 S-100/ICaBP type calcium binding domain 0.021 26 PF00105 Zinc finger, C4 type (two domains), 0.021 1 PF09127 Leukotriene A4 hydrolase, C-terminal 0.021 11 PF07690 Major Facilitator Superfamily 0.02 3 PF01462 Leucine rich repeat N-terminal domain 0.02 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.02 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.02 3 PF00057 Low-density lipoprotein receptor domain class A 0.02 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.02 2 PF01582 TIR domain 0.019 5 PF00650 CRAL/TRIO domain # high scoring drugs 18.818 14 3562 2-bromo-2-chloro-1,1,1-trifluoro-ethane 10.129 1 16130199 uvirtide 9.182 3 5361 8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid 8.74 8 3226 2-chloro-1-(difluoromethoxy)-1,1,2-trifluoro-ethane 8.15 1 16132441 irudin 8.112 4 16130295 sylol 8.079 7 3763 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane 7.987 2 16129618 Unknown 7.436 8 4116 2,2-dichloro-1,1-difluoro-1-methoxy-ethane 7.026 2 36523 N-[2-[[2-[[2-[[2-[[2-[[1-[[1-[2-[(2-amino-2-oxo-ethyl)carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 7.026 1 3911 N-[2-[[2-[[2-[[2-[[1-[[1-[[1-[2-(ethylcarbamoyl)pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 6.718 1 57166 3-[7-[1-[1-[8,12-bis(2-carboxyethyl)-17-(1-hydroxyethyl)-3,7,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-12-(1-hydroxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid 6.577 1 47725 N-[2-[[2-[[2-[[2-[[1-(tert-butoxymethyl)-2-[[1-[[4-guanidino-1-[2-(ureidocarbamoyl)pyrrolidine-1-carbonyl]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 6.445 1 16129617 racosactide 6.435 1 16133850 IPARATIDE 6.084 3 8549 (R)-(6-methoxy-4-quinolyl)-[(2S,5R)-5-vinylquinuclidin-2-yl]methanol 6.084 6 441074 (S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol 6.054 1 68271 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid 6.054 1 114935 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid 6.036 13 5288537 3-[18-(2-carboxyethyl)-8-ethyl-3,12,13,17-tetramethyl-7-vinyl-21,22-dihydroporphyrin-2-yl]propanoic acid 5.813 1 5287475 3-(3,8,13-trimethyl-20-phenyl-7,12-divinyl-23,24-dihydroporphyrin-2-yl)propanoic acid 5.709 6 24015 potassium chloride 5.704 0 10531 ydroergotamine 5.482 1 446752 5-methyl-6-[(5-quinolylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 5.337 1 444410 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfooxy-tetrahydropyran-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4,5-dimethoxy-tetrahydropyran-2-carboxylic acid 5.204 1 16129616 calcin 5.168 3 93860 [(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid 5.162 1 16131215 relix 5.097 1 592735 oloid mesylate 5.061 6 5560 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 5.007 7 42113 2-(difluoromethoxy)-1,1,1,2-tetrafluoro-ethane 4.898 6 60787 (2S)-N-[(1S,2R)-1-benzyl-3-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide 4.891 0 60654 asetron 4.83 1 16129704 alirudin 4.824 2 31304 rotoxinum 4.815 1 446753 6-[(Z)-2-(2,5-dimethoxyphenyl)vinyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine 4.735 5 8223 otamin 4.633 9 3281 1-chloro-3-ethyl-pent-1-en-4-yn-3-ol 4.614 2 16129715 Unknown 4.593 1 448605 N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide 4.568 1 5289111 N4,N6-bis(3-pyridylmethyl)pyrimidine-4,6-dicarboxamide 4.55 4 2161 2-amino-7-isopropyl-5-oxo-chromeno[2,3-b]pyridine-3-carboxylic acid 4.532 1 172469 1-amino-4-[4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid 4.521 1 54369 6-[(2,5-dimethoxyphenyl)methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine 4.415 1 6447131 ecrolimus 4.403 1 62886 benzenesulfonate; 5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate 4.386 1 168399 (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2R)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxo-butanoic acid 4.359 1 4438 naphthalene-1,3,6-trisulfonic acid 4.353 2 5360373 3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl]amino]propyl-dimethyl-sulfonium 4.33 1 16685683 trisodium 1-[[3-carboxylato-5-(1,2-dihydroxyethyl)-2,6,7-trioxa-1l^{4}-stibabicyclo[2.2.1]heptan-1-yl]oxy]-5-(1,2-dihydroxyethyl)-2,6,7-trioxa-1l^{4}-stibabicyclo[2.2.1]heptane-3-carboxylate hydroxide decahydrate 4.31 1 4046 [2,8-bis(trifluoromethyl)-4-quinolyl]-(2-piperidyl)methanol 4.277 2 126941 (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid 4.263 5 3108 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(1-piperidyl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol 4.173 1 4369496 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide 4.152 1 657077 [4-[3-(aminomethyl)phenyl]-1-piperidyl]-(5-phenethyl-3-pyridyl)methanone 4.139 7 5206 1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane 4.09 1 447229 N6-methyl-N6-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine 4.082 1 444617 N6-[(2,5-dimethoxyphenyl)methyl]-N6-methyl-pyrido[2,3-d]pyrimidine-2,4,6-triamine 4.066 1 4369379 6-[(3S)-3-benzylpiperazin-1-yl]-3-(2-naphthyl)-4-(4-pyridyl)pyridazine 4.025 2 60168 bis[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate dichloride 4.004 5 5291 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide 3.96 6 4121 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 3.86 1 3005573 2-[4-[(Z)-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]-N,N-dimethyl-ethanamine 3.854 1 5978 cristine 3.849 0 148211 onosetron 3.792 1 447721 4-[3-methyl-2-(4-piperidyl)-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine 3.775 1 636380 decasodium (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfonatooxy-tetrahydropyran-2-carboxylate 3.769 2 216457 [(3R)-quinuclidin-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate; succinic acid 3.729 1 40839 desine 3.677 1 2477 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione 3.661 7 60164 6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylic acid 3.655 1 448610 8-(pyrimidin-2-ylamino)naphthalene-2-carboxamidine 3.636 1 4680 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline 3.628 1 71306 7-(4-aminobutyl)-N-[2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-16-[(2-amino-3-phenyl-propanoyl)amino]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-4-isopropyl-3,6,9,12,15-pentaoxo-18,19-dithia-2,5,8,11,14-pentazacycloicosane-1-carboxamide 3.594 1 8550 (1S,2R,3R,4aS,13bR,14aS)-2-methoxy-3-(3,4,5-trimethoxybenzoyl)oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]b-carboline-1-carboxylic acid methyl ester 3.572 3 4211 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene 3.566 3 13342 blastine 3.549 1 4174 2-methyl-1,2-bis(3-pyridyl)propan-1-one 3.523 2 36314 litaxel 3.418 5 28486 lithium(1+) 3.417 1 447815 5-methyl-6-[(3,4,5-trimethoxy-N-methyl-anilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 3.412 2 6323490 ABUTIN 3.386 1 5280452 (3E)-3-[hydroxy-(2-pyridylamino)methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 3.372 2 3114 4-(diisopropylamino)-2-phenyl-2-(2-pyridyl)butanamide 3.339 2 936 pyridine-3-carboxamide 3.312 4 5546 6-phenylpteridine-2,4,7-triamine 3.299 1 60919 2,4-dimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one 3.296 2 60838 notecan 3.289 7 772 6-[5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[5-(6-carboxy-4,5-dihydroxy-3-sulfooxy-tetrahydropyran-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxy-tetrahydropyran-2-yl]oxy-4-hydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid 3.274 2 656932 [(1R)-2-[3-[methyl-[1-(naphthalene-2-carbonyl)-4-piperidyl]carbamoyl]-2-naphthyl]-1-(1-naphthyl)-2-oxo-ethyl]phosphonic acid 3.247 5 31101 mocriptine 3.2 2 21233 OCURINE 3.179 1 3767 pyridine-4-carbohydrazide 3.144 1 449123 adin 3.141 1 1935 1,2,3,4-tetrahydroacridin-9-amine 3.137 1 5578 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine 3.121 1 447736 6-carbamimidoyl-N-[(1S)-1-isopropyl-1,2,3,4-tetrahydroisoquinolin-7-yl]naphthalene-2-carboxamide 3.119 3 6691 2-hydroxy-3-(3-oxo-1-phenyl-butyl)chromen-4-one 3.119 1 447632 2-hydroxy-3-[(1S)-3-oxo-1-phenyl-butyl]chromen-4-one 3.116 3 3157 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-2-yl)methanone # high scoring proteins 14.17 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 11.682 3 KCNN4_HUMAN Intermediate conductance calcium-activated potassium channel protein 4 (SKCa 4) (SKCa4) (SK4) (KCa3.1) (KCa4) (IKCa1) (IK1) (Putative Gardos channel) 10.207 6 ATPD_HUMAN ATP synthase subunit delta, mitochondrial (F-ATPase delta subunit) 10.127 7 NU1M_HUMAN NADH-ubiquinone oxidoreductase chain 1 (EC 1.6.5.3) (NADH dehydrogenase subunit 1) 8.814 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 8.814 1 Q5SQR9_HUMAN nil 7.559 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 6.943 3 FAS_HUMAN Fatty acid synthase (EC 2.3.1.85) [Includes: [Acyl-carrier-protein] S-acetyltransferase (EC 2.3.1.38), [Acyl-carrier-protein] S-malonyltransferase (EC 2.3.1.39), 3-oxoacyl-[acyl-carrier-protein] synthase (EC 2.3.1.41), 3-oxoacyl-[acyl-carrier-protein] reductase (EC 1.1.1.100), 3-hydroxypalmitoyl-[acyl-carrier-protein] dehydratase (EC 4.2.1.61), Enoyl-[acyl-carrier-protein] reductase (EC 1.3.1.10), Oleoyl-[acyl-carrier-protein] hydrolase (EC 3.1.2.14)] 5.9 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 4.494 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 4.494 4 PLMN_HUMAN Plasminogen (EC 3.4.21.7) [Cleaved into: Plasmin heavy chain A, Activation peptide, Angiostatin, Plasmin heavy chain A, short form, Plasmin light chain B] 3.785 1 APOA_HUMAN Apolipoprotein(a) (Apo(a)) (Lp(a)) (EC 3.4.21.-) 3.785 15 UROK_HUMAN Urokinase-type plasminogen activator (U-plasminogen activator) (uPA) (EC 3.4.21.73) [Cleaved into: Urokinase-type plasminogen activator long chain A, Urokinase-type plasminogen activator short chain A, Urokinase-type plasminogen activator chain B] 3.664 3 TPA_HUMAN Tissue-type plasminogen activator (t-plasminogen activator) (t-PA) (tPA) (EC 3.4.21.68) (Alteplase) (Reteplase) [Cleaved into: Tissue-type plasminogen activator chain A, Tissue-type plasminogen activator chain B] 3.656 1 GBG2_HUMAN Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2 (G gamma-I) 3.6 1 OPSD_HUMAN Rhodopsin (Opsin-2) 3.523 3 CATA_HUMAN Catalase (EC 1.11.1.6) 3.337 5 KCNA1_HUMAN Potassium voltage-gated channel subfamily A member 1 (Voltage-gated potassium channel subunit Kv1.1) (Voltage-gated K(+) channel HuKI) (Voltage-gated potassium channel HBK1) 3.258 1 KCNC4_HUMAN Potassium voltage-gated channel subfamily C member 4 (Voltage-gated potassium channel subunit Kv3.4) (KSHIIIC) 2.954 1 SUOX_HUMAN Sulfite oxidase, mitochondrial (EC 1.8.3.1) 2.842 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 2.842 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 2.842 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 2.634 2 PROC_HUMAN Vitamin K-dependent protein C (EC 3.4.21.69) (Autoprothrombin IIA) (Anticoagulant protein C) (Blood coagulation factor XIV) [Cleaved into: Vitamin K-dependent protein C light chain, Vitamin K-dependent protein C heavy chain, Activation peptide] 2.634 2 FA9_HUMAN Coagulation factor IX (EC 3.4.21.22) (Christmas factor) (Plasma thromboplastin component) (PTC) [Cleaved into: Coagulation factor IXa light chain, Coagulation factor IXa heavy chain] 2.634 7 FA7_HUMAN Coagulation factor VII (EC 3.4.21.21) (Serum prothrombin conversion accelerator) (SPCA) (Proconvertin) (Eptacog alfa) [Cleaved into: Factor VII light chain, Factor VII heavy chain] 2.634 1 PROZ_HUMAN Vitamin K-dependent protein Z 2.634 3 FA10_HUMAN Coagulation factor X (EC 3.4.21.6) (Stuart factor) (Stuart-Prower factor) [Cleaved into: Factor X light chain, Factor X heavy chain, Activated factor Xa heavy chain] 2.566 1 DNL3_HUMAN nil 2.412 3 DCUP_HUMAN Uroporphyrinogen decarboxylase (URO-D) (UPD) (EC 4.1.1.37) 2.201 2 FRAP_HUMAN Serine/threonine-protein kinase mTOR (EC 2.7.11.1) (Mammalian target of rapamycin) (mTOR) (FKBP12-rapamycin complex-associated protein) (FK506-binding protein 12-rapamycin complex-associated protein 1) (Rapamycin target protein 1) (RAPT1) 2.152 2 TBB4_HUMAN Tubulin beta-4 chain (Tubulin 5 beta) 2.152 2 TBA6_HUMAN nil 2.152 6 TBB2_HUMAN nil 2.152 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 2.152 2 TBA1_HUMAN nil 2.152 2 TBA2_HUMAN nil 2.152 2 TBA3_HUMAN nil 2.152 2 TBB4Q_HUMAN Putative tubulin beta-4q chain 2.152 2 TBAK_HUMAN nil 2.152 2 TBB3_HUMAN Tubulin beta-3 chain (Tubulin beta-III) (Tubulin beta-4 chain) 2.152 6 TBB1_HUMAN Tubulin beta-1 chain 2.152 2 TBA8_HUMAN Tubulin alpha-8 chain (Alpha-tubulin 8) (Tubulin alpha chain-like 2) 2.143 6 C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (C1-THF synthase) [Includes: Methylenetetrahydrofolate dehydrogenase (EC 1.5.1.5), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9), Formyltetrahydrofolate synthetase (EC 6.3.4.3)] 2.055 5 BCL2_HUMAN Apoptosis regulator Bcl-2 1.992 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 1.992 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 1.949 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) 1.857 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 1.83 3 PUR2_HUMAN Trifunctional purine biosynthetic protein adenosine-3 [Includes: Phosphoribosylamine--glycine ligase (EC 6.3.4.13) (Glycinamide ribonucleotide synthetase) (GARS) (Phosphoribosylglycinamide synthetase), Phosphoribosylformylglycinamidine cyclo-ligase (EC 6.3.3.1) (Phosphoribosyl-aminoimidazole synthetase) (AIR synthase) (AIRS), Phosphoribosylglycinamide formyltransferase (EC 2.1.2.2) (5'-phosphoribosylglycinamide transformylase) (GAR transformylase) (GART)] 1.83 1 O14659_HUMAN nil 1.8 1 PROS_HUMAN Vitamin K-dependent protein S 1.788 1 GRIK4_HUMAN Glutamate receptor, ionotropic kainate 4 (Glutamate receptor KA-1) (KA1) (Excitatory amino acid receptor 1) (EAA1) 1.788 1 GRIA4_HUMAN Glutamate receptor 4 (GluR-4) (GluR4) (GluR-D) (Glutamate receptor ionotropic, AMPA 4) (AMPA-selective glutamate receptor 4) 1.788 7 GRIA1_HUMAN Glutamate receptor 1 (GluR-1) (GluR-A) (GluR-K1) (Glutamate receptor ionotropic, AMPA 1) (AMPA-selective glutamate receptor 1) 1.788 1 GRIK5_HUMAN Glutamate receptor, ionotropic kainate 5 (Glutamate receptor KA-2) (KA2) (Excitatory amino acid receptor 2) (EAA2) 1.788 1 GRIA2_HUMAN Glutamate receptor 2 (GluR-2) (GluR-B) (GluR-K2) (Glutamate receptor ionotropic, AMPA 2) (AMPA-selective glutamate receptor 2) 1.788 1 GRIK2_HUMAN Glutamate receptor, ionotropic kainate 2 (Glutamate receptor 6) (GluR-6) (GluR6) (Excitatory amino acid receptor 4) (EAA4) 1.788 1 GRIA3_HUMAN Glutamate receptor 3 (GluR-3) (GluR-C) (GluR-K3) (Glutamate receptor ionotropic, AMPA 3) (AMPA-selective glutamate receptor 3) 1.788 2 GRIK1_HUMAN Glutamate receptor, ionotropic kainate 1 (Glutamate receptor 5) (GluR-5) (GluR5) (Excitatory amino acid receptor 3) (EAA3) 1.788 1 GRIK3_HUMAN Glutamate receptor, ionotropic kainate 3 (Glutamate receptor 7) (GluR-7) (GluR7) (Excitatory amino acid receptor 5) (EAA5) 1.766 1 SIRT5_HUMAN NAD-dependent deacetylase sirtuin-5 (EC 3.5.1.-) (SIR2-like protein 5) 1.736 1 GHRHR_HUMAN Growth hormone-releasing hormone receptor (GHRH receptor) (Growth hormone-releasing factor receptor) (GRF receptor) (GRFR) 1.736 1 PTHR1_HUMAN nil 1.736 1 CALCR_HUMAN Calcitonin receptor (CT-R) 1.707 1 ST14_HUMAN Suppressor of tumorigenicity 14 protein (EC 3.4.21.109) (Serine protease 14) (Matriptase) (Membrane-type serine protease 1) (MT-SP1) (Prostamin) (Serine protease TADG-15) (Tumor-associated differentially-expressed gene 15 protein) 1.706 1 HMOX2_HUMAN Heme oxygenase 2 (HO-2) (EC 1.14.99.3) 1.706 6 HMOX1_HUMAN Heme oxygenase 1 (HO-1) (EC 1.14.99.3) 1.661 2 KCNK6_HUMAN Potassium channel subfamily K member 6 (Inward rectifying potassium channel protein TWIK-2) (TWIK-originated similarity sequence) 1.661 1 KCNK2_HUMAN Potassium channel subfamily K member 2 (Outward rectifying potassium channel protein TREK-1) (TREK-1 K(+) channel subunit) (Two pore potassium channel TPKC1) (Two pore domain potassium channel TREK-1) 1.661 2 KCNK1_HUMAN Potassium channel subfamily K member 1 (Inward rectifying potassium channel protein TWIK-1) (Potassium channel KCNO1) 1.659 1 HBB_HUMAN Hemoglobin subunit beta (Hemoglobin beta chain) (Beta-globin) [Cleaved into: LVV-hemorphin-7] 1.659 1 CYGB_HUMAN Cytoglobin (Histoglobin) (HGb) (Stellate cell activation-associated protein) 1.659 5 HBA_HUMAN Hemoglobin subunit alpha (Hemoglobin alpha chain) (Alpha-globin) 1.659 1 NGB_HUMAN Neuroglobin 1.651 1 DNL1_HUMAN nil 1.65 1 XDH_HUMAN Xanthine dehydrogenase/oxidase [Includes: Xanthine dehydrogenase (XD) (EC 1.17.1.4), Xanthine oxidase (XO) (EC 1.17.3.2) (Xanthine oxidoreductase)] 1.583 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 1.583 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 1.401 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 1.378 3 DHSO_HUMAN Sorbitol dehydrogenase (EC 1.1.1.14) (L-iditol 2-dehydrogenase) 1.378 1 ADH4_HUMAN Alcohol dehydrogenase 4 (EC 1.1.1.1) (Alcohol dehydrogenase class II pi chain) 1.378 3 QOR_HUMAN Quinone oxidoreductase (EC 1.6.5.5) (NADPH:quinone reductase) (Zeta-crystallin) 1.378 5 ADH1A_HUMAN Alcohol dehydrogenase 1A (EC 1.1.1.1) (Alcohol dehydrogenase subunit alpha) 1.378 7 ADH1B_HUMAN Alcohol dehydrogenase 1B (EC 1.1.1.1) (Alcohol dehydrogenase subunit beta) 1.378 4 ADH7_HUMAN Alcohol dehydrogenase class 4 mu/sigma chain (EC 1.1.1.1) (Alcohol dehydrogenase class IV mu/sigma chain) (Retinol dehydrogenase) (Gastric alcohol dehydrogenase) 1.378 5 ADHX_HUMAN Alcohol dehydrogenase class-3 (EC 1.1.1.1) (Alcohol dehydrogenase class-III) (Alcohol dehydrogenase 5) (Alcohol dehydrogenase class chi chain) (S-(hydroxymethyl)glutathione dehydrogenase) (EC 1.1.1.284) (Glutathione-dependent formaldehyde dehydrogenase) (GSH-FDH) (FALDH) (FDH) (EC 1.1.1.-) 1.378 4 ADH1G_HUMAN Alcohol dehydrogenase 1C (EC 1.1.1.1) (Alcohol dehydrogenase subunit gamma) 1.362 6 VKOR1_HUMAN Vitamin K epoxide reductase complex subunit 1 (EC 1.1.4.1) (Vitamin K1 2,3-epoxide reductase subunit 1) 1.362 2 VKORL_HUMAN Vitamin K epoxide reductase complex subunit 1-like protein 1 (VKORC1-like protein 1) 1.337 2 TOP1M_HUMAN DNA topoisomerase I, mitochondrial (TOP1mt) (EC 5.99.1.2) 1.337 5 TOP1_HUMAN DNA topoisomerase 1 (EC 5.99.1.2) (DNA topoisomerase I) 1.317 1 MET_HUMAN Hepatocyte growth factor receptor (HGF receptor) (EC 2.7.10.1) (Scatter factor receptor) (SF receptor) (HGF/SF receptor) (Tyrosine-protein kinase Met) (Proto-oncogene c-Met) 1.269 1 GEPH_HUMAN Gephyrin [Includes: Molybdopterin adenylyltransferase (MPT adenylyltransferase) (EC 2.7.7.n5) (Domain G), Molybdopterin molybdenumtransferase (MPT Mo-transferase) (EC 2.-.-.-) (Domain E)] 1.234 2 DPYD_HUMAN Dihydropyrimidine dehydrogenase [NADP+] (DHPDHase) (DPD) (EC 1.3.1.2) (Dihydrouracil dehydrogenase) (Dihydrothymine dehydrogenase) 1.224 3 MPIP2_HUMAN M-phase inducer phosphatase 2 (EC 3.1.3.48) (Dual specificity phosphatase Cdc25B) 1.209 14 MMP3_HUMAN Stromelysin-1 (SL-1) (EC 3.4.24.17) (Matrix metalloproteinase-3) (MMP-3) (Transin-1) 1.209 7 MMP13_HUMAN Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13) 1.209 6 MMP12_HUMAN Macrophage metalloelastase (MME) (EC 3.4.24.65) (Matrix metalloproteinase-12) (MMP-12) (Macrophage elastase) (ME) (hME) 1.209 6 MMP8_HUMAN Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL) #### component 21: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.188 1 SUB137 >= 2 any ring size 4 0.188 1 SUB140 >= 2 saturated or aromatic heteroatom-containing ring size 4 0.115 3 SUB66 >= 1 As 0.112 131 SUB625 O=C-C:C-N 0.107 10 SUB742 Oc1cc(S)ccc1 0.107 10 SUB805 OC1CC(S)CCC1 0.095 206 SUB674 O=C-C=C-N 0.091 6 SUB755 Brc1cc(Br)ccc1 0.091 120 SUB501 C-S-C:C 0.091 23 SUB512 S=C-N-[#1] 0.091 43 SUB509 S=C-N-C 0.091 6 SUB818 BrC1CC(Br)CCC1 0.088 33 SUB293 C-P 0.085 18 SUB429 C(#C)(-H) 0.083 8 SUB829 OC1C(Br)CCCC1 0.083 8 SUB766 Oc1c(Br)cccc1 0.076 27 SUB555 Br-C-C-C 0.076 27 SUB510 Br-C:C-C 0.076 27 SUB676 Br-C-C-C:C 0.076 27 SUB331 C(~Br)(:C) 0.076 27 SUB671 Br-C:C:C-C 0.075 80 SUB348 C(~C)(~H)(~O)(~O) 0.075 27 SUB418 C#C 0.075 27 SUB428 C(#C)(-C) 0.073 269 SUB581 O=C-C-C-N 0.07 26 SUB329 C(~Br)(~C)(~C) 0.069 10 SUB740 Cc1cc(Br)ccc1 0.069 10 SUB803 CC1CC(Br)CCC1 0.067 89 SUB368 C(~H)(~O)(~O) 0.064 21 SUB461 C-C-C#C 0.064 181 SUB386 C(:C)(:C)(:C) 0.063 340 SUB664 O-C-C-O-[#1] 0.062 15 SUB772 Nc1c(Cl)cccc1 0.062 296 SUB578 C:C-N-C:C 0.062 15 SUB835 NC1C(Cl)CCCC1 0.06 359 SUB494 O=C-C:C 0.06 1041 SUB186 >= 2 any ring size 6 0.058 192 SUB538 O=C-C-O 0.058 192 SUB463 O-C-C=O 0.058 384 SUB673 O=C-C=C-[#1] 0.057 449 SUB639 O-C-C-C-N 0.056 411 SUB598 O=C-C-C:C 0.056 214 SUB200 >= 4 any ring size 6 0.055 49 SUB472 S:C:C:C 0.055 24 SUB475 S:C:C:N 0.055 70 SUB32 >= 2 P 0.054 566 SUB193 >= 3 any ring size 6 0.054 324 SUB624 O=C-C:C-C 0.054 8 SUB535 S-C:C-O 0.054 8 SUB763 Oc1c(S)cccc1 0.054 398 SUB260 >= 3 aromatic rings 0.053 70 SUB481 C:S:C-C 0.051 622 SUB503 N-C=C-[#1] 0.051 688 SUB187 >= 2 saturated or aromatic carbon-only ring size 6 0.05 49 SUB514 S:C:C-[#1] 0.049 30 SUB328 C(~Br)(~C) 0.049 9 SUB826 OC1C(S)CCCC1 0.049 127 SUB662 O-C-O-C-C 0.049 127 SUB564 O-C-O-C 0.048 31 SUB298 C-Br 0.048 369 SUB668 C=C-C-O-[#1] 0.048 249 SUB702 O-C-C-C-C-C(O)-C 0.048 11 SUB45 >= 2 Br 0.047 86 SUB422 C=S 0.045 309 SUB798 CC1CC(C)CCC1 0.045 20 SUB26 >= 4 F 0.044 196 SUB250 >= 1 saturated or aromatic carbon-only ring size 10 0.044 149 SUB801 CC1CC(N)CCC1 0.044 1309 SUB593 N-C-C-C-C 0.044 29 SUB610 Cl-C-C-N-C 0.044 230 SUB373 C(~H)(:C)(:N) 0.043 575 SUB547 N-C:C-[#1] 0.043 168 SUB189 >= 2 saturated or aromatic heteroatom-containing ring size 6 0.043 940 SUB608 N-C-C-C:C 0.043 783 SUB634 N-C-C:C-C 0.042 37 SUB771 Nc1c(N)cccc1 0.042 37 SUB834 NC1C(N)CCCC1 0.042 202 SUB194 >= 3 saturated or aromatic carbon-only ring size 6 0.042 41 SUB560 O-C-N-[#1] 0.041 403 SUB540 N=C-C-[#1] 0.041 434 SUB249 >= 1 any ring size 10 0.041 3 SUB787 OC1CCC(Br)CC1 0.041 3 SUB724 Oc1ccc(Br)cc1 0.04 261 SUB777 CC1CCC(C)CC1 0.04 22 SUB758 Cc1c(S)cccc1 0.039 243 SUB759 Cc1c(N)cccc1 0.039 1 SUB124 >= 2 saturated or aromatic carbon-only ring size 3 0.038 148 SUB735 Cc1cc(C)ccc1 0.038 30 SUB474 S-C:N:C 0.038 24 SUB821 CC1C(S)CCCC1 0.038 110 SUB738 Cc1cc(N)ccc1 0.037 329 SUB577 N=C-C:C-[#1] 0.037 206 SUB413 S(~C)(~C) 0.037 768 SUB629 C-N-C-C:C 0.037 241 SUB436 C(-C)(-H)(=N) 0.036 222 SUB384 C(~S)(:C) 0.036 544 SUB554 O=C-C=C 0.036 245 SUB22 >= 8 O 0.036 943 SUB465 N-C-C=C 0.036 279 SUB822 CC1C(N)CCCC1 # positive weight on protein domain 0.399 3 PF00102 Protein-tyrosine phosphatase 0.144 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.138 1 PF00576 HIUase/Transthyretin family 0.121 1 PF02161 Progesterone receptor 0.116 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.115 3 PF01593 Flavin containing amine oxidoreductase 0.107 1 PF03957 Jun-like transcription factor 0.106 1 PF02984 Cyclin, C-terminal domain 0.106 1 PF12126 Protein of unknown function (DUF3583), 0.106 1 PF07970 Endoplasmic reticulum vesicle transporter 0.106 1 PF00134 Cyclin, N-terminal domain 0.101 1 PF00489 Interleukin-6/G-CSF/MGF family 0.096 4 PF03098 Animal haem peroxidase 0.095 3 PF00128 Alpha amylase, catalytic domain 0.093 2 PF00170 bZIP transcription factor 0.085 1 PF02159 Oestrogen receptor 0.084 18 PF00017 SH2 domain 0.077 27 PF00089 Trypsin 0.074 11 PF00018 SH3 domain 0.074 1 PF12179 I-kappa-kinase-beta NEMO binding domain 0.072 1 PF00644 Poly(ADP-ribose), polymerase catalytic domain 0.072 1 PF02877 Poly(ADP-ribose), polymerase, regulatory domain 0.072 1 PF00533 BRCA1 C Terminus (BRCT), domain 0.072 1 PF05406 WGR domain 0.072 1 PF08063 PADR1 (NUC008), domain 0.071 6 PF00051 Kringle domain 0.07 2 PF00645 Poly(ADP-ribose), polymerase and DNA-Ligase Zn-finger region 0.067 9 PF00497 Bacterial extracellular solute-binding proteins, family 3 0.06 1 PF00786 P21-Rho-binding domain 0.06 1 PF02205 WH2 motif 0.06 1 PF00568 WH1 domain 0.058 1 PF00303 Thymidylate synthase 0.057 43 PF00069 Protein kinase domain 0.054 1 PF06387 D1 dopamine receptor-interacting protein (calcyon), 0.052 1 PF08491 Squalene epoxidase 0.052 2 PF08919 F-actin binding 0.05 3 PF00227 Proteasome subunit 0.048 2 PF03414 Glycosyltransferase family 6 0.045 1 PF00348 Polyprenyl synthetase 0.045 1 PF03002 Somatostatin/Cortistatin family 0.045 3 PF10565 N-methyl D-aspartate receptor 2B3 C-terminus 0.044 18 PF00060 Ligand-gated ion channel 0.044 1 PF02267 ADP-ribosyl cyclase 0.039 13 PF00169 PH domain 0.039 4 PF01467 Cytidylyltransferase 0.038 6 PF00433 Protein kinase C terminal domain 0.038 2 PF01068 ATP dependent DNA ligase domain 0.038 1 PF01268 Formate--tetrahydrofolate ligase 0.038 2 PF04679 ATP dependent DNA ligase C terminal region 0.037 3 PF00167 Fibroblast growth factor 0.036 4 PF00194 Eukaryotic-type carbonic anhydrase 0.036 4 PF00551 Formyl transferase 0.035 3 PF00088 Trefoil (P-type), domain 0.035 6 PF00858 Amiloride-sensitive sodium channel 0.035 3 PF01055 Glycosyl hydrolases family 31 0.034 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.034 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.031 1 PF06327 Domain of Unknown Function (DUF1053), 0.031 2 PF02843 Phosphoribosylglycinamide synthetase, C domain 0.031 1 PF01404 Ephrin receptor ligand binding domain 0.031 2 PF02844 Phosphoribosylglycinamide synthetase, N domain 0.031 2 PF02544 3-oxo-5-alpha-steroid 4-dehydrogenase 0.031 2 PF01071 Phosphoribosylglycinamide synthetase, ATP-grasp (A), domain 0.031 1 PF00536 SAM domain (Sterile alpha motif), 0.03 6 PF00041 Fibronectin type III domain 0.03 1 PF00328 Histidine acid phosphatase 0.029 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.029 2 PF02728 Copper amine oxidase, N3 domain 0.029 2 PF01179 Copper amine oxidase, enzyme domain 0.029 31 PF01094 Receptor family ligand binding region 0.029 2 PF02727 Copper amine oxidase, N2 domain 0.029 2 PF01180 Dihydroorotate dehydrogenase 0.028 6 PF00248 Aldo/keto reductase family 0.027 2 PF00613 Phosphoinositide 3-kinase family, accessory domain (PIK domain), 0.027 3 PF02769 AIR synthase related protein, C-terminal domain 0.027 2 PF00794 PI3-kinase family, ras-binding domain 0.027 3 PF00586 AIR synthase related protein, N-terminal domain 0.027 2 PF00792 Phosphoinositide 3-kinase C2 0.026 3 PF00459 Inositol monophosphatase family 0.025 1 PF02173 pKID domain 0.025 3 PF01370 NAD dependent epimerase/dehydratase family 0.024 2 PF01571 Aminomethyltransferase folate-binding domain 0.024 3 PF02219 Methylenetetrahydrofolate reductase 0.024 2 PF08669 Glycine cleavage T-protein C-terminal barrel domain 0.023 2 PF03024 Folate receptor family 0.023 1 PF00143 Interferon alpha/beta domain 0.023 1 PF01833 IPT/TIG domain 0.023 1 PF01437 Plexin repeat 0.023 1 PF01403 Sema domain 0.022 14 PF00153 Mitochondrial carrier protein 0.022 1 PF02155 Glucocorticoid receptor 0.022 3 PF01842 ACT domain 0.022 4 PF00042 Globin 0.022 2 PF02864 STAT protein, DNA binding domain 0.022 2 PF01017 STAT protein, all-alpha domain 0.022 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.022 2 PF02865 STAT protein, protein interaction domain 0.021 1 PF01161 Phosphatidylethanolamine-binding protein 0.021 5 PF07654 Immunoglobulin C1-set domain 0.021 13 PF03171 2OG-Fe(II), oxygenase superfamily # high scoring drugs 23.034 1 11852 2,3,4,5,6-pentabromophenol 19.73 11 518740 2,4,5-trioxa-1,3-diarsabicyclo[1.1.1]pentane 17.399 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 14.287 1 448661 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-(4-sulfamoylphenyl)benzofuran-6-sulfonamide 13.444 1 448660 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N,N-dimethyl-benzofuran-6-sulfonamide 12.966 1 1483 2,4,6-tribromophenol 12.449 1 5287509 2-[3,5-dibromo-4-[4-hydroxy-3-[hydroxy-(phenethylamino)methyl]phenoxy]phenyl]ethane-1,1-diol 10.928 1 448668 (2S)-1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol 10.088 1 2441 7-bromo-5-(2-pyridyl)-1,3-dihydro-1,4-benzodiazepin-2-one 10.061 1 448535 5-bromo-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluoro-2-(2-fluoro-4-iodo-anilino)benzamide 9.569 3 2435 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine 8.55 1 448025 [[4-[(E,2R)-2-(1,3-benzothiazol-2-yl)-2-(benzotriazol-1-yl)-5-phenyl-pent-4-enyl]phenyl]-difluoro-methyl]phosphonic acid 8.494 5 31101 mocriptine 8.131 1 5327131 5-(3-bromophenyl)-N-(4-pyridylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine 7.876 2 60726 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid 7.866 1 54477 3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxy-benzamide 7.634 1 41987 3-(4-bromophenyl)-N,N-dimethyl-3-(3-pyridyl)prop-2-en-1-amine 7.582 1 34040 ergoline 7.341 2 5070 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine 7.314 1 6834 3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine 7.314 1 16960 (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine 7.306 3 2431 (2-bromophenyl)methyl-ethyl-dimethyl-ammonium 7.261 1 5724 2-[3-[(4-bromo-2-fluoro-phenyl)methyl]-7-chloro-2,4-dioxo-quinazolin-1-yl]acetic acid 6.968 8 3062316 N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide 6.249 3 5452 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine 6.132 1 104758 (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid 5.952 1 5281106 (3E)-3-[hydroxy-[(5-methylthiazol-2-yl)amino]methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 5.888 9 5440 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine 5.819 1 4078 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfinyl-phenothiazine 5.791 1 1521 2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid 5.79 1 4369414 [2-bromo-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate 5.731 3 10180 1-(2-diethylaminoethylamino)-4-methyl-thioxanthen-9-one 5.725 1 444766 2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid 5.556 1 3295 6-ethoxy-1,3-benzothiazole-2-sulfonamide 5.348 1 448024 [[4-[2-(benzotriazol-1-yl)-2-(3,4-difluorophenyl)-3-[4-[difluoro(phosphono)methyl]phenyl]propyl]phenyl]-difluoro-methyl]phosphonic acid 5.317 1 447725 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(4-piperidyl)-3,4-dihydroquinolin-2-one 5.24 1 448577 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 5.204 1 657038 3-(4-chlorophenyl)quinoxaline-5-carboxamide 5.186 0 5288366 (2S)-2-amino-5-[[(1R)-1-[[(4-bromo-N-hydroxy-anilino)-hydroxy-methyl]sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 5.141 1 446871 (7S)-7-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxymethyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid 5.083 1 447958 4-(2,4-dimethylthiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine 5.065 3 59868 (6R)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine 5.018 2 5035 [6-hydroxy-2-(4-hydroxyphenyl)benzothiophen-3-yl]-[4-[2-(1-piperidyl)ethoxy]phenyl]methanone 5.012 3 93860 [(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid 4.984 2 3372 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol 4.983 4 5566 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine 4.92 1 448942 (3R)-3-phenyl-3-[[4-[4-(4-pyridyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid 4.91 2 449209 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 4.889 1 444765 2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid 4.852 1 1628 3-(oxaloamino)naphthalene-2-carboxylic acid 4.784 4 5568 N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine 4.77 1 1649 3-bromo-7-nitro-2H-indazole 4.756 3 4037 2-(2,6-dichloro-3-methyl-anilino)benzoic acid 4.746 1 447411 2-[1-naphthyl(oxalo)amino]benzoic acid 4.729 1 5326847 6-[(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-5-[(E)-styryl]-1H-tetrazol-2-ium-3-yl]phthalazine-1,4-dione 4.699 1 449207 (2S,3R)-2-[4-[2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 4.699 2 449205 (2S,3R)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 4.586 2 5360373 3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl]amino]propyl-dimethyl-sulfonium 4.563 3 18104 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one 4.531 1 4630909 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one 4.504 5 5381 ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyridine-3-carboxylate 4.447 1 8515 azolanthrone 4.446 0 10531 ydroergotamine 4.412 1 447736 6-carbamimidoyl-N-[(1S)-1-isopropyl-1,2,3,4-tetrahydroisoquinolin-7-yl]naphthalene-2-carboxamide 4.401 1 447731 6-carbamimidoyl-N-[(4R)-4-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide 4.4 1 5289310 (1S)-N-prop-2-ynylindan-1-amine 4.4 2 3052776 (1R)-N-prop-2-ynylindan-1-amine 4.39 1 447735 6-carbamimidoyl-N-(1-isopropyl-3,4-dihydroisoquinolin-7-yl)naphthalene-2-carboxamide 4.38 1 447392 2-[[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-1-naphthyl]-oxalo-amino]benzoic acid 4.346 2 936 pyridine-3-carboxamide 4.338 1 447956 4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-amine 4.271 1 447732 6-carbamimidoyl-N-phenyl-naphthalene-2-carboxamide 4.244 2 47811 golide 4.237 1 657077 [4-[3-(aminomethyl)phenyl]-1-piperidyl]-(5-phenethyl-3-pyridyl)methanone 4.209 1 447733 N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-naphthalene-2-carboxamide 4.208 12 4940 1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one 4.208 1 26035 1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]ethanone 4.172 1 4066 10-(quinuclidin-3-ylmethyl)phenothiazine 4.147 2 5310966 enicline 4.12 1 172469 1-amino-4-[4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid 4.103 5 8223 otamin 4.099 1 2444 2-[(4-bromophenyl)-phenyl-methoxy]-N,N-dimethyl-ethanamine 4.095 1 447960 4-[[4-[4-methyl-2-(methylamino)thiazol-5-yl]pyrimidin-2-yl]amino]phenol 4.094 12 4926 N,N-dimethyl-3-phenothiazin-10-yl-propan-1-amine 4.081 1 5402 N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine 4.078 2 5312154 (3Z)-3-[hydroxy-(2-pyridylamino)methylene]-2-methyl-1,1-dioxo-thieno[2,3-e]thiazin-4-one 4.042 2 3371 2-[3-(trifluoromethyl)anilino]benzoic acid 4.018 2 441185 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-3-yl]ethanone 3.996 1 14677 10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine 3.993 1 448605 N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide 3.982 4 5002 2-[2-(4-benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol 3.966 1 5574 N,N,2-trimethyl-3-phenothiazin-10-yl-propan-1-amine 3.954 1 5289295 (1R)-N-methyl-N-prop-2-ynyl-indan-1-amine 3.953 1 27934 3-[2-(4-pyridyl)ethyl]-1H-indole 3.937 1 592735 oloid mesylate 3.878 2 3290 N,N-diethyl-1-phenothiazin-10-yl-propan-2-amine 3.878 8 4927 N,N-dimethyl-1-phenothiazin-10-yl-propan-2-amine 3.855 1 446662 [[7-[difluoro(phosphono)methyl]-2-naphthyl]-difluoro-methyl]phosphonic acid 3.83 1 5289247 (5Z)-5-(quinoxalin-6-ylmethylene)thiazolidine-2,4-dione 3.81 1 3035817 pound K-252a # high scoring proteins 15.647 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 10.151 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 9.526 1 PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) (Protein-tyrosine phosphatase 2C) (PTP-2C) (Protein-tyrosine phosphatase 1D) (PTP-1D) (SH-PTP3) (SH-PTP2) (SHP-2) (Shp2) 8.766 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 8.069 1 CCND1_HUMAN G1/S-specific cyclin-D1 (PRAD1 oncogene) (B-cell lymphoma 1 protein) (BCL-1) (BCL-1 oncogene) 6.847 1 WASP_HUMAN Wiskott-Aldrich syndrome protein (WASp) 6.581 3 JUN_HUMAN Transcription factor AP-1 (Activator protein 1) (AP1) (Proto-oncogene c-Jun) (V-jun avian sarcoma virus 17 oncogene homolog) (p39) 5.249 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 5.226 5 AMYS_HUMAN nil 5.226 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 4.493 1 Q96S41_HUMAN nil 4.351 3 PUR2_HUMAN Trifunctional purine biosynthetic protein adenosine-3 [Includes: Phosphoribosylamine--glycine ligase (EC 6.3.4.13) (Glycinamide ribonucleotide synthetase) (GARS) (Phosphoribosylglycinamide synthetase), Phosphoribosylformylglycinamidine cyclo-ligase (EC 6.3.3.1) (Phosphoribosyl-aminoimidazole synthetase) (AIR synthase) (AIRS), Phosphoribosylglycinamide formyltransferase (EC 2.1.2.2) (5'-phosphoribosylglycinamide transformylase) (GAR transformylase) (GART)] 4.351 1 O14659_HUMAN nil 4.046 1 ERGI2_HUMAN Endoplasmic reticulum-Golgi intermediate compartment protein 2 3.937 1 DNL3_HUMAN nil 3.869 3 IL6_HUMAN Interleukin-6 (IL-6) (B-cell stimulatory factor 2) (BSF-2) (Interferon beta-2) (IFN-beta-2) (Hybridoma growth factor) (CTL differentiation factor) (CDF) 3.845 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 3.49 3 CREB1_HUMAN Cyclic AMP-responsive element-binding protein 1 (cAMP-responsive element-binding protein 1) (CREB-1) 3.307 6 C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (C1-THF synthase) [Includes: Methylenetetrahydrofolate dehydrogenase (EC 1.5.1.5), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9), Formyltetrahydrofolate synthetase (EC 6.3.4.3)] 3.156 2 IKKB_HUMAN Inhibitor of nuclear factor kappa-B kinase subunit beta (I-kappa-B-kinase beta) (IkBKB) (IKK-beta) (IKK-B) (EC 2.7.11.10) (I-kappa-B kinase 2) (IKK2) (Nuclear factor NF-kappa-B inhibitor kinase beta) (NFKBIKB) 3.026 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 3.026 2 ABL2_HUMAN Tyrosine-protein kinase ABL2 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 2) (Abelson-related gene protein) (Tyrosine-protein kinase ARG) 2.837 2 EPHA2_HUMAN Ephrin type-A receptor 2 (EC 2.7.10.1) (Tyrosine-protein kinase receptor ECK) (Epithelial cell kinase) 2.642 2 PK3CG_HUMAN Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (PtdIns-3-kinase subunit gamma) (PI3-kinase subunit gamma) (PI3K-gamma) (EC 2.7.1.153) (Phosphatidylinositol-4,5-bisphosphate 3-kinase 110 kDa catalytic subunit gamma) (PtdIns-3-kinase subunit p110-gamma) (p120-PI3K) 2.605 1 MET_HUMAN Hepatocyte growth factor receptor (HGF receptor) (EC 2.7.10.1) (Scatter factor receptor) (SF receptor) (HGF/SF receptor) (Tyrosine-protein kinase Met) (Proto-oncogene c-Met) 2.602 1 BTK_HUMAN Tyrosine-protein kinase BTK (EC 2.7.10.2) (Bruton tyrosine kinase) (Agammaglobulinaemia tyrosine kinase) (ATK) (B-cell progenitor kinase) (BPK) 2.602 1 ITK_HUMAN Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) (T-cell-specific kinase) (Tyrosine-protein kinase Lyk) (Kinase EMT) 2.564 1 STAT1_HUMAN Signal transducer and activator of transcription 1-alpha/beta (Transcription factor ISGF-3 components p91/p84) 2.564 1 STA5B_HUMAN Signal transducer and activator of transcription 5B 2.552 6 AOFA_HUMAN Amine oxidase [flavin-containing] A (EC 1.4.3.4) (Monoamine oxidase type A) (MAO-A) 2.552 1 SMOX_HUMAN Spermine oxidase (EC 1.5.3.16) (Polyamine oxidase 1) (PAO-1) (PAOh1) 2.552 16 AOFB_HUMAN Amine oxidase [flavin-containing] B (EC 1.4.3.4) (Monoamine oxidase type B) (MAO-B) 2.497 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 2.472 4 NMDE3_HUMAN Glutamate [NMDA] receptor subunit epsilon-3 (N-methyl D-aspartate receptor subtype 2C) (NMDAR2C) (NR2C) 2.472 6 NMDE1_HUMAN Glutamate [NMDA] receptor subunit epsilon-1 (N-methyl D-aspartate receptor subtype 2A) (NMDAR2A) (NR2A) (hNR2A) 2.472 6 NMDE2_HUMAN Glutamate [NMDA] receptor subunit epsilon-2 (N-methyl D-aspartate receptor subtype 2B) (NMDAR2B) (NR2B) (N-methyl-D-aspartate receptor subunit 3) (hNR3) (NR3) 2.464 1 XDH_HUMAN Xanthine dehydrogenase/oxidase [Includes: Xanthine dehydrogenase (XD) (EC 1.17.1.4), Xanthine oxidase (XO) (EC 1.17.3.2) (Xanthine oxidoreductase)] 2.409 1 P3C2A_HUMAN Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha (PtdIns-3-kinase C2 subunit alpha) (PI3K-C2-alpha) (EC 2.7.1.154) (Phosphoinositide 3-kinase-C2-alpha) 2.323 3 AOC3_HUMAN Membrane primary amine oxidase (EC 1.4.3.21) (Copper amine oxidase) (Semicarbazide-sensitive amine oxidase) (SSAO) (Vascular adhesion protein 1) (VAP-1) (HPAO) 2.323 2 ABP1_HUMAN Amiloride-sensitive amine oxidase [copper-containing] (Diamine oxidase) (DAO) (EC 1.4.3.22) (Amiloride-binding protein) (ABP) (Histaminase) (Kidney amine oxidase) (KAO) 2.235 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) 2.166 4 NMDZ1_HUMAN Glutamate [NMDA] receptor subunit zeta-1 (N-methyl-D-aspartate receptor subunit NR1) (NMD-R1) 2.111 1 SLC31_HUMAN Neutral and basic amino acid transport protein rBAT (NBAT) (B(0,+)-type amino acid transport protein) (D2h) 2.104 1 ROCK1_HUMAN Rho-associated protein kinase 1 (EC 2.7.11.1) (Rho-associated, coiled-coil-containing protein kinase 1) (p160 ROCK-1) (p160ROCK) (Renal carcinoma antigen NY-REN-35) 2.079 4 D1IP_HUMAN nil 2.054 1 DNL1_HUMAN nil 2.015 3 ERG1_HUMAN Squalene monooxygenase (EC 1.14.99.7) (Squalene epoxidase) (SE) 1.994 3 TPA_HUMAN Tissue-type plasminogen activator (t-plasminogen activator) (t-PA) (tPA) (EC 3.4.21.68) (Alteplase) (Reteplase) [Cleaved into: Tissue-type plasminogen activator chain A, Tissue-type plasminogen activator chain B] 1.94 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 1.858 2 MTDC_HUMAN Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial [Includes: NAD-dependent methylenetetrahydrofolate dehydrogenase (EC 1.5.1.15), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9)] 1.852 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 1.852 4 PLMN_HUMAN Plasminogen (EC 3.4.21.7) [Cleaved into: Plasmin heavy chain A, Activation peptide, Angiostatin, Plasmin heavy chain A, short form, Plasmin light chain B] 1.846 42 PGH2_HUMAN Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (Prostaglandin-endoperoxide synthase 2) (Prostaglandin H2 synthase 2) (PGH synthase 2) (PGHS-2) (PHS II) 1.846 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 1.846 35 PGH1_HUMAN Prostaglandin G/H synthase 1 (EC 1.14.99.1) (Cyclooxygenase-1) (COX-1) (Prostaglandin-endoperoxide synthase 1) (Prostaglandin H2 synthase 1) (PGH synthase 1) (PGHS-1) (PHS 1) 1.748 6 FPPS_HUMAN Farnesyl pyrophosphate synthase (FPP synthase) (FPS) (Farnesyl diphosphate synthase) [Includes: Dimethylallyltranstransferase (EC 2.5.1.1), Geranyltranstransferase (EC 2.5.1.10)] 1.74 2 SMS_HUMAN Somatostatin (Growth hormone release-inhibiting factor) [Cleaved into: Somatostatin-28, Somatostatin-14] 1.708 5 BST1_HUMAN ADP-ribosyl cyclase 2 (EC 3.2.2.5) (Cyclic ADP-ribose hydrolase 2) (cADPr hydrolase 2) (Bone marrow stromal antigen 1) (BST-1) (CD antigen CD157) 1.696 15 UROK_HUMAN Urokinase-type plasminogen activator (U-plasminogen activator) (uPA) (EC 3.4.21.73) [Cleaved into: Urokinase-type plasminogen activator long chain A, Urokinase-type plasminogen activator short chain A, Urokinase-type plasminogen activator chain B] 1.696 1 APOA_HUMAN Apolipoprotein(a) (Apo(a)) (Lp(a)) (EC 3.4.21.-) 1.635 1 CSK_HUMAN Tyrosine-protein kinase CSK (EC 2.7.10.2) (C-Src kinase) (Protein-tyrosine kinase CYL) 1.635 3 HCK_HUMAN Tyrosine-protein kinase HCK (EC 2.7.10.2) (Hemopoietic cell kinase) (p59-HCK/p60-HCK) 1.635 1 FYN_HUMAN Tyrosine-protein kinase Fyn (EC 2.7.10.2) (Proto-oncogene c-Fyn) (p59-Fyn) (Proto-oncogene Syn) (SLK) 1.635 1 YES_HUMAN Proto-oncogene tyrosine-protein kinase Yes (EC 2.7.10.2) (Proto-oncogene c-Yes) (p61-Yes) 1.635 6 SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (EC 2.7.10.2) (Proto-oncogene c-Src) (pp60c-src) (p60-Src) 1.635 7 LCK_HUMAN Tyrosine-protein kinase Lck (EC 2.7.10.2) (Proto-oncogene Lck) (Lymphocyte cell-specific protein-tyrosine kinase) (p56-LCK) (LSK) (T cell-specific protein-tyrosine kinase) 1.556 1 NADC_HUMAN Nicotinate-nucleotide pyrophosphorylase [carboxylating] (EC 2.4.2.19) (Quinolinate phosphoribosyltransferase [decarboxylating]) (QAPRTase) (QPRTase) 1.552 3 MGA_HUMAN Maltase-glucoamylase, intestinal [Includes: Maltase (EC 3.2.1.20) (Alpha-glucosidase), Glucoamylase (EC 3.2.1.3) (Glucan 1,4-alpha-glucosidase)] 1.552 1 SUIS_HUMAN Sucrase-isomaltase, intestinal [Cleaved into: Sucrase (EC 3.2.1.48), Isomaltase (EC 3.2.1.10)] 1.552 1 LYAG_HUMAN Lysosomal alpha-glucosidase (EC 3.2.1.20) (Acid maltase) (Aglucosidase alfa) [Cleaved into: 76 kDa lysosomal alpha-glucosidase, 70 kDa lysosomal alpha-glucosidase] 1.551 1 ADA33_HUMAN Disintegrin and metalloproteinase domain-containing protein 33 (ADAM 33) (EC 3.4.24.-) 1.474 4 NMDE4_HUMAN Glutamate [NMDA] receptor subunit epsilon-4 (N-methyl D-aspartate receptor subtype 2D) (NMDAR2D) (NR2D) (EB11) 1.474 1 GRID2_HUMAN Glutamate receptor delta-2 subunit (GluR delta-2 subunit) 1.474 1 GRID1_HUMAN Glutamate receptor delta-1 subunit (GluR delta-1 subunit) 1.349 3 AKT1_HUMAN RAC-alpha serine/threonine-protein kinase (EC 2.7.11.1) (RAC-PK-alpha) (Protein kinase B) (PKB) (Proto-oncogene c-Akt) 1.347 1 ST14_HUMAN Suppressor of tumorigenicity 14 protein (EC 3.4.21.109) (Serine protease 14) (Matriptase) (Membrane-type serine protease 1) (MT-SP1) (Prostamin) (Serine protease TADG-15) (Tumor-associated differentially-expressed gene 15 protein) 1.336 1 FTHFD_HUMAN 10-formyltetrahydrofolate dehydrogenase (10-FTHFDH) (EC 1.5.1.6) (Aldehyde dehydrogenase family 1 member L1) 1.312 1 Q9NY01_HUMAN nil 1.312 10 BGAT_HUMAN Histo-blood group ABO system transferase (NAGAT) (Glycoprotein-fucosylgalactoside alpha-N-acetylgalactosaminyltransferase) (EC 2.4.1.40) (Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase) (Histo-blood group A transferase) (A transferase) (Glycoprotein-fucosylgalactoside alpha-galactosyltransferase) (EC 2.4.1.37) (Fucosylglycoprotein 3-alpha-galactosyltransferase) (Histo-blood group B transferase) (B transferase) [Cleaved into: Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase soluble form] 1.289 3 GCST_HUMAN Aminomethyltransferase, mitochondrial (EC 2.1.2.10) (Glycine cleavage system T protein) (GCVT) 1.289 1 Q96IG6_HUMAN Aminomethyltransferase (EC 2.1.2.10) (Fragment) 1.284 1 MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (EC 6.3.2.-) (p53-binding protein Mdm2) (Oncoprotein Mdm2) (Double minute 2 protein) (Hdm2) 1.272 4 NMD3B_HUMAN Glutamate [NMDA] receptor subunit 3B (N-methyl-D-aspartate receptor subtype 3B) (NMDAR3B) (NR3B) 1.272 17 NMD3A_HUMAN Glutamate [NMDA] receptor subunit 3A (N-methyl-D-aspartate receptor subtype 3A) (NMDAR3A) (NR3A) (NMDAR-L) 1.226 1 FMT_HUMAN Methionyl-tRNA formyltransferase, mitochondrial (MtFMT) (EC 2.1.2.9) 1.217 1 BCAR1_HUMAN Breast cancer anti-estrogen resistance protein 1 (CRK-associated substrate) (p130cas) (Cas scaffolding protein family member 1) 1.198 2 PUR4_HUMAN Phosphoribosylformylglycinamidine synthase (FGAM synthase) (FGAMS) (EC 6.3.5.3) (Formylglycinamide ribotide amidotransferase) (FGARAT) (Formylglycinamide ribotide synthetase) 1.192 1 DAPP1_HUMAN Dual adapter for phosphotyrosine and 3-phosphotyrosine and 3-phosphoinositide (hDAPP1) (B-cell adapter molecule of 32 kDa) (B lymphocyte adapter protein Bam32) 1.171 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 1.169 4 PPAP_HUMAN Prostatic acid phosphatase (EC 3.1.3.2) 1.169 1 BGLR_HUMAN Beta-glucuronidase (EC 3.2.1.31) (Beta-G1) 1.16 1 JAD1D_HUMAN nil 1.124 1 PSB1_HUMAN Proteasome subunit beta type-1 (EC 3.4.25.1) (Proteasome component C5) (Macropain subunit C5) (Multicatalytic endopeptidase complex subunit C5) (Proteasome gamma chain) 1.124 1 PSB5_HUMAN Proteasome subunit beta type-5 (EC 3.4.25.1) (Proteasome epsilon chain) (Macropain epsilon chain) (Multicatalytic endopeptidase complex epsilon chain) (Proteasome subunit X) (Proteasome chain 6) (Proteasome subunit MB1) 1.124 1 PSB2_HUMAN Proteasome subunit beta type-2 (EC 3.4.25.1) (Proteasome component C7-I) (Macropain subunit C7-I) (Multicatalytic endopeptidase complex subunit C7-I) 1.113 1 TSP1_HUMAN Thrombospondin-1 1.02 3 NNTM_HUMAN NAD(P) transhydrogenase, mitochondrial (EC 1.6.1.2) (Nicotinamide nucleotide transhydrogenase) (Pyridine nucleotide transhydrogenase) 0.979 2 ADCY7_HUMAN Adenylate cyclase type 7 (EC 4.6.1.1) (Adenylate cyclase type VII) (ATP pyrophosphate-lyase 7) (Adenylyl cyclase 7) 0.961 1 FSHR_HUMAN Follicle-stimulating hormone receptor (FSH-R) (Follitropin receptor) 0.941 1 KS6A5_HUMAN Ribosomal protein S6 kinase alpha-5 (S6K-alpha-5) (EC 2.7.11.1) (Nuclear mitogen- and stress-activated protein kinase 1) (90 kDa ribosomal protein S6 kinase 5) (RSK-like protein kinase) (RSKL) #### component 22: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.162 1 SUB42 >= 1 K 0.112 20 SUB623 O=C-O-C:C 0.108 607 SUB453 C(-O)(=O) 0.098 53 SUB722 Oc1ccc(N)cc1 0.096 574 SUB441 C(-C)(-O)(=O) 0.094 6 SUB479 S-C=N-[#1] 0.094 1727 SUB2 >= 8 H 0.093 61 SUB785 OC1CCC(N)CC1 0.087 693 SUB381 C(~O)(~O) 0.086 1 SUB317 F-P 0.086 13 SUB832 SC1C(Cl)CCCC1 0.086 13 SUB769 Sc1c(Cl)cccc1 0.082 1450 SUB20 >= 2 O 0.08 622 SUB503 N-C=C-[#1] 0.074 401 SUB683 O-C-C-C-C-N 0.072 152 SUB251 >= 1 saturated or aromatic nitrogen-containing ring size 10 0.071 1185 SUB638 O-C-C-C-C 0.07 1575 SUB353 C(~C)(~O) 0.07 1605 SUB287 C-O 0.07 1223 SUB421 C=O 0.069 1819 SUB345 C(~C)(~H) 0.065 1680 SUB19 >= 1 O 0.064 96 SUB695 O=C-C-C-C-C=O 0.064 182 SUB252 >= 1 saturated or aromatic heteroatom-containing ring size 10 0.064 54 SUB718 Cc1ccc(Cl)cc1 0.062 575 SUB547 N-C:C-[#1] 0.062 635 SUB666 N-C:C-C-C 0.061 1 SUB232 >= 1 unsaturated non-aromatic carbon-only ring size 8 0.061 206 SUB674 O=C-C=C-N 0.059 265 SUB696 O=C-C-C-C-C-N 0.059 610 SUB601 N-C:C:C-C 0.056 1156 SUB444 C(-C)(=O) 0.056 194 SUB736 Cc1cc(O)ccc1 0.055 15 SUB772 Nc1c(Cl)cccc1 0.055 15 SUB835 NC1C(Cl)CCCC1 0.055 9 SUB747 Sc1cc(N)ccc1 0.055 1109 SUB681 O-C-C-C-C-C 0.054 27 SUB800 CC1CC(S)CCC1 0.054 25 SUB737 Cc1cc(S)ccc1 0.053 10 SUB469 O=S-C-N 0.052 541 SUB378 C(~N)(:C)(:C) 0.052 10 SUB810 SC1CC(N)CCC1 0.051 783 SUB634 N-C-C:C-C 0.051 1219 SUB375 C(~H)(~H)(~H) 0.05 817 SUB450 C(-N)(=C) 0.049 296 SUB578 C:C-N-C:C 0.048 1793 SUB11 >= 4 C 0.048 47 SUB743 Oc1cc(N)ccc1 0.048 21 SUB461 C-C-C#C 0.048 53 SUB806 OC1CC(N)CCC1 0.048 59 SUB781 CC1CCC(Cl)CC1 0.047 8 SUB763 Oc1c(S)cccc1 0.047 8 SUB535 S-C:C-O 0.046 329 SUB577 N=C-C:C-[#1] 0.046 9 SUB826 OC1C(S)CCCC1 0.045 129 SUB708 O=C-C-C-C-C(N)-C 0.045 417 SUB667 C=C-C-O-C 0.045 417 SUB595 C-O-C-C=C 0.044 157 SUB599 Cl-C:C:C-C 0.044 67 SUB653 O-C:C:C-N 0.044 29 SUB610 Cl-C-C-N-C 0.044 1 SUB140 >= 2 saturated or aromatic heteroatom-containing ring size 4 0.044 159 SUB502 Cl-C:C-C 0.044 1 SUB137 >= 2 any ring size 4 0.044 386 SUB531 N:C-C:C 0.043 917 SUB580 O=C-C-C-C 0.043 162 SUB363 C(~Cl)(:C) 0.042 37 SUB760 Cc1c(Cl)cccc1 0.042 4 SUB246 >= 1 unsaturated non-aromatic carbon-only ring size 9 0.042 74 SUB631 O-C:C-O-C 0.041 2 SUB51 >= 1 Mg 0.04 376 SUB691 O-C-C-C-C-C-O 0.04 156 SUB504 Cl-C:C-[#1] 0.039 943 SUB465 N-C-C=C 0.039 110 SUB738 Cc1cc(N)ccc1 0.038 420 SUB543 O-C:C-[#1] 0.038 910 SUB618 C-C-C-O-[#1] 0.038 96 SUB545 O-C:C-O 0.037 1 SUB124 >= 2 saturated or aromatic carbon-only ring size 3 0.037 1009 SUB407 O(~C)(~H) 0.037 747 SUB699 O-C-C-C-C-C-C-C 0.037 212 SUB686 O=C-C-C-C-N 0.036 37 SUB789 SC1CCC(N)CC1 0.036 1375 SUB435 C(-C)(-H)(=C) 0.036 1024 SUB536 O=C-C-C 0.036 4 SUB584 Cl-C:C-O-C 0.036 37 SUB726 Sc1ccc(N)cc1 0.035 328 SUB590 C-C:C-O-C 0.035 402 SUB700 O-C-C-C-C-C(C)-C 0.035 181 SUB386 C(:C)(:C)(:C) 0.035 1 SUB197 >= 3 unsaturated non-aromatic carbon-only ring size 6 0.035 328 SUB627 C-O-C:C-C 0.034 37 SUB834 NC1C(N)CCCC1 0.034 37 SUB771 Nc1c(N)cccc1 0.034 740 SUB377 C(~N)(:C) 0.034 41 SUB560 O-C-N-[#1] 0.034 330 SUB566 C:C-O-C 0.034 340 SUB477 C-O-C=C 0.033 722 SUB438 C(-C)(-N)(=C) 0.033 768 SUB629 C-N-C-C:C # positive weight on protein domain 0.354 4 PF03098 Animal haem peroxidase 0.244 3 PF08403 Amino acid permease N-terminal 0.207 14 PF00324 Amino acid permease 0.158 2 PF08674 Acetylcholinesterase tetramerisation domain 0.148 1 PF00186 Dihydrofolate reductase 0.129 3 PF00135 Carboxylesterase 0.127 1 PF02161 Progesterone receptor 0.088 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.082 3 PF01401 Angiotensin-converting enzyme 0.07 2 PF00068 Phospholipase A2 0.067 2 PF03522 K-Cl Co-transporter type 1 (KCC1), 0.065 4 PF00689 Cation transporting ATPase, C-terminus 0.065 4 PF00690 Cation transporter/ATPase, N-terminus 0.064 4 PF00042 Globin 0.063 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.061 1 PF00303 Thymidylate synthase 0.061 8 PF06512 Sodium ion transport-associated 0.059 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.059 5 PF00122 E1-E2 ATPase 0.059 2 PF02254 TrkA-N domain 0.058 2 PF00305 Lipoxygenase 0.057 26 PF00105 Zinc finger, C4 type (two domains), 0.056 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.055 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.054 1 PF01268 Formate--tetrahydrofolate ligase 0.049 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.049 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.049 4 PF01477 PLAT/LH2 domain 0.048 2 PF01126 Heme oxygenase 0.048 2 PF11825 Protein of unknown function (DUF3345), 0.045 14 PF00061 Lipocalin / cytosolic fatty-acid binding protein family 0.044 4 PF00757 Furin-like cysteine rich region 0.044 4 PF01030 Receptor L domain 0.043 2 PF02729 Aspartate/ornithine carbamoyltransferase, carbamoyl-P binding domain 0.043 2 PF00185 Aspartate/ornithine carbamoyltransferase, Asp/Orn binding domain 0.042 2 PF08399 VWA N-terminal 0.042 2 PF02743 Cache domain 0.042 2 PF08473 Neuronal voltage-dependent calcium channel alpha 2acd 0.041 19 PF02798 Glutathione S-transferase, N-terminal domain 0.041 18 PF00043 Glutathione S-transferase, C-terminal domain 0.04 6 PF00248 Aldo/keto reductase family 0.039 29 PF00520 Ion transport protein 0.038 2 PF04960 Glutaminase 0.038 2 PF00989 PAS fold 0.037 1 PF00733 Asparagine synthase 0.036 1 PF02223 Thymidylate kinase 0.036 4 PF00229 TNF(Tumour Necrosis Factor), family 0.036 8 PF01841 Transglutaminase-like superfamily 0.036 4 PF00351 Biopterin-dependent aromatic amino acid hydroxylase 0.036 8 PF00927 Transglutaminase family, C-terminal ig like domain 0.036 3 PF01842 ACT domain 0.036 8 PF00868 Transglutaminase family 0.033 6 PF00092 von Willebrand factor type A domain 0.032 1 PF02877 Poly(ADP-ribose), polymerase, regulatory domain 0.032 1 PF00644 Poly(ADP-ribose), polymerase catalytic domain 0.032 7 PF00375 Sodium:dicarboxylate symporter family 0.032 1 PF05406 WGR domain 0.032 1 PF00490 Delta-aminolevulinic acid dehydratase 0.032 1 PF08063 PADR1 (NUC008), domain 0.032 1 PF01734 Patatin-like phospholipase 0.032 1 PF00533 BRCA1 C Terminus (BRCT), domain 0.031 2 PF02525 Flavodoxin-like fold 0.031 2 PF03414 Glycosyltransferase family 6 0.031 8 PF00023 Ankyrin repeat 0.03 2 PF01571 Aminomethyltransferase folate-binding domain 0.03 2 PF08669 Glycine cleavage T-protein C-terminal barrel domain 0.03 3 PF00027 Cyclic nucleotide-binding domain 0.027 1 PF02637 GatB domain 0.027 3 PF00749 tRNA synthetases class I (E and Q), , catalytic domain 0.027 3 PF00656 Caspase domain 0.027 1 PF02934 GatB/GatE catalytic domain 0.027 1 PF00795 Carbon-nitrogen hydrolase 0.027 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.027 2 PF03951 Glutamine synthetase, beta-Grasp domain 0.027 2 PF00120 Glutamine synthetase, catalytic domain 0.026 2 PF01061 ABC-2 type transporter 0.026 3 PF00586 AIR synthase related protein, N-terminal domain 0.026 2 PF00487 Fatty acid desaturase 0.026 1 PF01699 Sodium/calcium exchanger protein 0.026 3 PF02769 AIR synthase related protein, C-terminal domain 0.025 2 PF00764 Arginosuccinate synthase 0.024 2 PF09279 Phosphoinositide-specific phospholipase C, efhand-like 0.024 2 PF03950 tRNA synthetases class I (E and Q), , anti-codon binding domain 0.024 2 PF00387 Phosphatidylinositol-specific phospholipase C, Y domain 0.024 2 PF00388 Phosphatidylinositol-specific phospholipase C, X domain 0.023 1 PF00039 Fibronectin type I domain 0.023 2 PF01063 Aminotransferase class IV 0.023 1 PF07722 Peptidase C26 0.022 1 PF09180 Prolyl-tRNA synthetase, C-terminal 0.022 11 PF07690 Major Facilitator Superfamily 0.022 2 PF01180 Dihydroorotate dehydrogenase 0.022 5 PF00458 WHEP-TRS domain 0.022 5 PF08526 Protein-arginine deiminase (PAD), N-terminal domain 0.022 6 PF00702 haloacid dehalogenase-like hydrolase 0.022 5 PF08527 Protein-arginine deiminase (PAD), middle domain 0.022 3 PF01490 Transmembrane amino acid transporter protein 0.022 5 PF03068 Protein-arginine deiminase (PAD), 0.022 2 PF00491 Arginase family 0.021 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.021 4 PF07885 Ion channel # high scoring drugs 8.281 2 3715 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid 8.205 1 60795 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one 7.494 3 4037 2-(2,6-dichloro-3-methyl-anilino)benzoic acid 7.148 1 176870 N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine 6.62 6 24015 potassium chloride 6.6 6 237 N4-(6-chloro-2-methoxy-acridin-9-yl)-N1,N1-diethyl-pentane-1,4-diamine 6.56 1 123631 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine 6.385 5 6307 7-chloro-2-ethyl-4-oxo-2,3-dihydro-1H-quinazoline-6-sulfonamide 6.358 1 1372 2-(1-benzyl-5-methoxy-2-methyl-indol-3-yl)acetic acid 6.316 2 4170 7-chloro-2-methyl-3-(o-tolyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide 6.163 3 3033 2-[2-(2,6-dichloroanilino)phenyl]acetic acid 6.066 2 60838 notecan 6.062 1 1714 6,7-dimethoxy-N-(3-methylsulfanylphenyl)quinazolin-4-amine 5.868 4 3278 2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid 5.783 1 4908 N4-(6-methoxy-8-quinolyl)pentane-1,4-diamine 5.762 1 5583 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine 5.664 5 2471 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid 5.657 1 3710 4-[3-(2-amino-2-oxo-ethyl)-1-benzyl-2-methyl-indol-5-yl]oxybutanoic acid 5.595 1 4849 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid 5.575 1 5687 3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol 5.567 1 447815 5-methyl-6-[(3,4,5-trimethoxy-N-methyl-anilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 5.529 1 2165 4-[(7-chloro-4-quinolyl)amino]-2-(diethylaminomethyl)phenol 5.399 2 151166 2-[2-(2-chloro-6-fluoro-anilino)-5-methyl-phenyl]acetic acid 5.398 2 3440 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid 5.374 3 8549 (R)-(6-methoxy-4-quinolyl)-[(2S,5R)-5-vinylquinuclidin-2-yl]methanol 5.374 6 441074 (S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol 5.249 2 5281040 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid 5.184 4 8612 2-diethylaminoethyl 4-amino-2-chloro-benzoate 5.183 3 4594 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole 5.055 3 5401 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-tetrahydrofuran-2-yl-methanone 5.031 1 3711 3-[3-(2-amino-2-oxo-ethyl)-1-benzyl-2-methyl-indol-5-yl]oxypropylphosphonic acid 4.999 3 2092 N-[3-[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]propyl]tetrahydrofuran-2-carboxamide 4.964 1 2581 2-(6-chloro-9H-carbazol-2-yl)propanoic acid 4.95 1 6102812 2-[5-[3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propoxy]indol-1-yl]acetic acid 4.897 1 4456 [3-(dimethylcarbamoyloxy)phenyl]-trimethyl-ammonium 4.837 1 5983 [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate 4.831 1 32681 (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)acryloyl]oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]b-carboline-1-carboxylic acid methyl ester 4.809 3 3157 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-2-yl)methanone 4.735 1 2350 4-[4-[(4-chlorophenyl)-(2-pyridyl)methoxy]-1-piperidyl]butanoic acid 4.697 1 5770 (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-(3,4,5-trimethoxybenzoyl)oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]b-carboline-1-carboxylic acid methyl ester 4.672 1 3333 O3-ethyl O5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate 4.66 1 656968 ethyl 1-(2-chlorophenyl)-3,5-dimethyl-pyrazole-4-carboxylate 4.596 1 657038 3-(4-chlorophenyl)quinoxaline-5-carboxamide 4.547 1 448008 2-chloro-5-[[4-(3-chlorophenyl)-2,5-dioxo-pyrrol-3-yl]amino]benzoic acid 4.525 7 6324770 (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5,6-dihydroxy-indolin-1-ium-2-carboxylate 4.454 2 208908 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine 4.402 1 2733 5-chloro-3H-1,3-benzoxazol-2-one 4.396 1 447725 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(4-piperidyl)-3,4-dihydroquinolin-2-one 4.361 1 1543 6-fluoro-3-methyl-2-(4-phenylphenyl)quinoline-4-carboxylic acid 4.255 2 5936 2-[fluoro(isopropoxy)phosphoryl]oxypropane 4.206 1 448436 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine 4.203 3 4893 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2-furyl)methanone 4.112 4 448991 2-chloro-4-[[2-[[(1R)-1-(hydroxymethyl)-2-methyl-propyl]amino]-9-isopropyl-purin-6-yl]amino]benzoic acid 4.062 5 896 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide 4.062 5 3639 6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 4.05 1 4369491 9-hydroxy-4-phenyl-6H-pyrrolo[3,4-c]carbazole-1,3-dione 4.041 1 261000 (8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 4.017 3 216239 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-pyridine-2-carboxamide 3.984 2 3025 2-butoxy-N-(2-diethylaminoethyl)quinoline-4-carboxamide 3.921 1 8550 (1S,2R,3R,4aS,13bR,14aS)-2-methoxy-3-(3,4,5-trimethoxybenzoyl)oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]b-carboline-1-carboxylic acid methyl ester 3.908 1 47576 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone 3.894 3 60700 otecan 3.884 1 2732 2-chloro-5-(1-hydroxy-3-oxo-isoindolin-1-yl)benzenesulfonamide 3.808 1 4680 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline 3.758 2 4168 4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxy-benzamide 3.755 2 5965 trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylammonio)phenoxy]carbonyl-amino]decyl]carbamoyl]oxyphenyl]ammonium dibromide 3.71 5 5381 ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyridine-3-carboxylate 3.695 1 4754 N-(4-ethoxyphenyl)acetamide 3.656 3 441298 (1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione 3.63 10 2585 1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol 3.627 11 518740 2,4,5-trioxa-1,3-diarsabicyclo[1.1.1]pentane 3.614 4 2161 2-amino-7-isopropyl-5-oxo-chromeno[2,3-b]pyridine-3-carboxylic acid 3.599 6 4121 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 3.579 2 5509 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid 3.579 1 4369477 2-(3,5-dichloro-4-hydroxyperoxy-anilino)benzoic acid 3.552 0 60654 asetron 3.551 2 110635 (6R,12aR)-6-(1,3-benzodioxol-5-yl)-2-methyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]b-carboline-1,4-quinone 3.54 1 969472 [(7S)-6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 3.54 1 5735 [6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 3.516 1 11963948 DOHEME 3.512 1 2182 6,7-dichloro-5,10-dihydro-3H-imidazo[2,1-b]quinazolin-2-one 3.5 5 2910 3-(6-bicyclo[2.2.1]hept-2-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 3.458 3 4679 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole 3.448 2 3702 4-chloro-N-(2-methylindolin-1-yl)-3-sulfamoyl-benzamide 3.446 2 2583 5-[3-(tert-butylamino)-2-hydroxy-propoxy]-3,4-dihydro-1H-quinolin-2-one 3.444 2 2179 N-[4-(acridin-9-ylamino)-3-methoxy-phenyl]methanesulfonamide 3.396 1 3922 6-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)cyclopropyl]pyridine-3-carboxylic acid 3.35 1 447229 N6-methyl-N6-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine 3.332 1 104850 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-piperidyl)pyrazole-3-carboxamide 3.332 1 448769 4-carbazol-9-ylbutanoic acid 3.312 4 2719 N4-(7-chloro-4-quinolyl)-N1,N1-diethyl-pentane-1,4-diamine 3.292 2 126941 (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid 3.28 1 443371 N-[4-[(2S)-2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide 3.212 2 4044 2-(2,3-dimethylanilino)benzoic acid 3.211 1 4991 (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate 3.196 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 3.172 1 445076 (2S)-2-[[4-[(2,5-diamino-4-oxo-1H-pyrimidin-6-yl)carbamoylamino]benzoyl]amino]pentanedioic acid 3.162 1 2337 ethyl 4-aminobenzoate 3.109 6 5560 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 3.026 2 3826 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid # high scoring proteins 7.422 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 7.422 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 7.422 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 7.025 17 ACES_HUMAN Acetylcholinesterase (AChE) (EC 3.1.1.7) 7.025 14 CHLE_HUMAN Cholinesterase (EC 3.1.1.8) (Acylcholine acylhydrolase) (Choline esterase II) (Butyrylcholine esterase) (Pseudocholinesterase) 6.684 42 PGH2_HUMAN Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (Prostaglandin-endoperoxide synthase 2) (Prostaglandin H2 synthase 2) (PGH synthase 2) (PGHS-2) (PHS II) 6.684 35 PGH1_HUMAN Prostaglandin G/H synthase 1 (EC 1.14.99.1) (Cyclooxygenase-1) (COX-1) (Prostaglandin-endoperoxide synthase 1) (Prostaglandin H2 synthase 1) (PGH synthase 1) (PGHS-1) (PHS 1) 6.684 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 6.551 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 6.079 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 5.862 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 5.633 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 5.589 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 4.633 6 C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (C1-THF synthase) [Includes: Methylenetetrahydrofolate dehydrogenase (EC 1.5.1.5), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9), Formyltetrahydrofolate synthetase (EC 6.3.4.3)] 4.614 2 PYR1_HUMAN CAD protein [Includes: Glutamine-dependent carbamoyl-phosphate synthase (EC 6.3.5.5), Aspartate carbamoyltransferase (EC 2.1.3.2), Dihydroorotase (EC 3.5.2.3)] 3.86 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 3.86 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 3.827 1 Q9NY47_HUMAN nil 3.827 6 CAC2D_HUMAN nil 3.756 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 3.756 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 3.756 19 AT1A1_HUMAN Sodium/potassium-transporting ATPase subunit alpha-1 (Na(+)/K(+) ATPase alpha-1 subunit) (EC 3.6.3.9) (Sodium pump subunit alpha-1) 3.425 1 Q5SQR9_HUMAN nil 3.425 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 2.938 2 SYEP_HUMAN Bifunctional aminoacyl-tRNA synthetase (Cell proliferation-inducing gene 32 protein) [Includes: Glutamyl-tRNA synthetase (EC 6.1.1.17) (Glutamate--tRNA ligase) (GluRS), Prolyl-tRNA synthetase (EC 6.1.1.15) (Proline--tRNA ligase)] 2.795 3 EST1_HUMAN Liver carboxylesterase 1 (EC 3.1.1.1) (Acyl-coenzyme A:cholesterol acyltransferase) (ACAT) (Monocyte/macrophage serine esterase) (HMSE) (Serine esterase 1) (Brain carboxylesterase hBr1) (Triacylglycerol hydrolase) (TGH) (Egasyn) (Retinyl ester hydrolase) (REH) (Cocaine carboxylesterase) 2.58 2 MTDC_HUMAN Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial [Includes: NAD-dependent methylenetetrahydrofolate dehydrogenase (EC 1.5.1.15), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9)] 2.557 1 O14659_HUMAN nil 2.557 3 PUR2_HUMAN Trifunctional purine biosynthetic protein adenosine-3 [Includes: Phosphoribosylamine--glycine ligase (EC 6.3.4.13) (Glycinamide ribonucleotide synthetase) (GARS) (Phosphoribosylglycinamide synthetase), Phosphoribosylformylglycinamidine cyclo-ligase (EC 6.3.3.1) (Phosphoribosyl-aminoimidazole synthetase) (AIR synthase) (AIRS), Phosphoribosylglycinamide formyltransferase (EC 2.1.2.2) (5'-phosphoribosylglycinamide transformylase) (GAR transformylase) (GART)] 2.449 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 2.449 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 2.357 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 2.32 5 TOP1_HUMAN DNA topoisomerase 1 (EC 5.99.1.2) (DNA topoisomerase I) 2.32 2 TOP1M_HUMAN DNA topoisomerase I, mitochondrial (TOP1mt) (EC 5.99.1.2) 2.252 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) 2.24 4 OTC_HUMAN Ornithine carbamoyltransferase, mitochondrial (EC 2.1.3.3) (Ornithine transcarbamylase) (OTCase) 2.124 1 SYQ_HUMAN Glutaminyl-tRNA synthetase (EC 6.1.1.18) (Glutamine--tRNA ligase) (GlnRS) 2.096 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 2.096 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 2.069 2 CTR2_HUMAN Low affinity cationic amino acid transporter 2 (CAT-2) (CAT2) (Solute carrier family 7 member 2) 2.069 3 CTR3_HUMAN Cationic amino acid transporter 3 (CAT-3) (Cationic amino acid transporter y+) (Solute carrier family 7 member 3) 2.069 3 LAT2_HUMAN Large neutral amino acids transporter small subunit 2 (L-type amino acid transporter 2) (hLAT2) (Solute carrier family 7 member 8) 2.069 3 CTR4_HUMAN Cationic amino acid transporter 4 (CAT-4) (CAT4) (Solute carrier family 7 member 4) 2.069 3 CTR1_HUMAN High affinity cationic amino acid transporter 1 (CAT-1) (CAT1) (System Y+ basic amino acid transporter) (Solute carrier family 7 member 1) (Ecotropic retroviral leukemia receptor homolog) (Ecotropic retrovirus receptor homolog) (ERR) 2.069 1 S12A7_HUMAN Solute carrier family 12 member 7 (Electroneutral potassium-chloride cotransporter 4) (K-Cl cotransporter 4) 2.069 1 BAT1_HUMAN B(0,+)-type amino acid transporter 1 (B(0,+)AT) (Glycoprotein-associated amino acid transporter b0,+AT1) (Solute carrier family 7 member 9) 2.069 3 XCT_HUMAN Cystine/glutamate transporter (Amino acid transport system xc-) (xCT) (Solute carrier family 7 member 11) (Calcium channel blocker resistance protein CCBR1) 2.069 2 S12A5_HUMAN Solute carrier family 12 member 5 (Electroneutral potassium-chloride cotransporter 2) (K-Cl cotransporter 2) (hKCC2) (Neuronal K-Cl cotransporter) 1.994 2 GATB_HUMAN Probable glutamyl-tRNA(Gln) amidotransferase subunit B, mitochondrial (Glu-ADT subunit B) (EC 6.3.5.-) (Cytochrome oxidase assembly factor PET112 homolog) 1.9 1 KCNH6_HUMAN Potassium voltage-gated channel subfamily H member 6 (Voltage-gated potassium channel subunit Kv11.2) (Ether-a-go-go-related gene potassium channel 2) (Ether-a-go-go-related protein 2) (Eag-related protein 2) (ERG-2) (hERG-2) (hERG2) 1.9 15 KCNH2_HUMAN Potassium voltage-gated channel subfamily H member 2 (Voltage-gated potassium channel subunit Kv11.1) (Ether-a-go-go-related gene potassium channel 1) (Ether-a-go-go-related protein 1) (Eag-related protein 1) (ERG-1) (hERG-1) (hERG1) (H-ERG) (Eag homolog) 1.881 3 METH_HUMAN Methionine synthase (EC 2.1.1.13) (5-methyltetrahydrofolate--homocysteine methyltransferase) (Vitamin-B12 dependent methionine synthase) (MS) 1.847 1 PA2GX_HUMAN Group 10 secretory phospholipase A2 (EC 3.1.1.4) (Group X secretory phospholipase A2) (GX sPLA2) (sPLA2-X) (Phosphatidylcholine 2-acylhydrolase 10) 1.847 6 PA2GA_HUMAN Phospholipase A2, membrane associated (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase 2A) (Group IIA phospholipase A2) (GIIC sPLA2) (Non-pancreatic secretory phospholipase A2) (NPS-PLA2) 1.801 1 CXA1_HUMAN Gap junction alpha-1 protein (Connexin-43) (Cx43) (Gap junction 43 kDa heart protein) 1.774 1 Q15111_HUMAN nil 1.774 1 Q8N3E9_HUMAN nil 1.744 9 ACET_HUMAN nil 1.744 1 ACE2_HUMAN Angiotensin-converting enzyme 2 (EC 3.4.17.-) (ACE-related carboxypeptidase) (Angiotensin-converting enzyme homolog) (ACEH) (Metalloprotease MPROT15) [Cleaved into: Processed angiotensin-converting enzyme 2] 1.744 16 ACE_HUMAN Angiotensin-converting enzyme (ACE) (EC 3.4.15.1) (EC 3.2.1.-) (Dipeptidyl carboxypeptidase I) (Kininase II) (CD antigen CD143) [Cleaved into: Angiotensin-converting enzyme, soluble form] 1.72 3 IGF1R_HUMAN Insulin-like growth factor 1 receptor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD antigen CD221) [Cleaved into: Insulin-like growth factor 1 receptor alpha chain, Insulin-like growth factor 1 receptor beta chain] 1.72 1 INSR_HUMAN Insulin receptor (IR) (EC 2.7.10.1) (CD antigen CD220) [Cleaved into: Insulin receptor subunit alpha, Insulin receptor subunit beta] 1.645 2 ERBB2_HUMAN Receptor tyrosine-protein kinase erbB-2 (EC 2.7.10.1) (p185erbB2) (Proto-oncogene c-ErbB-2) (Proto-oncogene Neu) (Tyrosine kinase-type cell surface receptor HER2) (Metastatic lymph node gene 19 protein) (MLN 19) (CD antigen CD340) 1.645 5 EGFR_HUMAN Epidermal growth factor receptor (EC 2.7.10.1) (Receptor tyrosine-protein kinase erbB-1) (Proto-oncogene c-ErbB-1) 1.593 1 PA2G6_HUMAN 85 kDa calcium-independent phospholipase A2 (CaI-PLA2) (iPLA2) (EC 3.1.1.4) (Group VI phospholipase A2) (GVI PLA2) 1.554 3 GCST_HUMAN Aminomethyltransferase, mitochondrial (EC 2.1.2.10) (Glycine cleavage system T protein) (GCVT) 1.554 1 Q96IG6_HUMAN Aminomethyltransferase (EC 2.1.2.10) (Fragment) 1.442 2 NAC1_HUMAN Sodium/calcium exchanger 1 (Na(+)/Ca(2+)-exchange protein 1) 1.439 1 TPH2_HUMAN Tryptophan 5-hydroxylase 2 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 2) (Neuronal tryptophan hydroxylase) 1.439 11 PH4H_HUMAN Phenylalanine-4-hydroxylase (PAH) (EC 1.14.16.1) (Phe-4-monooxygenase) 1.439 3 TPH1_HUMAN Tryptophan 5-hydroxylase 1 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 1) 1.415 1 GLUD1_HUMAN nil 1.415 2 GLNA_HUMAN Glutamine synthetase (GS) (EC 6.3.1.2) (Glutamate--ammonia ligase) (Glutamate decarboxylase) (EC 4.1.1.15) 1.403 1 TGM5_HUMAN Protein-glutamine gamma-glutamyltransferase 5 (EC 2.3.2.13) (Transglutaminase-5) (TGase-5) (Transglutaminase X) (TGase X) (TG(X)) (TGX) 1.403 1 TGM7_HUMAN Protein-glutamine gamma-glutamyltransferase Z (Transglutaminase Z) (TGase Z) (TG(Z)) (TGZ) (EC 2.3.2.13) (Transglutaminase-7) (TGase-7) 1.403 5 TGM3_HUMAN Protein-glutamine gamma-glutamyltransferase E (EC 2.3.2.13) (Transglutaminase E) (TGase E) (TG(E)) (TGE) (Transglutaminase-3) (TGase-3) [Cleaved into: Protein-glutamine gamma-glutamyltransferase E 50 kDa non-catalytic chain, Protein-glutamine gamma-glutamyltransferase E 27 kDa catalytic chain] 1.403 1 TGM4_HUMAN Protein-glutamine gamma-glutamyltransferase 4 (EC 2.3.2.13) (Transglutaminase-4) (TGase-4) (Prostate transglutaminase) (Transglutaminase P) (TGase P) (TG(P)) (TGP) (Prostate-specific transglutaminase) (Fibrinoligase) 1.403 3 F13A_HUMAN Coagulation factor XIII A chain (Coagulation factor XIIIa) (EC 2.3.2.13) (Protein-glutamine gamma-glutamyltransferase A chain) (Transglutaminase A chain) 1.403 1 TGM3L_HUMAN Protein-glutamine gamma-glutamyltransferase 6 (EC 2.3.2.13) (Transglutaminase-6) (TGase-6) (Transglutaminase-3-like) (TGase-3-like) (Transglutaminase Y) (TGase Y) 1.403 2 TGM2_HUMAN Protein-glutamine gamma-glutamyltransferase 2 (EC 2.3.2.13) (Tissue transglutaminase) (Transglutaminase C) (TGase C) (TG(C)) (TGC) (Transglutaminase-2) (TGase-2) (Transglutaminase H) (TGase H) 1.403 1 TGM1_HUMAN Protein-glutamine gamma-glutamyltransferase K (EC 2.3.2.13) (Transglutaminase K) (TGase K) (TG(K)) (TGK) (Transglutaminase-1) (TGase-1) (Epidermal TGase) 1.399 2 GLSK_HUMAN Glutaminase kidney isoform, mitochondrial (GLS) (EC 3.5.1.2) (L-glutamine amidohydrolase) (K-glutaminase) 1.399 2 GLSL_HUMAN Glutaminase liver isoform, mitochondrial (GLS) (EC 3.5.1.2) (L-glutamine amidohydrolase) (L-glutaminase) 1.325 8 DTYMK_HUMAN nil 1.272 1 OPLA_HUMAN 5-oxoprolinase (EC 3.5.2.9) (5-oxo-L-prolinase) (5-OPase) (Pyroglutamase) 1.257 1 HMOX2_HUMAN Heme oxygenase 2 (HO-2) (EC 1.14.99.3) 1.257 6 HMOX1_HUMAN Heme oxygenase 1 (HO-1) (EC 1.14.99.3) 1.245 1 SYV_HUMAN nil 1.19 2 LIPP_HUMAN Pancreatic triacylglycerol lipase (Pancreatic lipase) (PL) (EC 3.1.1.3) 1.19 3 LIPL_HUMAN Lipoprotein lipase (LPL) (EC 3.1.1.34) 1.185 1 CCND1_HUMAN G1/S-specific cyclin-D1 (PRAD1 oncogene) (B-cell lymphoma 1 protein) (BCL-1) (BCL-1 oncogene) 1.17 5 HBA_HUMAN Hemoglobin subunit alpha (Hemoglobin alpha chain) (Alpha-globin) 1.17 1 CYGB_HUMAN Cytoglobin (Histoglobin) (HGb) (Stellate cell activation-associated protein) 1.17 1 HBB_HUMAN Hemoglobin subunit beta (Hemoglobin beta chain) (Beta-globin) [Cleaved into: LVV-hemorphin-7] 1.17 1 NGB_HUMAN Neuroglobin 1.167 1 FOLH1_HUMAN Glutamate carboxypeptidase 2 (EC 3.4.17.21) (Glutamate carboxypeptidase II) (GCPII) (Membrane glutamate carboxypeptidase) (mGCP) (N-acetylated-alpha-linked acidic dipeptidase I) (NAALADase I) (Pteroylpoly-gamma-glutamate carboxypeptidase) (Folylpoly-gamma-glutamate carboxypeptidase) (FGCP) (Folate hydrolase 1) (Prostate-specific membrane antigen) (PSMA) (PSM) (Cell growth-inhibiting gene 27 protein) 1.166 2 AASS_HUMAN Alpha-aminoadipic semialdehyde synthase, mitochondrial (LKR/SDH) [Includes: Lysine ketoglutarate reductase (LKR) (LOR) (EC 1.5.1.8), Saccharopine dehydrogenase (SDH) (EC 1.5.1.9)] 1.158 3 HEM2_HUMAN Delta-aminolevulinic acid dehydratase (ALADH) (EC 4.2.1.24) (Porphobilinogen synthase) 1.105 2 PUR4_HUMAN Phosphoribosylformylglycinamidine synthase (FGAM synthase) (FGAMS) (EC 6.3.5.3) (Formylglycinamide ribotide amidotransferase) (FGARAT) (Formylglycinamide ribotide synthetase) 1.085 5 ASNS_HUMAN Asparagine synthetase [glutamine-hydrolyzing] (EC 6.3.5.4) (Glutamine-dependent asparagine synthetase) (Cell cycle control protein TS11) #### component 23: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.187 75 SUB495 O=C-C:N 0.145 95 SUB648 O=C-N-C-N 0.141 359 SUB494 O=C-C:C 0.133 131 SUB625 O=C-C:C-N 0.13 87 SUB651 O=C-N-C=O 0.129 206 SUB674 O=C-C=C-N 0.125 544 SUB554 O=C-C=C 0.11 1 SUB330 C(~Br)(~H) 0.108 314 SUB603 O=C-C-N-C 0.107 795 SUB144 >= 1 any ring size 5 0.097 269 SUB581 O=C-C-C-N 0.097 1559 SUB179 >= 1 any ring size 6 0.091 1513 SUB417 C=C 0.089 621 SUB147 >= 1 saturated or aromatic heteroatom-containing ring size 5 0.089 1507 SUB442 C(-C)(=C) 0.081 684 SUB452 C(-N)(=O) 0.079 524 SUB376 C(~N)(~N) 0.076 2 SUB60 >= 1 Co 0.075 21 SUB344 C(~C)(~Cl)(~H) 0.075 324 SUB624 O=C-C:C-C 0.075 411 SUB598 O=C-C-C:C 0.073 765 SUB393 N(~C)(~C)(~H) 0.073 563 SUB646 O=C-N-C-C 0.073 22 SUB362 C(~Cl)(~H) 0.07 340 SUB664 O-C-C-O-[#1] 0.069 440 SUB561 N-C-N-C 0.069 604 SUB440 C(-C)(-N)(=O) 0.066 817 SUB450 C(-N)(=C) 0.065 20 SUB26 >= 4 F 0.065 446 SUB568 O-C-C-O 0.065 474 SUB672 O=C-C=C-C 0.064 860 SUB347 C(~C)(~H)(~O) 0.062 426 SUB655 N-C-N-C-C 0.06 129 SUB708 O=C-C-C-C-C(N)-C 0.06 679 SUB705 O=C-C-C-C-C-C-C 0.059 119 SUB401 N(~H)(:C)(:C) 0.057 64 SUB228 >= 1 any ring size 8 0.056 2 SUB848 OC1CC(N)CC1 0.055 745 SUB392 N(~C)(~C)(~C) 0.055 1592 SUB12 >= 8 C 0.054 446 SUB647 O=C-N-C-[#1] 0.054 162 SUB613 N-C-O-C-C 0.051 191 SUB500 N-C:C:N 0.051 200 SUB548 N-C:C-N 0.05 359 SUB488 N-C=N-C 0.05 602 SUB615 C-C-O-C-C 0.05 1331 SUB391 N(~C)(~C) 0.05 474 SUB146 >= 1 saturated or aromatic nitrogen-containing ring size 5 0.05 119 SUB301 N-N 0.048 3 SUB305 N-P 0.048 17 SUB133 >= 1 saturated or aromatic heteroatom-containing ring size 4 0.048 1 SUB137 >= 2 any ring size 4 0.048 1 SUB140 >= 2 saturated or aromatic heteroatom-containing ring size 4 0.048 79 SUB489 N-C=N-[#1] 0.048 730 SUB693 O=C-C-C-C-C-C 0.047 177 SUB486 N:C:C:N 0.046 1179 SUB541 C-N-C-[#1] 0.046 107 SUB516 N-N-C-C 0.045 65 SUB364 C(~F)(~F) 0.045 336 SUB520 N=C-N-C 0.044 5 SUB172 >= 5 any ring size 5 0.044 1307 SUB256 >= 1 aromatic ring 0.043 130 SUB528 C:C:N-[#1] 0.043 358 SUB637 C-N-C-N-C 0.042 1297 SUB356 C(~C)(:C) 0.042 23 SUB130 >= 1 any ring size 4 0.042 132 SUB400 N(~H)(:C) 0.042 384 SUB673 O=C-C=C-[#1] 0.042 404 SUB451 C(-N)(=N) 0.042 401 SUB683 O-C-C-C-C-N 0.041 959 SUB367 C(~H)(~O) 0.041 205 SUB633 C-C-O-C:C 0.041 205 SUB621 C:C-O-C-C 0.04 943 SUB465 N-C-C=C 0.039 567 SUB340 C(~C)(~C)(~H)(~O) 0.039 1033 SUB342 C(~C)(~C)(~O) 0.037 612 SUB656 O-C-C-C:C 0.037 567 SUB454 N(-C)(=C) 0.037 465 SUB242 >= 1 any ring size 9 0.036 10 SUB805 OC1CC(S)CCC1 0.036 10 SUB742 Oc1cc(S)ccc1 0.036 753 SUB406 O(~C)(~C) 0.036 1234 SUB614 C-N-C-C-C 0.036 32 SUB230 >= 1 saturated or aromatic nitrogen-containing ring size 8 0.035 249 SUB715 Cc1ccc(O)cc1 0.035 1605 SUB287 C-O 0.035 14 SUB511 [#1]-N-N-[#1] 0.035 7 SUB202 >= 4 saturated or aromatic nitrogen-containing ring size 6 0.035 722 SUB438 C(-C)(-N)(=C) 0.035 364 SUB663 O-C-C-O-C 0.034 29 SUB610 Cl-C-C-N-C 0.033 1680 SUB19 >= 1 O 0.033 13 SUB832 SC1C(Cl)CCCC1 0.033 1 SUB275 B-C 0.033 1575 SUB353 C(~C)(~O) 0.033 1223 SUB421 C=O 0.033 13 SUB769 Sc1c(Cl)cccc1 0.033 1 SUB7 >= 1 B 0.033 1 SUB277 B-O 0.032 5 SUB869 OC1C(N)CCC1 # positive weight on protein domain 0.31 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.26 2 PF01048 Phosphorylase superfamily 0.218 1 PF00303 Thymidylate synthase 0.148 1 PF02223 Thymidylate kinase 0.141 8 PF06512 Sodium ion transport-associated 0.13 3 PF01590 GAF domain 0.125 4 PF03098 Animal haem peroxidase 0.117 1 PF00821 Phosphoenolpyruvate carboxykinase 0.113 1 PF01808 AICARFT/IMPCHase bienzyme 0.1 1 PF02823 ATP synthase, Delta/Epsilon chain, beta-sandwich domain 0.095 1 PF05652 Scavenger mRNA decapping enzyme (DcpS), N-terminal 0.09 5 PF00071 Ras family 0.089 29 PF00520 Ion transport protein 0.087 1 PF00146 NADH dehydrogenase 0.084 2 PF00273 Serum albumin family 0.082 1 PF00704 Glycosyl hydrolases family 18 0.082 1 PF01607 Chitin binding Peritrophin-A domain 0.078 3 PF00227 Proteasome subunit 0.077 3 PF00102 Protein-tyrosine phosphatase 0.077 1 PF02008 CXXC zinc finger domain 0.077 1 PF01426 BAH domain 0.077 1 PF06464 DMAP1-binding Domain 0.068 2 PF02142 MGS-like domain 0.066 2 PF02525 Flavodoxin-like fold 0.065 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.064 2 PF00025 ADP-ribosylation factor family 0.06 3 PF08403 Amino acid permease N-terminal 0.059 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.059 2 PF02254 TrkA-N domain 0.056 6 PF00858 Amiloride-sensitive sodium channel 0.055 3 PF01842 ACT domain 0.055 2 PF01122 Eukaryotic cobalamin-binding protein 0.054 4 PF00351 Biopterin-dependent aromatic amino acid hydroxylase 0.053 7 PF01007 Inward rectifier potassium channel 0.053 4 PF00551 Formyl transferase 0.051 1 PF12497 Estrogen receptor beta 0.05 2 PF01071 Phosphoribosylglycinamide synthetase, ATP-grasp (A), domain 0.05 2 PF02843 Phosphoribosylglycinamide synthetase, C domain 0.05 2 PF03360 Glycosyltransferase family 43 0.05 2 PF02844 Phosphoribosylglycinamide synthetase, N domain 0.05 3 PF00183 Hsp90 protein 0.049 2 PF03414 Glycosyltransferase family 6 0.047 3 PF01370 NAD dependent epimerase/dehydratase family 0.047 1 PF01227 GTP cyclohydrolase I 0.047 1 PF07966 A1 Propeptide 0.046 2 PF00854 POT family 0.046 3 PF00643 B-box zinc finger 0.044 5 PF00343 Carbohydrate phosphorylase 0.044 1 PF00999 Sodium/hydrogen exchanger family 0.044 2 PF02310 B12 binding domain 0.044 1 PF12179 I-kappa-kinase-beta NEMO binding domain 0.042 2 PF02214 K+ channel tetramerisation domain 0.041 1 PF01652 Eukaryotic initiation factor 4E 0.04 1 PF01687 Riboflavin kinase 0.04 2 PF00145 C-5 cytosine-specific DNA methylase 0.039 2 PF00026 Eukaryotic aspartyl protease 0.039 1 PF10413 Amino terminal of the G-protein receptor rhodopsin 0.039 1 PF03308 ArgK protein 0.039 1 PF02885 Glycosyl transferase family, helical bundle domain 0.039 1 PF07831 Pyrimidine nucleoside phosphorylase C-terminal domain 0.039 1 PF00631 GGL domain 0.039 1 PF01642 Methylmalonyl-CoA mutase 0.039 1 PF00591 Glycosyl transferase family, a/b domain 0.039 8 PF00464 Serine hydroxymethyltransferase 0.039 1 PF01923 Cobalamin adenosyltransferase 0.037 8 PF00868 Transglutaminase family 0.037 8 PF00927 Transglutaminase family, C-terminal ig like domain 0.037 1 PF06079 Apyrase 0.037 8 PF01841 Transglutaminase-like superfamily 0.036 1 PF01731 Arylesterase 0.036 2 PF03024 Folate receptor family 0.034 1 PF02267 ADP-ribosyl cyclase 0.033 1 PF07970 Endoplasmic reticulum vesicle transporter 0.033 1 PF12126 Protein of unknown function (DUF3583), 0.033 1 PF06459 Ryanodine Receptor TM 4-6 0.033 1 PF08454 RyR and IP3R Homology associated 0.033 1 PF01365 RIH domain 0.033 1 PF00134 Cyclin, N-terminal domain 0.033 1 PF08709 Inositol 1,4,5-trisphosphate/ryanodine receptor 0.033 1 PF02026 RyR domain 0.033 1 PF02984 Cyclin, C-terminal domain 0.033 1 PF02815 MIR domain 0.033 2 PF00622 SPRY domain 0.032 1 PF00097 Zinc finger, C3HC4 type (RING finger), 0.032 1 PF00109 Beta-ketoacyl synthase, N-terminal domain 0.032 1 PF08659 KR domain 0.032 1 PF00698 Acyl transferase domain 0.032 2 PF00334 Nucleoside diphosphate kinase 0.032 1 PF02801 Beta-ketoacyl synthase, C-terminal domain 0.032 1 PF00975 Thioesterase domain 0.032 1 PF02159 Oestrogen receptor 0.03 1 PF08035 Opioids neuropeptide 0.03 1 PF00976 Corticotropin ACTH domain 0.03 1 PF00692 dUTPase 0.03 1 PF00554 Rel homology domain (RHD), 0.03 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.029 3 PF02769 AIR synthase related protein, C-terminal domain 0.029 3 PF02219 Methylenetetrahydrofolate reductase 0.029 3 PF00586 AIR synthase related protein, N-terminal domain 0.028 2 PF07884 Vitamin K epoxide reductase family # high scoring drugs 9.751 1 6323540 [(2R,3S,4R,5R)-5-(2,6-dioxo-3,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 9.212 7 2153 1,3-dimethyl-7H-purine-2,6-dione 9.008 3 1676 3-propyl-7H-purine-2,6-dione 8.832 6 3182 7-(2,3-dihydroxypropyl)-1,3-dimethyl-purine-2,6-dione 8.581 3 2519 1,3,7-trimethylpurine-2,6-dione 8.213 1 6802 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one 8.156 1 165138 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one 8.146 1 2022 2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one 8.14 1 50599 9-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one 8.074 3 6804 [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 8.057 2 764 2-amino-3,7-dihydropurin-6-one 7.899 1 440190 [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-3H-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 7.855 3 4740 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione 7.744 3 9433 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine 7.592 10 8977 [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 7.576 1 65110 [(2R,3S,4R,5R)-5-(5-amino-4-carbamoyl-imidazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 7.554 1 448477 [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]methylphosphonic acid 7.554 1 93082 [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]methylphosphonic acid 7.502 3 93860 [(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid 7.434 1 6830 [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 7.417 1 444378 [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-3H-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 7.286 1 37792 [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] dihydroxyphosphinothioyl hydrogen phosphate 6.993 1 447076 N-[4-[(1-allyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]phenyl]acetamide 6.558 1 447371 N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]acetamide 6.482 9 16231 3,5-diamino-6-chloro-N-(diaminomethylene)pyrazine-2-carboxamide 6.401 14 3562 2-bromo-2-chloro-1,1,1-trifluoro-ethane 6.331 1 444498 2-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 6.062 1 6323266 5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1H-pyrimidine-2,4-dione 6.054 1 6256 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione 6.035 1 444499 7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 6.028 1 110634 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one 5.97 1 3373 ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate 5.848 1 5790 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione 5.507 1 1667 5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methyl-indole-4,7-dione 5.473 1 65374 [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 5.465 1 44185 (6R,7R)-7-[[2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5.394 1 447405 [(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 5.371 2 9700 [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 5.359 11 518740 2,4,5-trioxa-1,3-diarsabicyclo[1.1.1]pentane 5.301 2 2952 1-[[5-(4-nitrophenyl)-2-furyl]methyleneamino]imidazolidine-2,4-dione 5.258 1 165151 [(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 5.219 1 449392 [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 5.219 1 65063 [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 5.182 1 6918523 3-(1-methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxy-benzenesulfonamide 5.157 1 36339 ethyl 3-(1-phenylethyl)imidazole-4-carboxylate 5.153 1 6030 [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 5.123 2 5212 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one 5.11 1 6323421 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-1-ium-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 5.081 2 37542 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide 4.941 1 100252 [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 4.883 0 461278 [(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate 4.881 3 656510 (7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 4.855 1 1175 7,9-dihydro-3H-purine-2,6,8-trione 4.758 1 449088 N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide 4.737 1 145729 [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 4.733 1 121959 [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-3H-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate 4.732 1 64968 [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate 4.718 1 162501 [(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 4.708 1 969472 [(7S)-6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 4.708 1 5735 [6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 4.701 1 5287673 (3aR,4R,5R,6R,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 4.671 0 6133 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 4.671 3 6031 [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 4.63 1 5326935 (6Z)-4-ethyl-3-hydroxy-6-[4-(1H-imidazol-5-yl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,4-dien-1-one 4.6 1 4469805 5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione 4.585 1 5287668 (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methyleneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 4.522 1 5282241 (6R,7R)-7-[[(Z)-2-(2-aminothiazol-4-yl)-5-hydroxy-5-oxo-pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate 4.516 0 5288101 [(2S,4aS,6S,7aS)-6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid 4.459 1 337359 (4S)-6-fluorospiro[chromane-4,5'-imidazolidine]-2',4'-dione 4.454 1 1046 pyrazine-2-carboxamide 4.443 1 147071 [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-3,8-dihydropurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 4.329 1 3385 5-fluoro-1H-pyrimidine-2,4-dione 4.266 1 132893 (2S)-N-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-1-(3,3,4,4,4-pentafluoro-1-isopropyl-2-oxo-butyl)pyrrolidine-2-carboxamide 4.185 1 5287543 2-(5-amino-6-oxo-2-phenyl-pyrimidin-1-yl)-N-[(1S)-1-[(S)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-hydroxy-methyl]-2-methyl-propyl]acetamide 4.134 1 130881 (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(1-hydroxy-1-methyl-ethyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate 4.063 2 3826 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid 3.986 1 60594 3-amino-N-[(1S)-2-[[(1S)-2-[[(1S,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-hexyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-1-[(4-methoxyphenyl)methyl]-2-oxo-ethyl]-3-methyl-butanamide 3.986 1 60817 2-amino-7-(3-pyridylmethyl)-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 3.908 5 6037 (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 3.908 1 449157 (2S,4R)-6-fluoro-2',5'-dioxo-spiro[chromane-4,4'-imidazolidine]-2-carboxamide 3.908 1 160024 (2S,4S)-6-fluoro-2',5'-dioxo-spiro[chromane-4,4'-imidazolidine]-2-carboxamide 3.904 1 444765 2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid 3.852 2 4060 5-ethyl-3-methyl-5-phenyl-imidazolidine-2,4-dione 3.851 3 2723601 2-amino-3,7-dihydropurine-6-thione 3.851 12 667490 3,7-dihydropurine-6-thione 3.788 1 40926 (8R)-3-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol 3.781 0 5326566 7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione 3.767 1 57697 9-methyl-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one 3.724 1 6915944 (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 3.707 2 6759 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 3.697 2 119055 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro-1H-pteridin-4-one 3.697 2 18068 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate 3.697 1 8629 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate 3.691 3 60750 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one 3.645 2 60953 pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl]-5-fluoro-2-oxo-pyrimidin-4-yl]carbamate 3.643 1 7054 indoline-2,3-dione 3.619 1 3292 3-ethyl-5-phenyl-imidazolidine-2,4-dione 3.614 1 967 2,4-dioxo-1H-pyrimidine-6-carboxylic acid 3.607 1 23897 3-ethyl-2-methyl-5-(morpholinomethyl)-1,5,6,7-tetrahydroindol-4-one 3.604 4 60843 (2R)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid # high scoring proteins 9.843 5 DNMT1_HUMAN DNA (cytosine-5)-methyltransferase 1 (Dnmt1) (EC 2.1.1.37) (MCMT) (DNA methyltransferase HsaI) (DNA MTase HsaI) (M.HsaI) (CXXC-type zinc finger protein 9) 9.054 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 8.327 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) 7.021 12 PNPH_HUMAN Purine nucleoside phosphorylase (PNP) (EC 2.4.2.1) (Inosine phosphorylase) 7.021 5 MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (EC 2.4.2.28) (5'-methylthioadenosine phosphorylase) (MTA phosphorylase) (MTAPase) 6.363 1 O14659_HUMAN nil 6.363 3 PUR2_HUMAN Trifunctional purine biosynthetic protein adenosine-3 [Includes: Phosphoribosylamine--glycine ligase (EC 6.3.4.13) (Glycinamide ribonucleotide synthetase) (GARS) (Phosphoribosylglycinamide synthetase), Phosphoribosylformylglycinamidine cyclo-ligase (EC 6.3.3.1) (Phosphoribosyl-aminoimidazole synthetase) (AIR synthase) (AIRS), Phosphoribosylglycinamide formyltransferase (EC 2.1.2.2) (5'-phosphoribosylglycinamide transformylase) (GAR transformylase) (GART)] 6.288 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) 6.176 1 PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17) (EC 3.1.4.35) 6.176 10 PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE) 6.176 2 PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) (Cyclic GMP-stimulated phosphodiesterase) (CGS-PDE) (cGSPDE) 6.162 3 PUR9_HUMAN Bifunctional purine biosynthesis protein PURH [Includes: Phosphoribosylaminoimidazolecarboxamide formyltransferase (EC 2.1.2.3) (5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase) (AICAR transformylase), IMP cyclohydrolase (EC 3.5.4.10) (Inosinicase) (IMP synthetase) (ATIC)] 5.956 3 FAS_HUMAN Fatty acid synthase (EC 2.3.1.85) [Includes: [Acyl-carrier-protein] S-acetyltransferase (EC 2.3.1.38), [Acyl-carrier-protein] S-malonyltransferase (EC 2.3.1.39), 3-oxoacyl-[acyl-carrier-protein] synthase (EC 2.3.1.41), 3-oxoacyl-[acyl-carrier-protein] reductase (EC 1.1.1.100), 3-hydroxypalmitoyl-[acyl-carrier-protein] dehydratase (EC 4.2.1.61), Enoyl-[acyl-carrier-protein] reductase (EC 1.3.1.10), Oleoyl-[acyl-carrier-protein] hydrolase (EC 3.1.2.14)] 5.653 8 DTYMK_HUMAN nil 4.745 1 XDH_HUMAN Xanthine dehydrogenase/oxidase [Includes: Xanthine dehydrogenase (XD) (EC 1.17.1.4), Xanthine oxidase (XO) (EC 1.17.3.2) (Xanthine oxidoreductase)] 4.617 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 4.499 6 PPCKC_HUMAN nil 4.486 2 TYPH_HUMAN Thymidine phosphorylase (TP) (EC 2.4.2.4) (TdRPase) (Platelet-derived endothelial cell growth factor) (PD-ECGF) (Gliostatin) 3.859 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 3.859 1 Q5SQR9_HUMAN nil 3.844 6 ATPD_HUMAN ATP synthase subunit delta, mitochondrial (F-ATPase delta subunit) 3.636 4 DCPS_HUMAN Scavenger mRNA-decapping enzyme DcpS (EC 3.-.-.-) (DCS-1) (Hint-related 7meGMP-directed hydrolase) (Histidine triad protein member 5) (HINT-5) 3.515 3 METH_HUMAN Methionine synthase (EC 2.1.1.13) (5-methyltetrahydrofolate--homocysteine methyltransferase) (Vitamin-B12 dependent methionine synthase) (MS) 3.482 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 3.332 7 NU1M_HUMAN NADH-ubiquinone oxidoreductase chain 1 (EC 1.6.5.3) (NADH dehydrogenase subunit 1) 3.319 2 PDE3B_HUMAN cGMP-inhibited 3',5'-cyclic phosphodiesterase B (EC 3.1.4.17) (Cyclic GMP-inhibited phosphodiesterase B) (CGI-PDE B) (CGIPDE1) (CGIP1) 3.319 1 PDE9A_HUMAN High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (EC 3.1.4.35) 3.319 2 PDE7A_HUMAN High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A (EC 3.1.4.17) (HCP1) (TM22) 3.319 17 PDE4B_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4B (EC 3.1.4.17) (DPDE4) (PDE32) 3.319 4 PDE4D_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4D (EC 3.1.4.17) (DPDE3) (PDE43) 3.319 1 PDE4C_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4C (EC 3.1.4.17) (DPDE1) (PDE21) 3.319 7 PDE3A_HUMAN cGMP-inhibited 3',5'-cyclic phosphodiesterase A (EC 3.1.4.17) (Cyclic GMP-inhibited phosphodiesterase A) (CGI-PDE A) 3.319 10 PDE4A_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4A (EC 3.1.4.17) (DPDE2) (PDE46) 3.319 2 PDE7B_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 7B (EC 3.1.4.17) 3.186 1 SCN8A_HUMAN Sodium channel protein type 8 subunit alpha (Sodium channel protein type VIII subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.6) 3.017 1 PDE1B_HUMAN Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (Cam-PDE 1B) (EC 3.1.4.17) (63 kDa Cam-PDE) 2.86 3 RENI_HUMAN Renin (EC 3.4.23.15) (Angiotensinogenase) 2.691 2 MUTA_HUMAN Methylmalonyl-CoA mutase, mitochondrial (MCM) (EC 5.4.99.2) (Methylmalonyl-CoA isomerase) 2.691 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 2.682 2 ENPP1_HUMAN Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (E-NPP 1) (Phosphodiesterase I/nucleotide pyrophosphatase 1) (Plasma-cell membrane glycoprotein PC-1) (Membrane component chromosome 6 surface marker 1) [Includes: Alkaline phosphodiesterase I (EC 3.1.4.1), Nucleotide pyrophosphatase (NPPase) (EC 3.6.1.9)] 2.574 27 SCN5A_HUMAN Sodium channel protein type 5 subunit alpha (Sodium channel protein type V subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.5) (Sodium channel protein cardiac muscle subunit alpha) (HH1) 2.574 1 SCN4A_HUMAN Sodium channel protein type 4 subunit alpha (Sodium channel protein type IV subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.4) (Sodium channel protein skeletal muscle subunit alpha) (SkM1) 2.574 14 SC10A_HUMAN nil 2.574 2 SCN9A_HUMAN Sodium channel protein type 9 subunit alpha (Sodium channel protein type IX subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.7) (Neuroendocrine sodium channel) (hNE-Na) (Peripheral sodium channel 1) (PN1) 2.574 1 SCN3A_HUMAN Sodium channel protein type 3 subunit alpha (Sodium channel protein type III subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.3) (Sodium channel protein brain III subunit alpha) (Voltage-gated sodium channel subtype III) 2.574 1 SCN2A_HUMAN Sodium channel protein type 2 subunit alpha (Sodium channel protein type II subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.2) (Sodium channel protein brain II subunit alpha) (HBSC II) 2.574 6 SCN1A_HUMAN Sodium channel protein type 1 subunit alpha (Sodium channel protein type I subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.1) (Sodium channel protein brain I subunit alpha) 2.565 1 CCND1_HUMAN G1/S-specific cyclin-D1 (PRAD1 oncogene) (B-cell lymphoma 1 protein) (BCL-1) (BCL-1 oncogene) 2.448 1 MEFV_HUMAN Pyrin (Marenostrin) 2.422 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 2.422 42 PGH2_HUMAN Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (Prostaglandin-endoperoxide synthase 2) (Prostaglandin H2 synthase 2) (PGH synthase 2) (PGHS-2) (PHS II) 2.422 35 PGH1_HUMAN Prostaglandin G/H synthase 1 (EC 1.14.99.1) (Cyclooxygenase-1) (COX-1) (Prostaglandin-endoperoxide synthase 1) (Prostaglandin H2 synthase 1) (PGH synthase 1) (PGHS-1) (PHS 1) 2.353 4 RIR1_HUMAN Ribonucleoside-diphosphate reductase large subunit (EC 1.17.4.1) (Ribonucleoside-diphosphate reductase subunit M1) (Ribonucleotide reductase large subunit) 2.312 59 ALBU_HUMAN Serum albumin 2.303 1 Q96S41_HUMAN nil 2.284 3 TPH1_HUMAN Tryptophan 5-hydroxylase 1 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 1) 2.284 11 PH4H_HUMAN Phenylalanine-4-hydroxylase (PAH) (EC 1.14.16.1) (Phe-4-monooxygenase) 2.284 1 TPH2_HUMAN Tryptophan 5-hydroxylase 2 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 2) (Neuronal tryptophan hydroxylase) 2.25 3 TRI13_HUMAN Tripartite motif-containing protein 13 (Ret finger protein 2) (Putative tumor suppressor RFP2) (Leukemia-associated protein 5) (B-cell chronic lymphocytic leukemia tumor suppressor Leu5) (RING finger protein 77) 2.209 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 2.143 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 2.092 1 MUC2_HUMAN Mucin-2 (MUC-2) (Intestinal mucin-2) 1.925 3 AOC3_HUMAN Membrane primary amine oxidase (EC 1.4.3.21) (Copper amine oxidase) (Semicarbazide-sensitive amine oxidase) (SSAO) (Vascular adhesion protein 1) (VAP-1) (HPAO) 1.925 2 ABP1_HUMAN Amiloride-sensitive amine oxidase [copper-containing] (Diamine oxidase) (DAO) (EC 1.4.3.22) (Amiloride-binding protein) (ABP) (Histaminase) (Kidney amine oxidase) (KAO) 1.862 1 JAD1D_HUMAN nil 1.843 2 GCH1_HUMAN GTP cyclohydrolase 1 (EC 3.5.4.16) (GTP cyclohydrolase I) (GTP-CH-I) 1.823 4 NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (EC 1.10.99.2) (NRH dehydrogenase [quinone] 2) (NRH:quinone oxidoreductase 2) (Quinone reductase 2) (QR2) 1.823 8 NQO1_HUMAN NAD(P)H dehydrogenase [quinone] 1 (EC 1.6.5.2) (Quinone reductase 1) (QR1) (NAD(P)H:quinone oxidoreductase 1) (DT-diaphorase) (DTD) (Azoreductase) (Phylloquinone reductase) (Menadione reductase) 1.813 5 KCNA1_HUMAN Potassium voltage-gated channel subfamily A member 1 (Voltage-gated potassium channel subunit Kv1.1) (Voltage-gated K(+) channel HuKI) (Voltage-gated potassium channel HBK1) 1.777 1 FTHFD_HUMAN 10-formyltetrahydrofolate dehydrogenase (10-FTHFDH) (EC 1.5.1.6) (Aldehyde dehydrogenase family 1 member L1) 1.775 1 ARF4_HUMAN ADP-ribosylation factor 4 1.775 1 ARL5A_HUMAN ADP-ribosylation factor-like protein 5A 1.757 1 PSB5_HUMAN Proteasome subunit beta type-5 (EC 3.4.25.1) (Proteasome epsilon chain) (Macropain epsilon chain) (Multicatalytic endopeptidase complex epsilon chain) (Proteasome subunit X) (Proteasome chain 6) (Proteasome subunit MB1) 1.757 1 PSB1_HUMAN Proteasome subunit beta type-1 (EC 3.4.25.1) (Proteasome component C5) (Macropain subunit C5) (Multicatalytic endopeptidase complex subunit C5) (Proteasome gamma chain) 1.757 1 PSB2_HUMAN Proteasome subunit beta type-2 (EC 3.4.25.1) (Proteasome component C7-I) (Macropain subunit C7-I) (Multicatalytic endopeptidase complex subunit C7-I) 1.74 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 1.708 2 SL9A1_HUMAN Sodium/hydrogen exchanger 1 (Na(+)/H(+) exchanger 1) (NHE-1) (Solute carrier family 9 member 1) (Na(+)/H(+) antiporter, amiloride-sensitive) (APNH) 1.688 1 FMT_HUMAN Methionyl-tRNA formyltransferase, mitochondrial (MtFMT) (EC 2.1.2.9) 1.656 1 MAP2_HUMAN Microtubule-associated protein 2 (MAP-2) 1.629 1 KCNC4_HUMAN Potassium voltage-gated channel subfamily C member 4 (Voltage-gated potassium channel subunit Kv3.4) (KSHIIIC) 1.611 1 PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) (Protein-tyrosine phosphatase 2C) (PTP-2C) (Protein-tyrosine phosphatase 1D) (PTP-1D) (SH-PTP3) (SH-PTP2) (SHP-2) (Shp2) 1.608 1 ENPL_HUMAN Endoplasmin (Heat shock protein 90 kDa beta member 1) (94 kDa glucose-regulated protein) (GRP-94) (gp96 homolog) (Tumor rejection antigen 1) 1.608 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 1.608 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 1.607 2 IF4E_HUMAN Eukaryotic translation initiation factor 4E (eIF-4E) (eIF4E) (mRNA cap-binding protein) (eIF-4F 25 kDa subunit) 1.599 4 TY3H_HUMAN Tyrosine 3-monooxygenase (EC 1.14.16.2) (Tyrosine 3-hydroxylase) (TH) 1.573 3 RAC1_HUMAN Ras-related C3 botulinum toxin substrate 1 (p21-Rac1) (Ras-like protein TC25) (Cell migration-inducing gene 5 protein) 1.573 1 RASH_HUMAN GTPase HRas (Transforming protein p21) (p21ras) (H-Ras-1) (c-H-ras) (Ha-Ras) [Cleaved into: GTPase HRas, N-terminally processed] 1.573 2 RAB9_HUMAN nil 1.573 3 RHOA_HUMAN Transforming protein RhoA (Rho cDNA clone 12) (h12) 1.573 2 RAP2A_HUMAN Ras-related protein Rap-2a (RbBP-30) 1.554 1 TGM1_HUMAN Protein-glutamine gamma-glutamyltransferase K (EC 2.3.2.13) (Transglutaminase K) (TGase K) (TG(K)) (TGK) (Transglutaminase-1) (TGase-1) (Epidermal TGase) 1.554 1 TGM4_HUMAN Protein-glutamine gamma-glutamyltransferase 4 (EC 2.3.2.13) (Transglutaminase-4) (TGase-4) (Prostate transglutaminase) (Transglutaminase P) (TGase P) (TG(P)) (TGP) (Prostate-specific transglutaminase) (Fibrinoligase) 1.554 1 TGM7_HUMAN Protein-glutamine gamma-glutamyltransferase Z (Transglutaminase Z) (TGase Z) (TG(Z)) (TGZ) (EC 2.3.2.13) (Transglutaminase-7) (TGase-7) 1.554 1 TGM3L_HUMAN Protein-glutamine gamma-glutamyltransferase 6 (EC 2.3.2.13) (Transglutaminase-6) (TGase-6) (Transglutaminase-3-like) (TGase-3-like) (Transglutaminase Y) (TGase Y) 1.554 5 TGM3_HUMAN Protein-glutamine gamma-glutamyltransferase E (EC 2.3.2.13) (Transglutaminase E) (TGase E) (TG(E)) (TGE) (Transglutaminase-3) (TGase-3) [Cleaved into: Protein-glutamine gamma-glutamyltransferase E 50 kDa non-catalytic chain, Protein-glutamine gamma-glutamyltransferase E 27 kDa catalytic chain] 1.554 1 TGM5_HUMAN Protein-glutamine gamma-glutamyltransferase 5 (EC 2.3.2.13) (Transglutaminase-5) (TGase-5) (Transglutaminase X) (TGase X) (TG(X)) (TGX) 1.554 2 TGM2_HUMAN Protein-glutamine gamma-glutamyltransferase 2 (EC 2.3.2.13) (Tissue transglutaminase) (Transglutaminase C) (TGase C) (TG(C)) (TGC) (Transglutaminase-2) (TGase-2) (Transglutaminase H) (TGase H) 1.554 3 F13A_HUMAN Coagulation factor XIII A chain (Coagulation factor XIIIa) (EC 2.3.2.13) (Protein-glutamine gamma-glutamyltransferase A chain) (Transglutaminase A chain) 1.551 1 OPSD_HUMAN Rhodopsin (Opsin-2) #### component 24: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.279 2 SUB60 >= 1 Co 0.17 5 SUB172 >= 5 any ring size 5 0.128 212 SUB686 O=C-C-C-C-N 0.114 57 SUB337 C(~C)(~C)(~C)(~N) 0.097 197 SUB694 O=C-C-C-C-C-O 0.096 1 SUB42 >= 1 K 0.09 117 SUB706 O=C-C-C-C-C(O)-C 0.081 59 SUB781 CC1CCC(Cl)CC1 0.078 198 SUB38 >= 1 Cl 0.078 259 SUB485 N-C:N:C 0.078 283 SUB380 C(~N)(:N) 0.078 117 SUB714 Cc1ccc(C)cc1 0.077 366 SUB354 C(~C)(~S) 0.076 203 SUB508 C-C-S-C 0.072 169 SUB592 Cl-C-C-C-C 0.072 199 SUB533 S-C:C-[#1] 0.072 171 SUB551 Cl-C-C-C 0.071 206 SUB413 S(~C)(~C) 0.07 232 SUB756 Cc1c(C)cccc1 0.07 49 SUB514 S:C:C-[#1] 0.069 190 SUB587 C-S-C-C-C 0.069 8 SUB763 Oc1c(S)cccc1 0.069 8 SUB535 S-C:C-O 0.068 194 SUB295 C-Cl 0.068 54 SUB718 Cc1ccc(Cl)cc1 0.067 9 SUB826 OC1C(S)CCCC1 0.067 167 SUB379 C(~N)(:C)(:N) 0.066 192 SUB538 O=C-C-O 0.066 240 SUB390 C(:N)(:N) 0.066 229 SUB573 N:C:N:C 0.066 192 SUB463 O-C-C=O 0.066 233 SUB505 N:C:N-C 0.065 120 SUB501 C-S-C:C 0.064 188 SUB343 C(~C)(~Cl) 0.062 222 SUB384 C(~S)(:C) 0.06 10 SUB805 OC1CC(S)CCC1 0.06 320 SUB492 C-N:C-[#1] 0.06 162 SUB363 C(~Cl)(:C) 0.06 1 SUB137 >= 2 any ring size 4 0.06 10 SUB742 Oc1cc(S)ccc1 0.06 1 SUB140 >= 2 saturated or aromatic heteroatom-containing ring size 4 0.06 305 SUB597 N=C-N-C-C 0.059 666 SUB529 [#1]-N-C-[#1] 0.059 157 SUB599 Cl-C:C:C-C 0.059 49 SUB472 S:C:C:C 0.059 234 SUB820 CC1C(O)CCCC1 0.059 159 SUB502 Cl-C:C-C 0.059 283 SUB675 N-C-N-C:C 0.057 387 SUB294 C-S 0.057 156 SUB504 Cl-C:C-[#1] 0.055 148 SUB735 Cc1cc(C)ccc1 0.054 147 SUB659 C-C-S-C-C 0.054 357 SUB522 C:N-C-[#1] 0.053 220 SUB532 S-C:C-C 0.053 418 SUB34 >= 1 S 0.051 12 SUB867 OC1C(O)CCC1 0.05 90 SUB606 O=C-C-O-C 0.05 335 SUB374 C(~H)(:N) 0.048 1834 SUB1 >= 4 H 0.048 78 SUB611 C-O-C-O-C 0.048 185 SUB350 C(~C)(~H)(~S) 0.047 346 SUB819 CC1C(C)CCCC1 0.046 419 SUB537 O=C-C-N 0.045 736 SUB698 C-C-C-C-C-C(C)-C 0.045 260 SUB439 C(-C)(-N)(=N) 0.045 1266 SUB346 C(~C)(~H)(~N) 0.045 330 SUB778 CC1CCC(O)CC1 0.044 33 SUB293 C-P 0.044 5 SUB562 Cl-C-C=O 0.044 86 SUB422 C=S 0.043 51 SUB18 >= 8 N 0.043 261 SUB777 CC1CCC(C)CC1 0.043 377 SUB605 C-O-C-C:C 0.042 70 SUB481 C:S:C-C 0.042 566 SUB193 >= 3 any ring size 6 0.042 333 SUB682 O-C-C-C-C-O 0.042 272 SUB799 CC1CC(O)CCC1 0.042 117 SUB360 C(~C)(:N)(:N) 0.042 52 SUB802 CC1CC(Cl)CCC1 0.042 29 SUB610 Cl-C-C-N-C 0.041 411 SUB598 O=C-C-C:C 0.04 1324 SUB366 C(~H)(~N) 0.04 80 SUB688 O=C-C-C-C=O 0.04 13 SUB630 S-C:C:C-N 0.039 673 SUB182 >= 1 saturated or aromatic heteroatom-containing ring size 6 0.039 353 SUB448 C(-H)(=N) 0.039 96 SUB695 O=C-C-C-C-C=O 0.039 359 SUB494 O=C-C:C 0.039 803 SUB258 >= 2 aromatic rings 0.038 122 SUB188 >= 2 saturated or aromatic nitrogen-containing ring size 6 0.038 14 SUB784 OC1CCC(S)CC1 0.038 14 SUB721 Oc1ccc(S)cc1 0.037 208 SUB369 C(~H)(~S) 0.037 324 SUB624 O=C-C:C-C 0.036 328 SUB590 C-C:C-O-C 0.036 330 SUB566 C:C-O-C 0.036 612 SUB656 O-C-C-C:C 0.036 3 SUB66 >= 1 As 0.036 328 SUB627 C-O-C:C-C 0.036 688 SUB187 >= 2 saturated or aromatic carbon-only ring size 6 # positive weight on protein domain 0.167 2 PF01122 Eukaryotic cobalamin-binding protein 0.154 1 PF00186 Dihydrofolate reductase 0.148 9 PF00497 Bacterial extracellular solute-binding proteins, family 3 0.134 3 PF00102 Protein-tyrosine phosphatase 0.133 2 PF02310 B12 binding domain 0.133 1 PF03073 TspO/MBR family 0.127 2 PF00191 Annexin 0.123 18 PF00060 Ligand-gated ion channel 0.118 1 PF01923 Cobalamin adenosyltransferase 0.118 1 PF01642 Methylmalonyl-CoA mutase 0.118 1 PF03308 ArgK protein 0.112 3 PF10565 N-methyl D-aspartate receptor 2B3 C-terminus 0.111 14 PF00324 Amino acid permease 0.105 3 PF08403 Amino acid permease N-terminal 0.091 10 PF00664 ABC transporter transmembrane region 0.09 4 PF03098 Animal haem peroxidase 0.088 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.088 1 PF12497 Estrogen receptor beta 0.082 11 PF00018 SH3 domain 0.073 31 PF01094 Receptor family ligand binding region 0.071 13 PF00005 ABC transporter 0.071 3 PF02574 Homocysteine S-methyltransferase 0.07 1 PF02965 Vitamin B12 dependent methionine synthase, activation domain 0.07 1 PF02607 B12 binding domain 0.07 1 PF00809 Pterin binding enzyme 0.069 9 PF00209 Sodium:neurotransmitter symporter family 0.067 4 PF00431 CUB domain 0.063 1 PF01735 Lysophospholipase catalytic domain 0.062 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.062 2 PF03522 K-Cl Co-transporter type 1 (KCC1), 0.061 2 PF08919 F-actin binding 0.061 2 PF11825 Protein of unknown function (DUF3345), 0.06 8 PF00413 Matrixin 0.059 1 PF02155 Glucocorticoid receptor 0.058 18 PF00017 SH2 domain 0.056 8 PF00079 Serpin (serine protease inhibitor), 0.054 7 PF00045 Hemopexin 0.054 7 PF01471 Putative peptidoglycan binding domain 0.046 6 PF00168 C2 domain 0.043 1 PF12179 I-kappa-kinase-beta NEMO binding domain 0.042 2 PF02773 S-adenosylmethionine synthetase, C-terminal domain 0.042 1 PF00348 Polyprenyl synthetase 0.042 2 PF02772 S-adenosylmethionine synthetase, central domain 0.042 2 PF00438 S-adenosylmethionine synthetase, N-terminal domain 0.042 1 PF10562 Calmodulin-binding domain C0 of NMDA receptor NR1 subunit 0.042 3 PF00167 Fibroblast growth factor 0.041 1 PF01404 Ephrin receptor ligand binding domain 0.041 19 PF00155 Aminotransferase class I and II 0.041 1 PF00536 SAM domain (Sterile alpha motif), 0.04 18 PF00043 Glutathione S-transferase, C-terminal domain 0.039 26 PF00105 Zinc finger, C4 type (two domains), 0.039 2 PF01063 Aminotransferase class IV 0.039 19 PF02798 Glutathione S-transferase, N-terminal domain 0.039 10 PF07645 Calcium-binding EGF domain 0.039 1 PF00733 Asparagine synthase 0.039 3 PF01590 GAF domain 0.038 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.037 43 PF00069 Protein kinase domain 0.037 3 PF00310 Glutamine amidotransferases class-II 0.037 5 PF00571 CBS domain 0.036 1 PF01035 6-O-methylguanine DNA methyltransferase, DNA binding domain 0.036 1 PF02870 6-O-methylguanine DNA methyltransferase, ribonuclease-like domain 0.036 1 PF02159 Oestrogen receptor 0.034 1 PF07970 Endoplasmic reticulum vesicle transporter 0.034 1 PF00134 Cyclin, N-terminal domain 0.034 1 PF02984 Cyclin, C-terminal domain 0.034 1 PF12126 Protein of unknown function (DUF3583), 0.033 2 PF01770 Reduced folate carrier 0.033 2 PF00930 Dipeptidyl peptidase IV (DPP IV), N-terminal region 0.031 6 PF00433 Protein kinase C terminal domain 0.031 6 PF00202 Aminotransferase class-III 0.03 6 PF00858 Amiloride-sensitive sodium channel 0.029 1 PF00385 chromo (CHRromatin Organisation MOdifier), domain 0.029 3 PF00156 Phosphoribosyl transferase domain 0.029 1 PF04321 RmlD substrate binding domain 0.028 6 PF00041 Fibronectin type III domain 0.028 1 PF01536 Adenosylmethionine decarboxylase 0.026 2 PF02864 STAT protein, DNA binding domain 0.026 9 PF10613 Ligated ion channel L-glutamate- and glycine-binding site 0.026 2 PF02865 STAT protein, protein interaction domain 0.026 2 PF01017 STAT protein, all-alpha domain 0.025 7 PF00375 Sodium:dicarboxylate symporter family 0.025 4 PF01477 PLAT/LH2 domain 0.024 1 PF00342 Phosphoglucose isomerase 0.024 2 PF00176 SNF2 family N-terminal domain 0.024 5 PF03765 CRAL/TRIO, N-terminus 0.024 5 PF00650 CRAL/TRIO domain 0.023 1 PF00958 GMP synthase C terminal domain 0.023 1 PF00489 Interleukin-6/G-CSF/MGF family 0.022 3 PF02852 Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain 0.022 4 PF00757 Furin-like cysteine rich region 0.022 4 PF01030 Receptor L domain 0.022 10 PF00130 Phorbol esters/diacylglycerol binding domain (C1 domain), 0.022 3 PF00271 Helicase conserved C-terminal domain 0.022 3 PF00117 Glutamine amidotransferase class-I 0.022 1 PF03917 Eukaryotic glutathione synthase, ATP binding domain 0.022 1 PF03199 Eukaryotic glutathione synthase 0.021 1 PF00033 Cytochrome b(N-terminal), /b6/petB 0.021 2 PF04960 Glutaminase 0.021 2 PF01234 NNMT/PNMT/TEMT family # high scoring drugs 10.785 8 11953898 cobalt; [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(1S)-1-methyl-2-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] phosphate; hydrate 10.187 7 5462245 cobaltic [(2S,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [1-methyl-2-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] hydrogen phosphate cyanide 8.673 1 448577 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 8.452 1 449207 (2S,3R)-2-[4-[2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 8.452 2 449205 (2S,3R)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 8.398 2 449209 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 7.018 2 5035 [6-hydroxy-2-(4-hydroxyphenyl)benzothiophen-3-yl]-[4-[2-(1-piperidyl)ethoxy]phenyl]methanone 6.535 8 3062316 N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide 6.383 11 518740 2,4,5-trioxa-1,3-diarsabicyclo[1.1.1]pentane 6.371 5 2471 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid 6.189 4 3278 2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid 6.147 1 447955 4-(2,5-dichloro-3-thienyl)pyrimidin-2-amine 6.063 1 4849 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid 5.696 1 5472 5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine 5.651 1 448436 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine 5.605 2 3339 isopropyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-propanoate 5.569 2 41867 (7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione 5.569 1 31703 (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione 5.569 2 30323 (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione 5.332 3 60606 methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate 5.212 1 60879 4-[[2-butyl-5-[3-hydroxy-3-oxo-2-(2-thienylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid 5.183 10 3488 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-benzamide 5.153 1 42890 (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione 5.046 4 2729 3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine 4.958 10 5287969 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidyl]chromen-4-one 4.952 6 24015 potassium chloride 4.92 1 60937 [(4-chlorophenyl)sulfanyl-phosphono-methyl]phosphonic acid 4.838 3 60835 (3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine 4.835 6 60854 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-indolin-2-one 4.662 1 447873 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 4.61 3 5359 2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid 4.609 3 5311507 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol 4.605 1 448572 2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide 4.584 1 2812 1-[(2-chlorophenyl)-diphenyl-methyl]imidazole 4.56 1 41744 [2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] pentanoate 4.518 2 2796 ethyl 2-(4-chlorophenoxy)-2-methyl-propanoate 4.437 1 123619 5-chloro-2-(6-methyl-3-pyridyl)-3-(4-methylsulfonylphenyl)pyridine 4.278 2 446541 (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid 4.266 3 74989 3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-naphthalene-1,2-dione 4.256 1 34698 (5R,5aR,8aR,9S)-9-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(2-thienyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-6-one 4.249 2 5281078 2-morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoate 4.227 1 5330608 4-[[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino]benzenesulfonamide 4.219 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 4.202 7 62751 1-[1-(2-thienyl)cyclohexyl]piperidine 4.185 1 5162452 4-[2-[[4-[3-(4-chlorocyclohexa-2,5-dien-1-ylidene)propylsulfanyl]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol 4.172 0 24466 5-(3,4-dichlorophenyl)-6-methyl-pyrimidine-2,4-diamine 4.148 1 2811 5-(2-chlorophenyl)-7-ethyl-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one 4.141 3 3827 otifen 4.113 0 447622 4-[4-(1-amino-1-methyl-ethyl)phenyl]-5-chloro-N-[4-(2-morpholinoethyl)phenyl]pyrimidin-2-amine 4.085 1 4993 5-(4-chlorophenyl)-6-ethyl-pyrimidine-2,4-diamine 4.051 1 441383 1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-isopropyl-piperazine 4.028 4 129211 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide 3.98 1 449366 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 3.943 1 47576 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone 3.937 2 5312154 (3Z)-3-[hydroxy-(2-pyridylamino)methylene]-2-methyl-1,1-dioxo-thieno[2,3-e]thiazin-4-one 3.897 4 39042 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methyl-propanoic acid 3.895 2 123620 (9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 3.883 3 4211 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene 3.866 1 146719 (2S)-2-amino-3-(2-thienyl)propanoic acid 3.855 1 37393 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol 3.836 1 5468 2-(5-benzoyl-2-thienyl)propanoic acid 3.822 2 4189 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole 3.805 1 172469 1-amino-4-[4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid 3.803 2 10668 N,N-dimethyl-4,4-bis(2-thienyl)but-3-en-2-amine 3.754 1 107971 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one 3.727 3 1130 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol 3.724 1 448171 1-tert-butyl-3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-1-ium-4-amine 3.706 1 121938 8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine 3.648 1 124087 loratadine 3.598 1 2717 2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one 3.576 1 969472 [(7S)-6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 3.576 1 5735 [6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 3.572 1 446753 6-[(Z)-2-(2,5-dimethoxyphenyl)vinyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine 3.569 1 16131215 relix 3.544 1 447905 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetic acid 3.543 1 3261 8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 3.525 3 3559 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)butan-1-one 3.508 1 5287429 5-[[4-[[(1S)-1-acetyl-3-hydroxy-3-oxo-propyl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxy-benzoic acid 3.466 1 448942 (3R)-3-phenyl-3-[[4-[4-(4-pyridyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid 3.459 2 53001 4-(2-imidazol-1-ylethoxy)benzoic acid 3.441 2 27686 5-[3-(2-carboxy-4-oxo-chromen-6-yl)oxy-2-hydroxy-propoxy]-4-oxo-chromene-2-carboxylic acid 3.432 2 6729 1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)-phenyl-methyl]piperazine 3.415 2 68617 (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-tetralin-1-amine 3.397 1 4034 1-[(4-chlorophenyl)-phenyl-methyl]-4-(m-tolylmethyl)piperazine 3.39 1 9565 N-[5-(2-methoxyethoxy)pyrimidin-2-yl]benzenesulfonamide 3.386 8 3878 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine 3.38 3 104865 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide 3.358 2 208908 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine 3.353 1 5287989 5-chloro-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine 3.333 1 5288814 (3R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carbohydroxamic acid 3.299 2 3952261 4-methoxybenzenesulfinate 3.288 2 5210 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethyl-butan-1-amine 3.287 1 5280805 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one 3.286 1 5556 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 3.285 2 2284 4-amino-3-(4-chlorophenyl)butanoic acid 3.276 1 4316 N2-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide 3.272 3 5280961 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one 3.268 2 5070 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine 3.261 2 16129715 Unknown 3.249 2 55283 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one # high scoring proteins 13.026 3 METH_HUMAN Methionine synthase (EC 2.1.1.13) (5-methyltetrahydrofolate--homocysteine methyltransferase) (Vitamin-B12 dependent methionine synthase) (MS) 8.017 2 MUTA_HUMAN Methylmalonyl-CoA mutase, mitochondrial (MCM) (EC 5.4.99.2) (Methylmalonyl-CoA isomerase) 5.922 4 NMDE3_HUMAN Glutamate [NMDA] receptor subunit epsilon-3 (N-methyl D-aspartate receptor subtype 2C) (NMDAR2C) (NR2C) 5.922 6 NMDE1_HUMAN Glutamate [NMDA] receptor subunit epsilon-1 (N-methyl D-aspartate receptor subtype 2A) (NMDAR2A) (NR2A) (hNR2A) 5.922 6 NMDE2_HUMAN Glutamate [NMDA] receptor subunit epsilon-2 (N-methyl D-aspartate receptor subtype 2B) (NMDAR2B) (NR2B) (N-methyl-D-aspartate receptor subunit 3) (hNR3) (NR3) 5.81 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 5.05 4 NMDZ1_HUMAN Glutamate [NMDA] receptor subunit zeta-1 (N-methyl-D-aspartate receptor subunit NR1) (NMD-R1) 5.036 19 BZRP_HUMAN nil 4.458 2 TCO1_HUMAN Transcobalamin-1 (TC-1) (Transcobalamin I) (TC I) (TCI) 4.458 2 TCO2_HUMAN Transcobalamin-2 (TC-2) (Transcobalamin II) (TC II) (TCII) 4.455 2 MMAA_HUMAN Methylmalonic aciduria type A protein, mitochondrial 4.455 2 MMAB_HUMAN Cob(I)yrinic acid a,c-diamide adenosyltransferase, mitochondrial (EC 2.5.1.17) (Cob(I)alamin adenosyltransferase) (Methylmalonic aciduria type B protein) 4.219 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 3.98 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 3.91 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 3.506 2 EPHA2_HUMAN Ephrin type-A receptor 2 (EC 2.7.10.1) (Tyrosine-protein kinase receptor ECK) (Epithelial cell kinase) 3.47 1 GRID1_HUMAN Glutamate receptor delta-1 subunit (GluR delta-1 subunit) 3.47 4 NMDE4_HUMAN Glutamate [NMDA] receptor subunit epsilon-4 (N-methyl D-aspartate receptor subtype 2D) (NMDAR2D) (NR2D) (EB11) 3.47 1 GRID2_HUMAN Glutamate receptor delta-2 subunit (GluR delta-2 subunit) 3.431 1 PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) (Protein-tyrosine phosphatase 2C) (PTP-2C) (Protein-tyrosine phosphatase 1D) (PTP-1D) (SH-PTP3) (SH-PTP2) (SHP-2) (Shp2) 3.415 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 3.415 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 3.415 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 3.395 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 3.395 1 ANXA3_HUMAN Annexin A3 (Annexin-3) (Annexin III) (Lipocortin III) (Placental anticoagulant protein III) (PAP-III) (35-alpha calcimedin) (Inositol 1,2-cyclic phosphate 2-phosphohydrolase) 3.335 2 METK1_HUMAN S-adenosylmethionine synthetase isoform type-1 (AdoMet synthetase 1) (EC 2.5.1.6) (Methionine adenosyltransferase 1) (MAT 1) (Methionine adenosyltransferase I/III) (MAT-I/III) 3.335 2 METK2_HUMAN S-adenosylmethionine synthetase isoform type-2 (AdoMet synthetase 2) (EC 2.5.1.6) (Methionine adenosyltransferase 2) (MAT 2) (Methionine adenosyltransferase II) (MAT-II) 3.104 8 PA24A_HUMAN Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase), Lysophospholipase (EC 3.1.1.5)] 3.085 2 ABL2_HUMAN Tyrosine-protein kinase ABL2 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 2) (Abelson-related gene protein) (Tyrosine-protein kinase ARG) 3.085 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 2.966 4 NMD3B_HUMAN Glutamate [NMDA] receptor subunit 3B (N-methyl-D-aspartate receptor subtype 3B) (NMDAR3B) (NR3B) 2.966 17 NMD3A_HUMAN Glutamate [NMDA] receptor subunit 3A (N-methyl-D-aspartate receptor subtype 3A) (NMDAR3A) (NR3A) (NMDAR-L) 2.91 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 2.806 2 PYR1_HUMAN CAD protein [Includes: Glutamine-dependent carbamoyl-phosphate synthase (EC 6.3.5.5), Aspartate carbamoyltransferase (EC 2.1.3.2), Dihydroorotase (EC 3.5.2.3)] 2.793 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 2.772 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 2.772 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 2.73 1 MMP16_HUMAN Matrix metalloproteinase-16 (MMP-16) (EC 3.4.24.-) (Membrane-type matrix metalloproteinase 3) (MT-MMP 3) (MTMMP3) (Membrane-type-3 matrix metalloproteinase) (MT3-MMP) (MT3MMP) (MMP-X2) 2.679 3 MGMT_HUMAN Methylated-DNA--protein-cysteine methyltransferase (EC 2.1.1.63) (6-O-methylguanine-DNA methyltransferase) (MGMT) (O-6-methylguanine-DNA-alkyltransferase) 2.558 1 STAT1_HUMAN Signal transducer and activator of transcription 1-alpha/beta (Transcription factor ISGF-3 components p91/p84) 2.558 1 STA5B_HUMAN Signal transducer and activator of transcription 5B 2.529 1 CCND1_HUMAN G1/S-specific cyclin-D1 (PRAD1 oncogene) (B-cell lymphoma 1 protein) (BCL-1) (BCL-1 oncogene) 2.335 14 MMP3_HUMAN Stromelysin-1 (SL-1) (EC 3.4.24.17) (Matrix metalloproteinase-3) (MMP-3) (Transin-1) 2.335 7 MMP13_HUMAN Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13) 2.335 6 MMP12_HUMAN Macrophage metalloelastase (MME) (EC 3.4.24.65) (Matrix metalloproteinase-12) (MMP-12) (Macrophage elastase) (ME) (hME) 2.335 6 MMP8_HUMAN Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL) 2.272 5 ASNS_HUMAN Asparagine synthetase [glutamine-hydrolyzing] (EC 6.3.5.4) (Glutamine-dependent asparagine synthetase) (Cell cycle control protein TS11) 2.201 1 CHD1_HUMAN Chromodomain-helicase-DNA-binding protein 1 (CHD-1) (EC 3.6.1.-) (ATP-dependent helicase CHD1) 2.186 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 2.186 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 2.158 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 1.929 1 GRIK3_HUMAN Glutamate receptor, ionotropic kainate 3 (Glutamate receptor 7) (GluR-7) (GluR7) (Excitatory amino acid receptor 5) (EAA5) 1.929 1 GRIA3_HUMAN Glutamate receptor 3 (GluR-3) (GluR-C) (GluR-K3) (Glutamate receptor ionotropic, AMPA 3) (AMPA-selective glutamate receptor 3) 1.929 1 GRIA4_HUMAN Glutamate receptor 4 (GluR-4) (GluR4) (GluR-D) (Glutamate receptor ionotropic, AMPA 4) (AMPA-selective glutamate receptor 4) 1.929 1 GRIK4_HUMAN Glutamate receptor, ionotropic kainate 4 (Glutamate receptor KA-1) (KA1) (Excitatory amino acid receptor 1) (EAA1) 1.929 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 1.929 1 GRIK2_HUMAN Glutamate receptor, ionotropic kainate 2 (Glutamate receptor 6) (GluR-6) (GluR6) (Excitatory amino acid receptor 4) (EAA4) 1.929 7 GRIA1_HUMAN Glutamate receptor 1 (GluR-1) (GluR-A) (GluR-K1) (Glutamate receptor ionotropic, AMPA 1) (AMPA-selective glutamate receptor 1) 1.929 2 GRIK1_HUMAN Glutamate receptor, ionotropic kainate 1 (Glutamate receptor 5) (GluR-5) (GluR5) (Excitatory amino acid receptor 3) (EAA3) 1.929 1 GRIA2_HUMAN Glutamate receptor 2 (GluR-2) (GluR-B) (GluR-K2) (Glutamate receptor ionotropic, AMPA 2) (AMPA-selective glutamate receptor 2) 1.929 1 GRIK5_HUMAN Glutamate receptor, ionotropic kainate 5 (Glutamate receptor KA-2) (KA2) (Excitatory amino acid receptor 2) (EAA2) 1.915 6 MMP9_HUMAN Matrix metalloproteinase-9 (MMP-9) (EC 3.4.24.35) (92 kDa type IV collagenase) (92 kDa gelatinase) (Gelatinase B) (GELB) [Cleaved into: 67 kDa matrix metalloproteinase-9, 82 kDa matrix metalloproteinase-9] 1.915 3 MMP2_HUMAN 72 kDa type IV collagenase (EC 3.4.24.24) (72 kDa gelatinase) (Matrix metalloproteinase-2) (MMP-2) (Gelatinase A) (TBE-1) [Cleaved into: PEX] 1.842 2 IKKB_HUMAN Inhibitor of nuclear factor kappa-B kinase subunit beta (I-kappa-B-kinase beta) (IkBKB) (IKK-beta) (IKK-B) (EC 2.7.11.10) (I-kappa-B kinase 2) (IKK2) (Nuclear factor NF-kappa-B inhibitor kinase beta) (NFKBIKB) 1.829 23 MDR1_HUMAN Multidrug resistance protein 1 (EC 3.6.3.44) (ATP-binding cassette sub-family B member 1) (P-glycoprotein 1) (CD antigen CD243) 1.829 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 1.829 1 MRP4_HUMAN Multidrug resistance-associated protein 4 (ATP-binding cassette sub-family C member 4) (MRP/cMOAT-related ABC transporter) (Multi-specific organic anion transporter B) (MOAT-B) 1.829 2 CFTR_HUMAN Cystic fibrosis transmembrane conductance regulator (CFTR) (Channel conductance-controlling ATPase) (EC 3.6.3.49) (cAMP-dependent chloride channel) (ATP-binding cassette transporter sub-family C member 7) 1.829 1 TAP1_HUMAN Antigen peptide transporter 1 (APT1) (Peptide transporter TAP1) (ATP-binding cassette sub-family B member 2) (Peptide supply factor 1) (Peptide transporter PSF1) (PSF-1) (Peptide transporter involved in antigen processing 1) (Really interesting new gene 4 protein) 1.829 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 1.829 5 MRP2_HUMAN Canalicular multispecific organic anion transporter 1 (ATP-binding cassette sub-family C member 2) (Multidrug resistance-associated protein 2) (Canalicular multidrug resistance protein) 1.829 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 1.829 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 1.829 1 MRP3_HUMAN Canalicular multispecific organic anion transporter 2 (ATP-binding cassette sub-family C member 3) (Multidrug resistance-associated protein 3) (Multi-specific organic anion transporter D) (MOAT-D) 1.807 2 C1S_HUMAN Complement C1s subcomponent (EC 3.4.21.42) (Complement component 1 subcomponent s) (C1 esterase) [Cleaved into: Complement C1s subcomponent heavy chain, Complement C1s subcomponent light chain] 1.807 2 C1R_HUMAN Complement C1r subcomponent (EC 3.4.21.41) (Complement component 1 subcomponent r) [Cleaved into: Complement C1r subcomponent heavy chain, Complement C1r subcomponent light chain] 1.793 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 1.793 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 1.714 2 CUBN_HUMAN Cubilin (Intrinsic factor-cobalamin receptor) (Intrinsic factor-vitamin B12 receptor) (460 kDa receptor) (Intestinal intrinsic factor receptor) 1.692 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 1.692 35 PGH1_HUMAN Prostaglandin G/H synthase 1 (EC 1.14.99.1) (Cyclooxygenase-1) (COX-1) (Prostaglandin-endoperoxide synthase 1) (Prostaglandin H2 synthase 1) (PGH synthase 1) (PGHS-1) (PHS 1) 1.692 42 PGH2_HUMAN Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (Prostaglandin-endoperoxide synthase 2) (Prostaglandin H2 synthase 2) (PGH synthase 2) (PGHS-2) (PHS II) 1.672 2 KPCA_HUMAN Protein kinase C alpha type (PKC-alpha) (PKC-A) (EC 2.7.11.13) 1.672 1 KPCB_HUMAN Protein kinase C beta type (PKC-beta) (PKC-B) (EC 2.7.11.13) 1.624 4 GSHB_HUMAN Glutathione synthetase (GSH synthetase) (GSH-S) (EC 6.3.2.3) (Glutathione synthase) 1.6 1 CYB_HUMAN Cytochrome b (Ubiquinol-cytochrome-c reductase complex cytochrome b subunit) (Cytochrome b-c1 complex subunit 3) (Complex III subunit 3) (Complex III subunit III) 1.586 6 FPPS_HUMAN Farnesyl pyrophosphate synthase (FPP synthase) (FPS) (Farnesyl diphosphate synthase) [Includes: Dimethylallyltranstransferase (EC 2.5.1.1), Geranyltranstransferase (EC 2.5.1.10)] 1.532 3 BHMT_HUMAN nil 1.532 1 BHMT2_HUMAN Betaine--homocysteine S-methyltransferase 2 (EC 2.1.1.5) 1.52 2 KIF1A_HUMAN Kinesin-like protein KIF1A (Axonal transporter of synaptic vesicles) (Microtubule-based motor KIF1A) (Unc-104- and KIF1A-related protein) (hUnc-104) 1.439 6 SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (EC 2.7.10.2) (Proto-oncogene c-Src) (pp60c-src) (p60-Src) 1.439 1 YES_HUMAN Proto-oncogene tyrosine-protein kinase Yes (EC 2.7.10.2) (Proto-oncogene c-Yes) (p61-Yes) 1.439 1 FYN_HUMAN Tyrosine-protein kinase Fyn (EC 2.7.10.2) (Proto-oncogene c-Fyn) (p59-Fyn) (Proto-oncogene Syn) (SLK) 1.439 1 CSK_HUMAN Tyrosine-protein kinase CSK (EC 2.7.10.2) (C-Src kinase) (Protein-tyrosine kinase CYL) 1.439 3 HCK_HUMAN Tyrosine-protein kinase HCK (EC 2.7.10.2) (Hemopoietic cell kinase) (p59-HCK/p60-HCK) 1.439 7 LCK_HUMAN Tyrosine-protein kinase Lck (EC 2.7.10.2) (Proto-oncogene Lck) (Lymphocyte cell-specific protein-tyrosine kinase) (p56-LCK) (LSK) (T cell-specific protein-tyrosine kinase) 1.434 2 ENPP1_HUMAN Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (E-NPP 1) (Phosphodiesterase I/nucleotide pyrophosphatase 1) (Plasma-cell membrane glycoprotein PC-1) (Membrane component chromosome 6 surface marker 1) [Includes: Alkaline phosphodiesterase I (EC 3.1.4.1), Nucleotide pyrophosphatase (NPPase) (EC 3.6.1.9)] 1.432 4 PUR1_HUMAN Amidophosphoribosyltransferase (ATase) (EC 2.4.2.14) (Glutamine phosphoribosylpyrophosphate amidotransferase) (GPAT) 1.384 3 MPIP2_HUMAN M-phase inducer phosphatase 2 (EC 3.1.3.48) (Dual specificity phosphatase Cdc25B) 1.327 4 GUAA_HUMAN GMP synthase [glutamine-hydrolyzing] (EC 6.3.5.2) (Glutamine amidotransferase) (GMP synthetase) #### component 25: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.182 1 SUB317 F-P 0.148 20 SUB623 O=C-O-C:C 0.131 10 SUB36 >= 4 S 0.131 33 SUB293 C-P 0.119 1834 SUB1 >= 4 H 0.101 27 SUB409 O(~H)(~S) 0.099 79 SUB489 N-C=N-[#1] 0.096 192 SUB463 O-C-C=O 0.096 11 SUB45 >= 2 Br 0.096 192 SUB538 O=C-C-O 0.095 31 SUB263 >= 4 hetero-aromatic rings 0.089 189 SUB262 >= 4 aromatic rings 0.087 150 SUB315 O-P 0.087 151 SUB31 >= 1 P 0.087 150 SUB412 P(~O)(~O) 0.086 14 SUB167 >= 4 saturated or aromatic nitrogen-containing ring size 5 0.086 149 SUB457 P(-O)(=O) 0.086 149 SUB426 P=O 0.081 117 SUB706 O=C-C-C-C-C(O)-C 0.076 10 SUB742 Oc1cc(S)ccc1 0.076 10 SUB805 OC1CC(S)CCC1 0.074 90 SUB606 O=C-C-O-C 0.073 131 SUB14 >= 32 C 0.072 31 SUB160 >= 3 saturated or aromatic nitrogen-containing ring size 5 0.072 57 SUB490 N-C-S-C 0.071 150 SUB687 O=C-C-C-C-O 0.071 80 SUB423 N=N 0.068 36 SUB497 N:N-C-[#1] 0.067 322 SUB4 >= 32 H 0.067 3 SUB52 >= 1 Al 0.066 130 SUB528 C:C:N-[#1] 0.065 132 SUB400 N(~H)(:C) 0.064 25 SUB168 >= 4 saturated or aromatic heteroatom-containing ring size 5 0.062 8 SUB763 Oc1c(S)cccc1 0.062 8 SUB535 S-C:C-O 0.061 563 SUB646 O=C-N-C-C 0.06 9 SUB826 OC1C(S)CCCC1 0.06 85 SUB153 >= 2 saturated or aromatic nitrogen-containing ring size 5 0.059 181 SUB386 C(:C)(:C)(:C) 0.059 107 SUB516 N-N-C-C 0.058 117 SUB714 Cc1ccc(C)cc1 0.058 1 SUB42 >= 1 K 0.058 13 SUB630 S-C:C:C-N 0.057 8 SUB152 >= 2 saturated or aromatic carbon-only ring size 5 0.057 119 SUB301 N-N 0.055 3 SUB37 >= 8 S 0.055 6 SUB479 S-C=N-[#1] 0.054 74 SUB468 C=N-N-C 0.053 329 SUB577 N=C-C:C-[#1] 0.053 119 SUB401 N(~H)(:C)(:C) 0.053 6 SUB649 O=N-C:C-N 0.052 53 SUB487 N-C:N:N 0.051 13 SUB132 >= 1 saturated or aromatic nitrogen-containing ring size 4 0.05 99 SUB35 >= 2 S 0.05 62 SUB645 C-C=N-N-C 0.05 418 SUB17 >= 4 N 0.049 67 SUB653 O-C:C:C-N 0.049 42 SUB201 >= 4 saturated or aromatic carbon-only ring size 6 0.048 53 SUB478 N-N-C:C 0.047 12 SUB867 OC1C(O)CCC1 0.046 67 SUB518 N-N-C-N 0.046 185 SUB350 C(~C)(~H)(~S) 0.046 783 SUB634 N-C-C:C-C 0.045 25 SUB737 Cc1cc(S)ccc1 0.045 607 SUB453 C(-O)(=O) 0.045 446 SUB647 O=C-N-C-[#1] 0.045 10 SUB740 Cc1cc(Br)ccc1 0.045 10 SUB803 CC1CC(Br)CCC1 0.044 27 SUB800 CC1CC(S)CCC1 0.044 8 SUB864 CC1C(N)CCC1 0.044 330 SUB778 CC1CCC(O)CC1 0.044 474 SUB146 >= 1 saturated or aromatic nitrogen-containing ring size 5 0.043 398 SUB260 >= 3 aromatic rings 0.043 35 SUB617 C:C:N:N:C 0.043 10 SUB469 O=S-C-N 0.043 232 SUB756 Cc1c(C)cccc1 0.043 1219 SUB375 C(~H)(~H)(~H) 0.043 32 SUB165 >= 4 any ring size 5 0.042 20 SUB414 S(~C)(~H) 0.04 234 SUB820 CC1C(O)CCCC1 0.039 693 SUB381 C(~O)(~O) 0.039 1055 SUB16 >= 2 N 0.039 272 SUB799 CC1CC(O)CCC1 0.039 11 SUB208 >= 5 saturated or aromatic carbon-only ring size 6 0.038 38 SUB476 S-C=N-C 0.038 121 SUB243 >= 1 saturated or aromatic carbon-only ring size 9 0.038 47 SUB743 Oc1cc(N)ccc1 0.037 17 SUB410 O(:C)(:C) 0.036 340 SUB477 C-O-C=C 0.036 745 SUB392 N(~C)(~C)(~C) 0.036 98 SUB840 CC1CC(C)CC1 0.036 30 SUB474 S-C:N:C 0.036 44 SUB523 C-N-N-[#1] 0.036 346 SUB819 CC1C(C)CCCC1 0.035 261 SUB777 CC1CCC(C)CC1 0.035 795 SUB144 >= 1 any ring size 5 0.034 196 SUB250 >= 1 saturated or aromatic carbon-only ring size 10 0.034 434 SUB249 >= 1 any ring size 10 0.034 202 SUB194 >= 3 saturated or aromatic carbon-only ring size 6 0.033 230 SUB151 >= 2 any ring size 5 # positive weight on protein domain 0.303 2 PF08674 Acetylcholinesterase tetramerisation domain 0.264 3 PF00102 Protein-tyrosine phosphatase 0.248 3 PF00135 Carboxylesterase 0.145 27 PF00089 Trypsin 0.113 6 PF00051 Kringle domain 0.1 1 PF09396 Thrombin light chain 0.095 1 PF03073 TspO/MBR family 0.09 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.09 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.089 1 PF00348 Polyprenyl synthetase 0.084 3 PF02898 Nitric oxide synthase, oxygenase domain 0.079 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.077 1 PF01208 Uroporphyrinogen decarboxylase (URO-D), 0.071 3 PF00147 Fibrinogen beta and gamma chains, C-terminal globular domain 0.071 3 PF08702 Fibrinogen alpha/beta chain family 0.07 3 PF08403 Amino acid permease N-terminal 0.069 1 PF06628 Catalase-related immune-responsive 0.069 1 PF00199 Catalase 0.067 3 PF00167 Fibroblast growth factor 0.057 1 PF05649 Peptidase family M13 0.057 1 PF01431 Peptidase family M13 0.056 2 PF00273 Serum albumin family 0.052 5 PF00571 CBS domain 0.051 2 PF11825 Protein of unknown function (DUF3345), 0.051 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.051 14 PF00324 Amino acid permease 0.049 3 PF01401 Angiotensin-converting enzyme 0.048 5 PF00667 FAD binding domain 0.048 5 PF00258 Flavodoxin 0.048 13 PF03171 2OG-Fe(II), oxygenase superfamily 0.047 1 PF02146 Sir2 family 0.047 2 PF01126 Heme oxygenase 0.046 8 PF00079 Serpin (serine protease inhibitor), 0.044 1 PF00342 Phosphoglucose isomerase 0.043 1 PF08534 Redoxin 0.042 2 PF03522 K-Cl Co-transporter type 1 (KCC1), 0.042 2 PF00191 Annexin 0.041 1 PF01735 Lysophospholipase catalytic domain 0.041 1 PF02155 Glucocorticoid receptor 0.04 2 PF02887 Pyruvate kinase, alpha/beta domain 0.04 2 PF00224 Pyruvate kinase, barrel domain 0.04 6 PF00175 Oxidoreductase NAD-binding domain 0.039 1 PF12160 Fibrinogen alpha C domain 0.039 1 PF03002 Somatostatin/Cortistatin family 0.037 11 PF07690 Major Facilitator Superfamily 0.037 3 PF00156 Phosphoribosyl transferase domain 0.036 4 PF00042 Globin 0.036 6 PF00168 C2 domain 0.036 1 PF03404 Mo-co oxidoreductase dimerisation domain 0.036 3 PF01459 Eukaryotic porin 0.036 1 PF00174 Oxidoreductase molybdopterin binding domain 0.036 2 PF08336 Prolyl 4-Hydroxylase alpha-subunit, N-terminal region 0.035 1 PF02159 Oestrogen receptor 0.034 2 PF00024 PAN domain 0.034 18 PF00017 SH2 domain 0.033 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.032 3 PF00531 Death domain 0.032 1 PF10397 Adenylosuccinate lyase C-terminus 0.032 1 PF00821 Phosphoenolpyruvate carboxykinase 0.032 1 PF00245 Alkaline phosphatase 0.03 1 PF00094 von Willebrand factor type D domain 0.03 11 PF00018 SH3 domain 0.03 1 PF02025 Interleukin 5 0.03 1 PF08742 C8 domain 0.03 1 PF01826 Trypsin Inhibitor like cysteine rich domain 0.029 3 PF02793 Hormone receptor domain 0.029 8 PF06512 Sodium ion transport-associated 0.029 1 PF00786 P21-Rho-binding domain 0.029 10 PF00130 Phorbol esters/diacylglycerol binding domain (C1 domain), 0.029 1 PF02205 WH2 motif 0.029 1 PF00568 WH1 domain 0.029 1 PF01437 Plexin repeat 0.029 1 PF01403 Sema domain 0.029 1 PF01833 IPT/TIG domain 0.029 3 PF00002 7 transmembrane receptor (Secretin family), 0.029 1 PF00554 Rel homology domain (RHD), 0.028 2 PF00854 POT family 0.028 20 PF00067 Cytochrome P450 0.028 9 PF00107 Zinc-binding dehydrogenase 0.027 1 PF08491 Squalene epoxidase 0.027 1 PF00287 Sodium / potassium ATPase beta chain 0.026 1 PF02173 pKID domain 0.025 4 PF00217 ATP:guanido phosphotransferase, C-terminal catalytic domain 0.025 2 PF01068 ATP dependent DNA ligase domain 0.025 2 PF04679 ATP dependent DNA ligase C terminal region 0.025 1 PF00230 Major intrinsic protein 0.025 4 PF02807 ATP:guanido phosphotransferase, N-terminal domain 0.024 5 PF07992 Pyridine nucleotide-disulphide oxidoreductase 0.024 1 PF00581 Rhodanese-like domain 0.024 1 PF01852 START domain 0.024 1 PF06617 M-phase inducer phosphatase 0.023 2 PF00779 BTK motif 0.023 2 PF00792 Phosphoinositide 3-kinase C2 0.023 2 PF00613 Phosphoinositide 3-kinase family, accessory domain (PIK domain), 0.023 3 PF00459 Inositol monophosphatase family 0.023 2 PF02727 Copper amine oxidase, N2 domain 0.023 2 PF00206 Lyase 0.023 1 PF01731 Arylesterase 0.023 2 PF00794 PI3-kinase family, ras-binding domain 0.023 2 PF02728 Copper amine oxidase, N3 domain # high scoring drugs 10.641 2 5936 2-[fluoro(isopropoxy)phosphoryl]oxypropane 7.364 3 5361 8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid 7.228 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 6.81 1 5327131 5-(3-bromophenyl)-N-(4-pyridylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine 6.772 1 448661 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-(4-sulfamoylphenyl)benzofuran-6-sulfonamide 6.697 4 16130295 sylol 6.582 1 448660 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N,N-dimethyl-benzofuran-6-sulfonamide 6.515 4 6398525 aluminum; [(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4S,5R)-3,4,5-trisulfooxy-2-(sulfooxymethyl)tetrahydrofuran-2-yl]oxy-tetrahydropyran-4-yl] hydrogen sulfate; icosahydrate 6.049 1 9434 9H-fluoren-9-yl-[6-[9H-fluoren-9-yl(dimethyl)ammonio]hexyl]-dimethyl-ammonium dibromide 6.036 1 16132441 irudin 5.92 1 1649 3-bromo-7-nitro-2H-indazole 5.886 1 448025 [[4-[(E,2R)-2-(1,3-benzothiazol-2-yl)-2-(benzotriazol-1-yl)-5-phenyl-pent-4-enyl]phenyl]-difluoro-methyl]phosphonic acid 5.547 2 656932 [(1R)-2-[3-[methyl-[1-(naphthalene-2-carbonyl)-4-piperidyl]carbamoyl]-2-naphthyl]-1-(1-naphthyl)-2-oxo-ethyl]phosphonic acid 5.39 1 68271 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid 5.39 1 114935 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid 5.389 13 5288537 3-[18-(2-carboxyethyl)-8-ethyl-3,12,13,17-tetramethyl-7-vinyl-21,22-dihydroporphyrin-2-yl]propanoic acid 5.385 1 5287475 3-(3,8,13-trimethyl-20-phenyl-7,12-divinyl-23,24-dihydroporphyrin-2-yl)propanoic acid 5.356 1 446833 [(1R)-1-(1-naphthyl)-2-(2-naphthyl)-2-oxo-ethyl]phosphonic acid 5.268 1 16130199 uvirtide 5.192 2 3637 phthalazin-1-ylhydrazine 5.172 2 5965 trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylammonio)phenoxy]carbonyl-amino]decyl]carbamoyl]oxyphenyl]ammonium dibromide 5.117 1 4114 9-methoxyfuro[3,2-g]chromen-7-one 5.044 1 16133850 IPARATIDE 5.033 1 1893 7-nitro-1H-indazole 5.023 1 5289529 7-methoxy-8-(1-methylsulfonylpyrazol-4-yl)naphthalene-2-carboxamidine 4.996 1 444410 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfooxy-tetrahydropyran-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4,5-dimethoxy-tetrahydropyran-2-carboxylic acid 4.887 1 5289455 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5R)-5-[(4S)-4-[5-[(1S)-2-(azepan-1-yl)-2-oxo-1-phenyl-ethyl]-4-thioxo-pyrazolo[3,4-d]pyrimidin-2-yl]-3-carbamoyl-4H-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate 4.819 1 5327154 (2-methyl-5-phenyl-pyrazol-3-yl)sulfamic acid 4.738 1 47725 N-[2-[[2-[[2-[[2-[[1-(tert-butoxymethyl)-2-[[1-[[4-guanidino-1-[2-(ureidocarbamoyl)pyrrolidine-1-carbonyl]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 4.662 5 31101 mocriptine 4.507 4 3406 4-methyl-1H-pyrazole 4.485 1 448024 [[4-[2-(benzotriazol-1-yl)-2-(3,4-difluorophenyl)-3-[4-[difluoro(phosphono)methyl]phenyl]propyl]phenyl]-difluoro-methyl]phosphonic acid 4.478 1 43592 (6R,7R)-7-[(2-hydroxy-2-phenyl-acetyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 4.426 2 16129618 Unknown 4.424 6 115100 N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-7-yl]-4-(4-phenylbutoxy)benzamide 4.371 1 8515 azolanthrone 4.364 1 7741 2-(1H-pyrazol-5-yl)ethanamine 4.321 1 3035817 pound K-252a 4.304 1 449207 (2S,3R)-2-[4-[2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 4.304 2 449205 (2S,3R)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 4.259 1 6369390 hydroxy-methyl-oxo-phosphonium 4.247 1 448668 (2S)-1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol 4.244 2 449209 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 4.182 2 5381226 ampicin 4.105 3 6333901 gold(1+); 3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-thiolate; triethylphosphonium 4.08 1 446300 2-[4-[(2S)-2-acetamido-3-[[(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl]amino]-3-oxo-propyl]-2-phosphono-phenoxy]acetic acid 4.074 1 24239 6-nitro-1H-indazole 4.068 1 445561 [4-[(2S)-2-acetamido-3-[[(9S)-2-carbamoyl-3-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]amino]-3-oxo-propyl]-2-phosphono-phenyl]phosphonic acid 4.003 3 656510 (7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 3.979 0 5078 N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine 3.953 1 448577 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 3.89 2 5029 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfinyl]-1H-benzimidazole 3.883 0 10531 ydroergotamine 3.863 1 60780 orelbine 3.831 1 21501 5-nitro-1H-indazole 3.744 1 5770 (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-(3,4,5-trimethoxybenzoyl)oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]b-carboline-1-carboxylic acid methyl ester 3.733 2 55891 (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxy-propoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid 3.727 4 25419 [dichloro(phosphono)methyl]phosphonic acid 3.707 12 2265 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine 3.705 1 132706 5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine 3.611 1 5288116 5,6-dihydrobenzo[h]cinnolin-3-amine 3.606 1 5139 2-ethylisothiourea 3.597 2 3117 diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate 3.597 1 5978 cristine 3.595 1 5478838 (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxy-phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid 3.575 1 446662 [[7-[difluoro(phosphono)methyl]-2-naphthyl]-difluoro-methyl]phosphonic acid 3.564 4 1986 N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide 3.558 1 4438 naphthalene-1,3,6-trisulfonic acid 3.551 5 8223 otamin 3.501 1 5328 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide 3.466 3 13342 blastine 3.456 1 40839 desine 3.456 3 4594 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole 3.443 1 71306 7-(4-aminobutyl)-N-[2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-16-[(2-amino-3-phenyl-propanoyl)amino]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-4-isopropyl-3,6,9,12,15-pentaoxo-18,19-dithia-2,5,8,11,14-pentazacycloicosane-1-carboxamide 3.439 1 449088 N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide 3.408 1 16685683 trisodium 1-[[3-carboxylato-5-(1,2-dihydroxyethyl)-2,6,7-trioxa-1l^{4}-stibabicyclo[2.2.1]heptan-1-yl]oxy]-5-(1,2-dihydroxyethyl)-2,6,7-trioxa-1l^{4}-stibabicyclo[2.2.1]heptane-3-carboxylate hydroxide decahydrate 3.374 1 4849 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid 3.332 1 4369379 6-[(3S)-3-benzylpiperazin-1-yl]-3-(2-naphthyl)-4-(4-pyridyl)pyridazine 3.327 1 32681 (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)acryloyl]oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]b-carboline-1-carboxylic acid methyl ester 3.299 1 57166 3-[7-[1-[1-[8,12-bis(2-carboxyethyl)-17-(1-hydroxyethyl)-3,7,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-12-(1-hydroxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid 3.272 1 10547 2-diethoxyphosphorylsulfanylethyl(trimethyl)ammonium iodide 3.239 1 8550 (1S,2R,3R,4aS,13bR,14aS)-2-methoxy-3-(3,4,5-trimethoxybenzoyl)oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]b-carboline-1-carboxylic acid methyl ester 3.232 1 3911 N-[2-[[2-[[2-[[2-[[1-[[1-[[1-[2-(ethylcarbamoyl)pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 3.232 2 36523 N-[2-[[2-[[2-[[2-[[2-[[1-[[1-[2-[(2-amino-2-oxo-ethyl)carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 3.229 1 529 2-phosphonooxyacetic acid 3.221 1 60937 [(4-chlorophenyl)sulfanyl-phosphono-methyl]phosphonic acid 3.213 1 104799 1-(2-chloroethyl)-3-(1-diethoxyphosphorylethyl)-1-nitroso-urea 3.209 1 447336 [(R)-(benzylamino)-phenyl-methyl]phosphonic acid 3.161 2 77022 4-iodo-1H-pyrazole 3.139 1 3883 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfinyl]-1H-benzimidazole 3.124 1 6327654 diethoxy(oxo)phosphonium 3.115 1 592735 oloid mesylate 3.103 3 4679 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole 3.059 1 156422 1-[5-tert-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea 3.056 1 4456 [3-(dimethylcarbamoyloxy)phenyl]-trimethyl-ammonium 3.054 1 5326847 6-[(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-5-[(E)-styryl]-1H-tetrazol-2-ium-3-yl]phthalazine-1,4-dione 3.013 0 3510 1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-7-yl)indazole-3-carboxamide 3.009 1 445383 5-chloro-N-[2-[2-[2-[(5-chloro-1H-indole-2-carbonyl)amino]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide 2.991 1 44185 (6R,7R)-7-[[2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 2.956 6 24015 potassium chloride # high scoring proteins 13.6 17 ACES_HUMAN Acetylcholinesterase (AChE) (EC 3.1.1.7) 13.6 14 CHLE_HUMAN Cholinesterase (EC 3.1.1.8) (Acylcholine acylhydrolase) (Choline esterase II) (Butyrylcholine esterase) (Pseudocholinesterase) 8.545 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 7.92 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 6.12 1 PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) (Protein-tyrosine phosphatase 2C) (PTP-2C) (Protein-tyrosine phosphatase 1D) (PTP-1D) (SH-PTP3) (SH-PTP2) (SHP-2) (Shp2) 5.811 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 5.46 3 EST1_HUMAN Liver carboxylesterase 1 (EC 3.1.1.1) (Acyl-coenzyme A:cholesterol acyltransferase) (ACAT) (Monocyte/macrophage serine esterase) (HMSE) (Serine esterase 1) (Brain carboxylesterase hBr1) (Triacylglycerol hydrolase) (TGH) (Egasyn) (Retinyl ester hydrolase) (REH) (Cocaine carboxylesterase) 5.278 3 CATA_HUMAN Catalase (EC 1.11.1.6) 4.632 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 4.43 1 NOS1_HUMAN Nitric oxide synthase, brain (EC 1.14.13.39) (bNOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Constitutive NOS) (NC-NOS) 4.35 6 NEP_HUMAN Neprilysin (EC 3.4.24.11) (Neutral endopeptidase 24.11) (Neutral endopeptidase) (NEP) (Enkephalinase) (Atriopeptidase) (Common acute lymphocytic leukemia antigen) (CALLA) (CD antigen CD10) 4.173 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 4.11 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 4.11 8 NOS2A_HUMAN nil 3.744 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 3.744 4 PLMN_HUMAN Plasminogen (EC 3.4.21.7) [Cleaved into: Plasmin heavy chain A, Activation peptide, Angiostatin, Plasmin heavy chain A, short form, Plasmin light chain B] 3.614 19 BZRP_HUMAN nil 3.443 1 MUC2_HUMAN Mucin-2 (MUC-2) (Intestinal mucin-2) 3.408 6 FPPS_HUMAN Farnesyl pyrophosphate synthase (FPP synthase) (FPS) (Farnesyl diphosphate synthase) [Includes: Dimethylallyltranstransferase (EC 2.5.1.1), Geranyltranstransferase (EC 2.5.1.10)] 3.375 1 MET_HUMAN Hepatocyte growth factor receptor (HGF receptor) (EC 2.7.10.1) (Scatter factor receptor) (SF receptor) (HGF/SF receptor) (Tyrosine-protein kinase Met) (Proto-oncogene c-Met) 3.325 1 WASP_HUMAN Wiskott-Aldrich syndrome protein (WASp) 3.234 1 P3C2A_HUMAN Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha (PtdIns-3-kinase C2 subunit alpha) (PI3K-C2-alpha) (EC 2.7.1.154) (Phosphoinositide 3-kinase-C2-alpha) 3.154 1 FIBG_HUMAN Fibrinogen gamma chain 3.154 1 FIBB_HUMAN Fibrinogen beta chain [Cleaved into: Fibrinopeptide B] 3.079 1 SUOX_HUMAN Sulfite oxidase, mitochondrial (EC 1.8.3.1) 2.978 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 2.957 3 DCUP_HUMAN Uroporphyrinogen decarboxylase (URO-D) (UPD) (EC 4.1.1.37) 2.843 15 UROK_HUMAN Urokinase-type plasminogen activator (U-plasminogen activator) (uPA) (EC 3.4.21.73) [Cleaved into: Urokinase-type plasminogen activator long chain A, Urokinase-type plasminogen activator short chain A, Urokinase-type plasminogen activator chain B] 2.843 1 APOA_HUMAN Apolipoprotein(a) (Apo(a)) (Lp(a)) (EC 3.4.21.-) 2.827 3 TPA_HUMAN Tissue-type plasminogen activator (t-plasminogen activator) (t-PA) (tPA) (EC 3.4.21.68) (Alteplase) (Reteplase) [Cleaved into: Tissue-type plasminogen activator chain A, Tissue-type plasminogen activator chain B] 2.614 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 2.614 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 2.387 2 PROC_HUMAN Vitamin K-dependent protein C (EC 3.4.21.69) (Autoprothrombin IIA) (Anticoagulant protein C) (Blood coagulation factor XIV) [Cleaved into: Vitamin K-dependent protein C light chain, Vitamin K-dependent protein C heavy chain, Activation peptide] 2.387 7 FA7_HUMAN Coagulation factor VII (EC 3.4.21.21) (Serum prothrombin conversion accelerator) (SPCA) (Proconvertin) (Eptacog alfa) [Cleaved into: Factor VII light chain, Factor VII heavy chain] 2.387 2 FA9_HUMAN Coagulation factor IX (EC 3.4.21.22) (Christmas factor) (Plasma thromboplastin component) (PTC) [Cleaved into: Coagulation factor IXa light chain, Coagulation factor IXa heavy chain] 2.387 1 PROZ_HUMAN Vitamin K-dependent protein Z 2.387 3 FA10_HUMAN Coagulation factor X (EC 3.4.21.6) (Stuart factor) (Stuart-Prower factor) [Cleaved into: Factor X light chain, Factor X heavy chain, Activated factor Xa heavy chain] 2.368 2 ENPP1_HUMAN Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (E-NPP 1) (Phosphodiesterase I/nucleotide pyrophosphatase 1) (Plasma-cell membrane glycoprotein PC-1) (Membrane component chromosome 6 surface marker 1) [Includes: Alkaline phosphodiesterase I (EC 3.1.4.1), Nucleotide pyrophosphatase (NPPase) (EC 3.6.1.9)] 2.288 1 XDH_HUMAN Xanthine dehydrogenase/oxidase [Includes: Xanthine dehydrogenase (XD) (EC 1.17.1.4), Xanthine oxidase (XO) (EC 1.17.3.2) (Xanthine oxidoreductase)] 2.276 2 PK3CG_HUMAN Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (PtdIns-3-kinase subunit gamma) (PI3-kinase subunit gamma) (PI3K-gamma) (EC 2.7.1.153) (Phosphatidylinositol-4,5-bisphosphate 3-kinase 110 kDa catalytic subunit gamma) (PtdIns-3-kinase subunit p110-gamma) (p120-PI3K) 2.265 3 MTRR_HUMAN Methionine synthase reductase, mitochondrial (MSR) (EC 1.16.1.8) 2.265 2 NCPR_HUMAN NADPH--cytochrome P450 reductase (CPR) (P450R) (EC 1.6.2.4) 2.206 1 JAD1D_HUMAN nil 2.161 8 PA24A_HUMAN Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase), Lysophospholipase (EC 3.1.1.5)] 2.159 1 KPYM_HUMAN Pyruvate kinase isozymes M1/M2 (EC 2.7.1.40) (Pyruvate kinase muscle isozyme) (Pyruvate kinase 2/3) (Cytosolic thyroid hormone-binding protein) (CTHBP) (Thyroid hormone-binding protein 1) (THBP1) (Opa-interacting protein 3) (OIP-3) (p58) (Tumor M2-PK) 2.159 3 KPYR_HUMAN Pyruvate kinase isozymes R/L (EC 2.7.1.40) (R-type/L-type pyruvate kinase) (Red cell/liver pyruvate kinase) (Pyruvate kinase 1) 2.077 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 2.077 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 2.077 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 1.883 3 AOC3_HUMAN Membrane primary amine oxidase (EC 1.4.3.21) (Copper amine oxidase) (Semicarbazide-sensitive amine oxidase) (SSAO) (Vascular adhesion protein 1) (VAP-1) (HPAO) 1.883 2 ABP1_HUMAN Amiloride-sensitive amine oxidase [copper-containing] (Diamine oxidase) (DAO) (EC 1.4.3.22) (Amiloride-binding protein) (ABP) (Histaminase) (Kidney amine oxidase) (KAO) 1.869 3 MPIP2_HUMAN M-phase inducer phosphatase 2 (EC 3.1.3.48) (Dual specificity phosphatase Cdc25B) 1.867 3 NFKB1_HUMAN Nuclear factor NF-kappa-B p105 subunit (Nuclear factor of kappa light polypeptide gene enhancer in B-cells 1) (DNA-binding factor KBF1) (EBP-1) [Cleaved into: Nuclear factor NF-kappa-B p50 subunit] 1.846 2 PUR8_HUMAN Adenylosuccinate lyase (ASL) (EC 4.3.2.2) (Adenylosuccinase) (ASase) 1.818 1 SIRT5_HUMAN NAD-dependent deacetylase sirtuin-5 (EC 3.5.1.-) (SIR2-like protein 5) 1.788 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 1.729 3 GMPR1_HUMAN GMP reductase 1 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 1) (Guanosine monophosphate reductase 1) 1.729 2 GMPR2_HUMAN GMP reductase 2 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 2) (Guanosine monophosphate reductase 2) 1.724 1 DGKD_HUMAN Diacylglycerol kinase delta (DAG kinase delta) (EC 2.7.1.107) (Diglyceride kinase delta) (DGK-delta) (130 kDa diacylglycerol kinase) 1.689 3 G6PI_HUMAN Glucose-6-phosphate isomerase (GPI) (EC 5.3.1.9) (Phosphoglucose isomerase) (PGI) (Phosphohexose isomerase) (PHI) (Autocrine motility factor) (AMF) (Neuroleukin) (NLK) (Sperm antigen 36) (SA-36) 1.685 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 1.685 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 1.67 3 PRDX5_HUMAN Peroxiredoxin-5, mitochondrial (EC 1.11.1.15) (Peroxiredoxin V) (Prx-V) (Peroxisomal antioxidant enzyme) (PLP) (Thioredoxin reductase) (Thioredoxin peroxidase PMP20) (Antioxidant enzyme B166) (AOEB166) (TPx type VI) (Liver tissue 2D-page spot 71B) (Alu corepressor 1) 1.642 2 PYC_HUMAN Pyruvate carboxylase, mitochondrial (EC 6.4.1.1) (Pyruvic carboxylase) (PCB) 1.61 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 1.583 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 1.583 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 1.572 1 PROS_HUMAN Vitamin K-dependent protein S 1.553 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 1.538 59 ALBU_HUMAN Serum albumin 1.531 1 CXA1_HUMAN Gap junction alpha-1 protein (Connexin-43) (Cx43) (Gap junction 43 kDa heart protein) 1.521 2 SMS_HUMAN Somatostatin (Growth hormone release-inhibiting factor) [Cleaved into: Somatostatin-28, Somatostatin-14] 1.514 1 DNL3_HUMAN nil 1.512 1 ST14_HUMAN Suppressor of tumorigenicity 14 protein (EC 3.4.21.109) (Serine protease 14) (Matriptase) (Membrane-type serine protease 1) (MT-SP1) (Prostamin) (Serine protease TADG-15) (Tumor-associated differentially-expressed gene 15 protein) 1.487 2 P4HA2_HUMAN Prolyl 4-hydroxylase subunit alpha-2 (4-PH alpha-2) (EC 1.14.11.2) (Procollagen-proline,2-oxoglutarate-4-dioxygenase subunit alpha-2) 1.487 4 P4HA1_HUMAN Prolyl 4-hydroxylase subunit alpha-1 (4-PH alpha-1) (EC 1.14.11.2) (Procollagen-proline,2-oxoglutarate-4-dioxygenase subunit alpha-1) 1.485 5 FGF2_HUMAN Heparin-binding growth factor 2 (HBGF-2) (Basic fibroblast growth factor) (BFGF) 1.485 5 FGF1_HUMAN Heparin-binding growth factor 1 (HBGF-1) (Acidic fibroblast growth factor) (aFGF) (Beta-endothelial cell growth factor) (ECGF-beta) 1.485 1 FGF4_HUMAN Fibroblast growth factor 4 (FGF-4) (Heparin secretory-transforming protein 1) (HSTF-1) (HST-1) (HST) (Transforming protein KS3) (Heparin-binding growth factor 4) (HBGF-4) 1.472 1 SAP_HUMAN Proactivator polypeptide [Cleaved into: Saposin-A (Protein A), Saposin-B-Val, Saposin-B (Sphingolipid activator protein 1) (SAP-1) (Cerebroside sulfate activator) (CSAct) (Dispersin) (Sulfatide/GM1 activator), Saposin-C (Co-beta-glucosidase) (A1 activator) (Glucosylceramidase activator) (Sphingolipid activator protein 2) (SAP-2), Saposin-D (Protein C) (Component C)] 1.463 2 TYPH_HUMAN Thymidine phosphorylase (TP) (EC 2.4.2.4) (TdRPase) (Platelet-derived endothelial cell growth factor) (PD-ECGF) (Gliostatin) 1.427 1 MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (EC 6.3.2.-) (p53-binding protein Mdm2) (Oncoprotein Mdm2) (Double minute 2 protein) (Hdm2) 1.386 5 TOP1_HUMAN DNA topoisomerase 1 (EC 5.99.1.2) (DNA topoisomerase I) 1.386 2 TOP1M_HUMAN DNA topoisomerase I, mitochondrial (TOP1mt) (EC 5.99.1.2) 1.367 1 ITK_HUMAN Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) (T-cell-specific kinase) (Tyrosine-protein kinase Lyk) (Kinase EMT) 1.367 1 BTK_HUMAN Tyrosine-protein kinase BTK (EC 2.7.10.2) (Bruton tyrosine kinase) (Agammaglobulinaemia tyrosine kinase) (ATK) (B-cell progenitor kinase) (BPK) 1.348 1 DNL1_HUMAN nil 1.315 1 CHD1_HUMAN Chromodomain-helicase-DNA-binding protein 1 (CHD-1) (EC 3.6.1.-) (ATP-dependent helicase CHD1) 1.311 1 TRXR1_HUMAN Thioredoxin reductase 1, cytoplasmic (TR) (EC 1.8.1.9) (Thioredoxin reductase TR1) (KM-102-derived reductase-like factor) (Gene associated with retinoic and interferon-induced mortality 12 protein) (Gene associated with retinoic and IFN-induced mortality 12 protein) (GRIM-12) 1.307 1 CALCR_HUMAN Calcitonin receptor (CT-R) 1.307 1 PTHR1_HUMAN nil 1.307 1 GHRHR_HUMAN Growth hormone-releasing hormone receptor (GHRH receptor) (Growth hormone-releasing factor receptor) (GRF receptor) (GRFR) 1.292 1 HMOX2_HUMAN Heme oxygenase 2 (HO-2) (EC 1.14.99.3) 1.292 6 HMOX1_HUMAN Heme oxygenase 1 (HO-1) (EC 1.14.99.3) 1.26 1 BPI_HUMAN Bactericidal permeability-increasing protein (BPI) (CAP 57) 1.235 6 PPCKC_HUMAN nil 1.225 2 PPBN_HUMAN Alkaline phosphatase, placental-like (EC 3.1.3.1) (Alkaline phosphatase Nagao isozyme) (Germ cell alkaline phosphatase) (GCAP) (Placental alkaline phosphatase-like) (PLAP-like) (ALP-1) 1.217 1 DGKA_HUMAN Diacylglycerol kinase alpha (DAG kinase alpha) (EC 2.7.1.107) (Diglyceride kinase alpha) (DGK-alpha) (80 kDa diacylglycerol kinase) 1.217 1 DGKB_HUMAN Diacylglycerol kinase beta (DAG kinase beta) (EC 2.7.1.107) (Diglyceride kinase beta) (DGK-beta) (90 kDa diacylglycerol kinase) 1.217 1 DGKG_HUMAN Diacylglycerol kinase gamma (DAG kinase gamma) (EC 2.7.1.107) (Diglyceride kinase gamma) (DGK-gamma) #### component 26: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.202 1 SUB330 C(~Br)(~H) 0.121 20 SUB26 >= 4 F 0.109 10 SUB742 Oc1cc(S)ccc1 0.109 10 SUB805 OC1CC(S)CCC1 0.108 205 SUB387 C(:C)(:C)(:N) 0.105 21 SUB344 C(~C)(~Cl)(~H) 0.101 6 SUB649 O=N-C:C-N 0.1 22 SUB362 C(~Cl)(~H) 0.097 398 SUB260 >= 3 aromatic rings 0.096 910 SUB618 C-C-C-O-[#1] 0.095 47 SUB559 O=N-C:C 0.093 59 SUB424 N=O 0.091 51 SUB455 N(-C)(=O) 0.091 283 SUB259 >= 2 hetero-aromatic rings 0.089 1185 SUB638 O-C-C-C-C 0.086 202 SUB194 >= 3 saturated or aromatic carbon-only ring size 6 0.085 747 SUB699 O-C-C-C-C-C-C-C 0.081 8 SUB535 S-C:C-O 0.081 44 SUB456 N(-O)(=O) 0.081 8 SUB763 Oc1c(S)cccc1 0.081 44 SUB402 N(~O)(~O) 0.076 641 SUB567 O-C-C-N 0.075 9 SUB826 OC1C(S)CCCC1 0.075 67 SUB626 O=C-C:C-O 0.075 1009 SUB407 O(~C)(~H) 0.072 297 SUB245 >= 1 saturated or aromatic heteroatom-containing ring size 9 0.07 1109 SUB681 O-C-C-C-C-C 0.067 106 SUB302 N-O 0.066 1084 SUB309 O-H 0.066 245 SUB244 >= 1 saturated or aromatic nitrogen-containing ring size 9 0.064 96 SUB396 N(~C)(~O) 0.063 81 SUB515 O-N-C-C 0.063 14 SUB167 >= 4 saturated or aromatic nitrogen-containing ring size 5 0.063 1657 SUB583 C-C-C-C-C 0.062 65 SUB364 C(~F)(~F) 0.06 386 SUB531 N:C-C:C 0.06 567 SUB340 C(~C)(~C)(~H)(~O) 0.059 40 SUB395 N(~C)(~H)(~N) 0.058 181 SUB386 C(:C)(:C)(:C) 0.058 8 SUB786 OC1CCC(Cl)CC1 0.058 8 SUB723 Oc1ccc(Cl)cc1 0.058 165 SUB622 N-C:C:C:N 0.058 107 SUB516 N-N-C-C 0.056 3 SUB332 C(~Br)(:N) 0.056 1787 SUB333 C(~C)(~C) 0.056 119 SUB301 N-N 0.055 50 SUB399 N(~H)(~N) 0.055 621 SUB147 >= 1 saturated or aromatic heteroatom-containing ring size 5 0.054 803 SUB258 >= 2 aromatic rings 0.054 474 SUB146 >= 1 saturated or aromatic nitrogen-containing ring size 5 0.053 860 SUB347 C(~C)(~H)(~O) 0.053 175 SUB288 C-F 0.052 53 SUB478 N-N-C:C 0.052 795 SUB144 >= 1 any ring size 5 0.052 44 SUB523 C-N-N-[#1] 0.052 930 SUB690 O-C-C-C-C-C-C 0.051 541 SUB378 C(~N)(:C)(:C) 0.051 194 SUB295 C-Cl 0.051 70 SUB32 >= 2 P 0.05 62 SUB645 C-C=N-N-C 0.05 169 SUB154 >= 2 saturated or aromatic heteroatom-containing ring size 5 0.049 120 SUB501 C-S-C:C 0.049 198 SUB38 >= 1 Cl 0.049 179 SUB602 N-C:C:C-N 0.048 188 SUB343 C(~C)(~Cl) 0.048 736 SUB698 C-C-C-C-C-C(C)-C 0.048 5 SUB361 C(~Cl)(~Cl) 0.048 199 SUB533 S-C:C-[#1] 0.047 1309 SUB593 N-C-C-C-C 0.047 1819 SUB345 C(~C)(~H) 0.047 959 SUB367 C(~H)(~O) 0.047 130 SUB528 C:C:N-[#1] 0.047 80 SUB423 N=N 0.047 30 SUB328 C(~Br)(~C) 0.046 624 SUB713 C-C(C)-C(C)-C 0.046 23 SUB512 S=C-N-[#1] 0.046 132 SUB400 N(~H)(:C) 0.046 27 SUB519 O=C-N-N 0.046 525 SUB660 O-C-C-N-C 0.046 2 SUB51 >= 1 Mg 0.046 36 SUB497 N:N-C-[#1] 0.046 31 SUB263 >= 4 hetero-aromatic rings 0.045 49 SUB472 S:C:C:C 0.045 31 SUB298 C-Br 0.044 35 SUB617 C:C:N:N:C 0.044 1836 SUB285 C-C 0.044 1154 SUB341 C(~C)(~C)(~N) 0.043 97 SUB25 >= 2 F 0.043 830 SUB644 [#1]-C-C-N-[#1] 0.043 228 SUB616 N-C-C-O-C 0.043 74 SUB468 C=N-N-C 0.043 426 SUB692 O-C-C-C-C-C-N 0.042 7 SUB202 >= 4 saturated or aromatic nitrogen-containing ring size 6 0.042 176 SUB24 >= 1 F 0.041 33 SUB293 C-P 0.041 125 SUB261 >= 3 hetero-aromatic rings 0.041 722 SUB438 C(-C)(-N)(=C) 0.04 49 SUB514 S:C:C-[#1] 0.039 386 SUB358 C(~C)(:C)(:N) 0.039 465 SUB242 >= 1 any ring size 9 # positive weight on protein domain 0.207 3 PF00102 Protein-tyrosine phosphatase 0.195 3 PF02898 Nitric oxide synthase, oxygenase domain 0.169 1 PF02159 Oestrogen receptor 0.155 4 PF03098 Animal haem peroxidase 0.154 1 PF00146 NADH dehydrogenase 0.151 1 PF02823 ATP synthase, Delta/Epsilon chain, beta-sandwich domain 0.117 5 PF00667 FAD binding domain 0.117 5 PF00258 Flavodoxin 0.114 13 PF00005 ABC transporter 0.108 6 PF00175 Oxidoreductase NAD-binding domain 0.1 2 PF00989 PAS fold 0.099 2 PF00273 Serum albumin family 0.095 10 PF00664 ABC transporter transmembrane region 0.087 3 PF00027 Cyclic nucleotide-binding domain 0.087 43 PF00069 Protein kinase domain 0.086 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.086 4 PF00042 Globin 0.081 1 PF02888 Calmodulin binding domain 0.081 1 PF03530 Calcium-activated SK potassium channel 0.075 7 PF01007 Inward rectifier potassium channel 0.071 4 PF07885 Ion channel 0.07 1 PF00631 GGL domain 0.07 1 PF10413 Amino terminal of the G-protein receptor rhodopsin 0.069 29 PF00520 Ion transport protein 0.068 2 PF01126 Heme oxygenase 0.065 1 PF12497 Estrogen receptor beta 0.06 2 PF02743 Cache domain 0.06 2 PF01061 ABC-2 type transporter 0.06 2 PF08473 Neuronal voltage-dependent calcium channel alpha 2acd 0.06 2 PF08399 VWA N-terminal 0.06 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.058 18 PF00060 Ligand-gated ion channel 0.058 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.056 4 PF00211 Adenylate and Guanylate cyclase catalytic domain 0.056 9 PF10613 Ligated ion channel L-glutamate- and glycine-binding site 0.056 2 PF02214 K+ channel tetramerisation domain 0.051 1 PF01208 Uroporphyrinogen decarboxylase (URO-D), 0.05 5 PF00571 CBS domain 0.049 1 PF02173 pKID domain 0.048 1 PF00199 Catalase 0.048 1 PF06628 Catalase-related immune-responsive 0.047 1 PF02166 Androgen receptor 0.046 3 PF00128 Alpha amylase, catalytic domain 0.045 6 PF08763 Voltage gated calcium channel IQ domain 0.044 31 PF01094 Receptor family ligand binding region 0.043 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.042 3 PF01842 ACT domain 0.042 4 PF00962 Adenosine/AMP deaminase 0.041 4 PF00351 Biopterin-dependent aromatic amino acid hydroxylase 0.041 2 PF00305 Lipoxygenase 0.039 6 PF00092 von Willebrand factor type A domain 0.038 2 PF00068 Phospholipase A2 0.036 1 PF06327 Domain of Unknown Function (DUF1053), 0.034 4 PF01477 PLAT/LH2 domain 0.033 9 PF00084 Sushi domain (SCR repeat), 0.032 1 PF03404 Mo-co oxidoreductase dimerisation domain 0.032 4 PF00579 tRNA synthetases class I (W and Y), 0.032 1 PF00174 Oxidoreductase molybdopterin binding domain 0.032 3 PF00531 Death domain 0.03 1 PF06459 Ryanodine Receptor TM 4-6 0.03 1 PF08709 Inositol 1,4,5-trisphosphate/ryanodine receptor 0.03 1 PF01365 RIH domain 0.03 1 PF08454 RyR and IP3R Homology associated 0.03 3 PF00225 Kinesin motor domain 0.03 1 PF02815 MIR domain 0.03 1 PF02026 RyR domain 0.028 1 PF01437 Plexin repeat 0.028 18 PF00017 SH2 domain 0.028 1 PF01833 IPT/TIG domain 0.028 1 PF01403 Sema domain 0.027 6 PF00059 Lectin C-type domain 0.027 2 PF01180 Dihydroorotate dehydrogenase 0.027 9 PF00497 Bacterial extracellular solute-binding proteins, family 3 0.027 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.025 2 PF02254 TrkA-N domain 0.025 2 PF01230 HIT domain 0.025 1 PF01596 O-methyltransferase 0.025 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.025 5 PF00291 Pyridoxal-phosphate dependent enzyme 0.024 1 PF08996 DNA Polymerase alpha zinc finger 0.024 11 PF00018 SH3 domain 0.024 1 PF00136 DNA polymerase family B 0.024 1 PF03104 DNA polymerase family B, exonuclease domain 0.024 2 PF00341 Platelet-derived growth factor (PDGF), 0.024 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.023 1 PF00568 WH1 domain 0.023 2 PF00170 bZIP transcription factor 0.023 1 PF02205 WH2 motif 0.023 1 PF00201 UDP-glucoronosyl and UDP-glucosyl transferase 0.023 4 PF00229 TNF(Tumour Necrosis Factor), family 0.023 1 PF00786 P21-Rho-binding domain 0.022 1 PF12423 Kinesin protein 1B 0.022 1 PF03002 Somatostatin/Cortistatin family 0.022 1 PF00958 GMP synthase C terminal domain 0.022 1 PF12473 Kinesin protein 0.022 1 PF00498 FHA domain 0.021 1 PF06374 NADH-ubiquinone oxidoreductase subunit b14.5b (NDUFC2), 0.021 1 PF01231 Indoleamine 2,3-dioxygenase 0.021 3 PF00058 Low-density lipoprotein receptor repeat class B 0.02 1 PF08676 MutL C terminal dimerisation domain # high scoring drugs 14.485 1 1649 3-bromo-7-nitro-2H-indazole 11.966 1 1893 7-nitro-1H-indazole 11.83 14 3562 2-bromo-2-chloro-1,1,1-trifluoro-ethane 11.018 1 21501 5-nitro-1H-indazole 9.691 1 24239 6-nitro-1H-indazole 8.009 1 298 2,2-dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide 7.74 2 3784 O3-isopropyl O5-methyl 4-(2,1,3-benzoxadiazol-7-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate 7.646 2 449209 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 7.644 2 449205 (2S,3R)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 7.644 1 449207 (2S,3R)-2-[4-[2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 7.27 1 448577 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 6.921 2 5035 [6-hydroxy-2-(4-hydroxyphenyl)benzothiophen-3-yl]-[4-[2-(1-piperidyl)ethoxy]phenyl]methanone 6.594 1 8515 azolanthrone 6.453 4 5005498 9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one 5.982 12 2265 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine 5.788 5 31101 mocriptine 5.778 1 448024 [[4-[2-(benzotriazol-1-yl)-2-(3,4-difluorophenyl)-3-[4-[difluoro(phosphono)methyl]phenyl]propyl]phenyl]-difluoro-methyl]phosphonic acid 5.606 1 448317 1-[4-[4-[4-(2-ethoxyphenyl)sulfanyl-3-nitro-phenyl]-2-pyridyl]piperazin-1-yl]ethanone 5.411 1 448025 [[4-[(E,2R)-2-(1,3-benzothiazol-2-yl)-2-(benzotriazol-1-yl)-5-phenyl-pent-4-enyl]phenyl]-difluoro-methyl]phosphonic acid 5.407 13 5288537 3-[18-(2-carboxyethyl)-8-ethyl-3,12,13,17-tetramethyl-7-vinyl-21,22-dihydroporphyrin-2-yl]propanoic acid 5.396 2 5070 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine 5.363 1 656969 ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate 5.331 1 114935 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid 5.331 1 68271 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid 5.305 1 5287475 3-(3,8,13-trimethyl-20-phenyl-7,12-divinyl-23,24-dihydroporphyrin-2-yl)propanoic acid 5.293 1 447199 (2S,3R,4S,5R)-2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 5.272 1 4470566 1ft4 5.131 3 2802 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one 5.1 2 2952 1-[[5-(4-nitrophenyl)-2-furyl]methyleneamino]imidazolidine-2,4-dione 4.946 1 4369491 9-hydroxy-4-phenyl-6H-pyrrolo[3,4-c]carbazole-1,3-dione 4.929 1 3092847 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide 4.92 1 72271 7-Hydroxystaurosporine 4.889 1 2581 2-(6-chloro-9H-carbazol-2-yl)propanoic acid 4.876 1 4046 [2,8-bis(trifluoromethyl)-4-quinolyl]-(2-piperidyl)methanol 4.827 1 3035817 pound K-252a 4.777 1 65866 O3-[2-[3,3-diphenylpropyl(methyl)amino]-1,1-dimethyl-ethyl] O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 4.734 1 3295 6-ethoxy-1,3-benzothiazole-2-sulfonamide 4.677 1 3397 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide 4.646 1 6098 (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4.546 3 3308 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid 4.438 3 4474 O3-[2-[benzyl(methyl)amino]ethyl] O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 4.356 0 980 4-nitrophenol 4.3 1 4849 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid 4.265 1 448661 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-(4-sulfamoylphenyl)benzofuran-6-sulfonamide 4.242 1 7741 2-(1H-pyrazol-5-yl)ethanamine 4.236 1 5327131 5-(3-bromophenyl)-N-(4-pyridylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine 4.158 1 119607 4-(5-methyl-3-phenyl-isoxazol-4-yl)benzenesulfonamide 4.122 1 4499 O3-isobutyl O5-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 4.121 1 5288108 (2R)-3-(1H-indol-3-yl)-2-[[4-(4-phenyl-1-piperidyl)phenyl]sulfonylamino]propanoic acid 4.114 1 4506 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one 4.084 1 4497 O3-isopropyl O5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 4.07 2 2662 4-[5-(p-tolyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide 4.062 5 2471 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid 4.024 2 4493 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione 4.01 1 4485 dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 3.99 1 104850 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-piperidyl)pyrazole-3-carboxamide 3.975 7 3380 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one 3.958 2 4507 O3-ethyl O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 3.943 1 57166 3-[7-[1-[1-[8,12-bis(2-carboxyethyl)-17-(1-hydroxyethyl)-3,7,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-12-(1-hydroxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid 3.928 12 44259 urosporine 3.924 1 5717 cyclopentyl N-[3-[[2-methoxy-4-(o-tolylsulfonylcarbamoyl)phenyl]methyl]-1-methyl-indol-5-yl]carbamate 3.922 1 151165 5-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one 3.901 1 448171 1-tert-butyl-3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-1-ium-4-amine 3.899 1 1548972 (E,3S,5R)-7-[3-(4-fluorophenyl)-1-isopropyl-indol-2-yl]-3,5-dihydroxy-hept-6-enoic acid 3.871 3 8969 (1R,2S,4aR,13bS,14aS)-2-hydroxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]b-carboline-1-carboxylic acid methyl ester 3.857 1 448668 (2S)-1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol 3.815 8 3226 2-chloro-1-(difluoromethoxy)-1,1,2-trifluoro-ethane 3.81 4 3406 4-methyl-1H-pyrazole 3.743 3 5734 1,2-benzoxazol-3-ylmethanesulfonamide 3.714 1 37393 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol 3.69 7 3763 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane 3.677 2 3715 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid 3.606 1 60780 orelbine 3.579 1 115237 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidyl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one 3.55 6 6305 (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid 3.521 3 56069 (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-propanamide 3.5 1 5288453 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 3.489 1 47725 N-[2-[[2-[[2-[[2-[[1-(tert-butoxymethyl)-2-[[1-[[4-guanidino-1-[2-(ureidocarbamoyl)pyrrolidine-1-carbonyl]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 3.357 1 448660 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N,N-dimethyl-benzofuran-6-sulfonamide 3.339 1 2541 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid 3.319 1 34040 ergoline 3.305 1 656968 ethyl 1-(2-chlorophenyl)-3,5-dimethyl-pyrazole-4-carboxylate 3.303 1 4495 N-(4-nitro-2-phenoxy-phenyl)methanesulfonamide 3.296 2 3759 N'-benzyl-5-methyl-isoxazole-3-carbohydrazide 3.282 1 168120 [(2R,3S,4R,5R)-5-(6-amino-8-bromo-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.254 1 447994 5-[2-fluoro-5-[(E)-3-(3-hydroxy-2-methoxycarbonyl-phenoxy)prop-1-enyl]phenyl]isoxazole-3-carboxylic acid 3.249 1 3710 4-[3-(2-amino-2-oxo-ethyl)-1-benzyl-2-methyl-indol-5-yl]oxybutanoic acid 3.247 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 3.224 0 77993 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole 3.206 3 13342 blastine 3.195 6 441074 (S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol 3.195 3 8549 (R)-(6-methoxy-4-quinolyl)-[(2S,5R)-5-vinylquinuclidin-2-yl]methanol 3.183 1 448238 3-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-4-(5-fluoro-1-methyl-indol-3-yl)pyrrole-2,5-dione 3.178 3 60700 otecan 3.144 3 60606 methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate 3.108 1 40839 desine 3.104 1 1372 2-(1-benzyl-5-methoxy-2-methyl-indol-3-yl)acetic acid 3.1 0 60654 asetron 3.1 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 3.099 1 2165 4-[(7-chloro-4-quinolyl)amino]-2-(diethylaminomethyl)phenol # high scoring proteins 9.896 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 9.896 8 NOS2A_HUMAN nil 9.849 1 NOS1_HUMAN Nitric oxide synthase, brain (EC 1.14.13.39) (bNOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Constitutive NOS) (NC-NOS) 7.514 3 KCNN4_HUMAN Intermediate conductance calcium-activated potassium channel protein 4 (SKCa 4) (SKCa4) (SK4) (KCa3.1) (KCa4) (IKCa1) (IK1) (Putative Gardos channel) 7.406 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 5.814 7 NU1M_HUMAN NADH-ubiquinone oxidoreductase chain 1 (EC 1.6.5.3) (NADH dehydrogenase subunit 1) 5.703 6 ATPD_HUMAN ATP synthase subunit delta, mitochondrial (F-ATPase delta subunit) 5.624 2 NCPR_HUMAN NADPH--cytochrome P450 reductase (CPR) (P450R) (EC 1.6.2.4) 5.624 3 MTRR_HUMAN Methionine synthase reductase, mitochondrial (MSR) (EC 1.16.1.8) 5.448 1 Q9NY47_HUMAN nil 5.448 6 CAC2D_HUMAN nil 5.26 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 5.046 15 KCNH2_HUMAN Potassium voltage-gated channel subfamily H member 2 (Voltage-gated potassium channel subunit Kv11.1) (Ether-a-go-go-related gene potassium channel 1) (Ether-a-go-go-related protein 1) (Eag-related protein 1) (ERG-1) (hERG-1) (hERG1) (H-ERG) (Eag homolog) 5.046 1 KCNH6_HUMAN Potassium voltage-gated channel subfamily H member 6 (Voltage-gated potassium channel subunit Kv11.2) (Ether-a-go-go-related gene potassium channel 2) (Ether-a-go-go-related protein 2) (Eag-related protein 2) (ERG-2) (hERG-2) (hERG2) 4.938 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 4.785 1 PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) (Protein-tyrosine phosphatase 2C) (PTP-2C) (Protein-tyrosine phosphatase 1D) (PTP-1D) (SH-PTP3) (SH-PTP2) (SHP-2) (Shp2) 4.531 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 3.606 3 CATA_HUMAN Catalase (EC 1.11.1.6) 3.253 8 CCG1_HUMAN Voltage-dependent calcium channel gamma-1 subunit (Dihydropyridine-sensitive L-type, skeletal muscle calcium channel subunit gamma) 3.212 1 MET_HUMAN Hepatocyte growth factor receptor (HGF receptor) (EC 2.7.10.1) (Scatter factor receptor) (SF receptor) (HGF/SF receptor) (Tyrosine-protein kinase Met) (Proto-oncogene c-Met) 3.095 2 KIF1A_HUMAN Kinesin-like protein KIF1A (Axonal transporter of synaptic vesicles) (Microtubule-based motor KIF1A) (Unc-104- and KIF1A-related protein) (hUnc-104) 2.92 42 PGH2_HUMAN Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (Prostaglandin-endoperoxide synthase 2) (Prostaglandin H2 synthase 2) (PGH synthase 2) (PGHS-2) (PHS II) 2.92 35 PGH1_HUMAN Prostaglandin G/H synthase 1 (EC 1.14.99.1) (Cyclooxygenase-1) (COX-1) (Prostaglandin-endoperoxide synthase 1) (Prostaglandin H2 synthase 1) (PGH synthase 1) (PGHS-1) (PHS 1) 2.92 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 2.793 1 ABCG1_HUMAN ATP-binding cassette sub-family G member 1 (ATP-binding cassette transporter 8) (White protein homolog) 2.793 7 ABCG2_HUMAN ATP-binding cassette sub-family G member 2 (Placenta-specific ATP-binding cassette transporter) (Breast cancer resistance protein) (Mitoxantrone resistance-associated protein) (CDw338) (CD antigen CD338) 2.771 1 SUOX_HUMAN Sulfite oxidase, mitochondrial (EC 1.8.3.1) 2.754 1 OPSD_HUMAN Rhodopsin (Opsin-2) 2.717 1 KCNH7_HUMAN Potassium voltage-gated channel subfamily H member 7 (Voltage-gated potassium channel subunit Kv11.3) (Ether-a-go-go-related gene potassium channel 3) (Ether-a-go-go-related protein 3) (Eag-related protein 3) (ERG-3) (hERG-3) 2.695 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 2.687 2 DPOLA_HUMAN DNA polymerase alpha catalytic subunit (EC 2.7.7.7) (DNA polymerase alpha catalytic subunit p180) 2.647 1 GBG2_HUMAN Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2 (G gamma-I) 2.629 59 ALBU_HUMAN Serum albumin 2.555 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 2.555 5 AMYS_HUMAN nil 2.553 1 WASP_HUMAN Wiskott-Aldrich syndrome protein (WASp) 2.453 3 CREB1_HUMAN Cyclic AMP-responsive element-binding protein 1 (cAMP-responsive element-binding protein 1) (CREB-1) 2.429 2 ADCY7_HUMAN Adenylate cyclase type 7 (EC 4.6.1.1) (Adenylate cyclase type VII) (ATP pyrophosphate-lyase 7) (Adenylyl cyclase 7) 2.331 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 2.329 1 MRP3_HUMAN Canalicular multispecific organic anion transporter 2 (ATP-binding cassette sub-family C member 3) (Multidrug resistance-associated protein 3) (Multi-specific organic anion transporter D) (MOAT-D) 2.329 2 CFTR_HUMAN Cystic fibrosis transmembrane conductance regulator (CFTR) (Channel conductance-controlling ATPase) (EC 3.6.3.49) (cAMP-dependent chloride channel) (ATP-binding cassette transporter sub-family C member 7) 2.329 1 TAP1_HUMAN Antigen peptide transporter 1 (APT1) (Peptide transporter TAP1) (ATP-binding cassette sub-family B member 2) (Peptide supply factor 1) (Peptide transporter PSF1) (PSF-1) (Peptide transporter involved in antigen processing 1) (Really interesting new gene 4 protein) 2.329 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 2.329 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 2.329 1 MRP4_HUMAN Multidrug resistance-associated protein 4 (ATP-binding cassette sub-family C member 4) (MRP/cMOAT-related ABC transporter) (Multi-specific organic anion transporter B) (MOAT-B) 2.329 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 2.329 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 2.329 5 MRP2_HUMAN Canalicular multispecific organic anion transporter 1 (ATP-binding cassette sub-family C member 2) (Multidrug resistance-associated protein 2) (Canalicular multidrug resistance protein) 2.329 23 MDR1_HUMAN Multidrug resistance protein 1 (EC 3.6.3.44) (ATP-binding cassette sub-family B member 1) (P-glycoprotein 1) (CD antigen CD243) 2.266 4 RIR1_HUMAN Ribonucleoside-diphosphate reductase large subunit (EC 1.17.4.1) (Ribonucleoside-diphosphate reductase subunit M1) (Ribonucleotide reductase large subunit) 2.008 1 CXA1_HUMAN Gap junction alpha-1 protein (Connexin-43) (Cx43) (Gap junction 43 kDa heart protein) 1.981 5 KCNA1_HUMAN Potassium voltage-gated channel subfamily A member 1 (Voltage-gated potassium channel subunit Kv1.1) (Voltage-gated K(+) channel HuKI) (Voltage-gated potassium channel HBK1) 1.959 1 KCNC4_HUMAN Potassium voltage-gated channel subfamily C member 4 (Voltage-gated potassium channel subunit Kv3.4) (KSHIIIC) 1.928 3 DCUP_HUMAN Uroporphyrinogen decarboxylase (URO-D) (UPD) (EC 4.1.1.37) 1.803 1 HMOX2_HUMAN Heme oxygenase 2 (HO-2) (EC 1.14.99.3) 1.803 6 HMOX1_HUMAN Heme oxygenase 1 (HO-1) (EC 1.14.99.3) 1.795 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 1.795 1 Q5SQR9_HUMAN nil 1.768 2 NCB5R_HUMAN nil 1.732 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 1.732 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 1.673 1 TPH2_HUMAN Tryptophan 5-hydroxylase 2 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 2) (Neuronal tryptophan hydroxylase) 1.673 3 TPH1_HUMAN Tryptophan 5-hydroxylase 1 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 1) 1.673 11 PH4H_HUMAN Phenylalanine-4-hydroxylase (PAH) (EC 1.14.16.1) (Phe-4-monooxygenase) 1.653 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 1.653 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 1.645 4 NMDZ1_HUMAN Glutamate [NMDA] receptor subunit zeta-1 (N-methyl-D-aspartate receptor subunit NR1) (NMD-R1) 1.614 1 CYGB_HUMAN Cytoglobin (Histoglobin) (HGb) (Stellate cell activation-associated protein) 1.614 1 NGB_HUMAN Neuroglobin 1.614 1 HBB_HUMAN Hemoglobin subunit beta (Hemoglobin beta chain) (Beta-globin) [Cleaved into: LVV-hemorphin-7] 1.614 5 HBA_HUMAN Hemoglobin subunit alpha (Hemoglobin alpha chain) (Alpha-globin) 1.598 2 PK3CG_HUMAN Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (PtdIns-3-kinase subunit gamma) (PI3-kinase subunit gamma) (PI3K-gamma) (EC 2.7.1.153) (Phosphatidylinositol-4,5-bisphosphate 3-kinase 110 kDa catalytic subunit gamma) (PtdIns-3-kinase subunit p110-gamma) (p120-PI3K) 1.583 5 TOP1_HUMAN DNA topoisomerase 1 (EC 5.99.1.2) (DNA topoisomerase I) 1.583 2 TOP1M_HUMAN DNA topoisomerase I, mitochondrial (TOP1mt) (EC 5.99.1.2) 1.582 1 P3C2A_HUMAN Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha (PtdIns-3-kinase C2 subunit alpha) (PI3K-C2-alpha) (EC 2.7.1.154) (Phosphoinositide 3-kinase-C2-alpha) 1.564 6 NMDE1_HUMAN Glutamate [NMDA] receptor subunit epsilon-1 (N-methyl D-aspartate receptor subtype 2A) (NMDAR2A) (NR2A) (hNR2A) 1.564 6 NMDE2_HUMAN Glutamate [NMDA] receptor subunit epsilon-2 (N-methyl D-aspartate receptor subtype 2B) (NMDAR2B) (NR2B) (N-methyl-D-aspartate receptor subunit 3) (hNR3) (NR3) 1.564 4 NMDE3_HUMAN Glutamate [NMDA] receptor subunit epsilon-3 (N-methyl D-aspartate receptor subtype 2C) (NMDAR2C) (NR2C) 1.518 7 GRIA1_HUMAN Glutamate receptor 1 (GluR-1) (GluR-A) (GluR-K1) (Glutamate receptor ionotropic, AMPA 1) (AMPA-selective glutamate receptor 1) 1.518 1 GRIA3_HUMAN Glutamate receptor 3 (GluR-3) (GluR-C) (GluR-K3) (Glutamate receptor ionotropic, AMPA 3) (AMPA-selective glutamate receptor 3) 1.518 1 GRIK3_HUMAN Glutamate receptor, ionotropic kainate 3 (Glutamate receptor 7) (GluR-7) (GluR7) (Excitatory amino acid receptor 5) (EAA5) 1.518 1 GRIA4_HUMAN Glutamate receptor 4 (GluR-4) (GluR4) (GluR-D) (Glutamate receptor ionotropic, AMPA 4) (AMPA-selective glutamate receptor 4) 1.518 2 GRIK1_HUMAN Glutamate receptor, ionotropic kainate 1 (Glutamate receptor 5) (GluR-5) (GluR5) (Excitatory amino acid receptor 3) (EAA3) 1.518 1 GRIK4_HUMAN Glutamate receptor, ionotropic kainate 4 (Glutamate receptor KA-1) (KA1) (Excitatory amino acid receptor 1) (EAA1) 1.518 1 GRIA2_HUMAN Glutamate receptor 2 (GluR-2) (GluR-B) (GluR-K2) (Glutamate receptor ionotropic, AMPA 2) (AMPA-selective glutamate receptor 2) 1.518 1 GRIK2_HUMAN Glutamate receptor, ionotropic kainate 2 (Glutamate receptor 6) (GluR-6) (GluR6) (Excitatory amino acid receptor 4) (EAA4) 1.518 1 GRIK5_HUMAN Glutamate receptor, ionotropic kainate 5 (Glutamate receptor KA-2) (KA2) (Excitatory amino acid receptor 2) (EAA2) 1.435 1 GALK1_HUMAN Galactokinase (EC 2.7.1.6) (Galactose kinase) 1.396 2 DAPK1_HUMAN Death-associated protein kinase 1 (DAP kinase 1) (EC 2.7.11.1) 1.392 2 METK1_HUMAN S-adenosylmethionine synthetase isoform type-1 (AdoMet synthetase 1) (EC 2.5.1.6) (Methionine adenosyltransferase 1) (MAT 1) (Methionine adenosyltransferase I/III) (MAT-I/III) 1.392 2 METK2_HUMAN S-adenosylmethionine synthetase isoform type-2 (AdoMet synthetase 2) (EC 2.5.1.6) (Methionine adenosyltransferase 2) (MAT 2) (Methionine adenosyltransferase II) (MAT-II) 1.389 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 1.36 6 ANPRA_HUMAN Atrial natriuretic peptide receptor 1 (EC 4.6.1.2) (Atrial natriuretic peptide receptor type A) (ANPR-A) (ANP-A) (NPR-A) (Guanylate cyclase A) (GC-A) 1.36 1 ANPRB_HUMAN Atrial natriuretic peptide receptor 2 (EC 4.6.1.2) (Atrial natriuretic peptide receptor type B) (ANPR-B) (ANP-B) (NPR-B) (Guanylate cyclase B) (GC-B) 1.34 3 ITAL_HUMAN Integrin alpha-L (Leukocyte adhesion glycoprotein LFA-1 alpha chain) (LFA-1A) (Leukocyte function-associated molecule 1 alpha chain) (CD11 antigen-like family member A) (CD antigen CD11a) 1.327 2 KCNK1_HUMAN Potassium channel subfamily K member 1 (Inward rectifying potassium channel protein TWIK-1) (Potassium channel KCNO1) 1.327 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 1.327 1 KCNK2_HUMAN Potassium channel subfamily K member 2 (Outward rectifying potassium channel protein TREK-1) (TREK-1 K(+) channel subunit) (Two pore potassium channel TPKC1) (Two pore domain potassium channel TREK-1) 1.327 2 KCNK6_HUMAN Potassium channel subfamily K member 6 (Inward rectifying potassium channel protein TWIK-2) (TWIK-originated similarity sequence) 1.3 1 COA2_HUMAN nil #### component 27: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.247 1 SUB42 >= 1 K 0.181 81 SUB515 O-N-C-C 0.163 96 SUB396 N(~C)(~O) 0.159 106 SUB302 N-O 0.145 2 SUB51 >= 1 Mg 0.13 13 SUB630 S-C:C:C-N 0.127 47 SUB559 O=N-C:C 0.125 51 SUB455 N(-C)(=O) 0.122 59 SUB424 N=O 0.121 44 SUB402 N(~O)(~O) 0.121 206 SUB674 O=C-C=C-N 0.121 44 SUB456 N(-O)(=O) 0.105 25 SUB737 Cc1cc(S)ccc1 0.102 27 SUB800 CC1CC(S)CCC1 0.097 8 SUB535 S-C:C-O 0.097 8 SUB763 Oc1c(S)cccc1 0.095 6 SUB649 O=N-C:C-N 0.094 1024 SUB13 >= 16 C 0.093 14 SUB721 Oc1ccc(S)cc1 0.093 14 SUB784 OC1CCC(S)CC1 0.091 9 SUB826 OC1C(S)CCCC1 0.088 9 SUB747 Sc1cc(N)ccc1 0.087 10 SUB810 SC1CC(N)CCC1 0.084 96 SUB695 O=C-C-C-C-C=O 0.08 110 SUB738 Cc1cc(N)ccc1 0.076 149 SUB801 CC1CC(N)CCC1 0.072 70 SUB32 >= 2 P 0.068 544 SUB554 O=C-C=C 0.066 1191 SUB3 >= 16 H 0.064 384 SUB673 O=C-C=C-[#1] 0.062 62 SUB158 >= 3 any ring size 5 0.061 2 SUB744 Oc1cc(Cl)ccc1 0.061 2 SUB807 OC1CC(Cl)CCC1 0.06 87 SUB651 O=C-N-C=O 0.059 14 SUB707 O=C-C-C-C-C(=O)-C 0.057 212 SUB686 O=C-C-C-C-N 0.057 745 SUB392 N(~C)(~C)(~C) 0.055 49 SUB161 >= 3 saturated or aromatic heteroatom-containing ring size 5 0.055 37 SUB771 Nc1c(N)cccc1 0.055 37 SUB834 NC1C(N)CCCC1 0.055 622 SUB503 N-C=C-[#1] 0.052 95 SUB648 O=C-N-C-N 0.051 20 SUB764 Oc1c(N)cccc1 0.05 66 SUB534 S-C:C-N 0.049 197 SUB694 O=C-C-C-C-C-O 0.049 220 SUB532 S-C:C-C 0.048 30 SUB449 C(-H)(=O) 0.048 686 SUB574 O-C-C=C 0.047 813 SUB21 >= 4 O 0.047 44 SUB831 SC1C(N)CCCC1 0.045 43 SUB768 Sc1c(N)cccc1 0.044 524 SUB570 N-C-C-N 0.044 43 SUB544 O-C:C-N 0.043 177 SUB486 N:C:C:N 0.043 376 SUB691 O-C-C-C-C-C-O 0.042 663 SUB620 O-C-C=C-C 0.042 6 SUB479 S-C=N-[#1] 0.041 192 SUB463 O-C-C=O 0.041 192 SUB538 O=C-C-O 0.04 11 SUB837 ClC1C(Cl)CCCC1 0.04 11 SUB774 Clc1c(Cl)cccc1 0.04 1041 SUB186 >= 2 any ring size 6 0.04 222 SUB384 C(~S)(:C) 0.04 11 SUB530 Cl-C-C-Cl 0.04 11 SUB527 Cl-C:C-Cl 0.04 79 SUB489 N-C=N-[#1] 0.04 49 SUB23 >= 16 O 0.039 1 SUB5 >= 1 Li 0.039 120 SUB501 C-S-C:C 0.039 147 SUB659 C-C-S-C-C 0.039 39 SUB827 OC1C(N)CCCC1 0.039 80 SUB688 O=C-C-C-C=O 0.038 13 SUB588 N-C:C-O-[#1] 0.038 1373 SUB334 C(~C)(~C)(~C) 0.037 14 SUB437 C(-C)(-H)(=O) 0.037 474 SUB672 O=C-C=C-C 0.037 673 SUB182 >= 1 saturated or aromatic heteroatom-containing ring size 6 0.037 817 SUB450 C(-N)(=C) 0.037 200 SUB548 N-C:C-N 0.036 724 SUB546 N-C:C-C 0.036 740 SUB377 C(~N)(:C) 0.036 556 SUB181 >= 1 saturated or aromatic nitrogen-containing ring size 6 0.036 7 SUB482 O-S-C:C 0.036 131 SUB625 O=C-C:C-N 0.035 722 SUB438 C(-C)(-N)(=C) 0.035 369 SUB668 C=C-C-O-[#1] 0.035 511 SUB612 N-C-C-N-C 0.033 602 SUB615 C-C-O-C-C 0.033 1156 SUB444 C(-C)(=O) 0.033 20 SUB569 N#C-C-C 0.032 122 SUB408 O(~C)(~P) 0.032 3 SUB788 SC1CCC(S)CC1 0.032 21 SUB430 C(#N)(-C) 0.032 3 SUB725 Sc1ccc(S)cc1 0.032 1024 SUB536 O=C-C-C 0.031 566 SUB193 >= 3 any ring size 6 0.03 191 SUB500 N-C:C:N 0.03 541 SUB378 C(~N)(:C)(:C) 0.03 245 SUB22 >= 8 O 0.029 3 SUB650 O=N-C:C-O # positive weight on protein domain 0.267 3 PF08403 Amino acid permease N-terminal 0.257 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.224 14 PF00324 Amino acid permease 0.191 2 PF03522 K-Cl Co-transporter type 1 (KCC1), 0.138 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.122 6 PF08763 Voltage gated calcium channel IQ domain 0.12 2 PF02743 Cache domain 0.12 2 PF08399 VWA N-terminal 0.12 2 PF08473 Neuronal voltage-dependent calcium channel alpha 2acd 0.116 7 PF00045 Hemopexin 0.116 7 PF01471 Putative peptidoglycan binding domain 0.112 1 PF01596 O-methyltransferase 0.112 8 PF00413 Matrixin 0.11 1 PF02166 Androgen receptor 0.104 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.094 6 PF00092 von Willebrand factor type A domain 0.09 2 PF02525 Flavodoxin-like fold 0.077 1 PF03073 TspO/MBR family 0.074 2 PF07884 Vitamin K epoxide reductase family 0.073 3 PF00459 Inositol monophosphatase family 0.07 5 PF00625 Guanylate kinase 0.069 4 PF00962 Adenosine/AMP deaminase 0.066 29 PF00520 Ion transport protein 0.066 8 PF06512 Sodium ion transport-associated 0.063 16 PF00171 Aldehyde dehydrogenase family 0.062 2 PF00405 Transferrin 0.061 3 PF00156 Phosphoribosyl transferase domain 0.061 1 PF10397 Adenylosuccinate lyase C-terminus 0.06 2 PF00903 Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily 0.057 1 PF10420 Cytokine interleukin-12p40 C-terminus 0.055 4 PF00211 Adenylate and Guanylate cyclase catalytic domain 0.054 28 PF00106 short chain dehydrogenase 0.053 1 PF00958 GMP synthase C terminal domain 0.053 3 PF03949 Malic enzyme, NAD binding domain 0.053 3 PF00390 Malic enzyme, N-terminal domain 0.052 2 PF01061 ABC-2 type transporter 0.051 7 PF00056 lactate/malate dehydrogenase, NAD binding domain 0.051 7 PF02866 lactate/malate dehydrogenase, alpha/beta C-terminal domain 0.05 6 PF00850 Histone deacetylase domain 0.05 3 PF01370 NAD dependent epimerase/dehydratase family 0.049 6 PF00248 Aldo/keto reductase family 0.047 1 PF09396 Thrombin light chain 0.047 2 PF03414 Glycosyltransferase family 6 0.044 1 PF00201 UDP-glucoronosyl and UDP-glucosyl transferase 0.044 3 PF00167 Fibroblast growth factor 0.043 3 PF01590 GAF domain 0.042 2 PF00040 Fibronectin type II domain 0.042 1 PF00514 Armadillo/beta-catenin-like repeat 0.041 9 PF00107 Zinc-binding dehydrogenase 0.041 2 PF01180 Dihydroorotate dehydrogenase 0.041 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.038 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.038 1 PF01268 Formate--tetrahydrofolate ligase 0.038 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.037 1 PF08709 Inositol 1,4,5-trisphosphate/ryanodine receptor 0.037 1 PF08454 RyR and IP3R Homology associated 0.037 1 PF01365 RIH domain 0.037 3 PF00102 Protein-tyrosine phosphatase 0.037 1 PF02223 Thymidylate kinase 0.037 1 PF02815 MIR domain 0.037 1 PF02026 RyR domain 0.037 8 PF00464 Serine hydroxymethyltransferase 0.037 1 PF06459 Ryanodine Receptor TM 4-6 0.036 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.035 2 PF00357 Integrin alpha cytoplasmic region 0.034 2 PF00206 Lyase 0.033 2 PF03360 Glycosyltransferase family 43 0.033 1 PF00303 Thymidylate synthase 0.032 1 PF06387 D1 dopamine receptor-interacting protein (calcyon), 0.031 2 PF00020 TNFR/NGFR cysteine-rich region 0.031 1 PF00821 Phosphoenolpyruvate carboxykinase 0.031 14 PF00061 Lipocalin / cytosolic fatty-acid binding protein family 0.03 1 PF01687 Riboflavin kinase 0.028 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.028 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.028 2 PF03372 Endonuclease/Exonuclease/phosphatase family 0.028 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.027 1 PF10590 Pyridoxine 5"-phosphate oxidase C-terminal dimerisation region 0.027 1 PF01243 Pyridoxamine 5"-phosphate oxidase 0.025 1 PF03454 MoeA C-terminal region (domain IV), 0.025 1 PF03453 MoeA N-terminal region (domain I and II), 0.025 1 PF02828 L27 domain 0.025 1 PF02146 Sir2 family 0.025 2 PF00305 Lipoxygenase 0.025 1 PF00994 Probable molybdopterin binding domain 0.024 3 PF08702 Fibrinogen alpha/beta chain family 0.024 1 PF02233 NAD(P), transhydrogenase beta subunit 0.024 3 PF00147 Fibrinogen beta and gamma chains, C-terminal globular domain 0.024 6 PF00702 haloacid dehalogenase-like hydrolase 0.024 4 PF00690 Cation transporter/ATPase, N-terminus 0.024 9 PF00497 Bacterial extracellular solute-binding proteins, family 3 0.024 4 PF00689 Cation transporting ATPase, C-terminus 0.023 3 PF00128 Alpha amylase, catalytic domain 0.023 1 PF05652 Scavenger mRNA decapping enzyme (DcpS), N-terminal 0.022 3 PF08441 Integrin alpha 0.022 4 PF00180 Isocitrate/isopropylmalate dehydrogenase 0.022 4 PF00709 Adenylosuccinate synthetase 0.021 2 PF01571 Aminomethyltransferase folate-binding domain 0.021 2 PF05222 Alanine dehydrogenase/PNT, N-terminal domain 0.021 3 PF00117 Glutamine amidotransferase class-I # high scoring drugs 16.043 6 24015 potassium chloride 13.765 1 3092847 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide 13.287 1 4849 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid 12.851 5 2471 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid 12.354 1 448317 1-[4-[4-[4-(2-ethoxyphenyl)sulfanyl-3-nitro-phenyl]-2-pyridyl]piperazin-1-yl]ethanone 10.397 1 5281081 (E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-diethyl-prop-2-enamide 9.998 12 2265 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine 9.982 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 9.854 1 888 magnesium(2+) 9.664 6 24083 magnesium sulfate 9.414 1 115355 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione 9.199 1 4497 O3-isopropyl O5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 9.16 1 172469 1-amino-4-[4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid 9.056 2 4507 O3-ethyl O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 9.039 3 4474 O3-[2-[benzyl(methyl)amino]ethyl] O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 9.001 1 123648 2-nitro-5-sulfanyl-benzoic acid 8.85 9 5440 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine 8.822 1 65866 O3-[2-[3,3-diphenylpropyl(methyl)amino]-1,1-dimethyl-ethyl] O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 8.582 3 5452 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine 8.458 3 9052 2-hydroxy-3-[1-(4-nitrophenyl)-3-oxo-butyl]chromen-4-one 8.328 2 3784 O3-isopropyl O5-methyl 4-(2,1,3-benzoxadiazol-7-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate 8.259 1 4078 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfinyl-phenothiazine 8.225 4 3278 2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid 7.914 1 4499 O3-isobutyl O5-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 7.796 1 4485 dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 7.672 2 4493 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione 7.598 1 1893 7-nitro-1H-indazole 7.416 7 3380 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one 7.365 1 4495 N-(4-nitro-2-phenoxy-phenyl)methanesulfonamide 7.276 3 97535 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 7.207 3 10180 1-(2-diethylaminoethylamino)-4-methyl-thioxanthen-9-one 7.14 1 4506 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one 7.137 5 28486 lithium(1+) 7.118 1 3397 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide 6.998 1 4470790 5-methoxy-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione 6.99 1 4470566 1ft4 6.887 3 2802 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one 6.663 1 5494439 (2S)-N-(4-guanidinobutyl)-1-[(2S)-4-methyl-2-[(4-nitrobenzoyl)amino]pentanoyl]pyrrolidine-2-carboxamide 6.642 1 5288453 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 6.618 1 145068 nitric oxide 6.484 1 449394 (2S)-2-acetamido-3-[4-(4-hydroxy-3,5-dinitro-phenoxy)phenyl]propanoic acid 6.42 1 656969 ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate 6.408 1 448014 1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea 6.392 2 2952 1-[[5-(4-nitrophenyl)-2-furyl]methyleneamino]imidazolidine-2,4-dione 6.29 1 1649 3-bromo-7-nitro-2H-indazole 6.239 0 980 4-nitrophenol 6.09 3 5359268 aluminum 6.036 1 4995 [hydroxy(oxido)phosphoryl] hydrogen phosphate 5.659 1 1003 dihydrogen phosphate 5.644 1 3657 hydroxyurea 5.54 1 11963622 iron(4+); nitroxyl anion; pentacyanide 5.503 4 129211 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide 5.47 1 445018 (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-hexahydropyrimidine-4-carbohydroxamic acid 5.467 2 441185 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-3-yl]ethanone 5.373 1 448575 S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 4-nitrobutanethioate 5.334 1 9864 cyanamide 5.222 0 24485 diiodomercury 5.207 2 3759 N'-benzyl-5-methyl-isoxazole-3-carbohydrazide 5.15 2 2159 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-benzamide 4.981 1 448577 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 4.921 2 3899 5-methyl-N-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxamide 4.845 1 21501 5-nitro-1H-indazole 4.841 1 3001055 (E)-N1-[2-[[5-(dimethylaminomethyl)-2-furyl]methylsulfanyl]ethyl]-N1'-methyl-2-nitro-ethene-1,1-diamine 4.807 4 25419 [dichloro(phosphono)methyl]phosphonic acid 4.758 1 119607 4-(5-methyl-3-phenyl-isoxazol-4-yl)benzenesulfonamide 4.739 1 4368 2-[(4-methoxyphenyl)sulfonyl-(3-pyridylmethyl)amino]-3-methyl-benzenecarbohydroxamic acid 4.723 1 449207 (2S,3R)-2-[4-[2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 4.723 2 449205 (2S,3R)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 4.722 1 448650 4-oxo-1,2,5-oxadiazole-3-carboxylic acid 4.688 1 3520 guanidine 4.663 2 5212 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one 4.642 5 5073 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidyl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one 4.639 10 72287 (2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethyl-propan-1-amine 4.635 2 6860 methylmercury(1+) 4.593 1 5289389 benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonyl-piperazine-1-carboxylate 4.567 1 445443 zinc trihydrate 4.536 2 449209 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 4.515 1 115237 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidyl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one 4.411 3 5361 8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid 4.387 1 1176 urea 4.377 4 5005498 9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one 4.363 1 3033637 (E)-N1-[2-[[2-(dimethylaminomethyl)thiazol-4-yl]methylsulfanyl]ethyl]-N1'-methyl-2-nitro-ethene-1,1-diamine 4.341 3 4747 10-[3-(4-hydroxy-1-piperidyl)propyl]phenothiazine-2-carbonitrile 4.3 1 110634 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one 4.3 5 284 formic acid 4.268 1 5288814 (3R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carbohydroxamic acid 4.13 3 18104 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one 4.126 1 447961 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]thiazol-2-amine 4.115 12 4940 1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one 4.115 1 26035 1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]ethanone 4.059 2 4510 2,3-dinitrooxypropyl nitrate 4.002 1 5287415 (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(methanesulfonamido)pyrrolidine-2-carbohydroxamic acid 3.926 1 445010 (2R)-4-(methoxyamino)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carbohydroxamic acid 3.911 1 24239 6-nitro-1H-indazole 3.892 1 444732 (2E,4E,6R)-7-(4-dimethylaminophenyl)-4,6-dimethyl-7-oxo-hepta-2,4-dienehydroxamic acid 3.872 1 6369390 hydroxy-methyl-oxo-phosphonium 3.806 2 23723 [2,3-dinitrooxy-1-(nitrooxymethyl)propyl] nitrate 3.765 3 5734 1,2-benzoxazol-3-ylmethanesulfonamide 3.662 1 298 2,2-dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide 3.637 1 5288596 N-[4-[[(1R)-1-(hydroxycarbamoyl)-2-methyl-propyl]-(2-morpholinoethyl)sulfamoyl]phenyl]-4-pentyl-benzamide # high scoring proteins 11.124 1 Q9NY47_HUMAN nil 11.124 6 CAC2D_HUMAN nil 9.78 8 CCG1_HUMAN Voltage-dependent calcium channel gamma-1 subunit (Dihydropyridine-sensitive L-type, skeletal muscle calcium channel subunit gamma) 9.385 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 8.151 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 8.151 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 8.151 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 7.43 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 7.43 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 5.99 3 MMP2_HUMAN 72 kDa type IV collagenase (EC 3.4.24.24) (72 kDa gelatinase) (Matrix metalloproteinase-2) (MMP-2) (Gelatinase A) (TBE-1) [Cleaved into: PEX] 5.99 6 MMP9_HUMAN Matrix metalloproteinase-9 (MMP-9) (EC 3.4.24.35) (92 kDa type IV collagenase) (92 kDa gelatinase) (Gelatinase B) (GELB) [Cleaved into: 67 kDa matrix metalloproteinase-9, 82 kDa matrix metalloproteinase-9] 5.075 1 MMP16_HUMAN Matrix metalloproteinase-16 (MMP-16) (EC 3.4.24.-) (Membrane-type matrix metalloproteinase 3) (MT-MMP 3) (MTMMP3) (Membrane-type-3 matrix metalloproteinase) (MT3-MMP) (MT3MMP) (MMP-X2) 4.863 7 MMP13_HUMAN Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13) 4.863 6 MMP8_HUMAN Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL) 4.863 14 MMP3_HUMAN Stromelysin-1 (SL-1) (EC 3.4.24.17) (Matrix metalloproteinase-3) (MMP-3) (Transin-1) 4.863 6 MMP12_HUMAN Macrophage metalloelastase (MME) (EC 3.4.24.65) (Matrix metalloproteinase-12) (MMP-12) (Macrophage elastase) (ME) (hME) 4.256 3 COMT_HUMAN Catechol O-methyltransferase (EC 2.1.1.6) 4.058 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 3.519 6 C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (C1-THF synthase) [Includes: Methylenetetrahydrofolate dehydrogenase (EC 1.5.1.5), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9), Formyltetrahydrofolate synthetase (EC 6.3.4.3)] 3.293 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 3.236 2 PUR8_HUMAN Adenylosuccinate lyase (ASL) (EC 4.3.2.2) (Adenylosuccinase) (ASase) 2.951 19 BZRP_HUMAN nil 2.905 3 ITAL_HUMAN Integrin alpha-L (Leukocyte adhesion glycoprotein LFA-1 alpha chain) (LFA-1A) (Leukocyte function-associated molecule 1 alpha chain) (CD11 antigen-like family member A) (CD antigen CD11a) 2.816 1 GEPH_HUMAN Gephyrin [Includes: Molybdopterin adenylyltransferase (MPT adenylyltransferase) (EC 2.7.7.n5) (Domain G), Molybdopterin molybdenumtransferase (MPT Mo-transferase) (EC 2.-.-.-) (Domain E)] 2.461 4 GUAA_HUMAN GMP synthase [glutamine-hydrolyzing] (EC 6.3.5.2) (Glutamine amidotransferase) (GMP synthetase) 2.43 4 NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (EC 1.10.99.2) (NRH dehydrogenase [quinone] 2) (NRH:quinone oxidoreductase 2) (Quinone reductase 2) (QR2) 2.43 8 NQO1_HUMAN NAD(P)H dehydrogenase [quinone] 1 (EC 1.6.5.2) (Quinone reductase 1) (QR1) (NAD(P)H:quinone oxidoreductase 1) (DT-diaphorase) (DTD) (Azoreductase) (Phylloquinone reductase) (Menadione reductase) 2.386 1 CAC1F_HUMAN Voltage-dependent L-type calcium channel subunit alpha-1F (Voltage-gated calcium channel subunit alpha Cav1.4) 2.386 2 CAC1B_HUMAN Voltage-dependent N-type calcium channel subunit alpha-1B (Voltage-gated calcium channel subunit alpha Cav2.2) (Calcium channel, L type, alpha-1 polypeptide isoform 5) (Brain calcium channel III) (BIII) 2.386 5 CAC1A_HUMAN Voltage-dependent P/Q-type calcium channel subunit alpha-1A (Voltage-gated calcium channel subunit alpha Cav2.1) (Calcium channel, L type, alpha-1 polypeptide isoform 4) (Brain calcium channel I) (BI) 2.386 6 CAC1C_HUMAN Voltage-dependent L-type calcium channel subunit alpha-1C (Voltage-gated calcium channel subunit alpha Cav1.2) (Calcium channel, L type, alpha-1 polypeptide, isoform 1, cardiac muscle) 2.386 1 CAC1D_HUMAN Voltage-dependent L-type calcium channel subunit alpha-1D (Voltage-gated calcium channel subunit alpha Cav1.3) (Calcium channel, L type, alpha-1 polypeptide, isoform 2) 2.386 2 CAC1S_HUMAN Voltage-dependent L-type calcium channel subunit alpha-1S (Voltage-gated calcium channel subunit alpha Cav1.1) (Calcium channel, L type, alpha-1 polypeptide, isoform 3, skeletal muscle) 2.325 1 MAOX_HUMAN NADP-dependent malic enzyme (NADP-ME) (EC 1.1.1.40) (Malic enzyme 1) 2.325 7 MAOM_HUMAN NAD-dependent malic enzyme, mitochondrial (NAD-ME) (EC 1.1.1.38) (Malic enzyme 2) 2.325 1 MAON_HUMAN NADP-dependent malic enzyme, mitochondrial (NADP-ME) (EC 1.1.1.40) (Malic enzyme 3) 2.3 3 CTR1_HUMAN High affinity cationic amino acid transporter 1 (CAT-1) (CAT1) (System Y+ basic amino acid transporter) (Solute carrier family 7 member 1) (Ecotropic retroviral leukemia receptor homolog) (Ecotropic retrovirus receptor homolog) (ERR) 2.3 1 BAT1_HUMAN B(0,+)-type amino acid transporter 1 (B(0,+)AT) (Glycoprotein-associated amino acid transporter b0,+AT1) (Solute carrier family 7 member 9) 2.3 1 S12A7_HUMAN Solute carrier family 12 member 7 (Electroneutral potassium-chloride cotransporter 4) (K-Cl cotransporter 4) 2.3 3 XCT_HUMAN Cystine/glutamate transporter (Amino acid transport system xc-) (xCT) (Solute carrier family 7 member 11) (Calcium channel blocker resistance protein CCBR1) 2.3 3 LAT2_HUMAN Large neutral amino acids transporter small subunit 2 (L-type amino acid transporter 2) (hLAT2) (Solute carrier family 7 member 8) 2.3 3 CTR4_HUMAN Cationic amino acid transporter 4 (CAT-4) (CAT4) (Solute carrier family 7 member 4) 2.3 3 CTR3_HUMAN Cationic amino acid transporter 3 (CAT-3) (Cationic amino acid transporter y+) (Solute carrier family 7 member 3) 2.3 2 CTR2_HUMAN Low affinity cationic amino acid transporter 2 (CAT-2) (CAT2) (Solute carrier family 7 member 2) 2.3 2 S12A5_HUMAN Solute carrier family 12 member 5 (Electroneutral potassium-chloride cotransporter 2) (K-Cl cotransporter 2) (hKCC2) (Neuronal K-Cl cotransporter) 2.168 2 IL12B_HUMAN Interleukin-12 subunit beta (IL-12B) (IL-12 subunit p40) (Cytotoxic lymphocyte maturation factor 40 kDa subunit) (CLMF p40) (NK cell stimulatory factor chain 2) (NKSF2) 2.146 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 2.146 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 2.103 3 FAS_HUMAN Fatty acid synthase (EC 2.3.1.85) [Includes: [Acyl-carrier-protein] S-acetyltransferase (EC 2.3.1.38), [Acyl-carrier-protein] S-malonyltransferase (EC 2.3.1.39), 3-oxoacyl-[acyl-carrier-protein] synthase (EC 2.3.1.41), 3-oxoacyl-[acyl-carrier-protein] reductase (EC 1.1.1.100), 3-hydroxypalmitoyl-[acyl-carrier-protein] dehydratase (EC 4.2.1.61), Enoyl-[acyl-carrier-protein] reductase (EC 1.3.1.10), Oleoyl-[acyl-carrier-protein] hydrolase (EC 3.1.2.14)] 2.07 2 MTDC_HUMAN Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial [Includes: NAD-dependent methylenetetrahydrofolate dehydrogenase (EC 1.5.1.15), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9)] 2.067 3 PNPO_HUMAN Pyridoxine-5'-phosphate oxidase (EC 1.4.3.5) (Pyridoxamine-phosphate oxidase) 2.036 3 NNTM_HUMAN NAD(P) transhydrogenase, mitochondrial (EC 1.6.1.2) (Nicotinamide nucleotide transhydrogenase) (Pyridine nucleotide transhydrogenase) 2.002 2 VKORL_HUMAN Vitamin K epoxide reductase complex subunit 1-like protein 1 (VKORC1-like protein 1) 2.002 6 VKOR1_HUMAN Vitamin K epoxide reductase complex subunit 1 (EC 1.1.4.1) (Vitamin K1 2,3-epoxide reductase subunit 1) 1.99 3 GMPR1_HUMAN GMP reductase 1 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 1) (Guanosine monophosphate reductase 1) 1.99 2 GMPR2_HUMAN GMP reductase 2 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 2) (Guanosine monophosphate reductase 2) 1.963 1 ITA11_HUMAN Integrin alpha-11 1.946 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 1.845 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 1.8 1 CSKP_HUMAN Peripheral plasma membrane protein CASK (hCASK) (EC 2.7.11.1) (Calcium/calmodulin-dependent serine protein kinase) (Protein lin-2 homolog) 1.73 2 DHB4_HUMAN Peroxisomal multifunctional enzyme type 2 (MFE-2) (D-bifunctional protein) (DBP) (17-beta-hydroxysteroid dehydrogenase 4) (17-beta-HSD 4) [Includes: 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35), 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholest-24-enoyl-CoA hydratase (EC 4.2.1.107)] 1.704 4 PUR1_HUMAN Amidophosphoribosyltransferase (ATase) (EC 2.4.2.14) (Glutamine phosphoribosylpyrophosphate amidotransferase) (GPAT) 1.695 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 1.687 1 SCN8A_HUMAN Sodium channel protein type 8 subunit alpha (Sodium channel protein type VIII subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.6) 1.676 3 TRFL_HUMAN Lactotransferrin (Lactoferrin) (EC 3.4.21.-) (Talalactoferrin) [Cleaved into: Kaliocin-1, Lactoferroxin-A, Lactoferroxin-B, Lactoferroxin-C] 1.676 3 TRFE_HUMAN Serotransferrin (Transferrin) (Siderophilin) (Beta-1 metal-binding globulin) 1.668 1 UDB28_HUMAN UDP-glucuronosyltransferase 2B28 (UDPGT 2B28) (EC 2.4.1.17) 1.629 6 LGUL_HUMAN Lactoylglutathione lyase (EC 4.4.1.5) (Methylglyoxalase) (Aldoketomutase) (Glyoxalase I) (Glx I) (Ketone-aldehyde mutase) (S-D-lactoylglutathione methylglyoxal lyase) 1.629 1 HPPD_HUMAN 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27) (4-hydroxyphenylpyruvic acid oxidase) (HPPDase) (4HPPD) (HPD) 1.62 2 IMPA1_HUMAN Inositol monophosphatase 1 (IMPase 1) (IMP 1) (EC 3.1.3.25) (Inositol-1(or 4)-monophosphatase 1) (Lithium-sensitive myo-inositol monophosphatase A1) 1.62 1 INPP_HUMAN Inositol polyphosphate 1-phosphatase (IPPase) (IPP) (EC 3.1.3.57) 1.62 1 IMPA2_HUMAN Inositol monophosphatase 2 (IMPase 2) (IMP 2) (EC 3.1.3.25) (Inositol-1(or 4)-monophosphatase 2) (Myo-inositol monophosphatase A2) 1.617 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 1.617 19 AT1A1_HUMAN Sodium/potassium-transporting ATPase subunit alpha-1 (Na(+)/K(+) ATPase alpha-1 subunit) (EC 3.6.3.9) (Sodium pump subunit alpha-1) 1.617 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 1.603 1 CTNB1_HUMAN Catenin beta-1 (Beta-catenin) 1.553 1 ANTR2_HUMAN Anthrax toxin receptor 2 (Capillary morphogenesis gene 2 protein) (CMG-2) 1.544 2 FRAP_HUMAN Serine/threonine-protein kinase mTOR (EC 2.7.11.1) (Mammalian target of rapamycin) (mTOR) (FKBP12-rapamycin complex-associated protein) (FK506-binding protein 12-rapamycin complex-associated protein 1) (Rapamycin target protein 1) (RAPT1) 1.515 1 O43923_HUMAN Metalloproteinase 1.51 2 CFAB_HUMAN Complement factor B (EC 3.4.21.47) (C3/C5 convertase) (Properdin factor B) (Glycine-rich beta glycoprotein) (GBG) (PBF2) [Cleaved into: Complement factor B Ba fragment, Complement factor B Bb fragment] 1.497 5 AMYS_HUMAN nil 1.497 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 1.47 1 MDHM_HUMAN Malate dehydrogenase, mitochondrial (EC 1.1.1.37) 1.47 4 LDHB_HUMAN L-lactate dehydrogenase B chain (LDH-B) (EC 1.1.1.27) (LDH heart subunit) (LDH-H) (Renal carcinoma antigen NY-REN-46) 1.47 3 LDHA_HUMAN L-lactate dehydrogenase A chain (LDH-A) (EC 1.1.1.27) (LDH muscle subunit) (LDH-M) (Renal carcinoma antigen NY-REN-59) (Cell proliferation-inducing gene 19 protein) 1.47 1 LDH6A_HUMAN L-lactate dehydrogenase A-like 6A (EC 1.1.1.27) 1.47 1 LDH6B_HUMAN L-lactate dehydrogenase A-like 6B (EC 1.1.1.27) 1.47 1 MDHC_HUMAN Malate dehydrogenase, cytoplasmic (EC 1.1.1.37) (Cytosolic malate dehydrogenase) 1.47 1 LDHC_HUMAN L-lactate dehydrogenase C chain (LDH-C) (EC 1.1.1.27) (LDH testis subunit) (LDH-X) (Cancer/testis antigen 32) (CT32) 1.449 1 ITA2B_HUMAN Integrin alpha-IIb (Platelet membrane glycoprotein IIb) (GPalpha IIb) (GPIIb) (CD antigen CD41) [Cleaved into: Integrin alpha-IIb heavy chain, Integrin alpha-IIb light chain, form 1, Integrin alpha-IIb light chain, form 2] 1.443 3 MPIP2_HUMAN M-phase inducer phosphatase 2 (EC 3.1.3.48) (Dual specificity phosphatase Cdc25B) 1.421 8 DTYMK_HUMAN nil 1.373 1 HDAC6_HUMAN Histone deacetylase 6 (HD6) (EC 3.5.1.98) 1.373 2 SCN9A_HUMAN Sodium channel protein type 9 subunit alpha (Sodium channel protein type IX subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.7) (Neuroendocrine sodium channel) (hNE-Na) (Peripheral sodium channel 1) (PN1) 1.373 27 SCN5A_HUMAN Sodium channel protein type 5 subunit alpha (Sodium channel protein type V subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.5) (Sodium channel protein cardiac muscle subunit alpha) (HH1) 1.373 14 SC10A_HUMAN nil 1.373 1 SCN2A_HUMAN Sodium channel protein type 2 subunit alpha (Sodium channel protein type II subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.2) (Sodium channel protein brain II subunit alpha) (HBSC II) 1.373 6 SCN1A_HUMAN Sodium channel protein type 1 subunit alpha (Sodium channel protein type I subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.1) (Sodium channel protein brain I subunit alpha) 1.373 1 SCN3A_HUMAN Sodium channel protein type 3 subunit alpha (Sodium channel protein type III subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.3) (Sodium channel protein brain III subunit alpha) (Voltage-gated sodium channel subtype III) 1.373 1 SCN4A_HUMAN Sodium channel protein type 4 subunit alpha (Sodium channel protein type IV subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.4) (Sodium channel protein skeletal muscle subunit alpha) (SkM1) #### component 28: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.218 96 SUB695 O=C-C-C-C-C=O 0.137 165 SUB780 CC1CCC(N)CC1 0.119 11 SUB208 >= 5 saturated or aromatic carbon-only ring size 6 0.119 401 SUB683 O-C-C-C-C-N 0.118 10 SUB36 >= 4 S 0.116 197 SUB694 O=C-C-C-C-C-O 0.115 524 SUB376 C(~N)(~N) 0.114 119 SUB717 Cc1ccc(N)cc1 0.109 3 SUB305 N-P 0.106 261 SUB777 CC1CCC(C)CC1 0.104 440 SUB561 N-C-N-C 0.102 212 SUB686 O=C-C-C-C-N 0.1 426 SUB655 N-C-N-C-C 0.097 376 SUB691 O-C-C-C-C-C-O 0.096 37 SUB632 O-C:C-O-[#1] 0.096 404 SUB451 C(-N)(=N) 0.09 418 SUB17 >= 4 N 0.09 14 SUB677 N#C-C-C-C 0.089 117 SUB714 Cc1ccc(C)cc1 0.085 59 SUB424 N=O 0.083 20 SUB569 N#C-C-C 0.082 44 SUB402 N(~O)(~O) 0.082 149 SUB801 CC1CC(N)CCC1 0.082 44 SUB456 N(-O)(=O) 0.082 47 SUB559 O=N-C:C 0.081 21 SUB430 C(#N)(-C) 0.079 51 SUB455 N(-C)(=O) 0.077 202 SUB194 >= 3 saturated or aromatic carbon-only ring size 6 0.075 2 SUB51 >= 1 Mg 0.074 79 SUB489 N-C=N-[#1] 0.074 27 SUB409 O(~H)(~S) 0.074 358 SUB637 C-N-C-N-C 0.073 29 SUB610 Cl-C-C-N-C 0.072 359 SUB488 N-C=N-C 0.071 32 SUB230 >= 1 saturated or aromatic nitrogen-containing ring size 8 0.069 25 SUB420 C#N 0.068 1450 SUB20 >= 2 O 0.067 178 SUB591 C-C:C-O-[#1] 0.064 260 SUB439 C(-C)(-N)(=N) 0.064 189 SUB262 >= 4 aromatic rings 0.063 566 SUB193 >= 3 any ring size 6 0.063 336 SUB520 N=C-N-C 0.062 434 SUB249 >= 1 any ring size 10 0.062 94 SUB762 Oc1c(O)cccc1 0.06 181 SUB386 C(:C)(:C)(:C) 0.059 196 SUB250 >= 1 saturated or aromatic carbon-only ring size 10 0.058 49 SUB23 >= 16 O 0.057 563 SUB646 O=C-N-C-C 0.057 96 SUB545 O-C:C-O 0.054 13 SUB467 N#C-C=C 0.054 1559 SUB179 >= 1 any ring size 6 0.053 43 SUB509 S=C-N-C 0.053 24 SUB475 S:C:C:N 0.053 474 SUB672 O=C-C=C-C 0.052 384 SUB673 O=C-C=C-[#1] 0.052 309 SUB798 CC1CC(C)CCC1 0.051 164 SUB757 Cc1c(O)cccc1 0.051 1680 SUB19 >= 1 O 0.051 13 SUB588 N-C:C-O-[#1] 0.051 74 SUB631 O-C:C-O-C 0.05 167 SUB379 C(~N)(:C)(:N) 0.05 15 SUB835 NC1C(Cl)CCCC1 0.05 15 SUB772 Nc1c(Cl)cccc1 0.049 42 SUB201 >= 4 saturated or aromatic carbon-only ring size 6 0.048 1275 SUB180 >= 1 saturated or aromatic carbon-only ring size 6 0.047 190 SUB460 S(=O)(=O) 0.047 411 SUB598 O=C-C-C:C 0.045 86 SUB422 C=S 0.044 110 SUB738 Cc1cc(N)ccc1 0.044 214 SUB200 >= 4 any ring size 6 0.044 249 SUB715 Cc1ccc(O)cc1 0.043 95 SUB648 O=C-N-C-N 0.042 195 SUB459 S(-O)(=O) 0.042 46 SUB231 >= 1 saturated or aromatic heteroatom-containing ring size 8 0.042 324 SUB624 O=C-C:C-C 0.041 99 SUB35 >= 2 S 0.041 152 SUB251 >= 1 saturated or aromatic nitrogen-containing ring size 10 0.041 446 SUB647 O=C-N-C-[#1] 0.041 6 SUB649 O=N-C:C-N 0.04 70 SUB481 C:S:C-C 0.04 65 SUB364 C(~F)(~F) 0.04 49 SUB514 S:C:C-[#1] 0.039 23 SUB512 S=C-N-[#1] 0.039 3 SUB33 >= 4 P 0.039 120 SUB825 OC1C(O)CCCC1 0.038 817 SUB450 C(-N)(=C) 0.037 5 SUB493 N-C:O:C 0.037 635 SUB666 N-C:C-C-C 0.037 1055 SUB16 >= 2 N 0.037 122 SUB188 >= 2 saturated or aromatic nitrogen-containing ring size 6 0.036 30 SUB474 S-C:N:C 0.036 544 SUB554 O=C-C=C 0.036 194 SUB736 Cc1cc(O)ccc1 0.036 117 SUB360 C(~C)(:N)(:N) 0.035 235 SUB712 C-C(C)(C)-C-C 0.035 637 SUB419 C=N 0.035 940 SUB608 N-C-C-C:C 0.034 120 SUB501 C-S-C:C 0.034 1106 SUB300 N-H 0.034 182 SUB252 >= 1 saturated or aromatic heteroatom-containing ring size 10 # positive weight on protein domain 0.259 1 PF00186 Dihydrofolate reductase 0.192 1 PF00303 Thymidylate synthase 0.177 6 PF00051 Kringle domain 0.153 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.153 1 PF08035 Opioids neuropeptide 0.153 1 PF00976 Corticotropin ACTH domain 0.138 27 PF00089 Trypsin 0.133 1 PF02166 Androgen receptor 0.132 1 PF09396 Thrombin light chain 0.127 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.12 1 PF12497 Estrogen receptor beta 0.118 1 PF00097 Zinc finger, C3HC4 type (RING finger), 0.115 1 PF01596 O-methyltransferase 0.095 1 PF02223 Thymidylate kinase 0.088 6 PF08763 Voltage gated calcium channel IQ domain 0.086 8 PF00464 Serine hydroxymethyltransferase 0.086 18 PF00017 SH2 domain 0.085 1 PF01268 Formate--tetrahydrofolate ligase 0.085 11 PF00018 SH3 domain 0.083 2 PF01180 Dihydroorotate dehydrogenase 0.081 4 PF00194 Eukaryotic-type carbonic anhydrase 0.077 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.077 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.073 1 PF02008 CXXC zinc finger domain 0.073 1 PF01426 BAH domain 0.073 3 PF00643 B-box zinc finger 0.073 1 PF06464 DMAP1-binding Domain 0.07 2 PF00305 Lipoxygenase 0.07 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.069 5 PF00625 Guanylate kinase 0.068 2 PF08473 Neuronal voltage-dependent calcium channel alpha 2acd 0.068 2 PF02743 Cache domain 0.068 2 PF08399 VWA N-terminal 0.067 4 PF00551 Formyl transferase 0.065 2 PF08919 F-actin binding 0.061 2 PF01571 Aminomethyltransferase folate-binding domain 0.061 2 PF08669 Glycine cleavage T-protein C-terminal barrel domain 0.059 31 PF01094 Receptor family ligand binding region 0.059 18 PF00060 Ligand-gated ion channel 0.056 2 PF00903 Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily 0.056 1 PF02146 Sir2 family 0.055 3 PF02219 Methylenetetrahydrofolate reductase 0.053 1 PF00536 SAM domain (Sterile alpha motif), 0.053 1 PF01404 Ephrin receptor ligand binding domain 0.052 19 PF02798 Glutathione S-transferase, N-terminal domain 0.052 3 PF02769 AIR synthase related protein, C-terminal domain 0.052 3 PF00586 AIR synthase related protein, N-terminal domain 0.052 18 PF00043 Glutathione S-transferase, C-terminal domain 0.051 2 PF11825 Protein of unknown function (DUF3345), 0.051 29 PF00520 Ion transport protein 0.051 3 PF00167 Fibroblast growth factor 0.05 2 PF01071 Phosphoribosylglycinamide synthetase, ATP-grasp (A), domain 0.05 2 PF02843 Phosphoribosylglycinamide synthetase, C domain 0.05 2 PF02844 Phosphoribosylglycinamide synthetase, N domain 0.049 2 PF00145 C-5 cytosine-specific DNA methylase 0.049 1 PF01160 Vertebrate endogenous opioids neuropeptide 0.048 2 PF01061 ABC-2 type transporter 0.048 1 PF03770 Inositol polyphosphate kinase 0.047 1 PF02971 Formiminotransferase domain 0.047 1 PF04961 Formiminotransferase-cyclodeaminase 0.047 6 PF00092 von Willebrand factor type A domain 0.047 1 PF07837 Formiminotransferase domain, N-terminal subdomain 0.045 2 PF02911 Formyl transferase, C-terminal domain 0.044 4 PF01030 Receptor L domain 0.044 1 PF01687 Riboflavin kinase 0.044 4 PF00757 Furin-like cysteine rich region 0.043 9 PF10613 Ligated ion channel L-glutamate- and glycine-binding site 0.043 43 PF00069 Protein kinase domain 0.041 5 PF07992 Pyridine nucleotide-disulphide oxidoreductase 0.041 3 PF00147 Fibrinogen beta and gamma chains, C-terminal globular domain 0.041 3 PF08702 Fibrinogen alpha/beta chain family 0.04 4 PF03098 Animal haem peroxidase 0.04 9 PF00497 Bacterial extracellular solute-binding proteins, family 3 0.039 1 PF03073 TspO/MBR family 0.039 4 PF00211 Adenylate and Guanylate cyclase catalytic domain 0.038 4 PF01477 PLAT/LH2 domain 0.038 26 PF00105 Zinc finger, C4 type (two domains), 0.037 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.037 1 PF02823 ATP synthase, Delta/Epsilon chain, beta-sandwich domain 0.037 4 PF00070 Pyridine nucleotide-disulphide oxidoreductase 0.036 3 PF00531 Death domain 0.035 3 PF10565 N-methyl D-aspartate receptor 2B3 C-terminus 0.035 3 PF01842 ACT domain 0.035 1 PF00918 Gastrin/cholecystokinin family 0.035 3 PF02852 Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain 0.034 2 PF00989 PAS fold 0.034 3 PF00027 Cyclic nucleotide-binding domain 0.034 2 PF02544 3-oxo-5-alpha-steroid 4-dehydrogenase 0.032 1 PF10590 Pyridoxine 5"-phosphate oxidase C-terminal dimerisation region 0.032 4 PF00351 Biopterin-dependent aromatic amino acid hydroxylase 0.032 1 PF08983 Domain of unknown function (DUF1856), 0.032 1 PF01243 Pyridoxamine 5"-phosphate oxidase 0.032 1 PF06387 D1 dopamine receptor-interacting protein (calcyon), 0.032 1 PF00958 GMP synthase C terminal domain 0.031 1 PF00340 Interleukin-1 / 18 0.031 1 PF00489 Interleukin-6/G-CSF/MGF family 0.031 1 PF07722 Peptidase C26 0.031 1 PF02394 Interleukin-1 propeptide 0.029 6 PF00041 Fibronectin type III domain 0.028 7 PF01007 Inward rectifier potassium channel # high scoring drugs 9.333 1 5281081 (E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-diethyl-prop-2-enamide 8.938 3 5361 8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid 7.735 4 26644 renorphine 7.735 2 40400 renorphine 7.51 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 6.593 1 448014 1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea 6.367 1 4369413 [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate 6.03 1 448605 N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide 5.926 1 4286 1-(1-adamantyl)-3-[(4-guanidinophenyl)methyl]urea 5.752 1 4630909 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one 5.725 1 5583 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine 5.71 8 3062316 N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide 5.575 8 26721 rphine 5.514 3 56069 (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-propanamide 5.486 1 447961 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]thiazol-2-amine 5.35 2 5359421 ydromorphine 5.33 1 115355 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione 5.281 3 3902 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile 5.279 1 445076 (2S)-2-[[4-[(2,5-diamino-4-oxo-1H-pyrimidin-6-yl)carbamoylamino]benzoyl]amino]pentanedioic acid 5.199 1 447731 6-carbamimidoyl-N-[(4R)-4-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide 5.144 1 447736 6-carbamimidoyl-N-[(1S)-1-isopropyl-1,2,3,4-tetrahydroisoquinolin-7-yl]naphthalene-2-carboxamide 5.077 19 91443 (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 5.02 1 445072 (2S)-2-[[4-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid 4.995 1 54575 (2R)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 4.989 1 447735 6-carbamimidoyl-N-(1-isopropyl-3,4-dihydroisoquinolin-7-yl)naphthalene-2-carboxamide 4.978 1 104758 (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid 4.888 3 5288826 phine 4.868 1 447815 5-methyl-6-[(3,4,5-trimethoxy-N-methyl-anilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 4.861 1 444412 (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid 4.786 1 172469 1-amino-4-[4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid 4.756 2 656583 lostane 4.717 1 298 2,2-dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide 4.681 1 447733 N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-naphthalene-2-carboxamide 4.619 3 4747 10-[3-(4-hydroxy-1-piperidyl)propyl]phenothiazine-2-carbonitrile 4.606 6 6005 morphine 4.603 3 5360630 buphine 4.59 2 126941 (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid 4.546 1 4369414 [2-bromo-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate 4.537 1 4497 O3-isopropyl O5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 4.504 2 4507 O3-ethyl O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 4.495 2 656932 [(1R)-2-[3-[methyl-[1-(naphthalene-2-carbonyl)-4-piperidyl]carbamoyl]-2-naphthyl]-1-(1-naphthyl)-2-oxo-ethyl]phosphonic acid 4.484 3 9052 2-hydroxy-3-[1-(4-nitrophenyl)-3-oxo-butyl]chromen-4-one 4.467 4 16130295 sylol 4.438 7 60164 6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylic acid 4.413 1 3690 N,2-bis(2-chloroethyl)-1-oxo-6-oxa-2-aza-1l^{5}-phosphacyclohexan-1-amine 4.409 2 4493 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione 4.404 1 447725 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(4-piperidyl)-3,4-dihydroquinolin-2-one 4.311 2 6000 ocurarine 4.302 1 2187 2-[3-(1-cyano-1-methyl-ethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methyl-propanenitrile 4.289 1 4485 dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 4.252 1 65866 O3-[2-[3,3-diphenylpropyl(methyl)amino]-1,1-dimethyl-ethyl] O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 4.206 1 447229 N6-methyl-N6-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine 4.205 1 444695 (4S)-5-amino-4-[[6-[difluoro(phosphono)methyl]naphthalene-2-carbonyl]amino]-5-oxo-pentanoic acid 4.203 1 4369524 5-(4,4-dimethyl-2-thioxo-1H-3,1-benzoxazin-6-yl)-1-methyl-pyrrole-2-carbonitrile 4.201 3 5284570 romorphone 4.178 4 5360515 trexone 4.146 1 5494439 (2S)-N-(4-guanidinobutyl)-1-[(2S)-4-methyl-2-[(4-nitrobenzoyl)amino]pentanoyl]pyrrolidine-2-carboxamide 4.132 1 4499 O3-isobutyl O5-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 4.086 1 62886 benzenesulfonate; 5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate 4.08 1 5281106 (3E)-3-[hydroxy-[(5-methylthiazol-2-yl)amino]methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 4.077 1 5359271 ylmorphine 4.077 3 5284371 eine 4.064 15 2520 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-pentanenitrile 4.045 1 5288669 (2S)-2-[[4-[(1R)-4-(2,4-diamino-6-oxo-hexahydropyrimidin-5-yl)-1-(2,2,2-trifluoro-1,1-dihydroxy-ethyl)butyl]benzoyl]amino]pentanedioic acid 4.044 1 448610 8-(pyrimidin-2-ylamino)naphthalene-2-carboxamidine 3.989 4 5284596 oxone 3.97 1 446986 (4S)-5-[[(1S)-2-[[(1S)-2-amino-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-4-benzamido-5-oxo-pentanoic acid 3.965 3 4893 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2-furyl)methanone 3.941 1 1550 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide 3.896 2 5359371 allorphan 3.871 1 3397 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide 3.87 1 5288453 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 3.855 3 4474 O3-[2-[benzyl(methyl)amino]ethyl] O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 3.822 1 447732 6-carbamimidoyl-N-phenyl-naphthalene-2-carboxamide 3.814 1 6323452 hylnaloxonium 3.8 0 980 4-nitrophenol 3.779 4 6398525 aluminum; [(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4S,5R)-3,4,5-trisulfooxy-2-(sulfooxymethyl)tetrahydrofuran-2-yl]oxy-tetrahydropyran-4-yl] hydrogen sulfate; icosahydrate 3.762 1 5284604 morphone 3.72 2 54385 (3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenyl-piperidine-4-carboxylic acid 3.718 2 2952 1-[[5-(4-nitrophenyl)-2-furyl]methyleneamino]imidazolidine-2,4-dione 3.71 1 2771 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile 3.71 1 146570 (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile 3.692 5 710 [5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate 3.678 1 5162452 4-[2-[[4-[3-(4-chlorocyclohexa-2,5-dien-1-ylidene)propylsulfanyl]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol 3.669 1 5359272 orphanol 3.634 3 5361092 orphanol 3.59 1 448841 6-[(1R,2R)-2-phenylcyclopropyl]naphthalene-2-carboxamidine 3.581 1 5462328 cetylmorphine 3.568 1 5687 3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol 3.563 1 447958 4-(2,4-dimethylthiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine 3.529 1 3033637 (E)-N1-[2-[[2-(dimethylaminomethyl)thiazol-4-yl]methylsulfanyl]ethyl]-N1'-methyl-2-nitro-ethene-1,1-diamine 3.516 1 447960 4-[[4-[4-methyl-2-(methylamino)thiazol-5-yl]pyrimidin-2-yl]amino]phenol 3.509 2 108143 4-[(1,1,4,4-tetramethyltetralin-6-yl)carbamoyl]benzoic acid 3.443 3 97535 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 3.421 4 1986 N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide 3.407 6 24083 magnesium sulfate 3.373 2 2803 N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine 3.351 2 5719 N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethyl-acetamide 3.345 1 447959 3-[[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]amino]phenol 3.315 1 156422 1-[5-tert-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea # high scoring proteins 17.34 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 9.789 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 9.703 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 9.613 5 DNMT1_HUMAN DNA (cytosine-5)-methyltransferase 1 (Dnmt1) (EC 2.1.1.37) (MCMT) (DNA methyltransferase HsaI) (DNA MTase HsaI) (M.HsaI) (CXXC-type zinc finger protein 9) 7.531 3 PUR2_HUMAN Trifunctional purine biosynthetic protein adenosine-3 [Includes: Phosphoribosylamine--glycine ligase (EC 6.3.4.13) (Glycinamide ribonucleotide synthetase) (GARS) (Phosphoribosylglycinamide synthetase), Phosphoribosylformylglycinamidine cyclo-ligase (EC 6.3.3.1) (Phosphoribosyl-aminoimidazole synthetase) (AIR synthase) (AIRS), Phosphoribosylglycinamide formyltransferase (EC 2.1.2.2) (5'-phosphoribosylglycinamide transformylase) (GAR transformylase) (GART)] 7.531 1 O14659_HUMAN nil 7.315 6 C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (C1-THF synthase) [Includes: Methylenetetrahydrofolate dehydrogenase (EC 1.5.1.5), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9), Formyltetrahydrofolate synthetase (EC 6.3.4.3)] 7.22 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) 6.149 6 CAC2D_HUMAN nil 6.149 1 Q9NY47_HUMAN nil 6.103 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 6.007 3 TRI13_HUMAN Tripartite motif-containing protein 13 (Ret finger protein 2) (Putative tumor suppressor RFP2) (Leukemia-associated protein 5) (B-cell chronic lymphocytic leukemia tumor suppressor Leu5) (RING finger protein 77) 5.55 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 5.338 3 FTCD_HUMAN Formimidoyltransferase-cyclodeaminase (Formiminotransferase-cyclodeaminase) (FTCD) (LCHC1) [Includes: Glutamate formimidoyltransferase (EC 2.1.2.5) (Glutamate formiminotransferase) (Glutamate formyltransferase), Formimidoyltetrahydrofolate cyclodeaminase (EC 4.3.1.4) (Formiminotetrahydrofolate cyclodeaminase)] 5.071 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 4.768 8 CCG1_HUMAN Voltage-dependent calcium channel gamma-1 subunit (Dihydropyridine-sensitive L-type, skeletal muscle calcium channel subunit gamma) 4.453 2 EPHA2_HUMAN Ephrin type-A receptor 2 (EC 2.7.10.1) (Tyrosine-protein kinase receptor ECK) (Epithelial cell kinase) 4.33 3 COMT_HUMAN Catechol O-methyltransferase (EC 2.1.1.6) 4.21 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 4.21 4 PLMN_HUMAN Plasminogen (EC 3.4.21.7) [Cleaved into: Plasmin heavy chain A, Activation peptide, Angiostatin, Plasmin heavy chain A, short form, Plasmin light chain B] 4.072 2 MTDC_HUMAN Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial [Includes: NAD-dependent methylenetetrahydrofolate dehydrogenase (EC 1.5.1.15), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9)] 3.707 15 UROK_HUMAN Urokinase-type plasminogen activator (U-plasminogen activator) (uPA) (EC 3.4.21.73) [Cleaved into: Urokinase-type plasminogen activator long chain A, Urokinase-type plasminogen activator short chain A, Urokinase-type plasminogen activator chain B] 3.707 1 APOA_HUMAN Apolipoprotein(a) (Apo(a)) (Lp(a)) (EC 3.4.21.-) 3.544 8 DTYMK_HUMAN nil 3.447 2 ABL2_HUMAN Tyrosine-protein kinase ABL2 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 2) (Abelson-related gene protein) (Tyrosine-protein kinase ARG) 3.447 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 3.199 1 Q96IG6_HUMAN Aminomethyltransferase (EC 2.1.2.10) (Fragment) 3.199 3 GCST_HUMAN Aminomethyltransferase, mitochondrial (EC 2.1.2.10) (Glycine cleavage system T protein) (GCVT) 2.882 2 DPYD_HUMAN Dihydropyrimidine dehydrogenase [NADP+] (DHPDHase) (DPD) (EC 1.3.1.2) (Dihydrouracil dehydrogenase) (Dihydrothymine dehydrogenase) 2.863 3 TPA_HUMAN Tissue-type plasminogen activator (t-plasminogen activator) (t-PA) (tPA) (EC 3.4.21.68) (Alteplase) (Reteplase) [Cleaved into: Tissue-type plasminogen activator chain A, Tissue-type plasminogen activator chain B] 2.83 1 STA5B_HUMAN Signal transducer and activator of transcription 5B 2.83 1 STAT1_HUMAN Signal transducer and activator of transcription 1-alpha/beta (Transcription factor ISGF-3 components p91/p84) 2.695 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 2.546 1 TRXR1_HUMAN Thioredoxin reductase 1, cytoplasmic (TR) (EC 1.8.1.9) (Thioredoxin reductase TR1) (KM-102-derived reductase-like factor) (Gene associated with retinoic and interferon-induced mortality 12 protein) (Gene associated with retinoic and IFN-induced mortality 12 protein) (GRIM-12) 2.536 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 2.536 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 2.512 4 RIR1_HUMAN Ribonucleoside-diphosphate reductase large subunit (EC 1.17.4.1) (Ribonucleoside-diphosphate reductase subunit M1) (Ribonucleotide reductase large subunit) 2.433 1 FMT_HUMAN Methionyl-tRNA formyltransferase, mitochondrial (MtFMT) (EC 2.1.2.9) 2.363 3 PNPO_HUMAN Pyridoxine-5'-phosphate oxidase (EC 1.4.3.5) (Pyridoxamine-phosphate oxidase) 2.331 2 IL1B_HUMAN Interleukin-1 beta (IL-1 beta) (Catabolin) 2.213 1 MEFV_HUMAN Pyrin (Marenostrin) 2.211 2 PUR4_HUMAN Phosphoribosylformylglycinamidine synthase (FGAM synthase) (FGAMS) (EC 6.3.5.3) (Formylglycinamide ribotide amidotransferase) (FGARAT) (Formylglycinamide ribotide synthetase) 2.181 9 PYRD_HUMAN Dihydroorotate dehydrogenase, mitochondrial (DHOdehase) (EC 1.3.5.2) (Dihydroorotate oxidase) 2.156 6 NMDE2_HUMAN Glutamate [NMDA] receptor subunit epsilon-2 (N-methyl D-aspartate receptor subtype 2B) (NMDAR2B) (NR2B) (N-methyl-D-aspartate receptor subunit 3) (hNR3) (NR3) 2.156 6 NMDE1_HUMAN Glutamate [NMDA] receptor subunit epsilon-1 (N-methyl D-aspartate receptor subtype 2A) (NMDAR2A) (NR2A) (hNR2A) 2.156 4 NMDE3_HUMAN Glutamate [NMDA] receptor subunit epsilon-3 (N-methyl D-aspartate receptor subtype 2C) (NMDAR2C) (NR2C) 2.124 10 GSHR_HUMAN Glutathione reductase, mitochondrial (GRase) (GR) (EC 1.8.1.7) 2.124 1 DLDH_HUMAN Dihydrolipoyl dehydrogenase, mitochondrial (EC 1.8.1.4) (Dihydrolipoamide dehydrogenase) (Glycine cleavage system L protein) 2.087 1 INSR_HUMAN Insulin receptor (IR) (EC 2.7.10.1) (CD antigen CD220) [Cleaved into: Insulin receptor subunit alpha, Insulin receptor subunit beta] 2.087 3 IGF1R_HUMAN Insulin-like growth factor 1 receptor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD antigen CD221) [Cleaved into: Insulin-like growth factor 1 receptor alpha chain, Insulin-like growth factor 1 receptor beta chain] 2.08 1 SIRT5_HUMAN NAD-dependent deacetylase sirtuin-5 (EC 3.5.1.-) (SIR2-like protein 5) 2.065 1 BTK_HUMAN Tyrosine-protein kinase BTK (EC 2.7.10.2) (Bruton tyrosine kinase) (Agammaglobulinaemia tyrosine kinase) (ATK) (B-cell progenitor kinase) (BPK) 2.065 1 ITK_HUMAN Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) (T-cell-specific kinase) (Tyrosine-protein kinase Lyk) (Kinase EMT) 1.968 7 FA7_HUMAN Coagulation factor VII (EC 3.4.21.21) (Serum prothrombin conversion accelerator) (SPCA) (Proconvertin) (Eptacog alfa) [Cleaved into: Factor VII light chain, Factor VII heavy chain] 1.968 1 PROZ_HUMAN Vitamin K-dependent protein Z 1.968 2 FA9_HUMAN Coagulation factor IX (EC 3.4.21.22) (Christmas factor) (Plasma thromboplastin component) (PTC) [Cleaved into: Coagulation factor IXa light chain, Coagulation factor IXa heavy chain] 1.968 3 FA10_HUMAN Coagulation factor X (EC 3.4.21.6) (Stuart factor) (Stuart-Prower factor) [Cleaved into: Factor X light chain, Factor X heavy chain, Activated factor Xa heavy chain] 1.968 2 PROC_HUMAN Vitamin K-dependent protein C (EC 3.4.21.69) (Autoprothrombin IIA) (Anticoagulant protein C) (Blood coagulation factor XIV) [Cleaved into: Vitamin K-dependent protein C light chain, Vitamin K-dependent protein C heavy chain, Activation peptide] 1.953 15 KCNH2_HUMAN Potassium voltage-gated channel subfamily H member 2 (Voltage-gated potassium channel subunit Kv11.1) (Ether-a-go-go-related gene potassium channel 1) (Ether-a-go-go-related protein 1) (Eag-related protein 1) (ERG-1) (hERG-1) (hERG1) (H-ERG) (Eag homolog) 1.953 1 KCNH6_HUMAN Potassium voltage-gated channel subfamily H member 6 (Voltage-gated potassium channel subunit Kv11.2) (Ether-a-go-go-related gene potassium channel 2) (Ether-a-go-go-related protein 2) (Eag-related protein 2) (ERG-2) (hERG-2) (hERG2) 1.949 1 FTHFD_HUMAN 10-formyltetrahydrofolate dehydrogenase (10-FTHFDH) (EC 1.5.1.6) (Aldehyde dehydrogenase family 1 member L1) 1.938 1 CSKP_HUMAN Peripheral plasma membrane protein CASK (hCASK) (EC 2.7.11.1) (Calcium/calmodulin-dependent serine protein kinase) (Protein lin-2 homolog) 1.924 1 GALK1_HUMAN Galactokinase (EC 2.7.1.6) (Galactose kinase) 1.878 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 1.878 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 1.798 2 CFAB_HUMAN Complement factor B (EC 3.4.21.47) (C3/C5 convertase) (Properdin factor B) (Glycine-rich beta glycoprotein) (GBG) (PBF2) [Cleaved into: Complement factor B Ba fragment, Complement factor B Bb fragment] 1.791 1 PDYN_HUMAN Proenkephalin-B (Beta-neoendorphin-dynorphin) (Preprodynorphin) [Cleaved into: Alpha-neoendorphin, Beta-neoendorphin, Big dynorphin (Big Dyn), Dynorphin A(1-17) (Dynorphin A) (Dyn-A17), Dynorphin A(1-13), Dynorphin A(1-8), Leu-enkephalin, Rimorphin (Dynorphin B) (Dyn-B) (Dynorphin B(1-13)), Leumorphin (Dynorphin B-29)] 1.767 3 NFKB1_HUMAN Nuclear factor NF-kappa-B p105 subunit (Nuclear factor of kappa light polypeptide gene enhancer in B-cells 1) (DNA-binding factor KBF1) (EBP-1) [Cleaved into: Nuclear factor NF-kappa-B p50 subunit] 1.764 1 FIBG_HUMAN Fibrinogen gamma chain 1.764 1 FIBB_HUMAN Fibrinogen beta chain [Cleaved into: Fibrinopeptide B] 1.755 4 IP3KA_HUMAN Inositol-trisphosphate 3-kinase A (EC 2.7.1.127) (Inositol 1,4,5-trisphosphate 3-kinase A) (InsP 3-kinase A) (IP3 3-kinase A) (IP3K A) 1.711 1 Q96S41_HUMAN nil 1.697 6 SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (EC 2.7.10.2) (Proto-oncogene c-Src) (pp60c-src) (p60-Src) 1.697 1 CSK_HUMAN Tyrosine-protein kinase CSK (EC 2.7.10.2) (C-Src kinase) (Protein-tyrosine kinase CYL) 1.697 1 YES_HUMAN Proto-oncogene tyrosine-protein kinase Yes (EC 2.7.10.2) (Proto-oncogene c-Yes) (p61-Yes) 1.697 3 HCK_HUMAN Tyrosine-protein kinase HCK (EC 2.7.10.2) (Hemopoietic cell kinase) (p59-HCK/p60-HCK) 1.697 1 FYN_HUMAN Tyrosine-protein kinase Fyn (EC 2.7.10.2) (Proto-oncogene c-Fyn) (p59-Fyn) (Proto-oncogene Syn) (SLK) 1.697 7 LCK_HUMAN Tyrosine-protein kinase Lck (EC 2.7.10.2) (Proto-oncogene Lck) (Lymphocyte cell-specific protein-tyrosine kinase) (p56-LCK) (LSK) (T cell-specific protein-tyrosine kinase) 1.687 1 CAC1D_HUMAN Voltage-dependent L-type calcium channel subunit alpha-1D (Voltage-gated calcium channel subunit alpha Cav1.3) (Calcium channel, L type, alpha-1 polypeptide, isoform 2) 1.687 2 CAC1B_HUMAN Voltage-dependent N-type calcium channel subunit alpha-1B (Voltage-gated calcium channel subunit alpha Cav2.2) (Calcium channel, L type, alpha-1 polypeptide isoform 5) (Brain calcium channel III) (BIII) 1.687 5 CAC1A_HUMAN Voltage-dependent P/Q-type calcium channel subunit alpha-1A (Voltage-gated calcium channel subunit alpha Cav2.1) (Calcium channel, L type, alpha-1 polypeptide isoform 4) (Brain calcium channel I) (BI) 1.687 2 CAC1S_HUMAN Voltage-dependent L-type calcium channel subunit alpha-1S (Voltage-gated calcium channel subunit alpha Cav1.1) (Calcium channel, L type, alpha-1 polypeptide, isoform 3, skeletal muscle) 1.687 6 CAC1C_HUMAN Voltage-dependent L-type calcium channel subunit alpha-1C (Voltage-gated calcium channel subunit alpha Cav1.2) (Calcium channel, L type, alpha-1 polypeptide, isoform 1, cardiac muscle) 1.687 1 CAC1F_HUMAN Voltage-dependent L-type calcium channel subunit alpha-1F (Voltage-gated calcium channel subunit alpha Cav1.4) 1.659 4 GUAA_HUMAN GMP synthase [glutamine-hydrolyzing] (EC 6.3.5.2) (Glutamine amidotransferase) (GMP synthetase) 1.639 5 EGFR_HUMAN Epidermal growth factor receptor (EC 2.7.10.1) (Receptor tyrosine-protein kinase erbB-1) (Proto-oncogene c-ErbB-1) 1.639 2 ERBB2_HUMAN Receptor tyrosine-protein kinase erbB-2 (EC 2.7.10.1) (p185erbB2) (Proto-oncogene c-ErbB-2) (Proto-oncogene Neu) (Tyrosine kinase-type cell surface receptor HER2) (Metastatic lymph node gene 19 protein) (MLN 19) (CD antigen CD340) 1.603 3 RIFK_HUMAN Riboflavin kinase (EC 2.7.1.26) (ATP:riboflavin 5'-phosphotransferase) (Flavokinase) 1.481 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 1.481 2 CAH12_HUMAN Carbonic anhydrase 12 (EC 4.2.1.1) (Carbonic anhydrase XII) (CA-XII) (Carbonate dehydratase XII) (Tumor antigen HOM-RCC-3.1.3) 1.481 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 1.481 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 1.478 1 P85A_HUMAN Phosphatidylinositol 3-kinase regulatory subunit alpha (PtdIns-3-kinase regulatory subunit alpha) (PI3-kinase regulatory subunit alpha) (PI3K regulatory subunit alpha) (Phosphatidylinositol 3-kinase 85 kDa regulatory subunit alpha) (PtdIns-3-kinase regulatory subunit p85-alpha) (PI3-kinase subunit p85-alpha) 1.471 1 KCNH7_HUMAN Potassium voltage-gated channel subfamily H member 7 (Voltage-gated potassium channel subunit Kv11.3) (Ether-a-go-go-related gene potassium channel 3) (Ether-a-go-go-related protein 3) (Eag-related protein 3) (ERG-3) (hERG-3) 1.461 6 LGUL_HUMAN Lactoylglutathione lyase (EC 4.4.1.5) (Methylglyoxalase) (Aldoketomutase) (Glyoxalase I) (Glx I) (Ketone-aldehyde mutase) (S-D-lactoylglutathione methylglyoxal lyase) 1.461 1 HPPD_HUMAN 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27) (4-hydroxyphenylpyruvic acid oxidase) (HPPDase) (4HPPD) (HPD) 1.459 1 MUC2_HUMAN Mucin-2 (MUC-2) (Intestinal mucin-2) 1.439 7 GRIA1_HUMAN Glutamate receptor 1 (GluR-1) (GluR-A) (GluR-K1) (Glutamate receptor ionotropic, AMPA 1) (AMPA-selective glutamate receptor 1) 1.439 1 GRIK3_HUMAN Glutamate receptor, ionotropic kainate 3 (Glutamate receptor 7) (GluR-7) (GluR7) (Excitatory amino acid receptor 5) (EAA5) 1.439 1 GRIA2_HUMAN Glutamate receptor 2 (GluR-2) (GluR-B) (GluR-K2) (Glutamate receptor ionotropic, AMPA 2) (AMPA-selective glutamate receptor 2) #### component 29: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.163 11 SUB208 >= 5 saturated or aromatic carbon-only ring size 6 0.137 6 SUB479 S-C=N-[#1] 0.136 79 SUB489 N-C=N-[#1] 0.133 32 SUB230 >= 1 saturated or aromatic nitrogen-containing ring size 8 0.129 117 SUB714 Cc1ccc(C)cc1 0.127 232 SUB756 Cc1c(C)cccc1 0.106 103 SUB214 >= 1 any ring size 7 0.099 10 SUB469 O=S-C-N 0.099 37 SUB632 O-C:C-O-[#1] 0.098 46 SUB231 >= 1 saturated or aromatic heteroatom-containing ring size 8 0.09 42 SUB201 >= 4 saturated or aromatic carbon-only ring size 6 0.089 34 SUB730 Nc1ccc(Cl)cc1 0.089 34 SUB793 NC1CCC(Cl)CC1 0.085 13 SUB467 N#C-C=C 0.085 346 SUB819 CC1C(C)CCCC1 0.083 119 SUB401 N(~H)(:C)(:C) 0.082 261 SUB777 CC1CCC(C)CC1 0.08 37 SUB116 >= 1 any ring size 3 0.079 574 SUB441 C(-C)(-O)(=O) 0.077 297 SUB245 >= 1 saturated or aromatic heteroatom-containing ring size 9 0.077 130 SUB528 C:C:N-[#1] 0.076 132 SUB400 N(~H)(:C) 0.076 149 SUB801 CC1CC(N)CCC1 0.074 419 SUB537 O=C-C-N 0.074 1156 SUB444 C(-C)(=O) 0.073 148 SUB735 Cc1cc(C)ccc1 0.07 12 SUB746 Sc1cc(S)ccc1 0.07 12 SUB809 SC1CC(S)CCC1 0.068 49 SUB161 >= 3 saturated or aromatic heteroatom-containing ring size 5 0.067 607 SUB453 C(-O)(=O) 0.067 369 SUB668 C=C-C-O-[#1] 0.066 13 SUB190 >= 2 unsaturated non-aromatic carbon-only ring size 6 0.066 62 SUB158 >= 3 any ring size 5 0.064 13 SUB119 >= 1 saturated or aromatic heteroatom-containing ring size 3 0.063 269 SUB581 O=C-C-C-N 0.062 13 SUB769 Sc1c(Cl)cccc1 0.062 13 SUB832 SC1C(Cl)CCCC1 0.061 71 SUB207 >= 5 any ring size 6 0.06 64 SUB228 >= 1 any ring size 8 0.06 736 SUB698 C-C-C-C-C-C(C)-C 0.06 1009 SUB407 O(~C)(~H) 0.058 164 SUB466 O=S-C-C 0.058 910 SUB618 C-C-C-O-[#1] 0.058 150 SUB687 O=C-C-C-C-O 0.058 1787 SUB333 C(~C)(~C) 0.058 164 SUB757 Cc1c(O)cccc1 0.058 1084 SUB309 O-H 0.057 242 SUB335 C(~C)(~C)(~C)(~C) 0.056 54 SUB718 Cc1ccc(Cl)cc1 0.056 666 SUB529 [#1]-N-C-[#1] 0.056 65 SUB364 C(~F)(~F) 0.056 80 SUB688 O=C-C-C-C=O 0.054 235 SUB712 C-C(C)(C)-C-C 0.054 693 SUB381 C(~O)(~O) 0.053 1223 SUB421 C=O 0.052 31 SUB263 >= 4 hetero-aromatic rings 0.052 6 SUB649 O=N-C:C-N 0.052 177 SUB486 N:C:C:N 0.051 24 SUB117 >= 1 saturated or aromatic carbon-only ring size 3 0.05 142 SUB398 N(~C)(:C)(:C) 0.05 309 SUB798 CC1CC(C)CCC1 0.05 249 SUB715 Cc1ccc(O)cc1 0.048 621 SUB147 >= 1 saturated or aromatic heteroatom-containing ring size 5 0.048 1033 SUB697 C-C-C-C-C-C-C-C 0.048 465 SUB242 >= 1 any ring size 9 0.047 20 SUB569 N#C-C-C 0.047 21 SUB430 C(#N)(-C) 0.046 178 SUB591 C-C:C-O-[#1] 0.046 30 SUB474 S-C:N:C 0.045 14 SUB677 N#C-C-C-C 0.044 1373 SUB334 C(~C)(~C)(~C) 0.044 1 SUB232 >= 1 unsaturated non-aromatic carbon-only ring size 8 0.044 196 SUB250 >= 1 saturated or aromatic carbon-only ring size 10 0.043 604 SUB440 C(-C)(-N)(=O) 0.043 169 SUB154 >= 2 saturated or aromatic heteroatom-containing ring size 5 0.043 340 SUB664 O-C-C-O-[#1] 0.043 49 SUB23 >= 16 O 0.042 202 SUB194 >= 3 saturated or aromatic carbon-only ring size 6 0.041 1513 SUB417 C=C 0.04 74 SUB631 O-C:C-O-C 0.04 486 SUB336 C(~C)(~C)(~C)(~H) 0.039 1507 SUB442 C(-C)(=C) 0.039 13 SUB630 S-C:C:C-N 0.039 59 SUB781 CC1CCC(Cl)CC1 0.039 290 SUB446 C(-H)(-N)(=C) 0.039 330 SUB778 CC1CCC(O)CC1 0.039 191 SUB500 N-C:C:N 0.039 41 SUB560 O-C-N-[#1] 0.038 8 SUB782 CC1CCC(Br)CC1 0.038 70 SUB32 >= 2 P 0.038 8 SUB719 Cc1ccc(Br)cc1 0.037 156 SUB504 Cl-C:C-[#1] 0.037 335 SUB374 C(~H)(:N) 0.037 320 SUB492 C-N:C-[#1] 0.037 234 SUB820 CC1C(O)CCCC1 0.036 1317 SUB709 C-C(C)-C-C 0.036 1 SUB67 >= 1 Se 0.036 157 SUB599 Cl-C:C:C-C 0.036 449 SUB639 O-C-C-C-N 0.036 1 SUB297 C-Se # positive weight on protein domain 0.205 1 PF08035 Opioids neuropeptide 0.205 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.205 1 PF00976 Corticotropin ACTH domain 0.167 1 PF00097 Zinc finger, C3HC4 type (RING finger), 0.158 2 PF11825 Protein of unknown function (DUF3345), 0.156 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.149 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.14 26 PF00105 Zinc finger, C4 type (two domains), 0.138 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.13 4 PF03098 Animal haem peroxidase 0.111 9 PF00209 Sodium:neurotransmitter symporter family 0.109 5 PF00571 CBS domain 0.104 3 PF00643 B-box zinc finger 0.091 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.091 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.09 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.085 27 PF00089 Trypsin 0.085 6 PF00051 Kringle domain 0.078 1 PF06327 Domain of Unknown Function (DUF1053), 0.071 1 PF01160 Vertebrate endogenous opioids neuropeptide 0.07 1 PF09396 Thrombin light chain 0.065 1 PF00557 Metallopeptidase family M24 0.06 4 PF00351 Biopterin-dependent aromatic amino acid hydroxylase 0.059 1 PF02173 pKID domain 0.058 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.058 4 PF00690 Cation transporter/ATPase, N-terminus 0.058 4 PF00689 Cation transporting ATPase, C-terminus 0.055 2 PF02254 TrkA-N domain 0.055 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.054 3 PF08403 Amino acid permease N-terminal 0.054 1 PF02146 Sir2 family 0.053 1 PF07966 A1 Propeptide 0.053 3 PF01842 ACT domain 0.053 5 PF00122 E1-E2 ATPase 0.053 6 PF00248 Aldo/keto reductase family 0.052 1 PF00918 Gastrin/cholecystokinin family 0.047 3 PF00183 Hsp90 protein 0.045 3 PF00156 Phosphoribosyl transferase domain 0.043 1 PF12497 Estrogen receptor beta 0.043 1 PF05652 Scavenger mRNA decapping enzyme (DcpS), N-terminal 0.043 2 PF01180 Dihydroorotate dehydrogenase 0.042 5 PF00650 CRAL/TRIO domain 0.042 5 PF03765 CRAL/TRIO, N-terminus 0.041 28 PF00106 short chain dehydrogenase 0.041 1 PF01429 Methyl-CpG binding domain 0.04 1 PF01596 O-methyltransferase 0.04 2 PF00026 Eukaryotic aspartyl protease 0.04 1 PF03073 TspO/MBR family 0.038 3 PF00310 Glutamine amidotransferases class-II 0.038 2 PF01063 Aminotransferase class IV 0.038 2 PF00170 bZIP transcription factor 0.037 3 PF02793 Hormone receptor domain 0.037 3 PF00002 7 transmembrane receptor (Secretin family), 0.036 3 PF01401 Angiotensin-converting enzyme 0.035 1 PF01833 IPT/TIG domain 0.035 6 PF00702 haloacid dehalogenase-like hydrolase 0.035 1 PF01403 Sema domain 0.035 1 PF01437 Plexin repeat 0.034 14 PF00324 Amino acid permease 0.034 16 PF00171 Aldehyde dehydrogenase family 0.034 5 PF00071 Ras family 0.034 1 PF07648 Kazal-type serine protease inhibitor domain 0.034 2 PF00024 PAN domain 0.033 2 PF03137 Organic Anion Transporter Polypeptide (OATP), family 0.033 1 PF00958 GMP synthase C terminal domain 0.032 1 PF00287 Sodium / potassium ATPase beta chain 0.032 1 PF08983 Domain of unknown function (DUF1856), 0.032 2 PF00305 Lipoxygenase 0.031 4 PF00579 tRNA synthetases class I (W and Y), 0.031 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.03 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.03 10 PF00130 Phorbol esters/diacylglycerol binding domain (C1 domain), 0.03 2 PF01126 Heme oxygenase 0.03 5 PF00149 Calcineurin-like phosphoesterase 0.029 7 PF02866 lactate/malate dehydrogenase, alpha/beta C-terminal domain 0.029 7 PF00056 lactate/malate dehydrogenase, NAD binding domain 0.028 4 PF00709 Adenylosuccinate synthetase 0.028 1 PF12549 Tyrosine hydroxylase N terminal 0.028 4 PF01477 PLAT/LH2 domain 0.027 2 PF02844 Phosphoribosylglycinamide synthetase, N domain 0.027 2 PF04622 ERG2 and Sigma1 receptor like protein 0.027 3 PF00117 Glutamine amidotransferase class-I 0.027 1 PF10397 Adenylosuccinate lyase C-terminus 0.027 2 PF01071 Phosphoribosylglycinamide synthetase, ATP-grasp (A), domain 0.027 6 PF00289 Carbamoyl-phosphate synthase L chain, N-terminal domain 0.027 6 PF02786 Carbamoyl-phosphate synthase L chain, ATP binding domain 0.027 2 PF02843 Phosphoribosylglycinamide synthetase, C domain 0.027 4 PF00211 Adenylate and Guanylate cyclase catalytic domain 0.027 1 PF00385 chromo (CHRromatin Organisation MOdifier), domain 0.026 19 PF00155 Aminotransferase class I and II 0.026 5 PF00625 Guanylate kinase 0.026 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.026 1 PF02758 PAAD/DAPIN/Pyrin domain 0.026 1 PF02180 Bcl-2 homology region 4 0.025 6 PF00364 Biotin-requiring enzyme 0.025 3 PF03949 Malic enzyme, NAD binding domain 0.025 4 PF01039 Carboxyl transferase domain 0.025 3 PF02769 AIR synthase related protein, C-terminal domain 0.025 14 PF00061 Lipocalin / cytosolic fatty-acid binding protein family 0.025 3 PF00586 AIR synthase related protein, N-terminal domain # high scoring drugs 11.159 4 26644 renorphine 11.159 2 40400 renorphine 8.574 3 5361 8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid 8.314 1 16130199 uvirtide 8.252 8 26721 rphine 7.296 2 31304 rotoxinum 7.292 4 16130295 sylol 7.168 4 5360515 trexone 7.116 7 60164 6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylic acid 6.749 3 5288826 phine 6.739 2 5359421 ydromorphine 6.376 3 5360630 buphine 6.09 1 5284604 morphone 5.99 3 5284570 romorphone 5.99 2 16129618 Unknown 5.953 1 6323452 hylnaloxonium 5.924 2 36462 (5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-6-one 5.913 4 5284596 oxone 5.897 3 5284371 eine 5.897 1 5359271 ylmorphine 5.65 1 3035817 pound K-252a 5.64 1 3883 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfinyl]-1H-benzimidazole 5.547 1 5326879 [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone 5.496 1 5462328 cetylmorphine 5.242 1 62886 benzenesulfonate; 5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate 5.209 1 34698 (5R,5aR,8aR,9S)-9-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(2-thienyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-6-one 5.159 2 5029 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfinyl]-1H-benzimidazole 5.11 1 2771 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile 5.11 1 146570 (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile 5.086 1 2732 2-chloro-5-(1-hydroxy-3-oxo-isoindolin-1-yl)benzenesulfonamide 5.027 1 10607 (5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one 4.943 3 5284603 codone 4.929 1 16132441 irudin 4.915 4 4011 rotiline 4.88 2 656583 lostane 4.713 1 444451 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate 4.696 1 41744 [2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] pentanoate 4.66 2 446541 (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid 4.505 3 5284569 ydrocodeinone 4.498 1 4438 naphthalene-1,3,6-trisulfonic acid 4.43 2 16129715 Unknown 4.393 1 5281518 (2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxo-deca-2,4,6,8-tetraenoic acid 4.302 1 31703 (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione 4.302 2 41867 (7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione 4.302 2 30323 (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione 4.299 1 5280780 [(2R,3R,5S,7R,8R,9S)-2-[(1S,3S,4R,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-tetradeca-7,9,11,13-tetraenyl]-7-[(E)-3-[2-[(1S)-3-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxy-pentanoyl]amino]-1-methyl-propyl]oxazol-4-yl]allyl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate 4.266 1 16133850 IPARATIDE 4.244 2 441278 tazocine 4.194 1 60921 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-imidazole-4-carboxamide 4.185 1 16129616 calcin 4.174 1 5359272 orphanol 4.155 1 16129704 alirudin 4.142 4 6167 N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide 4.13 3 4679 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole 4.12 1 42890 (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione 4.07 1 16131215 relix 4.055 5 31101 mocriptine 4.02 8 6437841 (2Z,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid 4.019 2 656932 [(1R)-2-[3-[methyl-[1-(naphthalene-2-carbonyl)-4-piperidyl]carbamoyl]-2-naphthyl]-1-(1-naphthyl)-2-oxo-ethyl]phosphonic acid 3.997 2 5359371 allorphan 3.916 2 6000 ocurarine 3.887 3 5361092 orphanol 3.848 2 3440 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid 3.823 2 5281078 2-morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoate 3.805 1 448011 2-[4-[(3-benzyl-4-hydroxy-phenyl)methyl]-3,5-dimethyl-phenoxy]acetic acid 3.795 1 172469 1-amino-4-[4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid 3.776 3 441298 (1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione 3.765 5 5360696 tromethorphan 3.73 2 1302 2-(6-methoxy-2-naphthyl)propanoic acid 3.667 2 4636 6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethyl-phenol 3.65 2 40841 gan 3.616 1 2581 2-(6-chloro-9H-carbazol-2-yl)propanoic acid 3.583 2 60168 bis[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate dichloride 3.582 2 5381226 ampicin 3.578 1 449169 [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-1-[[5-(hydroxymethyl)-6-methoxy-2-naphthyl]methyl]-6-oxo-2-piperidyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate 3.573 1 2605 6-(1,1,4,4-tetramethyltetralin-6-carbonyl)naphthalene-2-carboxylic acid 3.571 8 3312 ethyl 9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoate 3.568 1 447954 3-[[2-[4-[difluoro(phosphono)methyl]phenyl]acetyl]amino]-4-[[(1S)-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-2-(pentylamino)ethyl]amino]-4-oxo-butanoic acid 3.557 1 3911 N-[2-[[2-[[2-[[2-[[1-[[1-[[1-[2-(ethylcarbamoyl)pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 3.557 2 36523 N-[2-[[2-[[2-[[2-[[2-[[1-[[1-[2-[(2-amino-2-oxo-ethyl)carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 3.549 1 5289486 [(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-acetylcarbamate 3.531 2 5281071 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][2]benzoxepin-2-yl]acetic acid 3.517 3 4594 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole 3.503 1 448841 6-[(1R,2R)-2-phenylcyclopropyl]naphthalene-2-carboxamidine 3.419 1 445575 6-[(S)-hydroxy-(1,1,4,4-tetramethyltetralin-6-yl)methyl]naphthalene-2-carboxylic acid 3.364 1 449123 adin 3.334 1 636403 (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(4-hydroxy-4-oxo-butanoyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid 3.321 15 2520 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-pentanenitrile 3.314 1 9651 anthamine 3.29 2 439542 (4R)-4-[[(2S)-2-[[2-[(1S)-1-amino-2-methyl-butyl]-4,5-dihydrothiazole-5-carbonyl]amino]-4-methyl-pentanoyl]amino]-5-[[(1S)-1-[[(1S,4R,7S,10R,13S,16R,19S)-19-(2-amino-2-oxo-ethyl)-4-(3-aminopropyl)-10-benzyl-16-(carboxymethyl)-13-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-7-sec-butyl-3,6,9,12,15,18,21-heptazacyclopentacos-1-yl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoic acid 3.289 1 5289501 4-[(E)-2-(1,1,4,4-tetramethyltetralin-6-yl)prop-1-enyl]benzoic acid 3.289 1 82146 4-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)vinyl]benzoic acid 3.255 11 14985 (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol 3.229 1 68602 5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole 3.21 4 6047 (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid 3.209 2 36314 litaxel 3.185 1 16129617 racosactide 3.154 5 8223 otamin 3.144 1 60780 orelbine 3.134 1 5462340 (2R)-2-benzyl-3-tert-butylsulfonyl-N-[(1S)-2-[[(1R,2S,3R)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxy-propyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]propanamide # high scoring proteins 23.319 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 8.564 3 TRI13_HUMAN Tripartite motif-containing protein 13 (Ret finger protein 2) (Putative tumor suppressor RFP2) (Leukemia-associated protein 5) (B-cell chronic lymphocytic leukemia tumor suppressor Leu5) (RING finger protein 77) 7.306 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 7.008 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 6.268 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 6.268 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 5.408 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 4.64 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 4.64 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 4.331 2 PYR1_HUMAN CAD protein [Includes: Glutamine-dependent carbamoyl-phosphate synthase (EC 6.3.5.5), Aspartate carbamoyltransferase (EC 2.1.3.2), Dihydroorotase (EC 3.5.2.3)] 3.977 1 MET_HUMAN Hepatocyte growth factor receptor (HGF receptor) (EC 2.7.10.1) (Scatter factor receptor) (SF receptor) (HGF/SF receptor) (Tyrosine-protein kinase Met) (Proto-oncogene c-Met) 3.675 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 3.593 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 3.593 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 3.593 19 AT1A1_HUMAN Sodium/potassium-transporting ATPase subunit alpha-1 (Na(+)/K(+) ATPase alpha-1 subunit) (EC 3.6.3.9) (Sodium pump subunit alpha-1) 3.422 2 ADCY7_HUMAN Adenylate cyclase type 7 (EC 4.6.1.1) (Adenylate cyclase type VII) (ATP pyrophosphate-lyase 7) (Adenylyl cyclase 7) 3.345 1 MEFV_HUMAN Pyrin (Marenostrin) 3.272 3 PUR2_HUMAN Trifunctional purine biosynthetic protein adenosine-3 [Includes: Phosphoribosylamine--glycine ligase (EC 6.3.4.13) (Glycinamide ribonucleotide synthetase) (GARS) (Phosphoribosylglycinamide synthetase), Phosphoribosylformylglycinamidine cyclo-ligase (EC 6.3.3.1) (Phosphoribosyl-aminoimidazole synthetase) (AIR synthase) (AIRS), Phosphoribosylglycinamide formyltransferase (EC 2.1.2.2) (5'-phosphoribosylglycinamide transformylase) (GAR transformylase) (GART)] 3.272 1 O14659_HUMAN nil 3.226 3 CREB1_HUMAN Cyclic AMP-responsive element-binding protein 1 (cAMP-responsive element-binding protein 1) (CREB-1) 3.043 3 RENI_HUMAN Renin (EC 3.4.23.15) (Angiotensinogenase) 3.021 1 A2MG_HUMAN Alpha-2-macroglobulin (Alpha-2-M) (C3 and PZP-like alpha-2-macroglobulin domain-containing protein 5) 2.801 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 2.801 4 PLMN_HUMAN Plasminogen (EC 3.4.21.7) [Cleaved into: Plasmin heavy chain A, Activation peptide, Angiostatin, Plasmin heavy chain A, short form, Plasmin light chain B] 2.79 3 GMPR1_HUMAN GMP reductase 1 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 1) (Guanosine monophosphate reductase 1) 2.79 2 GMPR2_HUMAN GMP reductase 2 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 2) (Guanosine monophosphate reductase 2) 2.639 1 PDYN_HUMAN Proenkephalin-B (Beta-neoendorphin-dynorphin) (Preprodynorphin) [Cleaved into: Alpha-neoendorphin, Beta-neoendorphin, Big dynorphin (Big Dyn), Dynorphin A(1-17) (Dynorphin A) (Dyn-A17), Dynorphin A(1-13), Dynorphin A(1-8), Leu-enkephalin, Rimorphin (Dynorphin B) (Dyn-B) (Dynorphin B(1-13)), Leumorphin (Dynorphin B-29)] 2.449 1 COA1_HUMAN nil 2.449 1 COA2_HUMAN nil 2.43 9 AMPM2_HUMAN Methionine aminopeptidase 2 (MetAP 2) (MAP 2) (EC 3.4.11.18) (Peptidase M 2) (Initiation factor 2-associated 67 kDa glycoprotein) (p67eIF2) (p67) 2.426 42 PGH2_HUMAN Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (Prostaglandin-endoperoxide synthase 2) (Prostaglandin H2 synthase 2) (PGH synthase 2) (PGHS-2) (PHS II) 2.426 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 2.426 35 PGH1_HUMAN Prostaglandin G/H synthase 1 (EC 1.14.99.1) (Cyclooxygenase-1) (COX-1) (Prostaglandin-endoperoxide synthase 1) (Prostaglandin H2 synthase 1) (PGH synthase 1) (PGHS-1) (PHS 1) 2.257 3 TPH1_HUMAN Tryptophan 5-hydroxylase 1 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 1) 2.257 1 TPH2_HUMAN Tryptophan 5-hydroxylase 2 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 2) (Neuronal tryptophan hydroxylase) 2.257 11 PH4H_HUMAN Phenylalanine-4-hydroxylase (PAH) (EC 1.14.16.1) (Phe-4-monooxygenase) 2.181 4 TY3H_HUMAN Tyrosine 3-monooxygenase (EC 1.14.16.2) (Tyrosine 3-hydroxylase) (TH) 2.177 2 PYC_HUMAN Pyruvate carboxylase, mitochondrial (EC 6.4.1.1) (Pyruvic carboxylase) (PCB) 2.161 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 2.132 3 SO1B1_HUMAN Solute carrier organic anion transporter family member 1B1 (Solute carrier family 21 member 6) (Sodium-independent organic anion-transporting polypeptide 2) (OATP-2) (OATP-C) (Liver-specific organic anion transporter 1) (LST-1) 2.029 6 PXR_HUMAN nil 2.029 1 STF1_HUMAN Steroidogenic factor 1 (STF-1) (SF-1) (Nuclear receptor subfamily 5 group A member 1) (Adrenal 4-binding protein) (Steroid hormone receptor Ad4BP) (Fushi tarazu factor homolog 1) 2.029 1 THB2_HUMAN nil 2.029 8 THB1_HUMAN nil 2.029 7 RARA_HUMAN Retinoic acid receptor alpha (RAR-alpha) (Nuclear receptor subfamily 1 group B member 1) 2.029 10 RARG2_HUMAN nil 2.029 1 NR1H4_HUMAN Bile acid receptor (Farnesoid X-activated receptor) (Farnesol receptor HRR-1) (Nuclear receptor subfamily 1 group H member 4) (Retinoid X receptor-interacting protein 14) (RXR-interacting protein 14) 2.029 6 MCR_HUMAN Mineralocorticoid receptor (MR) (Nuclear receptor subfamily 3 group C member 2) 2.029 7 RARB_HUMAN Retinoic acid receptor beta (RAR-beta) (Nuclear receptor subfamily 1 group B member 2) (RAR-epsilon) (HBV-activated protein) 2.029 9 VDR_HUMAN Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily 1 group I member 1) 2.029 5 PPARD_HUMAN Peroxisome proliferator-activated receptor delta (PPAR-delta) (Peroxisome proliferator-activated receptor beta) (PPAR-beta) (Nuclear receptor subfamily 1 group C member 2) (Nuclear hormone receptor 1) (NUC1) (NUCI) 2.029 1 HNF4G_HUMAN Hepatocyte nuclear factor 4-gamma (HNF-4-gamma) (Nuclear receptor subfamily 2 group A member 2) 2.029 7 PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (PPAR-alpha) (Nuclear receptor subfamily 1 group C member 1) 2.029 6 RARG1_HUMAN nil 2.029 3 NR1H2_HUMAN Oxysterols receptor LXR-beta (Liver X receptor beta) (Nuclear receptor subfamily 1 group H member 2) (Ubiquitously-expressed nuclear receptor) (Nuclear receptor NER) 2.029 2 THA_HUMAN Thyroid hormone receptor alpha (Nuclear receptor subfamily 1 group A member 1) (c-erbA-alpha) (c-erbA-1) (V-erbA-related protein 7) (EAR-7) 2.029 1 ERR3_HUMAN Estrogen-related receptor gamma (Estrogen receptor-related protein 3) (ERR gamma-2) (Nuclear receptor subfamily 3 group B member 3) 2.029 6 PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group C member 3) 2.029 8 RXRB_HUMAN Retinoic acid receptor RXR-beta (Retinoid X receptor beta) (Nuclear receptor subfamily 2 group B member 2) 2.02 1 Q5SQR9_HUMAN nil 2.02 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 2.01 1 SIRT5_HUMAN NAD-dependent deacetylase sirtuin-5 (EC 3.5.1.-) (SIR2-like protein 5) 1.992 1 CHD1_HUMAN Chromodomain-helicase-DNA-binding protein 1 (CHD-1) (EC 3.6.1.-) (ATP-dependent helicase CHD1) 1.932 1 CCKN_HUMAN Cholecystokinin (CCK) [Cleaved into: Cholecystokinin-58 (CCK58), Cholecystokinin-58 desnonopeptide ((1-49)-CCK58), Cholecystokinin-39 (CCK39), Cholecystokinin-33 (CCK33), Cholecystokinin-25 (CCK25), Cholecystokinin-18 (CCK18), Cholecystokinin-12 (CCK12), Cholecystokinin-8 (CCK8), Cholecystokinin-7 (CCK7), Cholecystokinin-5 (CCK5)] 1.923 5 BCL2_HUMAN Apoptosis regulator Bcl-2 1.901 15 UROK_HUMAN Urokinase-type plasminogen activator (U-plasminogen activator) (uPA) (EC 3.4.21.73) [Cleaved into: Urokinase-type plasminogen activator long chain A, Urokinase-type plasminogen activator short chain A, Urokinase-type plasminogen activator chain B] 1.901 1 APOA_HUMAN Apolipoprotein(a) (Apo(a)) (Lp(a)) (EC 3.4.21.-) 1.897 6 CBS_HUMAN Cystathionine beta-synthase (EC 4.2.1.22) (Serine sulfhydrase) (Beta-thionase) 1.828 1 CLCN2_HUMAN Chloride channel protein 2 (ClC-2) 1.828 1 CLCKA_HUMAN Chloride channel protein ClC-Ka (Chloride channel Ka) (ClC-K1) 1.803 4 GUAA_HUMAN GMP synthase [glutamine-hydrolyzing] (EC 6.3.5.2) (Glutamine amidotransferase) (GMP synthetase) 1.784 1 Q96S41_HUMAN nil 1.767 4 PUR1_HUMAN Amidophosphoribosyltransferase (ATase) (EC 2.4.2.14) (Glutamine phosphoribosylpyrophosphate amidotransferase) (GPAT) 1.729 3 TPA_HUMAN Tissue-type plasminogen activator (t-plasminogen activator) (t-PA) (tPA) (EC 3.4.21.68) (Alteplase) (Reteplase) [Cleaved into: Tissue-type plasminogen activator chain A, Tissue-type plasminogen activator chain B] 1.701 5 ASNS_HUMAN Asparagine synthetase [glutamine-hydrolyzing] (EC 6.3.5.4) (Glutamine-dependent asparagine synthetase) (Cell cycle control protein TS11) 1.592 1 GHRHR_HUMAN Growth hormone-releasing hormone receptor (GHRH receptor) (Growth hormone-releasing factor receptor) (GRF receptor) (GRFR) 1.592 1 PTHR1_HUMAN nil 1.592 1 CALCR_HUMAN Calcitonin receptor (CT-R) 1.589 4 DCPS_HUMAN Scavenger mRNA-decapping enzyme DcpS (EC 3.-.-.-) (DCS-1) (Hint-related 7meGMP-directed hydrolase) (Histidine triad protein member 5) (HINT-5) 1.587 1 MCCA_HUMAN Methylcrotonoyl-CoA carboxylase subunit alpha, mitochondrial (MCCase subunit alpha) (EC 6.4.1.4) (3-methylcrotonyl-CoA carboxylase 1) (3-methylcrotonyl-CoA:carbon dioxide ligase subunit alpha) (3-methylcrotonyl-CoA carboxylase biotin-containing subunit) 1.587 1 PCCA_HUMAN Propionyl-CoA carboxylase alpha chain, mitochondrial (PCCase subunit alpha) (EC 6.4.1.3) (Propanoyl-CoA:carbon dioxide ligase subunit alpha) 1.536 2 PUR8_HUMAN Adenylosuccinate lyase (ASL) (EC 4.3.2.2) (Adenylosuccinase) (ASase) 1.524 10 GBRA2_HUMAN Gamma-aminobutyric acid receptor subunit alpha-2 (GABA(A) receptor subunit alpha-2) 1.524 4 GBRB3_HUMAN Gamma-aminobutyric acid receptor subunit beta-3 (GABA(A) receptor subunit beta-3) 1.524 1 GBRR1_HUMAN Gamma-aminobutyric acid receptor subunit rho-1 (GABA(A) receptor subunit rho-1) 1.524 1 GLRA3_HUMAN Glycine receptor subunit alpha-3 1.524 46 GBRA1_HUMAN Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) receptor subunit alpha-1) 1.524 9 GLRA1_HUMAN Glycine receptor subunit alpha-1 (Glycine receptor 48 kDa subunit) (Glycine receptor strychnine-binding subunit) 1.524 6 ACH10_HUMAN Neuronal acetylcholine receptor subunit alpha-10 (Nicotinic acetylcholine receptor subunit alpha-10) (NACHR alpha-10) 1.524 2 ACHA7_HUMAN Neuronal acetylcholine receptor subunit alpha-7 1.524 18 ACHA2_HUMAN Neuronal acetylcholine receptor subunit alpha-2 1.524 7 GBRA6_HUMAN Gamma-aminobutyric acid receptor subunit alpha-6 (GABA(A) receptor subunit alpha-6) 1.524 7 GBRA5_HUMAN Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A) receptor subunit alpha-5) 1.524 2 GLRA2_HUMAN Glycine receptor subunit alpha-2 1.524 4 GBRB1_HUMAN Gamma-aminobutyric acid receptor subunit beta-1 (GABA(A) receptor subunit beta-1) 1.524 7 GBRA4_HUMAN Gamma-aminobutyric acid receptor subunit alpha-4 (GABA(A) receptor subunit alpha-4) 1.524 1 ACHB2_HUMAN Neuronal acetylcholine receptor subunit beta-2 1.524 8 GBRA3_HUMAN Gamma-aminobutyric acid receptor subunit alpha-3 (GABA(A) receptor subunit alpha-3) 1.524 2 ACHA4_HUMAN Neuronal acetylcholine receptor subunit alpha-4 1.524 4 GBRB2_HUMAN Gamma-aminobutyric acid receptor subunit beta-2 (GABA(A) receptor subunit beta-2) #### component 30: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.19 62 SUB158 >= 3 any ring size 5 0.163 49 SUB161 >= 3 saturated or aromatic heteroatom-containing ring size 5 0.14 290 SUB446 C(-H)(-N)(=C) 0.126 206 SUB674 O=C-C=C-N 0.12 44 SUB523 C-N-N-[#1] 0.112 40 SUB395 N(~C)(~H)(~N) 0.111 1819 SUB345 C(~C)(~H) 0.11 119 SUB301 N-N 0.11 50 SUB399 N(~H)(~N) 0.103 107 SUB516 N-N-C-C 0.102 2 SUB848 OC1CC(N)CC1 0.102 36 SUB497 N:N-C-[#1] 0.101 384 SUB673 O=C-C=C-[#1] 0.099 6 SUB479 S-C=N-[#1] 0.096 80 SUB423 N=N 0.092 10 SUB469 O=S-C-N 0.092 1266 SUB346 C(~C)(~H)(~N) 0.091 74 SUB468 C=N-N-C 0.087 524 SUB376 C(~N)(~N) 0.085 62 SUB645 C-C=N-N-C 0.081 35 SUB617 C:C:N:N:C 0.075 12 SUB867 OC1C(O)CCC1 0.075 330 SUB778 CC1CCC(O)CC1 0.07 440 SUB561 N-C-N-C 0.07 67 SUB518 N-N-C-N 0.068 14 SUB707 O=C-C-C-C-C(=O)-C 0.067 544 SUB554 O=C-C=C 0.067 241 SUB436 C(-C)(-H)(=N) 0.065 53 SUB478 N-N-C:C 0.065 230 SUB373 C(~H)(:C)(:N) 0.064 426 SUB655 N-C-N-C-C 0.064 1426 SUB447 C(-H)(=C) 0.062 637 SUB419 C=N 0.062 13 SUB119 >= 1 saturated or aromatic heteroatom-containing ring size 3 0.061 641 SUB567 O-C-C-N 0.061 484 SUB499 O-C=C-C 0.06 5 SUB869 OC1C(N)CCC1 0.059 179 SUB415 S(~C)(~O) 0.059 179 SUB458 S(-C)(=O) 0.058 359 SUB488 N-C=N-C 0.058 234 SUB820 CC1C(O)CCCC1 0.056 404 SUB451 C(-N)(=N) 0.055 21 SUB480 S-C-S-C 0.055 113 SUB484 N-S-C:C 0.055 1223 SUB421 C=O 0.055 53 SUB487 N-C:N:N 0.055 1331 SUB600 [#1]-C-C=C-[#1] 0.055 1242 SUB431 C(-C)(-C)(=C) 0.055 17 SUB299 C-I 0.055 340 SUB477 C-O-C=C 0.055 17 SUB351 C(~C)(~I) 0.053 1185 SUB638 O-C-C-C-C 0.052 14 SUB511 [#1]-N-N-[#1] 0.051 527 SUB572 [#1]-C-O-[#1] 0.051 684 SUB452 C(-N)(=O) 0.05 54 SUB716 Cc1ccc(S)cc1 0.05 420 SUB543 O-C:C-[#1] 0.05 152 SUB306 N-S 0.05 336 SUB520 N=C-N-C 0.049 1156 SUB444 C(-C)(=O) 0.049 34 SUB793 NC1CCC(Cl)CC1 0.049 95 SUB648 O=C-N-C-N 0.049 10 SUB48 >= 2 I 0.049 164 SUB466 O=S-C-C 0.049 34 SUB730 Nc1ccc(Cl)cc1 0.049 418 SUB17 >= 4 N 0.048 52 SUB802 CC1CC(Cl)CCC1 0.048 56 SUB779 CC1CCC(S)CC1 0.047 272 SUB799 CC1CC(O)CCC1 0.047 401 SUB683 O-C-C-C-C-N 0.047 122 SUB188 >= 2 saturated or aromatic nitrogen-containing ring size 6 0.045 20 SUB47 >= 1 I 0.044 622 SUB503 N-C=C-[#1] 0.044 1375 SUB435 C(-C)(-H)(=C) 0.044 1324 SUB366 C(~H)(~N) 0.044 1372 SUB641 C=C-C-C-C 0.044 455 SUB607 O-C:C-C-C 0.044 27 SUB519 O=C-N-N 0.044 23 SUB636 N-N-C-N-[#1] 0.043 1009 SUB407 O(~C)(~H) 0.043 1387 SUB557 C=C-C-C 0.043 452 SUB652 O-C:C:C-C 0.043 1387 SUB491 C-C-C=C 0.043 249 SUB715 Cc1ccc(O)cc1 0.042 48 SUB739 Cc1cc(Cl)ccc1 0.042 57 SUB490 N-C-S-C 0.041 10 SUB742 Oc1cc(S)ccc1 0.041 463 SUB542 O-C:C-C 0.041 1373 SUB334 C(~C)(~C)(~C) 0.041 10 SUB805 OC1CC(S)CCC1 0.041 465 SUB382 C(~O)(:C) 0.04 1515 SUB15 >= 1 N 0.04 1055 SUB16 >= 2 N 0.04 567 SUB454 N(-C)(=C) 0.04 168 SUB189 >= 2 saturated or aromatic heteroatom-containing ring size 6 0.04 1234 SUB517 [#1]-C=C-[#1] 0.04 448 SUB383 C(~O)(:C)(:C) 0.039 9 SUB846 OC1CC(O)CC1 0.038 419 SUB537 O=C-C-N 0.038 686 SUB574 O-C-C=C # positive weight on protein domain 0.18 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.173 9 PF00107 Zinc-binding dehydrogenase 0.137 3 PF02898 Nitric oxide synthase, oxygenase domain 0.135 1 PF03073 TspO/MBR family 0.128 1 PF00704 Glycosyl hydrolases family 18 0.128 1 PF01607 Chitin binding Peritrophin-A domain 0.127 2 PF00273 Serum albumin family 0.122 1 PF00186 Dihydrofolate reductase 0.117 1 PF00303 Thymidylate synthase 0.116 7 PF01007 Inward rectifier potassium channel 0.107 1 PF02159 Oestrogen receptor 0.101 4 PF00351 Biopterin-dependent aromatic amino acid hydroxylase 0.1 10 PF00664 ABC transporter transmembrane region 0.097 5 PF00258 Flavodoxin 0.097 5 PF00667 FAD binding domain 0.094 3 PF01842 ACT domain 0.087 6 PF00175 Oxidoreductase NAD-binding domain 0.085 4 PF00194 Eukaryotic-type carbonic anhydrase 0.082 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.075 3 PF00183 Hsp90 protein 0.073 3 PF01590 GAF domain 0.072 13 PF00005 ABC transporter 0.072 28 PF00106 short chain dehydrogenase 0.068 16 PF00171 Aldehyde dehydrogenase family 0.068 1 PF00557 Metallopeptidase family M24 0.066 2 PF00191 Annexin 0.062 1 PF12497 Estrogen receptor beta 0.06 1 PF01268 Formate--tetrahydrofolate ligase 0.06 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.06 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.058 2 PF02728 Copper amine oxidase, N3 domain 0.058 2 PF02727 Copper amine oxidase, N2 domain 0.058 2 PF01179 Copper amine oxidase, enzyme domain 0.056 13 PF03171 2OG-Fe(II), oxygenase superfamily 0.054 1 PF06628 Catalase-related immune-responsive 0.054 2 PF08336 Prolyl 4-Hydroxylase alpha-subunit, N-terminal region 0.054 1 PF00199 Catalase 0.053 12 PF03953 Tubulin C-terminal domain 0.053 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.048 2 PF00989 PAS fold 0.046 1 PF02738 Molybdopterin-binding domain of aldehyde dehydrogenase 0.046 1 PF01315 Aldehyde oxidase and xanthine dehydrogenase, a/b hammerhead domain 0.046 1 PF00941 FAD binding domain in molybdopterin dehydrogenase 0.046 7 PF02866 lactate/malate dehydrogenase, alpha/beta C-terminal domain 0.046 1 PF01799 [2Fe-2S] binding domain 0.046 1 PF03450 CO dehydrogenase flavoprotein C-terminal domain 0.046 7 PF00056 lactate/malate dehydrogenase, NAD binding domain 0.045 1 PF03957 Jun-like transcription factor 0.043 1 PF00230 Major intrinsic protein 0.042 3 PF00027 Cyclic nucleotide-binding domain 0.042 2 PF01262 Alanine dehydrogenase/PNT, C-terminal domain 0.042 2 PF05222 Alanine dehydrogenase/PNT, N-terminal domain 0.041 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.039 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.039 1 PF08742 C8 domain 0.039 1 PF00094 von Willebrand factor type D domain 0.039 1 PF01826 Trypsin Inhibitor like cysteine rich domain 0.039 1 PF02025 Interleukin 5 0.037 1 PF12549 Tyrosine hydroxylase N terminal 0.037 3 PF00390 Malic enzyme, N-terminal domain 0.037 1 PF02423 Ornithine cyclodeaminase/mu-crystallin family 0.037 3 PF03949 Malic enzyme, NAD binding domain 0.035 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.035 1 PF00976 Corticotropin ACTH domain 0.035 4 PF00180 Isocitrate/isopropylmalate dehydrogenase 0.035 1 PF08035 Opioids neuropeptide 0.035 7 PF00375 Sodium:dicarboxylate symporter family 0.035 6 PF00248 Aldo/keto reductase family 0.034 1 PF02233 NAD(P), transhydrogenase beta subunit 0.033 2 PF00044 Glyceraldehyde 3-phosphate dehydrogenase, NAD binding domain 0.033 1 PF00554 Rel homology domain (RHD), 0.033 2 PF02800 Glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain 0.031 3 PF00111 2Fe-2S iron-sulfur cluster binding domain 0.03 1 PF02036 SCP-2 sterol transfer family 0.03 2 PF00185 Aspartate/ornithine carbamoyltransferase, Asp/Orn binding domain 0.03 2 PF02729 Aspartate/ornithine carbamoyltransferase, carbamoyl-P binding domain 0.03 1 PF01575 MaoC like domain 0.03 2 PF04960 Glutaminase 0.03 2 PF03360 Glycosyltransferase family 43 0.029 3 PF00361 NADH-Ubiquinone/plastoquinone (complex I), , various chains 0.029 4 PF01467 Cytidylyltransferase 0.029 2 PF08669 Glycine cleavage T-protein C-terminal barrel domain 0.029 3 PF00676 Dehydrogenase E1 component 0.029 1 PF00264 Common central domain of tyrosinase 0.029 1 PF01731 Arylesterase 0.029 1 PF02223 Thymidylate kinase 0.029 2 PF01571 Aminomethyltransferase folate-binding domain 0.028 2 PF00622 SPRY domain 0.028 1 PF01916 Deoxyhypusine synthase 0.028 3 PF01490 Transmembrane amino acid transporter protein 0.028 3 PF00643 B-box zinc finger 0.027 6 PF00202 Aminotransferase class-III 0.027 4 PF03807 NADP oxidoreductase coenzyme F420-dependent 0.027 1 PF01033 Somatomedin B domain 0.027 1 PF01223 DNA/RNA non-specific endonuclease 0.027 1 PF01663 Type I phosphodiesterase / nucleotide pyrophosphatase 0.026 5 PF08526 Protein-arginine deiminase (PAD), N-terminal domain 0.026 1 PF03435 Saccharopine dehydrogenase 0.026 5 PF08527 Protein-arginine deiminase (PAD), middle domain 0.026 2 PF00491 Arginase family # high scoring drugs 8.804 2 77022 4-iodo-1H-pyrazole 8.29 1 5287668 (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methyleneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 8.224 1 5287673 (3aR,4R,5R,6R,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 8.031 2 3637 phthalazin-1-ylhydrazine 7.771 1 7741 2-(1H-pyrazol-5-yl)ethanamine 7.553 4 3406 4-methyl-1H-pyrazole 7.198 1 110634 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one 6.757 1 5289529 7-methoxy-8-(1-methylsulfonylpyrazol-4-yl)naphthalene-2-carboxamidine 6.725 1 2094 1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one 6.708 1 5327104 (3Z)-3-(3-chloro-4-hydroxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyrazole-4-carboxamide 6.457 1 57697 9-methyl-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one 6.432 1 47725 N-[2-[[2-[[2-[[2-[[1-(tert-butoxymethyl)-2-[[1-[[4-guanidino-1-[2-(ureidocarbamoyl)pyrrolidine-1-carbonyl]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 6.402 1 449088 N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide 6.388 3 656510 (7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 6.289 4 1986 N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide 6.173 1 5287990 4-[[5-[(4-aminocyclohexyl)amino]-3-isopropyl-pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethyl-benzenesulfonamide 6.09 4 3475 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(p-tolylsulfonyl)urea 6.031 1 5287989 5-chloro-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine 6.02 2 5212 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one 5.966 1 5326934 (5Z)-4-(1,3-benzodioxol-5-yl)-5-(3-ethyl-4-hydroxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxylic acid 5.938 1 43592 (6R,7R)-7-[(2-hydroxy-2-phenyl-acetyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5.92 1 446816 1-(5-tert-butyl-2-methyl-pyrazol-3-yl)-3-(4-chlorophenyl)urea 5.831 1 6918523 3-(1-methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxy-benzenesulfonamide 5.653 6 115100 N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-7-yl]-4-(4-phenylbutoxy)benzamide 5.579 1 447271 2-[4-(4-hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-1,2,4-triazine-3,5-dione 5.536 1 4369413 [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate 5.534 2 5719 N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethyl-acetamide 5.446 1 5503 1-(azepan-1-yl)-3-(p-tolylsulfonyl)urea 5.442 1 34359 (2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methyl-propanoic acid 5.42 1 44185 (6R,7R)-7-[[2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5.419 6 5819 (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid 5.348 2 5353980 (3E)-6-oxo-3-[[4-(2-pyridylsulfamoyl)phenyl]hydrazono]cyclohexa-1,4-diene-1-carboxylic acid 5.304 2 55283 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one 5.212 2 37542 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide 5.169 1 5487301 1-[[(Z)-[5-(hydroxymethyl)indol-3-ylidene]methyl]amino]-2-pentyl-guanidine 5.165 10 3488 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-benzamide 5.152 1 5326879 [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone 5.133 1 656949 1-(5-tert-butyl-2-phenyl-pyrazol-3-yl)-3-(4-chlorophenyl)urea 5.113 1 156422 1-[5-tert-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea 5.018 1 5289455 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5R)-5-[(4S)-4-[5-[(1S)-2-(azepan-1-yl)-2-oxo-1-phenyl-ethyl]-4-thioxo-pyrazolo[3,4-d]pyrimidin-2-yl]-3-carbamoyl-4H-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate 4.96 1 448288 (2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(p-tolyl)butanehydrazide 4.903 1 5327131 5-(3-bromophenyl)-N-(4-pyridylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine 4.695 1 5326935 (6Z)-4-ethyl-3-hydroxy-6-[4-(1H-imidazol-5-yl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,4-dien-1-one 4.614 6 5920 (2S)-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid 4.525 2 3759 N'-benzyl-5-methyl-isoxazole-3-carbohydrazide 4.49 1 5287543 2-(5-amino-6-oxo-2-phenyl-pyrimidin-1-yl)-N-[(1S)-1-[(S)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-hydroxy-methyl]-2-methyl-propyl]acetamide 4.452 1 65552 2-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]acetic acid 4.451 1 24239 6-nitro-1H-indazole 4.449 1 5327154 (2-methyl-5-phenyl-pyrazol-3-yl)sulfamic acid 4.445 1 3767 pyridine-4-carbohydrazide 4.436 1 448577 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 4.411 1 5287540 (4R)-3-[4-[[2-[(3-iodophenyl)methyl]-3-oxo-cyclohexen-1-yl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one 4.369 1 5328 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide 4.342 1 132706 5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine 4.267 1 448171 1-tert-butyl-3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-1-ium-4-amine 4.2 2 3033825 2-[[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]hydrazono]propanedinitrile 4.166 3 3749 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one 4.159 2 449209 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 4.155 3 104865 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide 4.12 1 100252 [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 4.099 1 1514 2-(3-methoxyphenyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 4.006 3 4594 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole 4.006 1 21501 5-nitro-1H-indazole 4.0 1 4316 N2-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide 3.956 1 4100 N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide 3.952 1 8646 5-amino-2,3-dihydrotriazolo[4,5-d]pyrimidin-7-one 3.95 1 5288685 1-[(3S)-5-(2-chlorophenyl)-3-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone 3.907 1 657095 3-(4-amino-1-tert-butyl-pyrazolo[3,4-d]pyrimidin-3-yl)phenol 3.9 1 9257 1H-1,2,4-triazole 3.84 4 129211 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide 3.84 1 104850 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-piperidyl)pyrazole-3-carboxamide 3.823 2 449205 (2S,3R)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 3.823 1 449207 (2S,3R)-2-[4-[2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 3.809 1 3295 6-ethoxy-1,3-benzothiazole-2-sulfonamide 3.802 3 4199 4-methyl-N-(2-morpholinoethyl)-6-phenyl-pyridazin-3-amine 3.796 3 2754 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one 3.772 1 447199 (2S,3R,4S,5R)-2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 3.674 4 4449 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one 3.667 3 3902 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile 3.648 1 8515 azolanthrone 3.648 1 5803 2-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]acetic acid 3.644 1 441383 1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-isopropyl-piperazine 3.579 3 4679 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole 3.545 1 3261 8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 3.544 2 5029 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfinyl]-1H-benzimidazole 3.494 3 3675 phenethylhydrazine 3.49 2 6335412 (3Z)-3-[[4-(2-carboxyethylcarbamoyl)phenyl]hydrazono]-6-oxo-cyclohexa-1,4-diene-1-carboxylic acid 3.435 1 3365 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol 3.419 8 3878 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine 3.397 1 5287492 N-[2,2-difluoro-2-[(2R)-2-piperidyl]ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]oxazolo[4,5-c]pyridin-4-amine 3.34 1 4369414 [2-bromo-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate 3.336 3 2157 (2-butylbenzofuran-3-yl)-[4-(2-diethylaminoethyloxy)-3,5-diiodo-phenyl]methanone 3.276 2 3702 4-chloro-N-(2-methylindolin-1-yl)-3-sulfamoyl-benzamide 3.251 1 130881 (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(1-hydroxy-1-methyl-ethyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate 3.23 2 3964 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,5]benzoxazepine 3.211 1 1604 2-(3-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 3.177 1 4369379 6-[(3S)-3-benzylpiperazin-1-yl]-3-(2-naphthyl)-4-(4-pyridyl)pyridazine 3.169 1 4369171 2-(3-methoxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 3.168 2 5381226 ampicin 3.168 1 60846 (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid # high scoring proteins 9.663 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) 9.32 1 XDH_HUMAN Xanthine dehydrogenase/oxidase [Includes: Xanthine dehydrogenase (XD) (EC 1.17.1.4), Xanthine oxidase (XO) (EC 1.17.3.2) (Xanthine oxidoreductase)] 7.665 1 NOS1_HUMAN Nitric oxide synthase, brain (EC 1.14.13.39) (bNOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Constitutive NOS) (NC-NOS) 7.621 8 NOS2A_HUMAN nil 7.621 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 5.479 6 C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (C1-THF synthase) [Includes: Methylenetetrahydrofolate dehydrogenase (EC 1.5.1.5), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9), Formyltetrahydrofolate synthetase (EC 6.3.4.3)] 5.201 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 5.086 19 BZRP_HUMAN nil 4.694 3 FAS_HUMAN Fatty acid synthase (EC 2.3.1.85) [Includes: [Acyl-carrier-protein] S-acetyltransferase (EC 2.3.1.38), [Acyl-carrier-protein] S-malonyltransferase (EC 2.3.1.39), 3-oxoacyl-[acyl-carrier-protein] synthase (EC 2.3.1.41), 3-oxoacyl-[acyl-carrier-protein] reductase (EC 1.1.1.100), 3-hydroxypalmitoyl-[acyl-carrier-protein] dehydratase (EC 4.2.1.61), Enoyl-[acyl-carrier-protein] reductase (EC 1.3.1.10), Oleoyl-[acyl-carrier-protein] hydrolase (EC 3.1.2.14)] 4.664 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 4.628 3 AOC3_HUMAN Membrane primary amine oxidase (EC 1.4.3.21) (Copper amine oxidase) (Semicarbazide-sensitive amine oxidase) (SSAO) (Vascular adhesion protein 1) (VAP-1) (HPAO) 4.628 2 ABP1_HUMAN Amiloride-sensitive amine oxidase [copper-containing] (Diamine oxidase) (DAO) (EC 1.4.3.22) (Amiloride-binding protein) (ABP) (Histaminase) (Kidney amine oxidase) (KAO) 4.616 3 MTRR_HUMAN Methionine synthase reductase, mitochondrial (MSR) (EC 1.16.1.8) 4.616 2 NCPR_HUMAN NADPH--cytochrome P450 reductase (CPR) (P450R) (EC 1.6.2.4) 4.61 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 4.582 4 ADH1G_HUMAN Alcohol dehydrogenase 1C (EC 1.1.1.1) (Alcohol dehydrogenase subunit gamma) 4.582 7 ADH1B_HUMAN Alcohol dehydrogenase 1B (EC 1.1.1.1) (Alcohol dehydrogenase subunit beta) 4.582 5 ADH1A_HUMAN Alcohol dehydrogenase 1A (EC 1.1.1.1) (Alcohol dehydrogenase subunit alpha) 4.582 1 ADH4_HUMAN Alcohol dehydrogenase 4 (EC 1.1.1.1) (Alcohol dehydrogenase class II pi chain) 4.582 5 ADHX_HUMAN Alcohol dehydrogenase class-3 (EC 1.1.1.1) (Alcohol dehydrogenase class-III) (Alcohol dehydrogenase 5) (Alcohol dehydrogenase class chi chain) (S-(hydroxymethyl)glutathione dehydrogenase) (EC 1.1.1.284) (Glutathione-dependent formaldehyde dehydrogenase) (GSH-FDH) (FALDH) (FDH) (EC 1.1.1.-) 4.582 3 DHSO_HUMAN Sorbitol dehydrogenase (EC 1.1.1.14) (L-iditol 2-dehydrogenase) 4.582 4 ADH7_HUMAN Alcohol dehydrogenase class 4 mu/sigma chain (EC 1.1.1.1) (Alcohol dehydrogenase class IV mu/sigma chain) (Retinol dehydrogenase) (Gastric alcohol dehydrogenase) 4.582 3 QOR_HUMAN Quinone oxidoreductase (EC 1.6.5.5) (NADPH:quinone reductase) (Zeta-crystallin) 4.394 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) 4.365 1 MUC2_HUMAN Mucin-2 (MUC-2) (Intestinal mucin-2) 4.117 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 4.096 3 CATA_HUMAN Catalase (EC 1.11.1.6) 3.997 2 PYR1_HUMAN CAD protein [Includes: Glutamine-dependent carbamoyl-phosphate synthase (EC 6.3.5.5), Aspartate carbamoyltransferase (EC 2.1.3.2), Dihydroorotase (EC 3.5.2.3)] 3.95 11 PH4H_HUMAN Phenylalanine-4-hydroxylase (PAH) (EC 1.14.16.1) (Phe-4-monooxygenase) 3.95 3 TPH1_HUMAN Tryptophan 5-hydroxylase 1 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 1) 3.95 1 TPH2_HUMAN Tryptophan 5-hydroxylase 2 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 2) (Neuronal tryptophan hydroxylase) 3.915 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 3.498 3 NNTM_HUMAN NAD(P) transhydrogenase, mitochondrial (EC 1.6.1.2) (Nicotinamide nucleotide transhydrogenase) (Pyridine nucleotide transhydrogenase) 3.381 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 3.377 59 ALBU_HUMAN Serum albumin 3.299 4 TY3H_HUMAN Tyrosine 3-monooxygenase (EC 1.14.16.2) (Tyrosine 3-hydroxylase) (TH) 3.211 2 AASS_HUMAN Alpha-aminoadipic semialdehyde synthase, mitochondrial (LKR/SDH) [Includes: Lysine ketoglutarate reductase (LKR) (LOR) (EC 1.5.1.8), Saccharopine dehydrogenase (SDH) (EC 1.5.1.9)] 3.193 2 MTDC_HUMAN Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial [Includes: NAD-dependent methylenetetrahydrofolate dehydrogenase (EC 1.5.1.15), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9)] 3.02 2 ENPP1_HUMAN Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (E-NPP 1) (Phosphodiesterase I/nucleotide pyrophosphatase 1) (Plasma-cell membrane glycoprotein PC-1) (Membrane component chromosome 6 surface marker 1) [Includes: Alkaline phosphodiesterase I (EC 3.1.4.1), Nucleotide pyrophosphatase (NPPase) (EC 3.6.1.9)] 2.763 2 DHB4_HUMAN Peroxisomal multifunctional enzyme type 2 (MFE-2) (D-bifunctional protein) (DBP) (17-beta-hydroxysteroid dehydrogenase 4) (17-beta-HSD 4) [Includes: 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35), 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholest-24-enoyl-CoA hydratase (EC 4.2.1.107)] 2.639 2 TYPH_HUMAN Thymidine phosphorylase (TP) (EC 2.4.2.4) (TdRPase) (Platelet-derived endothelial cell growth factor) (PD-ECGF) (Gliostatin) 2.536 9 AMPM2_HUMAN Methionine aminopeptidase 2 (MetAP 2) (MAP 2) (EC 3.4.11.18) (Peptidase M 2) (Initiation factor 2-associated 67 kDa glycoprotein) (p67eIF2) (p67) 2.522 1 NDUS1_HUMAN NADH-ubiquinone oxidoreductase 75 kDa subunit, mitochondrial (EC 1.6.5.3) (EC 1.6.99.3) (Complex I-75kD) (CI-75kD) 2.442 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 2.305 2 SYEP_HUMAN Bifunctional aminoacyl-tRNA synthetase (Cell proliferation-inducing gene 32 protein) [Includes: Glutamyl-tRNA synthetase (EC 6.1.1.17) (Glutamate--tRNA ligase) (GluRS), Prolyl-tRNA synthetase (EC 6.1.1.15) (Proline--tRNA ligase)] 2.279 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 2.279 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 2.279 1 ENPL_HUMAN Endoplasmin (Heat shock protein 90 kDa beta member 1) (94 kDa glucose-regulated protein) (GRP-94) (gp96 homolog) (Tumor rejection antigen 1) 2.123 1 JAD1D_HUMAN nil 2.116 3 JUN_HUMAN Transcription factor AP-1 (Activator protein 1) (AP1) (Proto-oncogene c-Jun) (V-jun avian sarcoma virus 17 oncogene homolog) (p39) 2.042 1 IRK12_HUMAN ATP-sensitive inward rectifier potassium channel 12 (Potassium channel, inwardly rectifying subfamily J member 12) (Inward rectifier K(+) channel Kir2.2) (IRK-2) (Inward rectifier K(+) channel Kir2.2v) 2.036 1 MEFV_HUMAN Pyrin (Marenostrin) 2.02 2 P4HA2_HUMAN Prolyl 4-hydroxylase subunit alpha-2 (4-PH alpha-2) (EC 1.14.11.2) (Procollagen-proline,2-oxoglutarate-4-dioxygenase subunit alpha-2) 2.02 4 P4HA1_HUMAN Prolyl 4-hydroxylase subunit alpha-1 (4-PH alpha-1) (EC 1.14.11.2) (Procollagen-proline,2-oxoglutarate-4-dioxygenase subunit alpha-1) 1.998 2 PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) (Cyclic GMP-stimulated phosphodiesterase) (CGS-PDE) (cGSPDE) 1.998 10 PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE) 1.998 1 PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17) (EC 3.1.4.35) 1.927 1 MRP3_HUMAN Canalicular multispecific organic anion transporter 2 (ATP-binding cassette sub-family C member 3) (Multidrug resistance-associated protein 3) (Multi-specific organic anion transporter D) (MOAT-D) 1.927 2 CFTR_HUMAN Cystic fibrosis transmembrane conductance regulator (CFTR) (Channel conductance-controlling ATPase) (EC 3.6.3.49) (cAMP-dependent chloride channel) (ATP-binding cassette transporter sub-family C member 7) 1.927 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 1.927 5 MRP2_HUMAN Canalicular multispecific organic anion transporter 1 (ATP-binding cassette sub-family C member 2) (Multidrug resistance-associated protein 2) (Canalicular multidrug resistance protein) 1.927 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 1.927 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 1.927 23 MDR1_HUMAN Multidrug resistance protein 1 (EC 3.6.3.44) (ATP-binding cassette sub-family B member 1) (P-glycoprotein 1) (CD antigen CD243) 1.927 1 MRP4_HUMAN Multidrug resistance-associated protein 4 (ATP-binding cassette sub-family C member 4) (MRP/cMOAT-related ABC transporter) (Multi-specific organic anion transporter B) (MOAT-B) 1.927 1 TAP1_HUMAN Antigen peptide transporter 1 (APT1) (Peptide transporter TAP1) (ATP-binding cassette sub-family B member 2) (Peptide supply factor 1) (Peptide transporter PSF1) (PSF-1) (Peptide transporter involved in antigen processing 1) (Really interesting new gene 4 protein) 1.927 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 1.918 1 KCNH6_HUMAN Potassium voltage-gated channel subfamily H member 6 (Voltage-gated potassium channel subunit Kv11.2) (Ether-a-go-go-related gene potassium channel 2) (Ether-a-go-go-related protein 2) (Eag-related protein 2) (ERG-2) (hERG-2) (hERG2) 1.918 15 KCNH2_HUMAN Potassium voltage-gated channel subfamily H member 2 (Voltage-gated potassium channel subunit Kv11.1) (Ether-a-go-go-related gene potassium channel 1) (Ether-a-go-go-related protein 1) (Eag-related protein 1) (ERG-1) (hERG-1) (hERG1) (H-ERG) (Eag homolog) 1.871 1 SYQ_HUMAN Glutaminyl-tRNA synthetase (EC 6.1.1.18) (Glutamine--tRNA ligase) (GlnRS) 1.846 1 NU5M_HUMAN NADH-ubiquinone oxidoreductase chain 5 (EC 1.6.5.3) (NADH dehydrogenase subunit 5) 1.845 1 UGDH_HUMAN UDP-glucose 6-dehydrogenase (UDP-Glc dehydrogenase) (UDP-GlcDH) (UDPGDH) (EC 1.1.1.22) 1.845 1 NDUV1_HUMAN NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial (EC 1.6.5.3) (EC 1.6.99.3) (NADH-ubiquinone oxidoreductase 51 kDa subunit) (Complex I-51kD) (CI-51kD) (NADH dehydrogenase flavoprotein 1) 1.732 1 G3PT_HUMAN Glyceraldehyde-3-phosphate dehydrogenase, testis-specific (EC 1.2.1.12) (Spermatogenic glyceraldehyde-3-phosphate dehydrogenase) (Spermatogenic cell-specific glyceraldehyde 3-phosphate dehydrogenase 2) (GAPDH-2) 1.732 2 G3P_HUMAN Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) (EC 1.2.1.12) 1.728 1 ANXA3_HUMAN Annexin A3 (Annexin-3) (Annexin III) (Lipocortin III) (Placental anticoagulant protein III) (PAP-III) (35-alpha calcimedin) (Inositol 1,2-cyclic phosphate 2-phosphohydrolase) 1.728 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 1.63 12 IRK1_HUMAN ATP-sensitive inward rectifier potassium channel 1 (Potassium channel, inwardly rectifying subfamily J member 1) (ATP-regulated potassium channel ROM-K) (Inward rectifier K(+) channel Kir1.1) 1.63 1 IRK6_HUMAN G protein-activated inward rectifier potassium channel 2 (GIRK-2) (Potassium channel, inwardly rectifying subfamily J member 6) (Inward rectifier K(+) channel Kir3.2) (KATP-2) (BIR1) 1.63 1 IRK5_HUMAN G protein-activated inward rectifier potassium channel 4 (GIRK-4) (Potassium channel, inwardly rectifying subfamily J member 5) (Inward rectifier K(+) channel Kir3.4) (IRK-4) (Heart KATP channel) (KATP-1) (Cardiac inward rectifier) (CIR) 1.63 9 IRK11_HUMAN ATP-sensitive inward rectifier potassium channel 11 (Potassium channel, inwardly rectifying subfamily J member 11) (Inward rectifier K(+) channel Kir6.2) (IKATP) 1.63 1 IRK8_HUMAN ATP-sensitive inward rectifier potassium channel 8 (Potassium channel, inwardly rectifying subfamily J member 8) (Inward rectifier K(+) channel Kir6.1) (uKATP-1) 1.63 1 IRK3_HUMAN G protein-activated inward rectifier potassium channel 1 (GIRK-1) (Potassium channel, inwardly rectifying subfamily J member 3) (Inward rectifier K(+) channel Kir3.1) 1.605 1 MAON_HUMAN NADP-dependent malic enzyme, mitochondrial (NADP-ME) (EC 1.1.1.40) (Malic enzyme 3) 1.605 7 MAOM_HUMAN NAD-dependent malic enzyme, mitochondrial (NAD-ME) (EC 1.1.1.38) (Malic enzyme 2) 1.605 1 MAOX_HUMAN NADP-dependent malic enzyme (NADP-ME) (EC 1.1.1.40) (Malic enzyme 1) 1.596 2 GATB_HUMAN Probable glutamyl-tRNA(Gln) amidotransferase subunit B, mitochondrial (Glu-ADT subunit B) (EC 6.3.5.-) (Cytochrome oxidase assembly factor PET112 homolog) 1.592 1 AQP1_HUMAN Aquaporin-1 (AQP-1) (Aquaporin-CHIP) (Water channel protein for red blood cells and kidney proximal tubule) (Urine water channel) 1.582 1 FTHFD_HUMAN 10-formyltetrahydrofolate dehydrogenase (10-FTHFDH) (EC 1.5.1.6) (Aldehyde dehydrogenase family 1 member L1) 1.578 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 1.578 2 CAH12_HUMAN Carbonic anhydrase 12 (EC 4.2.1.1) (Carbonic anhydrase XII) (CA-XII) (Carbonate dehydratase XII) (Tumor antigen HOM-RCC-3.1.3) 1.578 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 1.578 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 1.575 4 OTC_HUMAN Ornithine carbamoyltransferase, mitochondrial (EC 2.1.3.3) (Ornithine transcarbamylase) (OTCase) 1.552 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 1.552 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 1.552 19 AT1A1_HUMAN Sodium/potassium-transporting ATPase subunit alpha-1 (Na(+)/K(+) ATPase alpha-1 subunit) (EC 3.6.3.9) (Sodium pump subunit alpha-1) 1.55 1 Q96IG6_HUMAN Aminomethyltransferase (EC 2.1.2.10) (Fragment) 1.55 3 GCST_HUMAN Aminomethyltransferase, mitochondrial (EC 2.1.2.10) (Glycine cleavage system T protein) (GCVT) 1.52 2 DOPO_HUMAN Dopamine beta-hydroxylase (EC 1.14.17.1) (Dopamine beta-monooxygenase) [Cleaved into: Soluble dopamine beta-hydroxylase] #### component 31: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.258 2 SUB848 OC1CC(N)CC1 0.185 12 SUB867 OC1C(O)CCC1 0.167 5 SUB869 OC1C(N)CCC1 0.13 9 SUB846 OC1CC(O)CC1 0.122 62 SUB158 >= 3 any ring size 5 0.116 49 SUB161 >= 3 saturated or aromatic heteroatom-containing ring size 5 0.111 13 SUB843 CC1CC(N)CC1 0.098 20 SUB623 O=C-O-C:C 0.093 119 SUB401 N(~H)(:C)(:C) 0.092 228 SUB616 N-C-C-O-C 0.09 6 SUB649 O=N-C:C-N 0.089 79 SUB489 N-C=N-[#1] 0.082 197 SUB694 O=C-C-C-C-C-O 0.08 201 SUB704 O-C-C-C-C-C(N)-C 0.078 96 SUB695 O=C-C-C-C-C=O 0.078 1 SUB317 F-P 0.076 230 SUB151 >= 2 any ring size 5 0.073 130 SUB528 C:C:N-[#1] 0.073 132 SUB400 N(~H)(:C) 0.071 401 SUB683 O-C-C-C-C-N 0.068 265 SUB696 O=C-C-C-C-C-N 0.067 129 SUB708 O=C-C-C-C-C(N)-C 0.067 2 SUB51 >= 1 Mg 0.066 88 SUB841 CC1CC(O)CC1 0.066 88 SUB862 CC1C(O)CCC1 0.064 31 SUB263 >= 4 hetero-aromatic rings 0.064 212 SUB686 O=C-C-C-C-N 0.06 1307 SUB256 >= 1 aromatic ring 0.059 1297 SUB356 C(~C)(:C) 0.059 117 SUB706 O=C-C-C-C-C(O)-C 0.058 1234 SUB517 [#1]-C=C-[#1] 0.057 376 SUB691 O-C-C-C-C-C-O 0.057 86 SUB422 C=S 0.056 930 SUB690 O-C-C-C-C-C-C 0.055 13 SUB630 S-C:C:C-N 0.054 10 SUB805 OC1CC(S)CCC1 0.054 10 SUB742 Oc1cc(S)ccc1 0.053 330 SUB778 CC1CCC(O)CC1 0.053 8 SUB152 >= 2 saturated or aromatic carbon-only ring size 5 0.051 730 SUB693 O=C-C-C-C-C-C 0.051 1253 SUB385 C(:C)(:C) 0.05 8 SUB535 S-C:C-O 0.05 1 SUB137 >= 2 any ring size 4 0.05 8 SUB763 Oc1c(S)cccc1 0.05 679 SUB705 O=C-C-C-C-C-C-C 0.05 1 SUB140 >= 2 saturated or aromatic heteroatom-containing ring size 4 0.047 745 SUB392 N(~C)(~C)(~C) 0.046 22 SUB362 C(~Cl)(~H) 0.046 9 SUB826 OC1C(S)CCCC1 0.045 176 SUB24 >= 1 F 0.045 162 SUB613 N-C-O-C-C 0.044 49 SUB514 S:C:C-[#1] 0.044 272 SUB799 CC1CC(O)CCC1 0.044 85 SUB153 >= 2 saturated or aromatic nitrogen-containing ring size 5 0.043 426 SUB692 O-C-C-C-C-C-N 0.043 21 SUB480 S-C-S-C 0.043 336 SUB520 N=C-N-C 0.043 1331 SUB391 N(~C)(~C) 0.042 384 SUB673 O=C-C=C-[#1] 0.041 1209 SUB609 C-C-C-C:C 0.041 5 SUB562 Cl-C-C=O 0.041 1209 SUB596 C:C-C-C-C 0.04 1219 SUB571 C:C-C-C 0.039 169 SUB154 >= 2 saturated or aromatic heteroatom-containing ring size 5 0.039 21 SUB344 C(~C)(~Cl)(~H) 0.039 527 SUB572 [#1]-C-O-[#1] 0.039 175 SUB288 C-F 0.038 474 SUB146 >= 1 saturated or aromatic nitrogen-containing ring size 5 0.037 612 SUB656 O-C-C-C:C 0.037 795 SUB144 >= 1 any ring size 5 0.037 49 SUB472 S:C:C:C 0.037 1214 SUB371 C(~H)(:C) 0.036 359 SUB488 N-C=N-C 0.036 1331 SUB600 [#1]-C-C=C-[#1] 0.036 1109 SUB681 O-C-C-C-C-C 0.036 525 SUB660 O-C-C-N-C 0.036 1 SUB297 C-Se 0.036 1 SUB67 >= 1 Se 0.036 157 SUB145 >= 1 saturated or aromatic carbon-only ring size 5 0.036 52 SUB802 CC1CC(Cl)CCC1 0.035 190 SUB460 S(=O)(=O) 0.035 693 SUB381 C(~O)(~O) 0.035 31 SUB160 >= 3 saturated or aromatic nitrogen-containing ring size 5 0.034 127 SUB564 O-C-O-C 0.034 34 SUB793 NC1CCC(Cl)CC1 0.034 127 SUB662 O-C-O-C-C 0.034 34 SUB730 Nc1ccc(Cl)cc1 0.033 249 SUB715 Cc1ccc(O)cc1 0.033 747 SUB699 O-C-C-C-C-C-C-C 0.032 142 SUB398 N(~C)(:C)(:C) 0.032 195 SUB459 S(-O)(=O) 0.031 621 SUB147 >= 1 saturated or aromatic heteroatom-containing ring size 5 0.031 79 SUB576 O-C-C:C-O 0.031 120 SUB501 C-S-C:C 0.03 959 SUB367 C(~H)(~O) 0.03 1206 SUB635 C-C-C:C-C 0.03 50 SUB39 >= 2 Cl 0.03 15 SUB835 NC1C(Cl)CCCC1 0.03 15 SUB772 Nc1c(Cl)cccc1 0.03 1206 SUB669 C-C:C-C-C # positive weight on protein domain 0.313 1 PF01607 Chitin binding Peritrophin-A domain 0.313 1 PF00704 Glycosyl hydrolases family 18 0.241 4 PF03098 Animal haem peroxidase 0.228 1 PF02159 Oestrogen receptor 0.154 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.139 3 PF01401 Angiotensin-converting enzyme 0.114 5 PF00571 CBS domain 0.112 2 PF00191 Annexin 0.112 2 PF08674 Acetylcholinesterase tetramerisation domain 0.107 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.1 1 PF02155 Glucocorticoid receptor 0.097 3 PF00135 Carboxylesterase 0.094 4 PF00194 Eukaryotic-type carbonic anhydrase 0.093 2 PF01126 Heme oxygenase 0.084 3 PF00156 Phosphoribosyl transferase domain 0.078 1 PF01735 Lysophospholipase catalytic domain 0.075 4 PF00962 Adenosine/AMP deaminase 0.074 6 PF08763 Voltage gated calcium channel IQ domain 0.074 1 PF12497 Estrogen receptor beta 0.072 9 PF00209 Sodium:neurotransmitter symporter family 0.07 1 PF01208 Uroporphyrinogen decarboxylase (URO-D), 0.064 1 PF01268 Formate--tetrahydrofolate ligase 0.062 1 PF09396 Thrombin light chain 0.061 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.061 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.06 3 PF00002 7 transmembrane receptor (Secretin family), 0.06 3 PF02793 Hormone receptor domain 0.058 1 PF08983 Domain of unknown function (DUF1856), 0.058 5 PF00625 Guanylate kinase 0.055 2 PF02743 Cache domain 0.055 2 PF08399 VWA N-terminal 0.055 2 PF08473 Neuronal voltage-dependent calcium channel alpha 2acd 0.053 1 PF00958 GMP synthase C terminal domain 0.051 1 PF10397 Adenylosuccinate lyase C-terminus 0.05 1 PF01596 O-methyltransferase 0.05 2 PF01048 Phosphorylase superfamily 0.047 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.047 8 PF00079 Serpin (serine protease inhibitor), 0.046 2 PF03522 K-Cl Co-transporter type 1 (KCC1), 0.046 1 PF03957 Jun-like transcription factor 0.045 1 PF07966 A1 Propeptide 0.043 1 PF07970 Endoplasmic reticulum vesicle transporter 0.043 1 PF00134 Cyclin, N-terminal domain 0.043 1 PF12126 Protein of unknown function (DUF3583), 0.043 1 PF02984 Cyclin, C-terminal domain 0.042 20 PF00067 Cytochrome P450 0.041 2 PF04679 ATP dependent DNA ligase C terminal region 0.041 2 PF01068 ATP dependent DNA ligase domain 0.041 2 PF00026 Eukaryotic aspartyl protease 0.039 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.039 4 PF00579 tRNA synthetases class I (W and Y), 0.039 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.038 4 PF00351 Biopterin-dependent aromatic amino acid hydroxylase 0.037 3 PF01433 Peptidase family M1 0.036 9 PF00497 Bacterial extracellular solute-binding proteins, family 3 0.036 1 PF01431 Peptidase family M13 0.036 1 PF05649 Peptidase family M13 0.035 7 PF02866 lactate/malate dehydrogenase, alpha/beta C-terminal domain 0.035 7 PF00056 lactate/malate dehydrogenase, NAD binding domain 0.034 1 PF03404 Mo-co oxidoreductase dimerisation domain 0.034 6 PF00248 Aldo/keto reductase family 0.034 8 PF00464 Serine hydroxymethyltransferase 0.034 1 PF00174 Oxidoreductase molybdopterin binding domain 0.033 2 PF08669 Glycine cleavage T-protein C-terminal barrel domain 0.033 2 PF00206 Lyase 0.033 2 PF01571 Aminomethyltransferase folate-binding domain 0.032 16 PF00171 Aldehyde dehydrogenase family 0.032 3 PF00310 Glutamine amidotransferases class-II 0.031 18 PF00060 Ligand-gated ion channel 0.031 9 PF00084 Sushi domain (SCR repeat), 0.03 1 PF03073 TspO/MBR family 0.029 4 PF00551 Formyl transferase 0.029 3 PF01842 ACT domain 0.028 2 PF00989 PAS fold 0.028 3 PF00117 Glutamine amidotransferase class-I 0.028 1 PF08377 MAP2/Tau projection domain 0.028 1 PF00418 Tau and MAP protein, tubulin-binding repeat 0.028 3 PF00027 Cyclic nucleotide-binding domain 0.027 3 PF00459 Inositol monophosphatase family 0.027 2 PF07884 Vitamin K epoxide reductase family 0.027 6 PF00092 von Willebrand factor type A domain 0.026 1 PF00317 Ribonucleotide reductase, all-alpha domain 0.026 1 PF03477 ATP cone domain 0.026 1 PF02867 Ribonucleotide reductase, barrel domain 0.025 1 PF12549 Tyrosine hydroxylase N terminal 0.024 2 PF02844 Phosphoribosylglycinamide synthetase, N domain 0.024 3 PF00057 Low-density lipoprotein receptor domain class A 0.024 2 PF00024 PAN domain 0.024 6 PF00059 Lectin C-type domain 0.024 2 PF01071 Phosphoribosylglycinamide synthetase, ATP-grasp (A), domain 0.024 2 PF02843 Phosphoribosylglycinamide synthetase, C domain 0.023 1 PF07703 Alpha-2-macroglobulin family N-terminal region 0.023 3 PF00390 Malic enzyme, N-terminal domain 0.023 3 PF00058 Low-density lipoprotein receptor repeat class B 0.023 1 PF09127 Leukotriene A4 hydrolase, C-terminal 0.023 3 PF03949 Malic enzyme, NAD binding domain 0.023 1 PF00489 Interleukin-6/G-CSF/MGF family 0.023 1 PF07678 A-macroglobulin complement component 0.023 1 PF01835 MG2 domain 0.023 1 PF07677 A-macroglobulin receptor # high scoring drugs 19.038 1 5287673 (3aR,4R,5R,6R,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 18.955 1 5287668 (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methyleneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 7.337 1 16132441 irudin 6.838 1 16129616 calcin 6.411 11 518740 2,4,5-trioxa-1,3-diarsabicyclo[1.1.1]pentane 6.067 1 16133850 IPARATIDE 6.033 1 16129617 racosactide 6.032 1 16129704 alirudin 6.027 2 36523 N-[2-[[2-[[2-[[2-[[2-[[1-[[1-[2-[(2-amino-2-oxo-ethyl)carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 6.027 1 3911 N-[2-[[2-[[2-[[2-[[1-[[1-[[1-[2-(ethylcarbamoyl)pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 5.651 1 57166 3-[7-[1-[1-[8,12-bis(2-carboxyethyl)-17-(1-hydroxyethyl)-3,7,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-12-(1-hydroxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid 5.315 12 2265 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine 5.281 1 4849 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid 5.275 1 449123 adin 5.265 1 16130199 uvirtide 5.064 13 5288537 3-[18-(2-carboxyethyl)-8-ethyl-3,12,13,17-tetramethyl-7-vinyl-21,22-dihydroporphyrin-2-yl]propanoic acid 5.026 1 5287475 3-(3,8,13-trimethyl-20-phenyl-7,12-divinyl-23,24-dihydroporphyrin-2-yl)propanoic acid 5.0 2 443958 inonide 4.905 1 114935 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid 4.905 1 68271 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid 4.82 1 444451 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate 4.754 2 441290 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-(1-allylpyrrolidin-1-ium-1-yl)-3-hydroxy-10,13-dimethyl-2-morpholino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate 4.717 6 24083 magnesium sulfate 4.711 5 2471 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid 4.522 4 16130295 sylol 4.36 2 5360373 3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl]amino]propyl-dimethyl-sulfonium 4.339 4 5289419 (3Z)-3-(1H-imidazol-5-ylmethylene)-5-methoxy-indolin-2-one 4.324 1 888 magnesium(2+) 4.274 1 5362417 4-[[1-[(2S)-3-indan-5-yloxy-2-(2-methoxyethoxymethyl)-3-oxo-propyl]cyclopentanecarbonyl]amino]cyclohexanecarboxylic acid 4.271 2 449209 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 4.253 1 5282380 isopropyl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenyl-pentyl]cyclopentyl]hept-5-enoate 4.227 1 449207 (2S,3R)-2-[4-[2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 4.227 2 449205 (2S,3R)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 4.193 4 18140 (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N,N-bis(2-chloroethyl)carbamate 4.122 2 71364 (2S)-2-[[(3aS,7aS)-1-[2-[(2S)-2-[[(2S)-2-[[2-[[(4R)-1-[1-[2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(2-thienyl)propanoyl]amino]-3-hydroxy-propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-guanidino-pentanoic acid 4.091 2 16129618 Unknown 4.076 1 4369172 2-(3-hydroxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 4.053 1 5756 (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol 3.903 1 5289289 (3R)-3-(prop-2-ynylamino)indan-5-ol 3.843 1 5282226 isopropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate 3.818 1 446202 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate 3.762 1 1514 2-(3-methoxyphenyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 3.706 2 5035 [6-hydroxy-2-(4-hydroxyphenyl)benzothiophen-3-yl]-[4-[2-(1-piperidyl)ethoxy]phenyl]methanone 3.704 1 446201 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate 3.7 1 448577 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 3.67 1 4369171 2-(3-methoxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 3.577 1 1604 2-(3-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 3.558 1 50192 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetoxy-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate 3.522 2 9642 ocinonide 3.517 3 5311027 (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenyl-pent-1-enyl]cyclopentyl]-N-ethyl-hept-5-enamide 3.503 1 298 2,2-dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide 3.496 2 439542 (4R)-4-[[(2S)-2-[[2-[(1S)-1-amino-2-methyl-butyl]-4,5-dihydrothiazole-5-carbonyl]amino]-4-methyl-pentanoyl]amino]-5-[[(1S)-1-[[(1S,4R,7S,10R,13S,16R,19S)-19-(2-amino-2-oxo-ethyl)-4-(3-aminopropyl)-10-benzyl-16-(carboxymethyl)-13-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-7-sec-butyl-3,6,9,12,15,18,21-heptazacyclopentacos-1-yl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoic acid 3.462 1 54766 [3-[2-(tert-butylamino)-1-hydroxy-ethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate 3.452 2 6215 andone 3.432 3 82153 nisolide 3.427 1 34698 (5R,5aR,8aR,9S)-9-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(2-thienyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-6-one 3.423 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 3.422 1 27350 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetoxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate dibromide 3.416 2 53001 4-(2-imidazol-1-ylethoxy)benzoic acid 3.391 1 5462516 (1R,2R,4R,6S,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[4-[4-(3-pyridyl)imidazol-1-yl]butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone 3.359 1 63006 esonide 3.353 1 445383 5-chloro-N-[2-[2-[2-[(5-chloro-1H-indole-2-carbonyl)amino]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide 3.32 1 444612 (4R)-4-hydroxy-2-(4-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 3.277 1 60594 3-amino-N-[(1S)-2-[[(1S)-2-[[(1S,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-hexyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-1-[(4-methoxyphenyl)methyl]-2-oxo-ethyl]-3-methyl-butanamide 3.261 1 448014 1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea 3.243 1 444033 lesonide 3.206 3 3033 2-[2-(2,6-dichloroanilino)phenyl]acetic acid 3.199 2 15209 randrenolide 3.17 1 4369101 (4S)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 3.17 1 3013848 (4R)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 3.135 1 5311066 dnacinolone 3.121 1 5288532 3-[(1Z,4Z,8E,9Z,13E,14Z)-18-(2-carboxyethyl)-8,13-di(ethylidene)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid 3.106 1 3343 5-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]ethyl]benzene-1,3-diol 3.084 1 4369103 (4R)-4-hydroxy-1,1-dioxo-2-(2-thienylmethyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 3.075 1 4316 N2-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide 3.069 1 6852220 (2R)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3R)-tetrahydrofuran-3-yl]oxy-phenyl]acetic acid 3.056 2 5362129 (2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid 3.046 3 5280427 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid 3.0 4 129211 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide 2.999 5 28486 lithium(1+) 2.972 1 4456 [3-(dimethylcarbamoyloxy)phenyl]-trimethyl-ammonium 2.97 1 6323236 3-[2-[(E)-[(5Z)-3-(2-carboxyethyl)-4-methyl-5-[(3-methyl-5-oxo-4-vinyl-pyrrol-2-yl)methylene]pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid 2.96 1 4470566 1ft4 2.896 2 5484727 (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid 2.892 4 6443959 phenacyl (5Z)-5-[5-hydroxy-4-[(E)-3-hydroxy-4-methyl-oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate 2.869 2 4189 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole 2.848 1 4499 O3-isobutyl O5-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 2.848 0 6323397 3-[5-[(Z)-[(5Z)-4-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-pyrrol-2-yl)methylene]-3-methyl-pyrrol-2-ylidene]methyl]-2-[(E)-(3-ethyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid 2.825 1 26175 1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-amine 2.814 1 4485 dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 2.772 2 5965 trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylammonio)phenoxy]carbonyl-amino]decyl]carbamoyl]oxyphenyl]ammonium dibromide 2.755 5 445154 5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol 2.74 3 60606 methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate 2.735 1 16129620 morelina 2.732 1 47576 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone 2.721 1 5289295 (1R)-N-methyl-N-prop-2-ynyl-indan-1-amine 2.702 2 77991 [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methyl-carbamate 2.702 1 14584 N-ethyl-3-phenyl-norbornan-2-amine 2.7 1 5494429 (1R,4S,9R,12S,13S,16S,19S)-4-ethyl-16-isopropyl-13-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-heptyl]-5,12,19-trimethyl-3,6,11,15,18-pentaoxo-2,5,10,14,17-pentazacyclononadecane-1,9-dicarboxylic acid 2.65 1 444499 7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one # high scoring proteins 23.836 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) 7.078 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 5.751 6 C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (C1-THF synthase) [Includes: Methylenetetrahydrofolate dehydrogenase (EC 1.5.1.5), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9), Formyltetrahydrofolate synthetase (EC 6.3.4.3)] 5.173 17 ACES_HUMAN Acetylcholinesterase (AChE) (EC 3.1.1.7) 5.173 14 CHLE_HUMAN Cholinesterase (EC 3.1.1.8) (Acylcholine acylhydrolase) (Choline esterase II) (Butyrylcholine esterase) (Pseudocholinesterase) 4.918 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 4.918 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 4.864 1 Q9NY47_HUMAN nil 4.864 6 CAC2D_HUMAN nil 4.773 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 4.618 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 4.618 35 PGH1_HUMAN Prostaglandin G/H synthase 1 (EC 1.14.99.1) (Cyclooxygenase-1) (COX-1) (Prostaglandin-endoperoxide synthase 1) (Prostaglandin H2 synthase 1) (PGH synthase 1) (PGHS-1) (PHS 1) 4.618 42 PGH2_HUMAN Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (Prostaglandin-endoperoxide synthase 2) (Prostaglandin H2 synthase 2) (PGH synthase 2) (PGHS-2) (PHS II) 4.102 8 CCG1_HUMAN Voltage-dependent calcium channel gamma-1 subunit (Dihydropyridine-sensitive L-type, skeletal muscle calcium channel subunit gamma) 3.511 1 A2MG_HUMAN Alpha-2-macroglobulin (Alpha-2-M) (C3 and PZP-like alpha-2-macroglobulin domain-containing protein 5) 3.442 3 PUR2_HUMAN Trifunctional purine biosynthetic protein adenosine-3 [Includes: Phosphoribosylamine--glycine ligase (EC 6.3.4.13) (Glycinamide ribonucleotide synthetase) (GARS) (Phosphoribosylglycinamide synthetase), Phosphoribosylformylglycinamidine cyclo-ligase (EC 6.3.3.1) (Phosphoribosyl-aminoimidazole synthetase) (AIR synthase) (AIRS), Phosphoribosylglycinamide formyltransferase (EC 2.1.2.2) (5'-phosphoribosylglycinamide transformylase) (GAR transformylase) (GART)] 3.442 1 O14659_HUMAN nil 3.303 2 MTDC_HUMAN Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial [Includes: NAD-dependent methylenetetrahydrofolate dehydrogenase (EC 1.5.1.15), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9)] 3.289 1 CCND1_HUMAN G1/S-specific cyclin-D1 (PRAD1 oncogene) (B-cell lymphoma 1 protein) (BCL-1) (BCL-1 oncogene) 3.089 9 ACET_HUMAN nil 3.089 1 ACE2_HUMAN Angiotensin-converting enzyme 2 (EC 3.4.17.-) (ACE-related carboxypeptidase) (Angiotensin-converting enzyme homolog) (ACEH) (Metalloprotease MPROT15) [Cleaved into: Processed angiotensin-converting enzyme 2] 3.089 16 ACE_HUMAN Angiotensin-converting enzyme (ACE) (EC 3.4.15.1) (EC 3.2.1.-) (Dipeptidyl carboxypeptidase I) (Kininase II) (CD antigen CD143) [Cleaved into: Angiotensin-converting enzyme, soluble form] 3.04 1 ANXA3_HUMAN Annexin A3 (Annexin-3) (Annexin III) (Lipocortin III) (Placental anticoagulant protein III) (PAP-III) (35-alpha calcimedin) (Inositol 1,2-cyclic phosphate 2-phosphohydrolase) 3.04 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 2.984 4 RIR1_HUMAN Ribonucleoside-diphosphate reductase large subunit (EC 1.17.4.1) (Ribonucleoside-diphosphate reductase subunit M1) (Ribonucleotide reductase large subunit) 2.974 2 GMPR2_HUMAN GMP reductase 2 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 2) (Guanosine monophosphate reductase 2) 2.974 3 GMPR1_HUMAN GMP reductase 1 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 1) (Guanosine monophosphate reductase 1) 2.92 1 SUOX_HUMAN Sulfite oxidase, mitochondrial (EC 1.8.3.1) 2.89 8 PA24A_HUMAN Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase), Lysophospholipase (EC 3.1.1.5)] 2.858 2 PUR8_HUMAN Adenylosuccinate lyase (ASL) (EC 4.3.2.2) (Adenylosuccinase) (ASase) 2.84 3 RENI_HUMAN Renin (EC 3.4.23.15) (Angiotensinogenase) 2.806 6 NEP_HUMAN Neprilysin (EC 3.4.24.11) (Neutral endopeptidase 24.11) (Neutral endopeptidase) (NEP) (Enkephalinase) (Atriopeptidase) (Common acute lymphocytic leukemia antigen) (CALLA) (CD antigen CD10) 2.698 3 DCUP_HUMAN Uroporphyrinogen decarboxylase (URO-D) (UPD) (EC 4.1.1.37) 2.682 4 GUAA_HUMAN GMP synthase [glutamine-hydrolyzing] (EC 6.3.5.2) (Glutamine amidotransferase) (GMP synthetase) 2.671 1 GHRHR_HUMAN Growth hormone-releasing hormone receptor (GHRH receptor) (Growth hormone-releasing factor receptor) (GRF receptor) (GRFR) 2.671 1 PTHR1_HUMAN nil 2.671 1 CALCR_HUMAN Calcitonin receptor (CT-R) 2.585 4 PUR1_HUMAN Amidophosphoribosyltransferase (ATase) (EC 2.4.2.14) (Glutamine phosphoribosylpyrophosphate amidotransferase) (GPAT) 2.529 1 HMOX2_HUMAN Heme oxygenase 2 (HO-2) (EC 1.14.99.3) 2.529 6 HMOX1_HUMAN Heme oxygenase 1 (HO-1) (EC 1.14.99.3) 2.434 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 2.389 3 JUN_HUMAN Transcription factor AP-1 (Activator protein 1) (AP1) (Proto-oncogene c-Jun) (V-jun avian sarcoma virus 17 oncogene homolog) (p39) 2.228 6 CBS_HUMAN Cystathionine beta-synthase (EC 4.2.1.22) (Serine sulfhydrase) (Beta-thionase) 2.226 1 DNL1_HUMAN nil 2.222 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 2.16 3 EST1_HUMAN Liver carboxylesterase 1 (EC 3.1.1.1) (Acyl-coenzyme A:cholesterol acyltransferase) (ACAT) (Monocyte/macrophage serine esterase) (HMSE) (Serine esterase 1) (Brain carboxylesterase hBr1) (Triacylglycerol hydrolase) (TGH) (Egasyn) (Retinyl ester hydrolase) (REH) (Cocaine carboxylesterase) 2.15 1 DNL3_HUMAN nil 2.138 1 MAP2_HUMAN Microtubule-associated protein 2 (MAP-2) 2.102 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 2.026 1 CLCKA_HUMAN Chloride channel protein ClC-Ka (Chloride channel Ka) (ClC-K1) 2.026 1 CLCN2_HUMAN Chloride channel protein 2 (ClC-2) 1.996 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 1.946 3 COMT_HUMAN Catechol O-methyltransferase (EC 2.1.1.6) 1.885 1 GEPH_HUMAN Gephyrin [Includes: Molybdopterin adenylyltransferase (MPT adenylyltransferase) (EC 2.7.7.n5) (Domain G), Molybdopterin molybdenumtransferase (MPT Mo-transferase) (EC 2.-.-.-) (Domain E)] 1.877 3 HPRT_HUMAN Hypoxanthine-guanine phosphoribosyltransferase (HGPRTase) (HGPRT) (EC 2.4.2.8) 1.877 2 APT_HUMAN Adenine phosphoribosyltransferase (APRT) (EC 2.4.2.7) 1.83 1 CSKP_HUMAN Peripheral plasma membrane protein CASK (hCASK) (EC 2.7.11.1) (Calcium/calmodulin-dependent serine protein kinase) (Protein lin-2 homolog) 1.82 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 1.82 2 CAH12_HUMAN Carbonic anhydrase 12 (EC 4.2.1.1) (Carbonic anhydrase XII) (CA-XII) (Carbonate dehydratase XII) (Tumor antigen HOM-RCC-3.1.3) 1.82 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 1.82 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 1.816 1 Q96IG6_HUMAN Aminomethyltransferase (EC 2.1.2.10) (Fragment) 1.816 3 GCST_HUMAN Aminomethyltransferase, mitochondrial (EC 2.1.2.10) (Glycine cleavage system T protein) (GCVT) 1.709 3 LKHA4_HUMAN Leukotriene A-4 hydrolase (LTA-4 hydrolase) (EC 3.3.2.6) (Leukotriene A(4) hydrolase) 1.701 4 TY3H_HUMAN Tyrosine 3-monooxygenase (EC 1.14.16.2) (Tyrosine 3-hydroxylase) (TH) 1.691 3 NNTM_HUMAN NAD(P) transhydrogenase, mitochondrial (EC 1.6.1.2) (Nicotinamide nucleotide transhydrogenase) (Pyridine nucleotide transhydrogenase) 1.666 1 ERGI2_HUMAN Endoplasmic reticulum-Golgi intermediate compartment protein 2 1.645 3 FTCD_HUMAN Formimidoyltransferase-cyclodeaminase (Formiminotransferase-cyclodeaminase) (FTCD) (LCHC1) [Includes: Glutamate formimidoyltransferase (EC 2.1.2.5) (Glutamate formiminotransferase) (Glutamate formyltransferase), Formimidoyltetrahydrofolate cyclodeaminase (EC 4.3.1.4) (Formiminotetrahydrofolate cyclodeaminase)] 1.612 2 SYYC_HUMAN Tyrosyl-tRNA synthetase, cytoplasmic (EC 6.1.1.1) (Tyrosyl--tRNA ligase) (TyrRS) 1.483 1 KCNH6_HUMAN Potassium voltage-gated channel subfamily H member 6 (Voltage-gated potassium channel subunit Kv11.2) (Ether-a-go-go-related gene potassium channel 2) (Ether-a-go-go-related protein 2) (Eag-related protein 2) (ERG-2) (hERG-2) (hERG2) 1.483 15 KCNH2_HUMAN Potassium voltage-gated channel subfamily H member 2 (Voltage-gated potassium channel subunit Kv11.1) (Ether-a-go-go-related gene potassium channel 1) (Ether-a-go-go-related protein 1) (Eag-related protein 1) (ERG-1) (hERG-1) (hERG1) (H-ERG) (Eag homolog) 1.477 4 ADA_HUMAN Adenosine deaminase (EC 3.5.4.4) (Adenosine aminohydrolase) 1.477 2 AMPD2_HUMAN AMP deaminase 2 (EC 3.5.4.6) (AMP deaminase isoform L) 1.477 2 AMPD3_HUMAN AMP deaminase 3 (EC 3.5.4.6) (AMP deaminase isoform E) (Erythrocyte AMP deaminase) 1.477 3 AMPD1_HUMAN AMP deaminase 1 (EC 3.5.4.6) (Myoadenylate deaminase) (AMP deaminase isoform M) 1.452 2 AASS_HUMAN Alpha-aminoadipic semialdehyde synthase, mitochondrial (LKR/SDH) [Includes: Lysine ketoglutarate reductase (LKR) (LOR) (EC 1.5.1.8), Saccharopine dehydrogenase (SDH) (EC 1.5.1.9)] 1.399 2 DHB4_HUMAN Peroxisomal multifunctional enzyme type 2 (MFE-2) (D-bifunctional protein) (DBP) (17-beta-hydroxysteroid dehydrogenase 4) (17-beta-HSD 4) [Includes: 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35), 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholest-24-enoyl-CoA hydratase (EC 4.2.1.107)] 1.398 3 TPH1_HUMAN Tryptophan 5-hydroxylase 1 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 1) 1.398 5 MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (EC 2.4.2.28) (5'-methylthioadenosine phosphorylase) (MTA phosphorylase) (MTAPase) 1.398 1 TPH2_HUMAN Tryptophan 5-hydroxylase 2 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 2) (Neuronal tryptophan hydroxylase) 1.398 12 PNPH_HUMAN Purine nucleoside phosphorylase (PNP) (EC 2.4.2.1) (Inosine phosphorylase) 1.398 11 PH4H_HUMAN Phenylalanine-4-hydroxylase (PAH) (EC 1.14.16.1) (Phe-4-monooxygenase) 1.333 3 MPIP2_HUMAN M-phase inducer phosphatase 2 (EC 3.1.3.48) (Dual specificity phosphatase Cdc25B) 1.323 4 NMDZ1_HUMAN Glutamate [NMDA] receptor subunit zeta-1 (N-methyl-D-aspartate receptor subunit NR1) (NMD-R1) 1.309 1 Q96S41_HUMAN nil 1.291 2 DPOLA_HUMAN DNA polymerase alpha catalytic subunit (EC 2.7.7.7) (DNA polymerase alpha catalytic subunit p180) 1.264 1 CAC1F_HUMAN Voltage-dependent L-type calcium channel subunit alpha-1F (Voltage-gated calcium channel subunit alpha Cav1.4) 1.264 6 CAC1C_HUMAN Voltage-dependent L-type calcium channel subunit alpha-1C (Voltage-gated calcium channel subunit alpha Cav1.2) (Calcium channel, L type, alpha-1 polypeptide, isoform 1, cardiac muscle) 1.264 1 CAC1D_HUMAN Voltage-dependent L-type calcium channel subunit alpha-1D (Voltage-gated calcium channel subunit alpha Cav1.3) (Calcium channel, L type, alpha-1 polypeptide, isoform 2) 1.264 5 CAC1A_HUMAN Voltage-dependent P/Q-type calcium channel subunit alpha-1A (Voltage-gated calcium channel subunit alpha Cav2.1) (Calcium channel, L type, alpha-1 polypeptide isoform 4) (Brain calcium channel I) (BI) 1.264 2 CAC1B_HUMAN Voltage-dependent N-type calcium channel subunit alpha-1B (Voltage-gated calcium channel subunit alpha Cav2.2) (Calcium channel, L type, alpha-1 polypeptide isoform 5) (Brain calcium channel III) (BIII) 1.264 2 CAC1S_HUMAN Voltage-dependent L-type calcium channel subunit alpha-1S (Voltage-gated calcium channel subunit alpha Cav1.1) (Calcium channel, L type, alpha-1 polypeptide, isoform 3, skeletal muscle) 1.237 1 FTHFD_HUMAN 10-formyltetrahydrofolate dehydrogenase (10-FTHFDH) (EC 1.5.1.6) (Aldehyde dehydrogenase family 1 member L1) 1.231 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 1.227 3 LDLR_HUMAN Low-density lipoprotein receptor (LDL receptor) 1.227 1 LRP2_HUMAN Low-density lipoprotein receptor-related protein 2 (LRP-2) (Megalin) (Glycoprotein 330) (gp330) 1.225 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 1.225 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 1.199 19 BZRP_HUMAN nil 1.163 6 NMDE2_HUMAN Glutamate [NMDA] receptor subunit epsilon-2 (N-methyl D-aspartate receptor subtype 2B) (NMDAR2B) (NR2B) (N-methyl-D-aspartate receptor subunit 3) (hNR3) (NR3) #### component 32: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.193 3 SUB305 N-P 0.125 1 SUB42 >= 1 K 0.12 96 SUB396 N(~C)(~O) 0.116 2 SUB848 OC1CC(N)CC1 0.113 524 SUB376 C(~N)(~N) 0.111 106 SUB302 N-O 0.1 81 SUB515 O-N-C-C 0.09 15 SUB835 NC1C(Cl)CCCC1 0.09 15 SUB772 Nc1c(Cl)cccc1 0.088 162 SUB613 N-C-O-C-C 0.087 29 SUB610 Cl-C-C-N-C 0.086 80 SUB688 O=C-C-C-C=O 0.086 3 SUB33 >= 4 P 0.085 17 SUB133 >= 1 saturated or aromatic heteroatom-containing ring size 4 0.085 1727 SUB2 >= 8 H 0.084 253 SUB433 C(-C)(-C)(=O) 0.084 30 SUB474 S-C:N:C 0.082 6 SUB479 S-C=N-[#1] 0.081 13 SUB843 CC1CC(N)CC1 0.079 14 SUB707 O=C-C-C-C-C(=O)-C 0.078 95 SUB648 O=C-N-C-N 0.078 13 SUB630 S-C:C:C-N 0.077 23 SUB130 >= 1 any ring size 4 0.077 1033 SUB342 C(~C)(~C)(~O) 0.076 5 SUB869 OC1C(N)CCC1 0.076 8 SUB786 OC1CCC(Cl)CC1 0.076 8 SUB723 Oc1ccc(Cl)cc1 0.076 440 SUB561 N-C-N-C 0.075 122 SUB408 O(~C)(~P) 0.074 38 SUB476 S-C=N-C 0.073 1793 SUB11 >= 4 C 0.072 51 SUB18 >= 8 N 0.068 212 SUB582 O=C-C-C-O 0.068 212 SUB643 O-C-C-C=O 0.068 426 SUB655 N-C-N-C-C 0.067 1819 SUB345 C(~C)(~H) 0.066 449 SUB639 O-C-C-C-N 0.065 79 SUB489 N-C=N-[#1] 0.062 384 SUB673 O=C-C=C-[#1] 0.062 13 SUB132 >= 1 saturated or aromatic nitrogen-containing ring size 4 0.062 9 SUB846 OC1CC(O)CC1 0.061 20 SUB764 Oc1c(N)cccc1 0.061 1836 SUB285 C-C 0.061 25 SUB737 Cc1cc(S)ccc1 0.06 1219 SUB375 C(~H)(~H)(~H) 0.056 358 SUB637 C-N-C-N-C 0.055 117 SUB714 Cc1ccc(C)cc1 0.055 31 SUB160 >= 3 saturated or aromatic nitrogen-containing ring size 5 0.055 27 SUB800 CC1CC(S)CCC1 0.054 24 SUB475 S:C:C:N 0.053 1834 SUB1 >= 4 H 0.053 243 SUB759 Cc1c(N)cccc1 0.052 87 SUB651 O=C-N-C=O 0.052 404 SUB451 C(-N)(=N) 0.052 1070 SUB394 N(~C)(~H) 0.051 84 SUB253 >= 1 unsaturated non-aromatic carbon-only ring size 10 0.051 110 SUB738 Cc1cc(N)ccc1 0.051 563 SUB646 O=C-N-C-C 0.05 830 SUB644 [#1]-C-C-N-[#1] 0.05 527 SUB572 [#1]-C-O-[#1] 0.05 730 SUB693 O=C-C-C-C-C-C 0.05 67 SUB626 O=C-C:C-O 0.05 1843 SUB10 >= 2 C 0.049 27 SUB519 O=C-N-N 0.048 43 SUB544 O-C:C-N 0.048 9 SUB747 Sc1cc(N)ccc1 0.047 12 SUB867 OC1C(O)CCC1 0.047 1787 SUB333 C(~C)(~C) 0.047 39 SUB827 OC1C(N)CCCC1 0.046 10 SUB810 SC1CC(N)CCC1 0.045 7 SUB482 O-S-C:C 0.044 150 SUB315 O-P 0.044 14 SUB784 OC1CCC(S)CC1 0.044 149 SUB426 P=O 0.044 150 SUB412 P(~O)(~O) 0.044 1266 SUB346 C(~C)(~H)(~N) 0.044 14 SUB721 Oc1ccc(S)cc1 0.044 149 SUB457 P(-O)(=O) 0.044 486 SUB336 C(~C)(~C)(~C)(~H) 0.043 151 SUB31 >= 1 P 0.043 566 SUB193 >= 3 any ring size 6 0.043 1837 SUB284 C-H 0.043 176 SUB24 >= 1 F 0.043 765 SUB393 N(~C)(~C)(~H) 0.042 5 SUB235 >= 2 any ring size 8 0.042 688 SUB187 >= 2 saturated or aromatic carbon-only ring size 6 0.041 53 SUB722 Oc1ccc(N)cc1 0.041 418 SUB17 >= 4 N 0.041 465 SUB382 C(~O)(:C) 0.041 803 SUB258 >= 2 aromatic rings 0.041 61 SUB785 OC1CCC(N)CC1 0.041 175 SUB288 C-F 0.041 36 SUB814 NC1CC(Cl)CCC1 0.041 36 SUB751 Nc1cc(Cl)ccc1 0.041 10 SUB36 >= 4 S 0.04 419 SUB594 N-C-C-C-N 0.04 57 SUB589 O=C-C-C=O 0.04 125 SUB261 >= 3 hetero-aromatic rings 0.04 745 SUB392 N(~C)(~C)(~C) 0.04 463 SUB542 O-C:C-C # positive weight on protein domain 0.209 1 PF02223 Thymidylate kinase 0.152 3 PF08403 Amino acid permease N-terminal 0.149 1 PF09396 Thrombin light chain 0.139 1 PF01607 Chitin binding Peritrophin-A domain 0.139 1 PF00704 Glycosyl hydrolases family 18 0.128 13 PF00005 ABC transporter 0.127 10 PF00664 ABC transporter transmembrane region 0.121 6 PF00051 Kringle domain 0.114 14 PF00324 Amino acid permease 0.11 1 PF06464 DMAP1-binding Domain 0.11 1 PF02008 CXXC zinc finger domain 0.11 1 PF01426 BAH domain 0.109 18 PF00017 SH2 domain 0.107 11 PF00018 SH3 domain 0.099 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.099 7 PF01471 Putative peptidoglycan binding domain 0.099 7 PF00045 Hemopexin 0.098 3 PF01593 Flavin containing amine oxidoreductase 0.097 43 PF00069 Protein kinase domain 0.097 1 PF00303 Thymidylate synthase 0.095 1 PF00576 HIUase/Transthyretin family 0.094 8 PF00413 Matrixin 0.088 27 PF00089 Trypsin 0.087 1 PF03770 Inositol polyphosphate kinase 0.087 4 PF03098 Animal haem peroxidase 0.085 2 PF00305 Lipoxygenase 0.079 1 PF02166 Androgen receptor 0.078 1 PF01404 Ephrin receptor ligand binding domain 0.078 1 PF00536 SAM domain (Sterile alpha motif), 0.075 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.074 4 PF01477 PLAT/LH2 domain 0.07 9 PF00209 Sodium:neurotransmitter symporter family 0.069 2 PF00145 C-5 cytosine-specific DNA methylase 0.069 2 PF08919 F-actin binding 0.063 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.063 1 PF02180 Bcl-2 homology region 4 0.059 2 PF00040 Fibronectin type II domain 0.059 7 PF01007 Inward rectifier potassium channel 0.058 2 PF07884 Vitamin K epoxide reductase family 0.058 3 PF02898 Nitric oxide synthase, oxygenase domain 0.055 2 PF03360 Glycosyltransferase family 43 0.054 2 PF08674 Acetylcholinesterase tetramerisation domain 0.053 2 PF00854 POT family 0.052 2 PF03522 K-Cl Co-transporter type 1 (KCC1), 0.051 13 PF00169 PH domain 0.049 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.048 6 PF00175 Oxidoreductase NAD-binding domain 0.046 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.046 5 PF00258 Flavodoxin 0.046 5 PF00667 FAD binding domain 0.046 2 PF02254 TrkA-N domain 0.044 1 PF10509 Galactokinase galactose-binding signature 0.044 1 PF00288 GHMP kinases N terminal domain 0.044 1 PF08544 GHMP kinases C terminal 0.043 2 PF00989 PAS fold 0.043 1 PF01687 Riboflavin kinase 0.04 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.04 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.04 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.039 1 PF02146 Sir2 family 0.039 2 PF01180 Dihydroorotate dehydrogenase 0.038 3 PF00656 Caspase domain 0.037 1 PF02161 Progesterone receptor 0.037 6 PF00433 Protein kinase C terminal domain 0.037 10 PF00130 Phorbol esters/diacylglycerol binding domain (C1 domain), 0.037 4 PF00962 Adenosine/AMP deaminase 0.035 2 PF00191 Annexin 0.035 2 PF01017 STAT protein, all-alpha domain 0.035 6 PF00041 Fibronectin type III domain 0.035 3 PF00027 Cyclic nucleotide-binding domain 0.035 2 PF02865 STAT protein, protein interaction domain 0.035 2 PF02864 STAT protein, DNA binding domain 0.034 2 PF00406 Adenylate kinase 0.033 1 PF02867 Ribonucleotide reductase, barrel domain 0.033 1 PF00317 Ribonucleotide reductase, all-alpha domain 0.033 1 PF02885 Glycosyl transferase family, helical bundle domain 0.033 1 PF00591 Glycosyl transferase family, a/b domain 0.033 1 PF03477 ATP cone domain 0.033 1 PF07831 Pyrimidine nucleoside phosphorylase C-terminal domain 0.032 6 PF00850 Histone deacetylase domain 0.032 4 PF01030 Receptor L domain 0.032 4 PF00757 Furin-like cysteine rich region 0.031 6 PF00168 C2 domain 0.031 3 PF00531 Death domain 0.031 1 PF00692 dUTPase 0.029 5 PF00755 Choline/Carnitine o-acyltransferase 0.029 2 PF00349 Hexokinase 0.029 2 PF03727 Hexokinase 0.029 12 PF03953 Tubulin C-terminal domain 0.029 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.027 1 PF00243 Nerve growth factor family 0.027 1 PF00728 Glycosyl hydrolase family 20, catalytic domain 0.026 3 PF00135 Carboxylesterase 0.026 2 PF03372 Endonuclease/Exonuclease/phosphatase family 0.025 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.025 2 PF00357 Integrin alpha cytoplasmic region 0.025 5 PF00501 AMP-binding enzyme 0.025 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.025 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.024 2 PF00764 Arginosuccinate synthase # high scoring drugs 9.592 1 5287673 (3aR,4R,5R,6R,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 9.394 1 5287668 (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methyleneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 8.097 1 3690 N,2-bis(2-chloroethyl)-1-oxo-6-oxa-2-aza-1l^{5}-phosphacyclohexan-1-amine 7.035 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 6.795 2 4168 4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxy-benzamide 6.365 1 2216 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine 6.092 1 11852 2,3,4,5,6-pentabromophenol 5.995 10 3488 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-benzamide 5.99 1 4630909 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one 5.989 13 33113 [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid 5.71 1 172469 1-amino-4-[4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid 5.441 2 2170 8-chloro-6-piperazin-1-yl-benzo[b][1,5]benzoxazepine 5.267 3 5361 8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid 5.145 2 3964 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,5]benzoxazepine 5.045 2 2803 N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine 5.025 8 3062316 N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide 4.928 1 447725 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(4-piperidyl)-3,4-dihydroquinolin-2-one 4.903 1 448572 2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide 4.803 5 2471 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid 4.705 1 5487 6-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-7-amine 4.651 3 30668 2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole 4.629 1 448014 1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea 4.572 1 5287429 5-[[4-[[(1S)-1-acetyl-3-hydroxy-3-oxo-propyl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxy-benzoic acid 4.563 1 2733 5-chloro-3H-1,3-benzoxazol-2-one 4.483 1 6915944 (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 4.388 1 447961 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]thiazol-2-amine 4.335 1 4849 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid 4.327 1 445018 (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-hexahydropyrimidine-4-carbohydroxamic acid 4.261 1 5288332 (2S)-N-[(1R)-2-[[(1S)-1-carbamoyl-5-guanidino-pentyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-1-[(2R)-3-cyclohexyl-2-[[4-(guanidinomethyl)cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide 4.16 1 6098 (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4.116 1 145729 [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 4.078 1 3033637 (E)-N1-[2-[[2-(dimethylaminomethyl)thiazol-4-yl]methylsulfanyl]ethyl]-N1'-methyl-2-nitro-ethene-1,1-diamine 4.072 1 449392 [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 4.072 1 65063 [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 4.011 1 162501 [(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.96 1 4495 N-(4-nitro-2-phenoxy-phenyl)methanesulfonamide 3.946 1 64968 [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate 3.939 2 9700 [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.922 1 447405 [(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.918 0 6133 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 3.918 3 6031 [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 3.9 12 2265 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine 3.874 1 6030 [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.85 1 5355 N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoyl-benzamide 3.826 1 6323266 5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1H-pyrimidine-2,4-dione 3.756 2 208908 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine 3.749 1 65374 [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.673 1 3092847 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide 3.671 1 447960 4-[[4-[4-methyl-2-(methylamino)thiazol-5-yl]pyrimidin-2-yl]amino]phenol 3.668 0 593 [[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 3.662 0 6131 [(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.643 3 4594 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole 3.641 1 3883 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfinyl]-1H-benzimidazole 3.634 1 165151 [(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.632 1 4369477 2-(3,5-dichloro-4-hydroxyperoxy-anilino)benzoic acid 3.596 6 107758 [(1R,2S,4S,5S)-2,4-dihydroxy-3,5,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate 3.566 1 449394 (2S)-2-acetamido-3-[4-(4-hydroxy-3,5-dinitro-phenoxy)phenyl]propanoic acid 3.515 1 5289615 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate 3.506 2 4493 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione 3.502 3 2783 1-(4-amino-3,5-dichloro-phenyl)-2-(tert-butylamino)ethanol 3.497 1 5282241 (6R,7R)-7-[[(Z)-2-(2-aminothiazol-4-yl)-5-hydroxy-5-oxo-pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate 3.491 1 104799 1-(2-chloroethyl)-3-(1-diethoxyphosphorylethyl)-1-nitroso-urea 3.481 1 6398473 2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxy-pyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide 3.473 3 3033 2-[2-(2,6-dichloroanilino)phenyl]acetic acid 3.43 3 4679 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole 3.414 1 9574101 ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxo-ethyl]amino]acetate 3.331 3 4201 3-hydroxy-2-imino-6-(1-piperidyl)pyrimidin-4-amine 3.298 2 2159 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-benzamide 3.263 2 4170 7-chloro-2-methyl-3-(o-tolyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide 3.235 1 2578 1,3-bis(2-chloroethyl)-1-nitroso-urea 3.226 1 5287544 [4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-formyl-phenyl] dihydrogen phosphate 3.183 2 5029 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfinyl]-1H-benzimidazole 3.17 1 440210 bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate 3.161 3 119031 (2R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanamide 3.148 1 447959 3-[[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]amino]phenol 3.146 1 6256 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione 3.134 3 60750 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one 3.122 0 461278 [(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate 3.116 1 5790 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione 3.107 5 6307 7-chloro-2-ethyl-4-oxo-2,3-dihydro-1H-quinazoline-6-sulfonamide 3.082 1 9547884 N'-[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]-N-hydroxy-formamidine 3.073 2 5936 2-[fluoro(isopropoxy)phosphoryl]oxypropane 3.047 3 59868 (6R)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine 3.042 1 19003 (2S,5R,6R)-6-[(1-aminocyclohexanecarbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 3.029 2 151166 2-[2-(2-chloro-6-fluoro-anilino)-5-methyl-phenyl]acetic acid 3.021 1 5289389 benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonyl-piperazine-1-carboxylate 3.013 2 148124 etaxel 3.011 1 5288814 (3R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carbohydroxamic acid 3.006 2 60953 pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl]-5-fluoro-2-oxo-pyrimidin-4-yl]carbamate 2.999 1 3397 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide 2.967 1 6323262 (Z)-10-hydroxy-10-[hydroxy-[(5S)-6-[(1S)-3-hydroxy-3-[[(3S)-1-hydroxy-2-oxo-azepan-3-yl]amino]-1-methyl-propoxy]-6-oxo-5-[[(2E,4S)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)oxazolidine-4-carbonyl]amino]hexyl]amino]dec-8-enoic acid; iron 2.962 1 44185 (6R,7R)-7-[[2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 2.956 5 3341 6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol 2.953 2 441290 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-(1-allylpyrrolidin-1-ium-1-yl)-3-hydroxy-10,13-dimethyl-2-morpholino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate 2.951 4 16130295 sylol 2.906 1 5162452 4-[2-[[4-[3-(4-chlorocyclohexa-2,5-dien-1-ylidene)propylsulfanyl]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol 2.898 2 16129715 Unknown 2.895 5 710 [5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate 2.856 1 37393 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol 2.839 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone # high scoring proteins 14.286 5 DNMT1_HUMAN DNA (cytosine-5)-methyltransferase 1 (Dnmt1) (EC 2.1.1.37) (MCMT) (DNA methyltransferase HsaI) (DNA MTase HsaI) (M.HsaI) (CXXC-type zinc finger protein 9) 10.491 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) 9.188 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 7.858 8 DTYMK_HUMAN nil 6.413 2 EPHA2_HUMAN Ephrin type-A receptor 2 (EC 2.7.10.1) (Tyrosine-protein kinase receptor ECK) (Epithelial cell kinase) 5.603 3 MMP2_HUMAN 72 kDa type IV collagenase (EC 3.4.24.24) (72 kDa gelatinase) (Matrix metalloproteinase-2) (MMP-2) (Gelatinase A) (TBE-1) [Cleaved into: PEX] 5.603 6 MMP9_HUMAN Matrix metalloproteinase-9 (MMP-9) (EC 3.4.24.35) (92 kDa type IV collagenase) (92 kDa gelatinase) (Gelatinase B) (GELB) [Cleaved into: 67 kDa matrix metalloproteinase-9, 82 kDa matrix metalloproteinase-9] 4.898 1 GALK1_HUMAN Galactokinase (EC 2.7.1.6) (Galactose kinase) 4.707 5 BCL2_HUMAN Apoptosis regulator Bcl-2 4.418 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 4.418 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 4.418 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 4.387 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 4.32 1 MMP16_HUMAN Matrix metalloproteinase-16 (MMP-16) (EC 3.4.24.-) (Membrane-type matrix metalloproteinase 3) (MT-MMP 3) (MTMMP3) (Membrane-type-3 matrix metalloproteinase) (MT3-MMP) (MT3MMP) (MMP-X2) 4.126 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 4.02 6 MMP8_HUMAN Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL) 4.02 14 MMP3_HUMAN Stromelysin-1 (SL-1) (EC 3.4.24.17) (Matrix metalloproteinase-3) (MMP-3) (Transin-1) 4.02 7 MMP13_HUMAN Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13) 4.02 6 MMP12_HUMAN Macrophage metalloelastase (MME) (EC 3.4.24.65) (Matrix metalloproteinase-12) (MMP-12) (Macrophage elastase) (ME) (hME) 3.985 2 ABL2_HUMAN Tyrosine-protein kinase ABL2 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 2) (Abelson-related gene protein) (Tyrosine-protein kinase ARG) 3.985 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 3.703 1 STA5B_HUMAN Signal transducer and activator of transcription 5B 3.703 1 STAT1_HUMAN Signal transducer and activator of transcription 1-alpha/beta (Transcription factor ISGF-3 components p91/p84) 3.658 2 TYPH_HUMAN Thymidine phosphorylase (TP) (EC 2.4.2.4) (TdRPase) (Platelet-derived endothelial cell growth factor) (PD-ECGF) (Gliostatin) 3.637 4 RIR1_HUMAN Ribonucleoside-diphosphate reductase large subunit (EC 1.17.4.1) (Ribonucleoside-diphosphate reductase subunit M1) (Ribonucleotide reductase large subunit) 3.612 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 3.612 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 3.603 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) 3.536 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 3.517 1 NOS1_HUMAN Nitric oxide synthase, brain (EC 1.14.13.39) (bNOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Constitutive NOS) (NC-NOS) 3.516 8 NOS2A_HUMAN nil 3.516 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 3.27 1 ITK_HUMAN Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) (T-cell-specific kinase) (Tyrosine-protein kinase Lyk) (Kinase EMT) 3.27 1 BTK_HUMAN Tyrosine-protein kinase BTK (EC 2.7.10.2) (Bruton tyrosine kinase) (Agammaglobulinaemia tyrosine kinase) (ATK) (B-cell progenitor kinase) (BPK) 3.21 1 ROCK1_HUMAN Rho-associated protein kinase 1 (EC 2.7.11.1) (Rho-associated, coiled-coil-containing protein kinase 1) (p160 ROCK-1) (p160ROCK) (Renal carcinoma antigen NY-REN-35) 3.209 4 IP3KA_HUMAN Inositol-trisphosphate 3-kinase A (EC 2.7.1.127) (Inositol 1,4,5-trisphosphate 3-kinase A) (InsP 3-kinase A) (IP3 3-kinase A) (IP3K A) 3.152 3 TPA_HUMAN Tissue-type plasminogen activator (t-plasminogen activator) (t-PA) (tPA) (EC 3.4.21.68) (Alteplase) (Reteplase) [Cleaved into: Tissue-type plasminogen activator chain A, Tissue-type plasminogen activator chain B] 2.794 1 MRP4_HUMAN Multidrug resistance-associated protein 4 (ATP-binding cassette sub-family C member 4) (MRP/cMOAT-related ABC transporter) (Multi-specific organic anion transporter B) (MOAT-B) 2.794 1 TAP1_HUMAN Antigen peptide transporter 1 (APT1) (Peptide transporter TAP1) (ATP-binding cassette sub-family B member 2) (Peptide supply factor 1) (Peptide transporter PSF1) (PSF-1) (Peptide transporter involved in antigen processing 1) (Really interesting new gene 4 protein) 2.794 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 2.794 1 MRP3_HUMAN Canalicular multispecific organic anion transporter 2 (ATP-binding cassette sub-family C member 3) (Multidrug resistance-associated protein 3) (Multi-specific organic anion transporter D) (MOAT-D) 2.794 2 CFTR_HUMAN Cystic fibrosis transmembrane conductance regulator (CFTR) (Channel conductance-controlling ATPase) (EC 3.6.3.49) (cAMP-dependent chloride channel) (ATP-binding cassette transporter sub-family C member 7) 2.794 23 MDR1_HUMAN Multidrug resistance protein 1 (EC 3.6.3.44) (ATP-binding cassette sub-family B member 1) (P-glycoprotein 1) (CD antigen CD243) 2.794 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 2.794 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 2.794 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 2.794 5 MRP2_HUMAN Canalicular multispecific organic anion transporter 1 (ATP-binding cassette sub-family C member 2) (Multidrug resistance-associated protein 2) (Canalicular multidrug resistance protein) 2.716 4 PLMN_HUMAN Plasminogen (EC 3.4.21.7) [Cleaved into: Plasmin heavy chain A, Activation peptide, Angiostatin, Plasmin heavy chain A, short form, Plasmin light chain B] 2.716 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 2.714 2 KIF1A_HUMAN Kinesin-like protein KIF1A (Axonal transporter of synaptic vesicles) (Microtubule-based motor KIF1A) (Unc-104- and KIF1A-related protein) (hUnc-104) 2.485 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 2.485 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 2.438 1 APOA_HUMAN Apolipoprotein(a) (Apo(a)) (Lp(a)) (EC 3.4.21.-) 2.438 15 UROK_HUMAN Urokinase-type plasminogen activator (U-plasminogen activator) (uPA) (EC 3.4.21.73) [Cleaved into: Urokinase-type plasminogen activator long chain A, Urokinase-type plasminogen activator short chain A, Urokinase-type plasminogen activator chain B] 2.332 1 DGKD_HUMAN Diacylglycerol kinase delta (DAG kinase delta) (EC 2.7.1.107) (Diglyceride kinase delta) (DGK-delta) (130 kDa diacylglycerol kinase) 2.316 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 2.234 2 NCPR_HUMAN NADPH--cytochrome P450 reductase (CPR) (P450R) (EC 1.6.2.4) 2.234 3 MTRR_HUMAN Methionine synthase reductase, mitochondrial (MSR) (EC 1.16.1.8) 2.207 1 XDH_HUMAN Xanthine dehydrogenase/oxidase [Includes: Xanthine dehydrogenase (XD) (EC 1.17.1.4), Xanthine oxidase (XO) (EC 1.17.3.2) (Xanthine oxidoreductase)] 2.123 6 SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (EC 2.7.10.2) (Proto-oncogene c-Src) (pp60c-src) (p60-Src) 2.123 1 CSK_HUMAN Tyrosine-protein kinase CSK (EC 2.7.10.2) (C-Src kinase) (Protein-tyrosine kinase CYL) 2.123 7 LCK_HUMAN Tyrosine-protein kinase Lck (EC 2.7.10.2) (Proto-oncogene Lck) (Lymphocyte cell-specific protein-tyrosine kinase) (p56-LCK) (LSK) (T cell-specific protein-tyrosine kinase) 2.123 3 HCK_HUMAN Tyrosine-protein kinase HCK (EC 2.7.10.2) (Hemopoietic cell kinase) (p59-HCK/p60-HCK) 2.123 1 YES_HUMAN Proto-oncogene tyrosine-protein kinase Yes (EC 2.7.10.2) (Proto-oncogene c-Yes) (p61-Yes) 2.123 1 FYN_HUMAN Tyrosine-protein kinase Fyn (EC 2.7.10.2) (Proto-oncogene c-Fyn) (p59-Fyn) (Proto-oncogene Syn) (SLK) 2.12 1 Q15111_HUMAN nil 2.12 1 Q8N3E9_HUMAN nil 2.065 6 AOFA_HUMAN Amine oxidase [flavin-containing] A (EC 1.4.3.4) (Monoamine oxidase type A) (MAO-A) 2.065 16 AOFB_HUMAN Amine oxidase [flavin-containing] B (EC 1.4.3.4) (Monoamine oxidase type B) (MAO-B) 2.065 1 SMOX_HUMAN Spermine oxidase (EC 1.5.3.16) (Polyamine oxidase 1) (PAO-1) (PAOh1) 1.987 2 KPCA_HUMAN Protein kinase C alpha type (PKC-alpha) (PKC-A) (EC 2.7.11.13) 1.987 1 KPCB_HUMAN Protein kinase C beta type (PKC-beta) (PKC-B) (EC 2.7.11.13) 1.917 14 CHLE_HUMAN Cholinesterase (EC 3.1.1.8) (Acylcholine acylhydrolase) (Choline esterase II) (Butyrylcholine esterase) (Pseudocholinesterase) 1.917 17 ACES_HUMAN Acetylcholinesterase (AChE) (EC 3.1.1.7) 1.903 2 DPOLA_HUMAN DNA polymerase alpha catalytic subunit (EC 2.7.7.7) (DNA polymerase alpha catalytic subunit p180) 1.833 2 LIPP_HUMAN Pancreatic triacylglycerol lipase (Pancreatic lipase) (PL) (EC 3.1.1.3) 1.833 3 LIPL_HUMAN Lipoprotein lipase (LPL) (EC 3.1.1.34) 1.762 3 TRDMT_HUMAN tRNA (cytosine-5-)-methyltransferase (EC 2.1.1.29) (DNA (cytosine-5)-methyltransferase-like protein 2) (Dnmt2) (DNA methyltransferase homolog HsaIIP) (DNA MTase homolog HsaIIP) (M.HsaIIP) (PuMet) 1.759 2 ACDSB_HUMAN Short/branched chain specific acyl-CoA dehydrogenase, mitochondrial (SBCAD) (EC 1.3.99.-) (2-methyl branched chain acyl-CoA dehydrogenase) (2-MEBCAD) (2-methylbutyryl-coenzyme A dehydrogenase) (2-methylbutyryl-CoA dehydrogenase) 1.759 2 GCDH_HUMAN Glutaryl-CoA dehydrogenase, mitochondrial (GCD) (EC 1.3.99.7) 1.759 4 ACAD8_HUMAN Isobutyryl-CoA dehydrogenase, mitochondrial (EC 1.3.99.-) (Acyl-CoA dehydrogenase family member 8) (ACAD-8) (Activator-recruited cofactor 42 kDa component) (ARC42) 1.759 2 ACADM_HUMAN Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (MCAD) (EC 1.3.99.3) 1.759 2 IVD_HUMAN Isovaleryl-CoA dehydrogenase, mitochondrial (IVD) (EC 1.3.99.10) 1.759 1 ACADS_HUMAN Short-chain specific acyl-CoA dehydrogenase, mitochondrial (SCAD) (EC 1.3.99.2) (Butyryl-CoA dehydrogenase) 1.75 2 IL1B_HUMAN Interleukin-1 beta (IL-1 beta) (Catabolin) 1.716 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 1.686 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 1.686 1 Q5SQR9_HUMAN nil 1.667 3 IGF1R_HUMAN Insulin-like growth factor 1 receptor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD antigen CD221) [Cleaved into: Insulin-like growth factor 1 receptor alpha chain, Insulin-like growth factor 1 receptor beta chain] 1.667 1 INSR_HUMAN Insulin receptor (IR) (EC 2.7.10.1) (CD antigen CD220) [Cleaved into: Insulin receptor subunit alpha, Insulin receptor subunit beta] 1.642 2 FA9_HUMAN Coagulation factor IX (EC 3.4.21.22) (Christmas factor) (Plasma thromboplastin component) (PTC) [Cleaved into: Coagulation factor IXa light chain, Coagulation factor IXa heavy chain] 1.642 7 FA7_HUMAN Coagulation factor VII (EC 3.4.21.21) (Serum prothrombin conversion accelerator) (SPCA) (Proconvertin) (Eptacog alfa) [Cleaved into: Factor VII light chain, Factor VII heavy chain] 1.642 1 PROZ_HUMAN Vitamin K-dependent protein Z 1.642 3 FA10_HUMAN Coagulation factor X (EC 3.4.21.6) (Stuart factor) (Stuart-Prower factor) [Cleaved into: Factor X light chain, Factor X heavy chain, Activated factor Xa heavy chain] 1.642 2 PROC_HUMAN Vitamin K-dependent protein C (EC 3.4.21.69) (Autoprothrombin IIA) (Anticoagulant protein C) (Blood coagulation factor XIV) [Cleaved into: Vitamin K-dependent protein C light chain, Vitamin K-dependent protein C heavy chain, Activation peptide] 1.602 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 1.599 3 AKT1_HUMAN RAC-alpha serine/threonine-protein kinase (EC 2.7.11.1) (RAC-PK-alpha) (Protein kinase B) (PKB) (Proto-oncogene c-Akt) 1.557 42 PGH2_HUMAN Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (Prostaglandin-endoperoxide synthase 2) (Prostaglandin H2 synthase 2) (PGH synthase 2) (PGHS-2) (PHS II) 1.557 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 1.557 35 PGH1_HUMAN Prostaglandin G/H synthase 1 (EC 1.14.99.1) (Cyclooxygenase-1) (COX-1) (Prostaglandin-endoperoxide synthase 1) (Prostaglandin H2 synthase 1) (PGH synthase 1) (PGHS-1) (PHS 1) #### component 33: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.189 3 SUB305 N-P 0.142 20 SUB414 S(~C)(~H) 0.12 14 SUB721 Oc1ccc(S)cc1 0.12 14 SUB784 OC1CCC(S)CC1 0.116 265 SUB696 O=C-C-C-C-C-N 0.115 81 SUB515 O-N-C-C 0.11 2 SUB848 OC1CC(N)CC1 0.096 24 SUB475 S:C:C:N 0.092 3 SUB411 P(~C)(~C) 0.091 290 SUB446 C(-H)(-N)(=C) 0.091 96 SUB396 N(~C)(~O) 0.087 241 SUB436 C(-C)(-H)(=N) 0.087 106 SUB302 N-O 0.085 89 SUB368 C(~H)(~O)(~O) 0.082 43 SUB217 >= 1 saturated or aromatic heteroatom-containing ring size 7 0.081 402 SUB700 O-C-C-C-C-C(C)-C 0.08 39 SUB216 >= 1 saturated or aromatic nitrogen-containing ring size 7 0.079 230 SUB373 C(~H)(:C)(:N) 0.079 314 SUB603 O=C-C-N-C 0.077 31 SUB263 >= 4 hetero-aromatic rings 0.076 35 SUB617 C:C:N:N:C 0.075 179 SUB602 N-C:C:C-N 0.075 95 SUB648 O=C-N-C-N 0.073 80 SUB348 C(~C)(~H)(~O)(~O) 0.072 31 SUB160 >= 3 saturated or aromatic nitrogen-containing ring size 5 0.071 165 SUB622 N-C:C:C:N 0.071 356 SUB703 O-C-C-C-C-C-N-C 0.07 959 SUB367 C(~H)(~O) 0.066 5 SUB869 OC1C(N)CCC1 0.066 148 SUB735 Cc1cc(C)ccc1 0.064 201 SUB704 O-C-C-C-C-C(N)-C 0.064 129 SUB708 O=C-C-C-C-C(N)-C 0.063 309 SUB798 CC1CC(C)CCC1 0.062 62 SUB645 C-C=N-N-C 0.062 43 SUB509 S=C-N-C 0.06 1219 SUB375 C(~H)(~H)(~H) 0.059 563 SUB646 O=C-N-C-C 0.058 333 SUB682 O-C-C-C-C-O 0.058 62 SUB158 >= 3 any ring size 5 0.057 15 SUB772 Nc1c(Cl)cccc1 0.057 15 SUB835 NC1C(Cl)CCCC1 0.057 1084 SUB309 O-H 0.056 87 SUB651 O=C-N-C=O 0.055 30 SUB720 Oc1ccc(O)cc1 0.055 9 SUB349 C(~C)(~H)(~P) 0.055 103 SUB214 >= 1 any ring size 7 0.054 36 SUB751 Nc1cc(Cl)ccc1 0.054 127 SUB564 O-C-O-C 0.054 127 SUB662 O-C-O-C-C 0.054 604 SUB440 C(-C)(-N)(=O) 0.054 36 SUB814 NC1CC(Cl)CCC1 0.053 29 SUB610 Cl-C-C-N-C 0.051 860 SUB347 C(~C)(~H)(~O) 0.051 3 SUB33 >= 4 P 0.05 1 SUB277 B-O 0.05 1 SUB7 >= 1 B 0.05 70 SUB481 C:S:C-C 0.05 12 SUB867 OC1C(O)CCC1 0.05 1 SUB275 B-C 0.049 14 SUB437 C(-C)(-H)(=O) 0.049 49 SUB161 >= 3 saturated or aromatic heteroatom-containing ring size 5 0.049 426 SUB692 O-C-C-C-C-C-N 0.049 9 SUB846 OC1CC(O)CC1 0.048 1488 SUB680 C-C-C-C-C-C 0.047 37 SUB726 Sc1ccc(N)cc1 0.047 261 SUB777 CC1CCC(C)CC1 0.047 37 SUB789 SC1CCC(N)CC1 0.046 48 SUB654 O-C:C:C-O 0.046 66 SUB534 S-C:C-N 0.046 48 SUB741 Oc1cc(O)ccc1 0.046 222 SUB384 C(~S)(:C) 0.046 53 SUB478 N-N-C:C 0.045 74 SUB468 C=N-N-C 0.045 30 SUB449 C(-H)(=O) 0.045 249 SUB715 Cc1ccc(O)cc1 0.044 232 SUB756 Cc1c(C)cccc1 0.043 765 SUB393 N(~C)(~C)(~H) 0.043 120 SUB501 C-S-C:C 0.043 524 SUB570 N-C-C-N 0.043 182 SUB252 >= 1 saturated or aromatic heteroatom-containing ring size 10 0.043 446 SUB647 O=C-N-C-[#1] 0.043 117 SUB714 Cc1ccc(C)cc1 0.043 403 SUB540 N=C-C-[#1] 0.042 3 SUB332 C(~Br)(:N) 0.041 3 SUB66 >= 1 As 0.041 30 SUB474 S-C:N:C 0.04 199 SUB533 S-C:C-[#1] 0.039 1024 SUB13 >= 16 C 0.038 122 SUB188 >= 2 saturated or aromatic nitrogen-containing ring size 6 0.038 88 SUB862 CC1C(O)CCC1 0.038 330 SUB778 CC1CCC(O)CC1 0.038 88 SUB841 CC1CC(O)CC1 0.038 49 SUB514 S:C:C-[#1] 0.038 353 SUB448 C(-H)(=N) 0.038 1819 SUB345 C(~C)(~H) 0.037 1009 SUB407 O(~C)(~H) 0.037 13 SUB588 N-C:C-O-[#1] 0.037 673 SUB182 >= 1 saturated or aromatic heteroatom-containing ring size 6 0.036 194 SUB736 Cc1cc(O)ccc1 0.036 110 SUB738 Cc1cc(N)ccc1 # positive weight on protein domain 0.161 3 PF01401 Angiotensin-converting enzyme 0.159 7 PF01471 Putative peptidoglycan binding domain 0.159 7 PF00045 Hemopexin 0.148 11 PF00018 SH3 domain 0.147 8 PF00413 Matrixin 0.141 18 PF00017 SH2 domain 0.138 1 PF05649 Peptidase family M13 0.138 1 PF01431 Peptidase family M13 0.135 1 PF00186 Dihydrofolate reductase 0.133 43 PF00069 Protein kinase domain 0.125 1 PF00704 Glycosyl hydrolases family 18 0.125 1 PF01607 Chitin binding Peritrophin-A domain 0.11 1 PF02166 Androgen receptor 0.109 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.091 3 PF00227 Proteasome subunit 0.09 3 PF02898 Nitric oxide synthase, oxygenase domain 0.09 2 PF03414 Glycosyltransferase family 6 0.075 1 PF01404 Ephrin receptor ligand binding domain 0.075 1 PF00536 SAM domain (Sterile alpha motif), 0.07 6 PF00041 Fibronectin type III domain 0.07 1 PF01208 Uroporphyrinogen decarboxylase (URO-D), 0.067 2 PF08919 F-actin binding 0.064 18 PF00043 Glutathione S-transferase, C-terminal domain 0.064 19 PF02798 Glutathione S-transferase, N-terminal domain 0.062 5 PF00667 FAD binding domain 0.062 5 PF00258 Flavodoxin 0.059 3 PF08403 Amino acid permease N-terminal 0.059 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.059 26 PF00105 Zinc finger, C4 type (two domains), 0.057 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.057 2 PF02254 TrkA-N domain 0.054 6 PF00175 Oxidoreductase NAD-binding domain 0.052 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.051 1 PF00199 Catalase 0.051 1 PF06628 Catalase-related immune-responsive 0.05 2 PF00305 Lipoxygenase 0.048 1 PF02223 Thymidylate kinase 0.048 1 PF02823 ATP synthase, Delta/Epsilon chain, beta-sandwich domain 0.047 1 PF12179 I-kappa-kinase-beta NEMO binding domain 0.046 2 PF01126 Heme oxygenase 0.045 4 PF00042 Globin 0.045 2 PF11825 Protein of unknown function (DUF3345), 0.044 1 PF00146 NADH dehydrogenase 0.044 2 PF01770 Reduced folate carrier 0.043 2 PF01068 ATP dependent DNA ligase domain 0.043 5 PF03765 CRAL/TRIO, N-terminus 0.043 5 PF00650 CRAL/TRIO domain 0.043 2 PF04679 ATP dependent DNA ligase C terminal region 0.042 1 PF12497 Estrogen receptor beta 0.042 1 PF00143 Interferon alpha/beta domain 0.04 2 PF00903 Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily 0.039 1 PF10590 Pyridoxine 5"-phosphate oxidase C-terminal dimerisation region 0.039 1 PF01243 Pyridoxamine 5"-phosphate oxidase 0.039 1 PF02065 Melibiase 0.038 2 PF00930 Dipeptidyl peptidase IV (DPP IV), N-terminal region 0.037 6 PF00433 Protein kinase C terminal domain 0.037 2 PF03727 Hexokinase 0.037 1 PF03002 Somatostatin/Cortistatin family 0.037 2 PF00349 Hexokinase 0.036 11 PF00266 Aminotransferase class-V 0.036 1 PF01426 BAH domain 0.036 1 PF02008 CXXC zinc finger domain 0.036 5 PF07654 Immunoglobulin C1-set domain 0.036 1 PF06464 DMAP1-binding Domain 0.035 9 PF00107 Zinc-binding dehydrogenase 0.034 1 PF00303 Thymidylate synthase 0.034 6 PF00248 Aldo/keto reductase family 0.032 2 PF02214 K+ channel tetramerisation domain 0.032 9 PF00084 Sushi domain (SCR repeat), 0.032 2 PF00145 C-5 cytosine-specific DNA methylase 0.032 16 PF00282 Pyridoxal-dependent decarboxylase conserved domain 0.031 1 PF10420 Cytokine interleukin-12p40 C-terminus 0.03 8 PF07686 Immunoglobulin V-set domain 0.03 2 PF01017 STAT protein, all-alpha domain 0.03 1 PF08534 Redoxin 0.03 1 PF03770 Inositol polyphosphate kinase 0.03 2 PF02865 STAT protein, protein interaction domain 0.03 6 PF00850 Histone deacetylase domain 0.03 2 PF02864 STAT protein, DNA binding domain 0.029 4 PF00757 Furin-like cysteine rich region 0.029 1 PF01182 Glucosamine-6-phosphate isomerases/6-phosphogluconolactonase 0.029 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.029 1 PF00293 NUDIX domain 0.029 4 PF01030 Receptor L domain 0.029 12 PF03953 Tubulin C-terminal domain 0.028 2 PF00779 BTK motif 0.028 2 PF00622 SPRY domain 0.028 28 PF00106 short chain dehydrogenase 0.027 10 PF00255 Glutathione peroxidase 0.027 1 PF01733 Nucleoside transporter 0.027 1 PF04263 Thiamin pyrophosphokinase, catalytic domain 0.026 1 PF00174 Oxidoreductase molybdopterin binding domain 0.026 1 PF03404 Mo-co oxidoreductase dimerisation domain 0.024 1 PF00884 Sulfatase 0.024 3 PF00462 Glutaredoxin 0.024 3 PF01370 NAD dependent epimerase/dehydratase family 0.023 5 PF00291 Pyridoxal-phosphate dependent enzyme 0.023 2 PF00645 Poly(ADP-ribose), polymerase and DNA-Ligase Zn-finger region 0.023 4 PF00173 Cytochrome b5-like Heme/Steroid binding domain 0.023 1 PF11857 Domain of unknown function (DUF3377), # high scoring drugs 8.382 1 439265 (2S)-2-[[(2R)-2-[[hydroxy-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phosphoryl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid 7.478 8 3062316 N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide 7.136 3 93860 [(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid 6.382 1 448014 1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea 6.02 2 55891 (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxy-propoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid 5.981 1 447961 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]thiazol-2-amine 5.756 1 5287673 (3aR,4R,5R,6R,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 5.749 1 5287668 (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methyleneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 5.403 1 3690 N,2-bis(2-chloroethyl)-1-oxo-6-oxa-2-aza-1l^{5}-phosphacyclohexan-1-amine 5.292 1 5288814 (3R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carbohydroxamic acid 4.986 3 6333901 gold(1+); 3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-thiolate; triethylphosphonium 4.955 1 1649 3-bromo-7-nitro-2H-indazole 4.863 1 9547884 N'-[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]-N-hydroxy-formamidine 4.849 1 4368 2-[(4-methoxyphenyl)sulfonyl-(3-pyridylmethyl)amino]-3-methyl-benzenecarbohydroxamic acid 4.713 1 5327131 5-(3-bromophenyl)-N-(4-pyridylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine 4.396 1 5478838 (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxy-phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid 4.395 1 21501 5-nitro-1H-indazole 4.314 1 5287415 (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(methanesulfonamido)pyrrolidine-2-carbohydroxamic acid 4.298 1 34698 (5R,5aR,8aR,9S)-9-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(2-thienyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-6-one 4.235 1 24239 6-nitro-1H-indazole 4.217 1 5289455 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5R)-5-[(4S)-4-[5-[(1S)-2-(azepan-1-yl)-2-oxo-1-phenyl-ethyl]-4-thioxo-pyrazolo[3,4-d]pyrimidin-2-yl]-3-carbamoyl-4H-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate 4.086 1 445010 (2R)-4-(methoxyamino)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carbohydroxamic acid 4.044 2 5360373 3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl]amino]propyl-dimethyl-sulfonium 4.039 1 5289389 benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonyl-piperazine-1-carboxylate 3.915 1 447956 4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-amine 3.884 1 448317 1-[4-[4-[4-(2-ethoxyphenyl)sulfanyl-3-nitro-phenyl]-2-pyridyl]piperazin-1-yl]ethanone 3.871 1 445018 (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-hexahydropyrimidine-4-carbohydroxamic acid 3.771 4 5005498 9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one 3.754 1 60795 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one 3.707 1 447958 4-(2,4-dimethylthiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine 3.692 2 3952261 4-methoxybenzenesulfinate 3.67 5 31101 mocriptine 3.611 1 5281106 (3E)-3-[hydroxy-[(5-methylthiazol-2-yl)amino]methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 3.608 2 5212 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one 3.585 4 5591 5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-chroman-2-yl)methoxy]phenyl]methyl]thiazolidine-2,4-dione 3.553 2 5719 N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethyl-acetamide 3.52 3 1130 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol 3.473 1 592735 oloid mesylate 3.452 13 5288537 3-[18-(2-carboxyethyl)-8-ethyl-3,12,13,17-tetramethyl-7-vinyl-21,22-dihydroporphyrin-2-yl]propanoic acid 3.428 1 5287989 5-chloro-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine 3.39 1 3033637 (E)-N1-[2-[[2-(dimethylaminomethyl)thiazol-4-yl]methylsulfanyl]ethyl]-N1'-methyl-2-nitro-ethene-1,1-diamine 3.387 1 68271 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid 3.387 1 1893 7-nitro-1H-indazole 3.387 1 114935 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid 3.383 1 5287475 3-(3,8,13-trimethyl-20-phenyl-7,12-divinyl-23,24-dihydroporphyrin-2-yl)propanoic acid 3.184 1 54369 6-[(2,5-dimethoxyphenyl)methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine 3.143 1 447960 4-[[4-[4-methyl-2-(methylamino)thiazol-5-yl]pyrimidin-2-yl]amino]phenol 3.122 1 5289529 7-methoxy-8-(1-methylsulfonylpyrazol-4-yl)naphthalene-2-carboxamidine 3.105 1 4848 11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one 3.084 1 54746 ergoline 3.083 2 5288032 (4Z)-4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one 3.079 1 5287990 4-[[5-[(4-aminocyclohexyl)amino]-3-isopropyl-pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethyl-benzenesulfonamide 3.071 1 447959 3-[[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]amino]phenol 3.063 1 104799 1-(2-chloroethyl)-3-(1-diethoxyphosphorylethyl)-1-nitroso-urea 3.061 1 2441 7-bromo-5-(2-pyridyl)-1,3-dihydro-1,4-benzodiazepin-2-one 3.039 1 6918523 3-(1-methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxy-benzenesulfonamide 3.034 2 2952 1-[[5-(4-nitrophenyl)-2-furyl]methyleneamino]imidazolidine-2,4-dione 3.02 12 44259 urosporine 2.937 3 5362422 (2R)-N-[(1S)-1-benzyl-2-(methylamino)-2-oxo-ethyl]-2-[(1S)-2-(hydroxyamino)-2-oxo-1-(2-thienylsulfanylmethyl)ethyl]-4-methyl-pentanamide 2.932 1 446753 6-[(Z)-2-(2,5-dimethoxyphenyl)vinyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine 2.926 3 97535 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 2.923 3 4205 tazapine 2.916 0 10531 ydroergotamine 2.909 1 447229 N6-methyl-N6-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine 2.908 1 656968 ethyl 1-(2-chlorophenyl)-3,5-dimethyl-pyrazole-4-carboxylate 2.894 1 656969 ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate 2.837 19 1567 2-sulfanylethanol 2.822 1 5724 2-[3-[(4-bromo-2-fluoro-phenyl)methyl]-7-chloro-2,4-dioxo-quinazolin-1-yl]acetic acid 2.819 13 33113 [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid 2.814 1 5578 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine 2.787 1 41987 3-(4-bromophenyl)-N,N-dimethyl-3-(3-pyridyl)prop-2-en-1-amine 2.779 1 449088 N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide 2.766 2 36462 (5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-6-one 2.758 1 6398473 2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxy-pyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide 2.706 1 656949 1-(5-tert-butyl-2-phenyl-pyrazol-3-yl)-3-(4-chlorophenyl)urea 2.686 6 4121 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 2.68 1 5756 (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol 2.68 2 110635 (6R,12aR)-6-(1,3-benzodioxol-5-yl)-2-methyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]b-carboline-1,4-quinone 2.663 1 447271 2-[4-(4-hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-1,2,4-triazine-3,5-dione 2.65 0 5288366 (2S)-2-amino-5-[[(1R)-1-[[(4-bromo-N-hydroxy-anilino)-hydroxy-methyl]sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 2.646 11 14985 (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol 2.638 1 10607 (5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one 2.61 1 446816 1-(5-tert-butyl-2-methyl-pyrazol-3-yl)-3-(4-chlorophenyl)urea 2.602 1 5289325 (2R)-6-hydroxy-3-(hydroxycarbamoyl)-2-isobutyl-N-[(3S)-1-(2-methoxyethyl)-2-oxo-azepan-3-yl]hexanamide 2.592 1 4369379 6-[(3S)-3-benzylpiperazin-1-yl]-3-(2-naphthyl)-4-(4-pyridyl)pyridazine 2.563 6 5560 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 2.559 4 167250 dimethylarsinate 2.553 1 60919 2,4-dimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one 2.546 1 449394 (2S)-2-acetamido-3-[4-(4-hydroxy-3,5-dinitro-phenoxy)phenyl]propanoic acid 2.537 1 57166 3-[7-[1-[1-[8,12-bis(2-carboxyethyl)-17-(1-hydroxyethyl)-3,7,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-12-(1-hydroxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid 2.535 1 447955 4-(2,5-dichloro-3-thienyl)pyrimidin-2-amine 2.53 1 56329 (1S,9S)-9-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]-10-oxo-1,2,3,4,6,7,8,9-octahydropyridazino[1,2-a]diazepine-1-carboxylic acid hydrate 2.501 1 449096 4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid 2.494 10 72287 (2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethyl-propan-1-amine 2.487 1 16960 (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine 2.487 1 6834 3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine 2.485 4 3406 4-methyl-1H-pyrazole 2.455 2 77022 4-iodo-1H-pyrazole 2.437 1 156422 1-[5-tert-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea 2.437 2 3637 phthalazin-1-ylhydrazine # high scoring proteins 10.473 6 NEP_HUMAN Neprilysin (EC 3.4.24.11) (Neutral endopeptidase 24.11) (Neutral endopeptidase) (NEP) (Enkephalinase) (Atriopeptidase) (Common acute lymphocytic leukemia antigen) (CALLA) (CD antigen CD10) 9.526 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) 7.405 1 MMP16_HUMAN Matrix metalloproteinase-16 (MMP-16) (EC 3.4.24.-) (Membrane-type matrix metalloproteinase 3) (MT-MMP 3) (MTMMP3) (Membrane-type-3 matrix metalloproteinase) (MT3-MMP) (MT3MMP) (MMP-X2) 6.855 6 MMP9_HUMAN Matrix metalloproteinase-9 (MMP-9) (EC 3.4.24.35) (92 kDa type IV collagenase) (92 kDa gelatinase) (Gelatinase B) (GELB) [Cleaved into: 67 kDa matrix metalloproteinase-9, 82 kDa matrix metalloproteinase-9] 6.855 3 MMP2_HUMAN 72 kDa type IV collagenase (EC 3.4.24.24) (72 kDa gelatinase) (Matrix metalloproteinase-2) (MMP-2) (Gelatinase A) (TBE-1) [Cleaved into: PEX] 6.8 2 EPHA2_HUMAN Ephrin type-A receptor 2 (EC 2.7.10.1) (Tyrosine-protein kinase receptor ECK) (Epithelial cell kinase) 6.548 7 MMP13_HUMAN Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13) 6.548 6 MMP12_HUMAN Macrophage metalloelastase (MME) (EC 3.4.24.65) (Matrix metalloproteinase-12) (MMP-12) (Macrophage elastase) (ME) (hME) 6.548 14 MMP3_HUMAN Stromelysin-1 (SL-1) (EC 3.4.24.17) (Matrix metalloproteinase-3) (MMP-3) (Transin-1) 6.548 6 MMP8_HUMAN Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL) 5.829 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 5.126 1 NOS1_HUMAN Nitric oxide synthase, brain (EC 1.14.13.39) (bNOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Constitutive NOS) (NC-NOS) 5.122 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 5.057 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 4.963 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 4.963 8 NOS2A_HUMAN nil 4.93 5 DNMT1_HUMAN DNA (cytosine-5)-methyltransferase 1 (Dnmt1) (EC 2.1.1.37) (MCMT) (DNA methyltransferase HsaI) (DNA MTase HsaI) (M.HsaI) (CXXC-type zinc finger protein 9) 4.79 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 4.79 2 ABL2_HUMAN Tyrosine-protein kinase ABL2 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 2) (Abelson-related gene protein) (Tyrosine-protein kinase ARG) 4.268 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 3.865 3 CATA_HUMAN Catalase (EC 1.11.1.6) 3.827 1 ITK_HUMAN Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) (T-cell-specific kinase) (Tyrosine-protein kinase Lyk) (Kinase EMT) 3.827 1 BTK_HUMAN Tyrosine-protein kinase BTK (EC 2.7.10.2) (Bruton tyrosine kinase) (Agammaglobulinaemia tyrosine kinase) (ATK) (B-cell progenitor kinase) (BPK) 3.689 1 STA5B_HUMAN Signal transducer and activator of transcription 5B 3.689 1 STAT1_HUMAN Signal transducer and activator of transcription 1-alpha/beta (Transcription factor ISGF-3 components p91/p84) 3.554 9 ACET_HUMAN nil 3.554 16 ACE_HUMAN Angiotensin-converting enzyme (ACE) (EC 3.4.15.1) (EC 3.2.1.-) (Dipeptidyl carboxypeptidase I) (Kininase II) (CD antigen CD143) [Cleaved into: Angiotensin-converting enzyme, soluble form] 3.554 1 ACE2_HUMAN Angiotensin-converting enzyme 2 (EC 3.4.17.-) (ACE-related carboxypeptidase) (Angiotensin-converting enzyme homolog) (ACEH) (Metalloprotease MPROT15) [Cleaved into: Processed angiotensin-converting enzyme 2] 3.0 3 PNPO_HUMAN Pyridoxine-5'-phosphate oxidase (EC 1.4.3.5) (Pyridoxamine-phosphate oxidase) 2.979 1 CSK_HUMAN Tyrosine-protein kinase CSK (EC 2.7.10.2) (C-Src kinase) (Protein-tyrosine kinase CYL) 2.979 1 FYN_HUMAN Tyrosine-protein kinase Fyn (EC 2.7.10.2) (Proto-oncogene c-Fyn) (p59-Fyn) (Proto-oncogene Syn) (SLK) 2.979 6 SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (EC 2.7.10.2) (Proto-oncogene c-Src) (pp60c-src) (p60-Src) 2.979 3 HCK_HUMAN Tyrosine-protein kinase HCK (EC 2.7.10.2) (Hemopoietic cell kinase) (p59-HCK/p60-HCK) 2.979 7 LCK_HUMAN Tyrosine-protein kinase Lck (EC 2.7.10.2) (Proto-oncogene Lck) (Lymphocyte cell-specific protein-tyrosine kinase) (p56-LCK) (LSK) (T cell-specific protein-tyrosine kinase) 2.979 1 YES_HUMAN Proto-oncogene tyrosine-protein kinase Yes (EC 2.7.10.2) (Proto-oncogene c-Yes) (p61-Yes) 2.979 3 MTRR_HUMAN Methionine synthase reductase, mitochondrial (MSR) (EC 1.16.1.8) 2.979 2 NCPR_HUMAN NADPH--cytochrome P450 reductase (CPR) (P450R) (EC 1.6.2.4) 2.952 1 DNL3_HUMAN nil 2.842 1 Q5SQR9_HUMAN nil 2.842 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 2.677 3 DCUP_HUMAN Uroporphyrinogen decarboxylase (URO-D) (UPD) (EC 4.1.1.37) 2.574 2 IKKB_HUMAN Inhibitor of nuclear factor kappa-B kinase subunit beta (I-kappa-B-kinase beta) (IkBKB) (IKK-beta) (IKK-B) (EC 2.7.11.10) (I-kappa-B kinase 2) (IKK2) (Nuclear factor NF-kappa-B inhibitor kinase beta) (NFKBIKB) 2.572 1 BCAR1_HUMAN Breast cancer anti-estrogen resistance protein 1 (CRK-associated substrate) (p130cas) (Cas scaffolding protein family member 1) 2.489 1 GALK1_HUMAN Galactokinase (EC 2.7.1.6) (Galactose kinase) 2.488 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 2.439 1 SUOX_HUMAN Sulfite oxidase, mitochondrial (EC 1.8.3.1) 2.434 10 BGAT_HUMAN Histo-blood group ABO system transferase (NAGAT) (Glycoprotein-fucosylgalactoside alpha-N-acetylgalactosaminyltransferase) (EC 2.4.1.40) (Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase) (Histo-blood group A transferase) (A transferase) (Glycoprotein-fucosylgalactoside alpha-galactosyltransferase) (EC 2.4.1.37) (Fucosylglycoprotein 3-alpha-galactosyltransferase) (Histo-blood group B transferase) (B transferase) [Cleaved into: Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase soluble form] 2.434 1 Q9NY01_HUMAN nil 2.329 1 DNL1_HUMAN nil 2.284 1 ADA33_HUMAN Disintegrin and metalloproteinase domain-containing protein 33 (ADAM 33) (EC 3.4.24.-) 2.188 1 INSR_HUMAN Insulin receptor (IR) (EC 2.7.10.1) (CD antigen CD220) [Cleaved into: Insulin receptor subunit alpha, Insulin receptor subunit beta] 2.188 3 IGF1R_HUMAN Insulin-like growth factor 1 receptor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD antigen CD221) [Cleaved into: Insulin-like growth factor 1 receptor alpha chain, Insulin-like growth factor 1 receptor beta chain] 2.102 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 2.102 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 2.083 1 TSP1_HUMAN Thrombospondin-1 2.026 1 ROCK1_HUMAN Rho-associated protein kinase 1 (EC 2.7.11.1) (Rho-associated, coiled-coil-containing protein kinase 1) (p160 ROCK-1) (p160ROCK) (Renal carcinoma antigen NY-REN-35) 2.01 1 PSB1_HUMAN Proteasome subunit beta type-1 (EC 3.4.25.1) (Proteasome component C5) (Macropain subunit C5) (Multicatalytic endopeptidase complex subunit C5) (Proteasome gamma chain) 2.01 1 PSB2_HUMAN Proteasome subunit beta type-2 (EC 3.4.25.1) (Proteasome component C7-I) (Macropain subunit C7-I) (Multicatalytic endopeptidase complex subunit C7-I) 2.01 1 PSB5_HUMAN Proteasome subunit beta type-5 (EC 3.4.25.1) (Proteasome epsilon chain) (Macropain epsilon chain) (Multicatalytic endopeptidase complex epsilon chain) (Proteasome subunit X) (Proteasome chain 6) (Proteasome subunit MB1) 1.991 4 HXK1_HUMAN Hexokinase-1 (EC 2.7.1.1) (Hexokinase type I) (HK I) (Brain form hexokinase) 1.991 1 HXK4_HUMAN Glucokinase (EC 2.7.1.2) (Hexokinase type IV) (HK IV) (Hexokinase-4) (HK4) (Hexokinase-D) 1.989 1 O43923_HUMAN Metalloproteinase 1.888 1 P85A_HUMAN Phosphatidylinositol 3-kinase regulatory subunit alpha (PtdIns-3-kinase regulatory subunit alpha) (PI3-kinase regulatory subunit alpha) (PI3K regulatory subunit alpha) (Phosphatidylinositol 3-kinase 85 kDa regulatory subunit alpha) (PtdIns-3-kinase regulatory subunit p85-alpha) (PI3-kinase subunit p85-alpha) 1.863 1 MEFV_HUMAN Pyrin (Marenostrin) 1.851 8 DTYMK_HUMAN nil 1.848 6 ATPD_HUMAN ATP synthase subunit delta, mitochondrial (F-ATPase delta subunit) 1.716 1 BGLR_HUMAN Beta-glucuronidase (EC 3.2.1.31) (Beta-G1) 1.7 1 CSKP_HUMAN Peripheral plasma membrane protein CASK (hCASK) (EC 2.7.11.1) (Calcium/calmodulin-dependent serine protein kinase) (Protein lin-2 homolog) 1.685 1 P3C2A_HUMAN Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha (PtdIns-3-kinase C2 subunit alpha) (PI3K-C2-alpha) (EC 2.7.1.154) (Phosphoinositide 3-kinase-C2-alpha) 1.667 7 NU1M_HUMAN NADH-ubiquinone oxidoreductase chain 1 (EC 1.6.5.3) (NADH dehydrogenase subunit 1) 1.661 2 KPCA_HUMAN Protein kinase C alpha type (PKC-alpha) (PKC-A) (EC 2.7.11.13) 1.661 1 KPCB_HUMAN Protein kinase C beta type (PKC-beta) (PKC-B) (EC 2.7.11.13) 1.626 3 IFNB_HUMAN Interferon beta (IFN-beta) (Fibroblast interferon) 1.574 2 PK3CG_HUMAN Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (PtdIns-3-kinase subunit gamma) (PI3-kinase subunit gamma) (PI3K-gamma) (EC 2.7.1.153) (Phosphatidylinositol-4,5-bisphosphate 3-kinase 110 kDa catalytic subunit gamma) (PtdIns-3-kinase subunit p110-gamma) (p120-PI3K) 1.491 3 AGAL_HUMAN Alpha-galactosidase A (EC 3.2.1.22) (Alpha-D-galactoside galactohydrolase) (Alpha-D-galactosidase A) (Melibiase) (Agalsidase) 1.487 3 KPCT_HUMAN Protein kinase C theta type (EC 2.7.11.13) (nPKC-theta) 1.476 1 ITB4_HUMAN Integrin beta-4 (GP150) (CD antigen CD104) 1.469 1 CRAL_HUMAN nil 1.469 1 S14L4_HUMAN SEC14-like protein 4 (Tocopherol-associated protein 3) 1.469 2 S14L2_HUMAN SEC14-like protein 2 (Alpha-tocopherol-associated protein) (TAP) (hTAP) (Supernatant protein factor) (SPF) (Squalene transfer protein) 1.469 1 S14L3_HUMAN SEC14-like protein 3 (Tocopherol-associated protein 2) 1.469 2 TTPA_HUMAN Alpha-tocopherol transfer protein (Alpha-TTP) 1.46 3 AKT1_HUMAN RAC-alpha serine/threonine-protein kinase (EC 2.7.11.1) (RAC-PK-alpha) (Protein kinase B) (PKB) (Proto-oncogene c-Akt) 1.444 1 GEPH_HUMAN Gephyrin [Includes: Molybdopterin adenylyltransferase (MPT adenylyltransferase) (EC 2.7.7.n5) (Domain G), Molybdopterin molybdenumtransferase (MPT Mo-transferase) (EC 2.-.-.-) (Domain E)] 1.406 2 SMS_HUMAN Somatostatin (Growth hormone release-inhibiting factor) [Cleaved into: Somatostatin-28, Somatostatin-14] 1.396 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 1.396 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 1.382 1 DAPP1_HUMAN Dual adapter for phosphotyrosine and 3-phosphotyrosine and 3-phosphoinositide (hDAPP1) (B-cell adapter molecule of 32 kDa) (B lymphocyte adapter protein Bam32) 1.364 1 KS6A5_HUMAN Ribosomal protein S6 kinase alpha-5 (S6K-alpha-5) (EC 2.7.11.1) (Nuclear mitogen- and stress-activated protein kinase 1) (90 kDa ribosomal protein S6 kinase 5) (RSK-like protein kinase) (RSKL) 1.361 1 MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (EC 6.3.2.-) (p53-binding protein Mdm2) (Oncoprotein Mdm2) (Double minute 2 protein) (Hdm2) 1.36 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 1.36 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 1.36 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 1.313 1 MAP2_HUMAN Microtubule-associated protein 2 (MAP-2) 1.31 2 ZA2G_HUMAN Zinc-alpha-2-glycoprotein (Zn-alpha-2-glycoprotein) (Zn-alpha-2-GP) 1.296 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) 1.286 1 TRXR1_HUMAN Thioredoxin reductase 1, cytoplasmic (TR) (EC 1.8.1.9) (Thioredoxin reductase TR1) (KM-102-derived reductase-like factor) (Gene associated with retinoic and interferon-induced mortality 12 protein) (Gene associated with retinoic and IFN-induced mortality 12 protein) (GRIM-12) 1.285 1 JAK2_HUMAN Tyrosine-protein kinase JAK2 (EC 2.7.10.2) (Janus kinase 2) (JAK-2) 1.285 2 KSYK_HUMAN Tyrosine-protein kinase SYK (EC 2.7.10.2) (Spleen tyrosine kinase) 1.285 1 ZAP70_HUMAN Tyrosine-protein kinase ZAP-70 (EC 2.7.10.2) (70 kDa zeta-associated protein) (Syk-related tyrosine kinase) #### component 34: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.252 1 SUB42 >= 1 K 0.158 2 SUB848 OC1CC(N)CC1 0.158 64 SUB228 >= 1 any ring size 8 0.14 3 SUB52 >= 1 Al 0.135 32 SUB230 >= 1 saturated or aromatic nitrogen-containing ring size 8 0.133 46 SUB231 >= 1 saturated or aromatic heteroatom-containing ring size 8 0.101 5 SUB869 OC1C(N)CCC1 0.101 3 SUB37 >= 8 S 0.099 27 SUB409 O(~H)(~S) 0.095 201 SUB704 O-C-C-C-C-C(N)-C 0.093 190 SUB460 S(=O)(=O) 0.091 195 SUB459 S(-O)(=O) 0.09 25 SUB737 Cc1cc(S)ccc1 0.085 27 SUB800 CC1CC(S)CCC1 0.083 10 SUB36 >= 4 S 0.083 12 SUB867 OC1C(O)CCC1 0.076 54 SUB718 Cc1ccc(Cl)cc1 0.074 13 SUB190 >= 2 unsaturated non-aromatic carbon-only ring size 6 0.07 1 SUB5 >= 1 Li 0.07 14 SUB677 N#C-C-C-C 0.068 9 SUB846 OC1CC(O)CC1 0.068 88 SUB365 C(~F)(:C) 0.067 59 SUB781 CC1CCC(Cl)CC1 0.064 8 SUB535 S-C:C-O 0.064 8 SUB763 Oc1c(S)cccc1 0.064 37 SUB116 >= 1 any ring size 3 0.063 9 SUB747 Sc1cc(N)ccc1 0.062 152 SUB306 N-S 0.06 175 SUB288 C-F 0.06 9 SUB826 OC1C(S)CCCC1 0.058 202 SUB194 >= 3 saturated or aromatic carbon-only ring size 6 0.058 165 SUB780 CC1CCC(N)CC1 0.058 279 SUB822 CC1C(N)CCCC1 0.058 24 SUB117 >= 1 saturated or aromatic carbon-only ring size 3 0.058 208 SUB369 C(~H)(~S) 0.058 13 SUB843 CC1CC(N)CC1 0.057 10 SUB810 SC1CC(N)CCC1 0.055 179 SUB458 S(-C)(=O) 0.055 179 SUB415 S(~C)(~O) 0.054 730 SUB693 O=C-C-C-C-C-C 0.053 176 SUB24 >= 1 F 0.053 11 SUB530 Cl-C-C-Cl 0.053 11 SUB774 Clc1c(Cl)cccc1 0.053 11 SUB527 Cl-C:C-Cl 0.053 11 SUB837 ClC1C(Cl)CCCC1 0.052 621 SUB147 >= 1 saturated or aromatic heteroatom-containing ring size 5 0.052 1317 SUB709 C-C(C)-C-C 0.051 13 SUB132 >= 1 saturated or aromatic nitrogen-containing ring size 4 0.051 1605 SUB287 C-O 0.05 1 SUB7 >= 1 B 0.05 1 SUB275 B-C 0.05 1 SUB277 B-O 0.049 4 SUB584 Cl-C:C-O-C 0.049 7 SUB96 >= 1 Hg 0.049 5 SUB670 Cl-C:C-C=O 0.049 20 SUB764 Oc1c(N)cccc1 0.048 185 SUB350 C(~C)(~H)(~S) 0.048 149 SUB801 CC1CC(N)CCC1 0.048 3 SUB305 N-P 0.047 411 SUB598 O=C-C-C:C 0.047 70 SUB481 C:S:C-C 0.046 418 SUB34 >= 1 S 0.046 74 SUB631 O-C:C-O-C 0.046 20 SUB569 N#C-C-C 0.046 230 SUB151 >= 2 any ring size 5 0.045 37 SUB632 O-C:C-O-[#1] 0.045 21 SUB430 C(#N)(-C) 0.045 49 SUB514 S:C:C-[#1] 0.045 269 SUB581 O=C-C-C-N 0.045 1265 SUB711 C-C-C(C)-C-C 0.044 556 SUB181 >= 1 saturated or aromatic nitrogen-containing ring size 6 0.044 1 SUB313 O-Al 0.044 795 SUB144 >= 1 any ring size 5 0.042 1095 SUB357 C(~C)(:C)(:C) 0.042 25 SUB420 C#N 0.042 11 SUB208 >= 5 saturated or aromatic carbon-only ring size 6 0.041 169 SUB154 >= 2 saturated or aromatic heteroatom-containing ring size 5 0.041 401 SUB683 O-C-C-C-C-N 0.041 1 SUB99 >= 1 Bi 0.041 23 SUB512 S=C-N-[#1] 0.041 196 SUB250 >= 1 saturated or aromatic carbon-only ring size 10 0.041 205 SUB633 C-C-O-C:C 0.041 205 SUB621 C:C-O-C-C 0.041 679 SUB705 O=C-C-C-C-C-C-C 0.041 1267 SUB710 C-C(C)-C-C-C 0.04 235 SUB712 C-C(C)(C)-C-C 0.039 24 SUB475 S:C:C:N 0.039 242 SUB335 C(~C)(~C)(~C)(~C) 0.038 164 SUB466 O=S-C-C 0.038 160 SUB338 C(~C)(~C)(~C)(~O) 0.038 131 SUB625 O=C-C:C-N 0.037 15 SUB835 NC1C(Cl)CCCC1 0.037 673 SUB182 >= 1 saturated or aromatic heteroatom-containing ring size 6 0.037 940 SUB608 N-C-C-C:C 0.037 15 SUB772 Nc1c(Cl)cccc1 0.037 31 SUB160 >= 3 saturated or aromatic nitrogen-containing ring size 5 0.036 13 SUB467 N#C-C=C 0.036 386 SUB531 N:C-C:C 0.036 2 SUB744 Oc1cc(Cl)ccc1 0.036 2 SUB807 OC1CC(Cl)CCC1 # positive weight on protein domain 0.214 14 PF00324 Amino acid permease 0.192 2 PF03522 K-Cl Co-transporter type 1 (KCC1), 0.177 1 PF00704 Glycosyl hydrolases family 18 0.177 1 PF01607 Chitin binding Peritrophin-A domain 0.167 3 PF08403 Amino acid permease N-terminal 0.153 1 PF08035 Opioids neuropeptide 0.153 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.153 1 PF00976 Corticotropin ACTH domain 0.119 1 PF00097 Zinc finger, C3HC4 type (RING finger), 0.108 3 PF08702 Fibrinogen alpha/beta chain family 0.108 3 PF00147 Fibrinogen beta and gamma chains, C-terminal globular domain 0.102 2 PF00273 Serum albumin family 0.09 3 PF00459 Inositol monophosphatase family 0.089 3 PF00227 Proteasome subunit 0.081 5 PF00625 Guanylate kinase 0.079 2 PF00989 PAS fold 0.077 3 PF01459 Eukaryotic porin 0.074 3 PF00167 Fibroblast growth factor 0.074 2 PF00405 Transferrin 0.073 3 PF00027 Cyclic nucleotide-binding domain 0.068 1 PF00581 Rhodanese-like domain 0.068 1 PF06617 M-phase inducer phosphatase 0.068 18 PF00017 SH2 domain 0.063 5 PF02785 Biotin carboxylase C-terminal domain 0.063 1 PF01735 Lysophospholipase catalytic domain 0.061 1 PF12160 Fibrinogen alpha C domain 0.06 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.058 11 PF00018 SH3 domain 0.057 4 PF00757 Furin-like cysteine rich region 0.057 6 PF00364 Biotin-requiring enzyme 0.057 4 PF01030 Receptor L domain 0.057 2 PF01048 Phosphorylase superfamily 0.056 9 PF00497 Bacterial extracellular solute-binding proteins, family 3 0.056 3 PF10565 N-methyl D-aspartate receptor 2B3 C-terminus 0.055 4 PF01039 Carboxyl transferase domain 0.054 1 PF00514 Armadillo/beta-catenin-like repeat 0.053 6 PF02786 Carbamoyl-phosphate synthase L chain, ATP binding domain 0.053 6 PF00289 Carbamoyl-phosphate synthase L chain, N-terminal domain 0.052 2 PF01234 NNMT/PNMT/TEMT family 0.051 43 PF00069 Protein kinase domain 0.049 1 PF03477 ATP cone domain 0.049 1 PF00317 Ribonucleotide reductase, all-alpha domain 0.049 1 PF02867 Ribonucleotide reductase, barrel domain 0.048 4 PF00211 Adenylate and Guanylate cyclase catalytic domain 0.047 4 PF00229 TNF(Tumour Necrosis Factor), family 0.047 1 PF01160 Vertebrate endogenous opioids neuropeptide 0.047 8 PF00079 Serpin (serine protease inhibitor), 0.044 1 PF00533 BRCA1 C Terminus (BRCT), domain 0.044 1 PF05406 WGR domain 0.044 1 PF08063 PADR1 (NUC008), domain 0.044 1 PF00644 Poly(ADP-ribose), polymerase catalytic domain 0.044 8 PF06512 Sodium ion transport-associated 0.044 1 PF02877 Poly(ADP-ribose), polymerase, regulatory domain 0.042 2 PF02214 K+ channel tetramerisation domain 0.041 1 PF00918 Gastrin/cholecystokinin family 0.04 2 PF08919 F-actin binding 0.04 1 PF02161 Progesterone receptor 0.04 4 PF00194 Eukaryotic-type carbonic anhydrase 0.039 2 PF08326 Acetyl-CoA carboxylase, central region 0.039 1 PF01437 Plexin repeat 0.039 1 PF01403 Sema domain 0.039 1 PF01833 IPT/TIG domain 0.039 31 PF01094 Receptor family ligand binding region 0.037 9 PF00209 Sodium:neurotransmitter symporter family 0.037 18 PF00060 Ligand-gated ion channel 0.037 27 PF00089 Trypsin 0.036 1 PF02180 Bcl-2 homology region 4 0.036 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.034 1 PF02823 ATP synthase, Delta/Epsilon chain, beta-sandwich domain 0.034 1 PF06327 Domain of Unknown Function (DUF1053), 0.033 6 PF08763 Voltage gated calcium channel IQ domain 0.033 1 PF01404 Ephrin receptor ligand binding domain 0.033 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.033 1 PF00536 SAM domain (Sterile alpha motif), 0.033 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.033 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.032 2 PF04622 ERG2 and Sigma1 receptor like protein 0.031 2 PF00854 POT family 0.031 1 PF01208 Uroporphyrinogen decarboxylase (URO-D), 0.031 2 PF00145 C-5 cytosine-specific DNA methylase 0.03 1 PF02436 Conserved carboxylase domain 0.03 1 PF00146 NADH dehydrogenase 0.03 4 PF00042 Globin 0.03 1 PF01369 Sec7 domain 0.029 1 PF01731 Arylesterase 0.029 2 PF00474 Sodium:solute symporter family 0.028 6 PF00051 Kringle domain 0.028 1 PF02237 Biotin protein ligase C terminal domain 0.027 1 PF01429 Methyl-CpG binding domain 0.027 2 PF03099 Biotin/lipoate A/B protein ligase family 0.027 1 PF02173 pKID domain 0.027 1 PF02828 L27 domain 0.027 1 PF03453 MoeA N-terminal region (domain I and II), 0.027 1 PF00994 Probable molybdopterin binding domain 0.027 1 PF03454 MoeA C-terminal region (domain IV), 0.026 2 PF00792 Phosphoinositide 3-kinase C2 0.026 1 PF02159 Oestrogen receptor 0.026 5 PF00112 Papain family cysteine protease 0.026 1 PF02060 Slow voltage-gated potassium channel 0.026 2 PF00794 PI3-kinase family, ras-binding domain # high scoring drugs 15.311 6 24015 potassium chloride 11.785 1 5287668 (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methyleneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 11.657 1 5287673 (3aR,4R,5R,6R,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 8.621 4 6398525 aluminum; [(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4S,5R)-3,4,5-trisulfooxy-2-(sulfooxymethyl)tetrahydrofuran-2-yl]oxy-tetrahydropyran-4-yl] hydrogen sulfate; icosahydrate 7.827 3 5359268 aluminum 7.536 4 3278 2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid 7.368 5 28486 lithium(1+) 7.13 1 4849 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid 6.993 3 93860 [(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid 6.839 5 2471 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid 6.436 2 208908 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine 6.386 2 40400 renorphine 6.386 4 26644 renorphine 5.987 3 16683036 (2-aminoacetyl)oxyaluminum dihydrate 5.793 0 24485 diiodomercury 5.567 6 24083 magnesium sulfate 5.538 4 129211 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide 5.464 8 26721 rphine 5.294 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 5.279 1 3035817 pound K-252a 4.993 1 888 magnesium(2+) 4.889 1 4369524 5-(4,4-dimethyl-2-thioxo-1H-3,1-benzoxazin-6-yl)-1-methyl-pyrrole-2-carbonitrile 4.875 4 5360515 trexone 4.789 1 9864 cyanamide 4.736 3 5360630 buphine 4.628 2 5359421 ydromorphine 4.539 1 447873 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 4.529 1 445840 1-[(9bR)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-(2-pyridyl)urea 4.508 2 68617 (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-tetralin-1-amine 4.426 1 172469 1-amino-4-[4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid 4.412 1 4369103 (4R)-4-hydroxy-1,1-dioxo-2-(2-thienylmethyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 4.31 2 6860 methylmercury(1+) 4.261 1 2732 2-chloro-5-(1-hydroxy-3-oxo-isoindolin-1-yl)benzenesulfonamide 4.199 1 121938 8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine 4.129 3 5284570 romorphone 4.107 3 5288826 phine 4.105 3 56069 (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-propanamide 4.019 1 50192 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetoxy-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate 3.967 5 3341 6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol 3.927 0 24466 5-(3,4-dichlorophenyl)-6-methyl-pyrimidine-2,4-diamine 3.875 3 5284569 ydrocodeinone 3.863 1 5330608 4-[[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino]benzenesulfonamide 3.849 2 441290 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-(1-allylpyrrolidin-1-ium-1-yl)-3-hydroxy-10,13-dimethyl-2-morpholino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate 3.811 1 1176 urea 3.764 1 5284604 morphone 3.76 3 5284371 eine 3.76 1 5359271 ylmorphine 3.756 1 23576 metaphanum 3.743 1 657038 3-(4-chlorophenyl)quinoxaline-5-carboxamide 3.73 4 5284596 oxone 3.724 5 6307 7-chloro-2-ethyl-4-oxo-2,3-dihydro-1H-quinazoline-6-sulfonamide 3.704 12 44259 urosporine 3.699 2 54385 (3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenyl-piperidine-4-carboxylic acid 3.697 1 145068 nitric oxide 3.686 2 3826 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid 3.677 2 4170 7-chloro-2-methyl-3-(o-tolyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide 3.665 1 6323452 hylnaloxonium 3.662 9 171548 5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoic acid 3.642 4 3475 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(p-tolylsulfonyl)urea 3.598 3 5361092 orphanol 3.589 1 60780 orelbine 3.563 5 284 formic acid 3.56 1 1387 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide 3.548 1 445443 zinc trihydrate 3.506 3 5284603 codone 3.5 1 11668 ethanesulfonic acid 3.491 1 1003 dihydrogen phosphate 3.489 0 440567 2-[4-[(3R,5S,7R,12S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid 3.455 1 3520 guanidine 3.45 1 4995 [hydroxy(oxido)phosphoryl] hydrogen phosphate 3.384 2 3702 4-chloro-N-(2-methylindolin-1-yl)-3-sulfamoyl-benzamide 3.354 1 43592 (6R,7R)-7-[(2-hydroxy-2-phenyl-acetyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 3.348 1 2771 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile 3.348 1 146570 (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile 3.339 4 1986 N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide 3.328 2 5281040 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid 3.326 2 3440 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid 3.297 1 446277 N-[(2S)-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide 3.297 1 446276 N-[(2R)-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide 3.269 0 123606 N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine 3.236 1 27350 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetoxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate dibromide 3.228 2 656583 lostane 3.174 0 4440 N-methyl-2-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]ethanesulfonamide 3.17 1 5359272 orphanol 3.157 1 5289321 (3Z)-3-[(3S)-3-hydroxy-3-methyl-indolin-2-ylidene]-5-[(4-hydroxy-1-piperidyl)sulfonyl]indolin-2-one 3.142 1 13505 ethyl 1-(3-cyano-3,3-diphenyl-propyl)-4-phenyl-piperidine-4-carboxylate 3.136 2 5359371 allorphan 3.126 1 72271 7-Hydroxystaurosporine 3.101 1 449096 4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid 3.067 0 5358 1-[3-(2-dimethylaminoethyl)-1H-indol-5-yl]-N-methyl-methanesulfonamide 3.003 1 3657 hydroxyurea 2.999 1 5496599 N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoyl-benzamide 2.96 5 5360696 tromethorphan 2.938 1 3154 4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 2.938 1 5284549 (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 2.925 7 3518 2-[2-(azocan-1-yl)ethyl]guanidine 2.889 1 5288859 (4S,6S)-6-methyl-4-(methylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 2.881 1 60464 5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid 2.859 0 77993 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole 2.819 1 60795 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one # high scoring proteins 17.371 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 13.445 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) 9.081 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 7.33 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 7.33 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 7.034 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 5.846 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 5.846 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 5.846 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 5.69 1 COA1_HUMAN nil 5.69 1 COA2_HUMAN nil 5.592 4 RIR1_HUMAN Ribonucleoside-diphosphate reductase large subunit (EC 1.17.4.1) (Ribonucleoside-diphosphate reductase subunit M1) (Ribonucleotide reductase large subunit) 5.206 2 PYC_HUMAN Pyruvate carboxylase, mitochondrial (EC 6.4.1.1) (Pyruvic carboxylase) (PCB) 5.139 3 MPIP2_HUMAN M-phase inducer phosphatase 2 (EC 3.1.3.48) (Dual specificity phosphatase Cdc25B) 4.922 3 TRI13_HUMAN Tripartite motif-containing protein 13 (Ret finger protein 2) (Putative tumor suppressor RFP2) (Leukemia-associated protein 5) (B-cell chronic lymphocytic leukemia tumor suppressor Leu5) (RING finger protein 77) 4.735 1 FIBG_HUMAN Fibrinogen gamma chain 4.735 1 FIBB_HUMAN Fibrinogen beta chain [Cleaved into: Fibrinopeptide B] 4.472 1 MET_HUMAN Hepatocyte growth factor receptor (HGF receptor) (EC 2.7.10.1) (Scatter factor receptor) (SF receptor) (HGF/SF receptor) (Tyrosine-protein kinase Met) (Proto-oncogene c-Met) 3.882 15 KCNH2_HUMAN Potassium voltage-gated channel subfamily H member 2 (Voltage-gated potassium channel subunit Kv11.1) (Ether-a-go-go-related gene potassium channel 1) (Ether-a-go-go-related protein 1) (Eag-related protein 1) (ERG-1) (hERG-1) (hERG1) (H-ERG) (Eag homolog) 3.882 1 KCNH6_HUMAN Potassium voltage-gated channel subfamily H member 6 (Voltage-gated potassium channel subunit Kv11.2) (Ether-a-go-go-related gene potassium channel 2) (Ether-a-go-go-related protein 2) (Eag-related protein 2) (ERG-2) (hERG-2) (hERG2) 3.601 1 MCCA_HUMAN Methylcrotonoyl-CoA carboxylase subunit alpha, mitochondrial (MCCase subunit alpha) (EC 6.4.1.4) (3-methylcrotonyl-CoA carboxylase 1) (3-methylcrotonyl-CoA:carbon dioxide ligase subunit alpha) (3-methylcrotonyl-CoA carboxylase biotin-containing subunit) 3.601 1 PCCA_HUMAN Propionyl-CoA carboxylase alpha chain, mitochondrial (PCCase subunit alpha) (EC 6.4.1.3) (Propanoyl-CoA:carbon dioxide ligase subunit alpha) 3.439 1 CSKP_HUMAN Peripheral plasma membrane protein CASK (hCASK) (EC 2.7.11.1) (Calcium/calmodulin-dependent serine protein kinase) (Protein lin-2 homolog) 3.074 1 GEPH_HUMAN Gephyrin [Includes: Molybdopterin adenylyltransferase (MPT adenylyltransferase) (EC 2.7.7.n5) (Domain G), Molybdopterin molybdenumtransferase (MPT Mo-transferase) (EC 2.-.-.-) (Domain E)] 2.874 2 DPOLA_HUMAN DNA polymerase alpha catalytic subunit (EC 2.7.7.7) (DNA polymerase alpha catalytic subunit p180) 2.835 2 EPHA2_HUMAN Ephrin type-A receptor 2 (EC 2.7.10.1) (Tyrosine-protein kinase receptor ECK) (Epithelial cell kinase) 2.768 5 BCL2_HUMAN Apoptosis regulator Bcl-2 2.745 59 ALBU_HUMAN Serum albumin 2.572 8 PA24A_HUMAN Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase), Lysophospholipase (EC 3.1.1.5)] 2.545 6 NMDE1_HUMAN Glutamate [NMDA] receptor subunit epsilon-1 (N-methyl D-aspartate receptor subtype 2A) (NMDAR2A) (NR2A) (hNR2A) 2.545 6 NMDE2_HUMAN Glutamate [NMDA] receptor subunit epsilon-2 (N-methyl D-aspartate receptor subtype 2B) (NMDAR2B) (NR2B) (N-methyl-D-aspartate receptor subunit 3) (hNR3) (NR3) 2.545 4 NMDE3_HUMAN Glutamate [NMDA] receptor subunit epsilon-3 (N-methyl D-aspartate receptor subtype 2C) (NMDAR2C) (NR2C) 2.539 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 2.492 1 INSR_HUMAN Insulin receptor (IR) (EC 2.7.10.1) (CD antigen CD220) [Cleaved into: Insulin receptor subunit alpha, Insulin receptor subunit beta] 2.492 3 IGF1R_HUMAN Insulin-like growth factor 1 receptor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD antigen CD221) [Cleaved into: Insulin-like growth factor 1 receptor alpha chain, Insulin-like growth factor 1 receptor beta chain] 2.352 2 ABL2_HUMAN Tyrosine-protein kinase ABL2 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 2) (Abelson-related gene protein) (Tyrosine-protein kinase ARG) 2.352 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 2.344 1 P3C2A_HUMAN Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha (PtdIns-3-kinase C2 subunit alpha) (PI3K-C2-alpha) (EC 2.7.1.154) (Phosphoinositide 3-kinase-C2-alpha) 2.321 1 KCNH7_HUMAN Potassium voltage-gated channel subfamily H member 7 (Voltage-gated potassium channel subunit Kv11.3) (Ether-a-go-go-related gene potassium channel 3) (Ether-a-go-go-related protein 3) (Eag-related protein 3) (ERG-3) (hERG-3) 2.289 1 STAT1_HUMAN Signal transducer and activator of transcription 1-alpha/beta (Transcription factor ISGF-3 components p91/p84) 2.289 1 STA5B_HUMAN Signal transducer and activator of transcription 5B 2.258 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 2.205 2 ADCY7_HUMAN Adenylate cyclase type 7 (EC 4.6.1.1) (Adenylate cyclase type VII) (ATP pyrophosphate-lyase 7) (Adenylyl cyclase 7) 2.181 1 BAT1_HUMAN B(0,+)-type amino acid transporter 1 (B(0,+)AT) (Glycoprotein-associated amino acid transporter b0,+AT1) (Solute carrier family 7 member 9) 2.181 3 CTR4_HUMAN Cationic amino acid transporter 4 (CAT-4) (CAT4) (Solute carrier family 7 member 4) 2.181 3 CTR1_HUMAN High affinity cationic amino acid transporter 1 (CAT-1) (CAT1) (System Y+ basic amino acid transporter) (Solute carrier family 7 member 1) (Ecotropic retroviral leukemia receptor homolog) (Ecotropic retrovirus receptor homolog) (ERR) 2.181 1 S12A7_HUMAN Solute carrier family 12 member 7 (Electroneutral potassium-chloride cotransporter 4) (K-Cl cotransporter 4) 2.181 2 CTR2_HUMAN Low affinity cationic amino acid transporter 2 (CAT-2) (CAT2) (Solute carrier family 7 member 2) 2.181 3 CTR3_HUMAN Cationic amino acid transporter 3 (CAT-3) (Cationic amino acid transporter y+) (Solute carrier family 7 member 3) 2.181 2 S12A5_HUMAN Solute carrier family 12 member 5 (Electroneutral potassium-chloride cotransporter 2) (K-Cl cotransporter 2) (hKCC2) (Neuronal K-Cl cotransporter) 2.181 3 XCT_HUMAN Cystine/glutamate transporter (Amino acid transport system xc-) (xCT) (Solute carrier family 7 member 11) (Calcium channel blocker resistance protein CCBR1) 2.181 3 LAT2_HUMAN Large neutral amino acids transporter small subunit 2 (L-type amino acid transporter 2) (hLAT2) (Solute carrier family 7 member 8) 2.178 2 ERBB2_HUMAN Receptor tyrosine-protein kinase erbB-2 (EC 2.7.10.1) (p185erbB2) (Proto-oncogene c-ErbB-2) (Proto-oncogene Neu) (Tyrosine kinase-type cell surface receptor HER2) (Metastatic lymph node gene 19 protein) (MLN 19) (CD antigen CD340) 2.178 5 EGFR_HUMAN Epidermal growth factor receptor (EC 2.7.10.1) (Receptor tyrosine-protein kinase erbB-1) (Proto-oncogene c-ErbB-1) 2.111 2 PK3CG_HUMAN Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (PtdIns-3-kinase subunit gamma) (PI3-kinase subunit gamma) (PI3K-gamma) (EC 2.7.1.153) (Phosphatidylinositol-4,5-bisphosphate 3-kinase 110 kDa catalytic subunit gamma) (PtdIns-3-kinase subunit p110-gamma) (p120-PI3K) 2.086 3 APAF_HUMAN Apoptotic protease-activating factor 1 (APAF-1) 2.057 1 CTNB1_HUMAN Catenin beta-1 (Beta-catenin) 1.982 3 TRFL_HUMAN Lactotransferrin (Lactoferrin) (EC 3.4.21.-) (Talalactoferrin) [Cleaved into: Kaliocin-1, Lactoferroxin-A, Lactoferroxin-B, Lactoferroxin-C] 1.982 3 TRFE_HUMAN Serotransferrin (Transferrin) (Siderophilin) (Beta-1 metal-binding globulin) 1.977 2 IMPA1_HUMAN Inositol monophosphatase 1 (IMPase 1) (IMP 1) (EC 3.1.3.25) (Inositol-1(or 4)-monophosphatase 1) (Lithium-sensitive myo-inositol monophosphatase A1) 1.977 1 IMPA2_HUMAN Inositol monophosphatase 2 (IMPase 2) (IMP 2) (EC 3.1.3.25) (Inositol-1(or 4)-monophosphatase 2) (Myo-inositol monophosphatase A2) 1.977 1 INPP_HUMAN Inositol polyphosphate 1-phosphatase (IPPase) (IPP) (EC 3.1.3.57) 1.958 1 PSB5_HUMAN Proteasome subunit beta type-5 (EC 3.4.25.1) (Proteasome epsilon chain) (Macropain epsilon chain) (Multicatalytic endopeptidase complex epsilon chain) (Proteasome subunit X) (Proteasome chain 6) (Proteasome subunit MB1) 1.958 1 PSB2_HUMAN Proteasome subunit beta type-2 (EC 3.4.25.1) (Proteasome component C7-I) (Macropain subunit C7-I) (Multicatalytic endopeptidase complex subunit C7-I) 1.958 1 PSB1_HUMAN Proteasome subunit beta type-1 (EC 3.4.25.1) (Proteasome component C5) (Macropain subunit C5) (Multicatalytic endopeptidase complex subunit C5) (Proteasome gamma chain) 1.831 1 BTK_HUMAN Tyrosine-protein kinase BTK (EC 2.7.10.2) (Bruton tyrosine kinase) (Agammaglobulinaemia tyrosine kinase) (ATK) (B-cell progenitor kinase) (BPK) 1.831 1 ITK_HUMAN Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) (T-cell-specific kinase) (Tyrosine-protein kinase Lyk) (Kinase EMT) 1.79 1 PDYN_HUMAN Proenkephalin-B (Beta-neoendorphin-dynorphin) (Preprodynorphin) [Cleaved into: Alpha-neoendorphin, Beta-neoendorphin, Big dynorphin (Big Dyn), Dynorphin A(1-17) (Dynorphin A) (Dyn-A17), Dynorphin A(1-13), Dynorphin A(1-8), Leu-enkephalin, Rimorphin (Dynorphin B) (Dyn-B) (Dynorphin B(1-13)), Leumorphin (Dynorphin B-29)] 1.766 1 BPL1_HUMAN Biotin--protein ligase (EC 6.3.4.-) (Biotin apo-protein ligase) [Includes: Biotin--[methylmalonyl-CoA-carboxytransferase] ligase (EC 6.3.4.9), Biotin--[propionyl-CoA-carboxylase [ATP-hydrolyzing]] ligase (EC 6.3.4.10) (Holocarboxylase synthetase) (HCS), Biotin--[methylcrotonoyl-CoA-carboxylase] ligase (EC 6.3.4.11), Biotin--[acetyl-CoA-carboxylase] ligase (EC 6.3.4.15)] 1.72 5 DNMT1_HUMAN DNA (cytosine-5)-methyltransferase 1 (Dnmt1) (EC 2.1.1.37) (MCMT) (DNA methyltransferase HsaI) (DNA MTase HsaI) (M.HsaI) (CXXC-type zinc finger protein 9) 1.694 1 ROCK1_HUMAN Rho-associated protein kinase 1 (EC 2.7.11.1) (Rho-associated, coiled-coil-containing protein kinase 1) (p160 ROCK-1) (p160ROCK) (Renal carcinoma antigen NY-REN-35) 1.684 1 VDAC1_HUMAN Voltage-dependent anion-selective channel protein 1 (VDAC-1) (hVDAC1) (Outer mitochondrial membrane protein porin 1) (Plasmalemmal porin) (Porin 31HL) (Porin 31HM) 1.684 1 VDAC3_HUMAN Voltage-dependent anion-selective channel protein 3 (VDAC-3) (hVDAC3) (Outer mitochondrial membrane protein porin 3) 1.684 1 VDAC2_HUMAN Voltage-dependent anion-selective channel protein 2 (VDAC-2) (hVDAC2) (Outer mitochondrial membrane protein porin 2) 1.629 1 GALK1_HUMAN Galactokinase (EC 2.7.1.6) (Galactose kinase) 1.621 5 FGF1_HUMAN Heparin-binding growth factor 1 (HBGF-1) (Acidic fibroblast growth factor) (aFGF) (Beta-endothelial cell growth factor) (ECGF-beta) 1.621 1 FGF4_HUMAN Fibroblast growth factor 4 (FGF-4) (Heparin secretory-transforming protein 1) (HSTF-1) (HST-1) (HST) (Transforming protein KS3) (Heparin-binding growth factor 4) (HBGF-4) 1.621 5 FGF2_HUMAN Heparin-binding growth factor 2 (HBGF-2) (Basic fibroblast growth factor) (BFGF) 1.589 1 Q9NY47_HUMAN nil 1.589 6 CAC2D_HUMAN nil 1.572 1 BCAR1_HUMAN Breast cancer anti-estrogen resistance protein 1 (CRK-associated substrate) (p130cas) (Cas scaffolding protein family member 1) 1.542 1 SCN8A_HUMAN Sodium channel protein type 8 subunit alpha (Sodium channel protein type VIII subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.6) 1.54 1 CCKN_HUMAN Cholecystokinin (CCK) [Cleaved into: Cholecystokinin-58 (CCK58), Cholecystokinin-58 desnonopeptide ((1-49)-CCK58), Cholecystokinin-39 (CCK39), Cholecystokinin-33 (CCK33), Cholecystokinin-25 (CCK25), Cholecystokinin-18 (CCK18), Cholecystokinin-12 (CCK12), Cholecystokinin-8 (CCK8), Cholecystokinin-7 (CCK7), Cholecystokinin-5 (CCK5)] 1.528 1 ACADS_HUMAN Short-chain specific acyl-CoA dehydrogenase, mitochondrial (SCAD) (EC 1.3.99.2) (Butyryl-CoA dehydrogenase) 1.528 2 ACDSB_HUMAN Short/branched chain specific acyl-CoA dehydrogenase, mitochondrial (SBCAD) (EC 1.3.99.-) (2-methyl branched chain acyl-CoA dehydrogenase) (2-MEBCAD) (2-methylbutyryl-coenzyme A dehydrogenase) (2-methylbutyryl-CoA dehydrogenase) 1.528 2 IVD_HUMAN Isovaleryl-CoA dehydrogenase, mitochondrial (IVD) (EC 1.3.99.10) 1.528 4 ACAD8_HUMAN Isobutyryl-CoA dehydrogenase, mitochondrial (EC 1.3.99.-) (Acyl-CoA dehydrogenase family member 8) (ACAD-8) (Activator-recruited cofactor 42 kDa component) (ARC42) 1.528 2 GCDH_HUMAN Glutaryl-CoA dehydrogenase, mitochondrial (GCD) (EC 1.3.99.7) 1.528 2 ACADM_HUMAN Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (MCAD) (EC 1.3.99.3) 1.517 5 MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (EC 2.4.2.28) (5'-methylthioadenosine phosphorylase) (MTA phosphorylase) (MTAPase) 1.517 12 PNPH_HUMAN Purine nucleoside phosphorylase (PNP) (EC 2.4.2.1) (Inosine phosphorylase) 1.444 4 NMDZ1_HUMAN Glutamate [NMDA] receptor subunit zeta-1 (N-methyl-D-aspartate receptor subunit NR1) (NMD-R1) 1.444 1 PRDX2_HUMAN Peroxiredoxin-2 (EC 1.11.1.15) (Thioredoxin peroxidase 1) (Thioredoxin-dependent peroxide reductase 1) (Thiol-specific antioxidant protein) (TSA) (PRP) (Natural killer cell-enhancing factor B) (NKEF-B) 1.417 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 1.408 1 LMBTL_HUMAN nil 1.389 1 NNMT_HUMAN Nicotinamide N-methyltransferase (EC 2.1.1.1) 1.389 4 PNMT_HUMAN Phenylethanolamine N-methyltransferase (PNMTase) (EC 2.1.1.28) (Noradrenaline N-methyltransferase) 1.374 2 METK2_HUMAN S-adenosylmethionine synthetase isoform type-2 (AdoMet synthetase 2) (EC 2.5.1.6) (Methionine adenosyltransferase 2) (MAT 2) (Methionine adenosyltransferase II) (MAT-II) 1.374 2 METK1_HUMAN S-adenosylmethionine synthetase isoform type-1 (AdoMet synthetase 1) (EC 2.5.1.6) (Methionine adenosyltransferase 1) (MAT 1) (Methionine adenosyltransferase I/III) (MAT-I/III) 1.369 1 CACB4_HUMAN Voltage-dependent L-type calcium channel subunit beta-4 (CAB4) (Calcium channel voltage-dependent subunit beta 4) #### component 35: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.272 20 SUB414 S(~C)(~H) 0.148 208 SUB369 C(~H)(~S) 0.14 185 SUB350 C(~C)(~H)(~S) 0.099 527 SUB572 [#1]-C-O-[#1] 0.093 418 SUB34 >= 1 S 0.092 387 SUB294 C-S 0.083 20 SUB569 N#C-C-C 0.082 21 SUB430 C(#N)(-C) 0.075 25 SUB420 C#N 0.075 14 SUB167 >= 4 saturated or aromatic nitrogen-containing ring size 5 0.075 14 SUB677 N#C-C-C-C 0.073 366 SUB354 C(~C)(~S) 0.072 13 SUB467 N#C-C=C 0.071 1033 SUB342 C(~C)(~C)(~O) 0.07 10 SUB36 >= 4 S 0.068 175 SUB288 C-F 0.068 176 SUB24 >= 1 F 0.067 8 SUB786 OC1CCC(Cl)CC1 0.067 1024 SUB13 >= 16 C 0.067 8 SUB723 Oc1ccc(Cl)cc1 0.064 688 SUB187 >= 2 saturated or aromatic carbon-only ring size 6 0.064 88 SUB365 C(~F)(:C) 0.063 96 SUB695 O=C-C-C-C-C=O 0.063 1605 SUB287 C-O 0.062 75 SUB495 O=C-C:N 0.061 860 SUB347 C(~C)(~H)(~O) 0.06 32 SUB165 >= 4 any ring size 5 0.058 25 SUB168 >= 4 saturated or aromatic heteroatom-containing ring size 5 0.058 27 SUB800 CC1CC(S)CCC1 0.058 567 SUB340 C(~C)(~C)(~H)(~O) 0.057 745 SUB392 N(~C)(~C)(~C) 0.055 29 SUB610 Cl-C-C-N-C 0.055 131 SUB625 O=C-C:C-N 0.054 25 SUB737 Cc1cc(S)ccc1 0.052 637 SUB419 C=N 0.051 197 SUB694 O=C-C-C-C-C-O 0.05 206 SUB674 O=C-C=C-N 0.05 50 SUB399 N(~H)(~N) 0.05 7 SUB202 >= 4 saturated or aromatic nitrogen-containing ring size 6 0.05 1191 SUB3 >= 16 H 0.049 23 SUB215 >= 1 saturated or aromatic carbon-only ring size 7 0.048 418 SUB17 >= 4 N 0.048 40 SUB395 N(~C)(~H)(~N) 0.047 142 SUB398 N(~C)(:C)(:C) 0.047 959 SUB367 C(~H)(~O) 0.046 1179 SUB541 C-N-C-[#1] 0.046 27 SUB409 O(~H)(~S) 0.046 62 SUB158 >= 3 any ring size 5 0.045 15 SUB203 >= 4 saturated or aromatic heteroatom-containing ring size 6 0.045 1041 SUB186 >= 2 any ring size 6 0.045 44 SUB523 C-N-N-[#1] 0.044 574 SUB443 C(-C)(=N) 0.044 403 SUB540 N=C-C-[#1] 0.043 36 SUB497 N:N-C-[#1] 0.043 265 SUB696 O=C-C-C-C-C-N 0.043 433 SUB432 C(-C)(-C)(=N) 0.043 54 SUB718 Cc1ccc(Cl)cc1 0.043 15 SUB729 Nc1ccc(N)cc1 0.043 3 SUB66 >= 1 As 0.042 31 SUB160 >= 3 saturated or aromatic nitrogen-containing ring size 5 0.041 1 SUB140 >= 2 saturated or aromatic heteroatom-containing ring size 4 0.041 74 SUB468 C=N-N-C 0.041 356 SUB703 O-C-C-C-C-C-N-C 0.041 1 SUB137 >= 2 any ring size 4 0.04 1575 SUB353 C(~C)(~O) 0.039 24 SUB821 CC1C(S)CCCC1 0.039 59 SUB781 CC1CCC(Cl)CC1 0.039 65 SUB364 C(~F)(~F) 0.039 85 SUB153 >= 2 saturated or aromatic nitrogen-containing ring size 5 0.038 1727 SUB2 >= 8 H 0.038 20 SUB764 Oc1c(N)cccc1 0.038 1513 SUB417 C=C 0.038 1331 SUB391 N(~C)(~C) 0.038 1507 SUB442 C(-C)(=C) 0.038 19 SUB792 NC1CCC(N)CC1 0.037 419 SUB594 N-C-C-C-N 0.037 6 SUB218 >= 1 unsaturated non-aromatic carbon-only ring size 7 0.037 465 SUB242 >= 1 any ring size 9 0.035 169 SUB154 >= 2 saturated or aromatic heteroatom-containing ring size 5 0.035 43 SUB544 O-C:C-N 0.035 386 SUB358 C(~C)(:C)(:N) 0.034 22 SUB758 Cc1c(S)cccc1 0.034 190 SUB460 S(=O)(=O) 0.034 260 SUB439 C(-C)(-N)(=N) 0.033 736 SUB698 C-C-C-C-C-C(C)-C 0.033 817 SUB450 C(-N)(=C) 0.033 1009 SUB407 O(~C)(~H) 0.033 21 SUB753 Clc1cc(Cl)ccc1 0.033 212 SUB643 O-C-C-C=O 0.033 21 SUB816 ClC1CC(Cl)CCC1 0.033 107 SUB516 N-N-C-C 0.033 97 SUB25 >= 2 F 0.033 212 SUB582 O=C-C-C-O 0.033 1680 SUB19 >= 1 O 0.032 62 SUB645 C-C=N-N-C 0.032 39 SUB827 OC1C(N)CCCC1 0.032 119 SUB301 N-N 0.031 14 SUB707 O=C-C-C-C-C(=O)-C 0.031 49 SUB161 >= 3 saturated or aromatic heteroatom-containing ring size 5 0.03 722 SUB438 C(-C)(-N)(=C) # positive weight on protein domain 0.155 19 PF02798 Glutathione S-transferase, N-terminal domain 0.153 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.152 18 PF00043 Glutathione S-transferase, C-terminal domain 0.152 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.147 2 PF00989 PAS fold 0.139 2 PF01048 Phosphorylase superfamily 0.138 1 PF00303 Thymidylate synthase 0.128 1 PF03073 TspO/MBR family 0.127 3 PF00027 Cyclic nucleotide-binding domain 0.107 1 PF12497 Estrogen receptor beta 0.09 10 PF00255 Glutathione peroxidase 0.09 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.089 1 PF01208 Uroporphyrinogen decarboxylase (URO-D), 0.078 3 PF01590 GAF domain 0.077 1 PF02166 Androgen receptor 0.075 1 PF00489 Interleukin-6/G-CSF/MGF family 0.073 3 PF00167 Fibroblast growth factor 0.072 1 PF09396 Thrombin light chain 0.066 2 PF00145 C-5 cytosine-specific DNA methylase 0.064 1 PF02823 ATP synthase, Delta/Epsilon chain, beta-sandwich domain 0.064 1 PF00146 NADH dehydrogenase 0.061 27 PF00089 Trypsin 0.058 7 PF01007 Inward rectifier potassium channel 0.058 1 PF00581 Rhodanese-like domain 0.058 1 PF06617 M-phase inducer phosphatase 0.057 4 PF01124 MAPEG family 0.057 6 PF00051 Kringle domain 0.057 3 PF00656 Caspase domain 0.056 9 PF00209 Sodium:neurotransmitter symporter family 0.056 1 PF00576 HIUase/Transthyretin family 0.055 2 PF01126 Heme oxygenase 0.053 1 PF03199 Eukaryotic glutathione synthase 0.053 1 PF03917 Eukaryotic glutathione synthase, ATP binding domain 0.052 10 PF00664 ABC transporter transmembrane region 0.05 2 PF01180 Dihydroorotate dehydrogenase 0.049 26 PF00105 Zinc finger, C4 type (two domains), 0.048 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.047 20 PF00067 Cytochrome P450 0.047 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.047 1 PF00199 Catalase 0.047 1 PF06628 Catalase-related immune-responsive 0.046 1 PF03957 Jun-like transcription factor 0.046 2 PF00903 Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily 0.046 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.046 4 PF00042 Globin 0.043 4 PF03098 Animal haem peroxidase 0.043 1 PF01323 DSBA-like thioredoxin domain 0.042 1 PF10590 Pyridoxine 5"-phosphate oxidase C-terminal dimerisation region 0.042 1 PF01243 Pyridoxamine 5"-phosphate oxidase 0.042 1 PF00265 Thymidine kinase 0.041 5 PF00291 Pyridoxal-phosphate dependent enzyme 0.04 2 PF02214 K+ channel tetramerisation domain 0.04 1 PF08833 Axin beta-catenin binding domain 0.04 1 PF00778 DIX domain 0.04 13 PF00005 ABC transporter 0.039 1 PF00806 Pumilio-family RNA binding repeat 0.038 1 PF03002 Somatostatin/Cortistatin family 0.038 1 PF05652 Scavenger mRNA decapping enzyme (DcpS), N-terminal 0.038 9 PF00107 Zinc-binding dehydrogenase 0.038 1 PF01035 6-O-methylguanine DNA methyltransferase, DNA binding domain 0.038 1 PF00342 Phosphoglucose isomerase 0.038 1 PF02870 6-O-methylguanine DNA methyltransferase, ribonuclease-like domain 0.037 1 PF08983 Domain of unknown function (DUF1856), 0.037 2 PF05995 Cysteine dioxygenase type I 0.036 2 PF01406 tRNA synthetases class I (C), catalytic domain 0.035 3 PF00002 7 transmembrane receptor (Secretin family), 0.035 3 PF02793 Hormone receptor domain 0.034 3 PF02898 Nitric oxide synthase, oxygenase domain 0.033 5 PF07992 Pyridine nucleotide-disulphide oxidoreductase 0.031 1 PF07722 Peptidase C26 0.031 1 PF00931 NB-ARC domain 0.031 1 PF02267 ADP-ribosyl cyclase 0.031 3 PF02852 Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain 0.031 1 PF00400 WD domain, G-beta repeat 0.03 1 PF02008 CXXC zinc finger domain 0.03 1 PF01426 BAH domain 0.03 5 PF00625 Guanylate kinase 0.03 1 PF06464 DMAP1-binding Domain 0.03 1 PF01053 Cys/Met metabolism PLP-dependent enzyme 0.029 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.029 2 PF00619 Caspase recruitment domain 0.028 12 PF03953 Tubulin C-terminal domain 0.028 1 PF03477 ATP cone domain 0.028 1 PF01019 Gamma-glutamyltranspeptidase 0.028 2 PF00024 PAN domain 0.028 1 PF00317 Ribonucleotide reductase, all-alpha domain 0.028 1 PF00756 Putative esterase 0.028 1 PF02867 Ribonucleotide reductase, barrel domain 0.028 2 PF00493 MCM2/3/5 family 0.028 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.026 2 PF00438 S-adenosylmethionine synthetase, N-terminal domain 0.026 2 PF02773 S-adenosylmethionine synthetase, C-terminal domain 0.026 2 PF02772 S-adenosylmethionine synthetase, central domain 0.026 5 PF00071 Ras family 0.025 1 PF07831 Pyrimidine nucleoside phosphorylase C-terminal domain 0.025 1 PF00591 Glycosyl transferase family, a/b domain 0.025 1 PF02885 Glycosyl transferase family, helical bundle domain 0.025 3 PF00462 Glutaredoxin 0.024 5 PF00667 FAD binding domain 0.024 1 PF00134 Cyclin, N-terminal domain # high scoring drugs 8.487 1 16132441 irudin 7.149 1 448572 2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide 6.487 4 16130295 sylol 5.801 1 146570 (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile 5.801 1 2771 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile 5.796 3 446094 (2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol 5.796 1 439352 (2R,3S)-1,4-bis(sulfanyl)butane-2,3-diol 5.794 1 448573 5-fluoro-N-(2-sulfanylethyl)-1H-indole-2-carboxamide 5.791 3 56069 (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-propanamide 5.616 19 1567 2-sulfanylethanol 5.566 1 4369413 [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate 5.265 1 16129617 racosactide 5.155 3 4747 10-[3-(4-hydroxy-1-piperidyl)propyl]phenothiazine-2-carbonitrile 5.023 1 9543424 (E)-3-[(R)-allylsulfinyl]prop-1-ene-1-thiol 4.962 1 104850 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-piperidyl)pyrazole-3-carboxamide 4.916 2 656583 lostane 4.851 1 11852 2,3,4,5,6-pentabromophenol 4.493 2 3964 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,5]benzoxazepine 4.421 1 6058 2-aminoethanethiol 4.417 1 16133850 IPARATIDE 4.314 2 2170 8-chloro-6-piperazin-1-yl-benzo[b][1,5]benzoxazepine 4.283 1 47725 N-[2-[[2-[[2-[[2-[[1-(tert-butoxymethyl)-2-[[1-[[4-guanidino-1-[2-(ureidocarbamoyl)pyrrolidine-1-carbonyl]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 4.249 1 1550 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide 4.232 2 5719 N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethyl-acetamide 4.205 41 124886 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid 4.149 1 447055 (2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid 4.149 4 44093 (2S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid 4.121 1 4369524 5-(4,4-dimethyl-2-thioxo-1H-3,1-benzoxazin-6-yl)-1-methyl-pyrrole-2-carbonitrile 3.99 1 57166 3-[7-[1-[1-[8,12-bis(2-carboxyethyl)-17-(1-hydroxyethyl)-3,7,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-12-(1-hydroxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid 3.895 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 3.837 14 5862 (2R)-2-amino-3-sulfanyl-propanoic acid 3.803 2 16129618 Unknown 3.8 3 3902 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile 3.664 2 3033825 2-[[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]hydrazono]propanedinitrile 3.656 1 172469 1-amino-4-[4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid 3.639 1 3033621 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile 3.603 11 518740 2,4,5-trioxa-1,3-diarsabicyclo[1.1.1]pentane 3.596 2 3702 4-chloro-N-(2-methylindolin-1-yl)-3-sulfamoyl-benzamide 3.592 1 5287850 (2S)-2-benzyl-3-sulfanyl-propanoic acid 3.578 1 104741 (7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol 3.541 1 5287475 3-(3,8,13-trimethyl-20-phenyl-7,12-divinyl-23,24-dihydroporphyrin-2-yl)propanoic acid 3.487 2 2179 N-[4-(acridin-9-ylamino)-3-methoxy-phenyl]methanesulfonamide 3.481 1 16130199 uvirtide 3.467 2 36523 N-[2-[[2-[[2-[[2-[[2-[[1-[[1-[2-[(2-amino-2-oxo-ethyl)carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 3.467 1 3911 N-[2-[[2-[[2-[[2-[[1-[[1-[[1-[2-(ethylcarbamoyl)pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 3.46 1 37393 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol 3.433 1 4369414 [2-bromo-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate 3.426 13 5288537 3-[18-(2-carboxyethyl)-8-ethyl-3,12,13,17-tetramethyl-7-vinyl-21,22-dihydroporphyrin-2-yl]propanoic acid 3.421 1 2733 5-chloro-3H-1,3-benzoxazol-2-one 3.411 1 5280780 [(2R,3R,5S,7R,8R,9S)-2-[(1S,3S,4R,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-tetradeca-7,9,11,13-tetraenyl]-7-[(E)-3-[2-[(1S)-3-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxy-pentanoyl]amino]-1-methyl-propyl]oxazol-4-yl]allyl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate 3.398 1 68271 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid 3.398 1 114935 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid 3.341 2 54385 (3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenyl-piperidine-4-carboxylic acid 3.295 2 5281040 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid 3.284 1 6323421 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-1-ium-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 3.248 2 77022 4-iodo-1H-pyrazole 3.219 4 4449 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one 3.202 1 70807 3-morpholinopropane-1-sulfonic acid 3.181 2 4197 6-methyl-2-oxo-5-(4-pyridyl)-1H-pyridine-3-carbonitrile 3.179 1 656968 ethyl 1-(2-chlorophenyl)-3,5-dimethyl-pyrazole-4-carboxylate 3.141 1 3961 [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol 3.117 1 6918523 3-(1-methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxy-benzenesulfonamide 3.1 1 2094 1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one 3.057 1 1759 4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide 3.045 1 3132 2-[(2-benzyl-3-sulfanyl-propanoyl)amino]acetic acid 3.03 1 448768 2-[2-oxo-2-(1-piperidyl)ethyl]sulfanyl-6-(trifluoromethyl)-1H-pyrimidin-4-one 3.018 17 60823 (3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid 3.017 1 5326888 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide 2.996 1 5289529 7-methoxy-8-(1-methylsulfonylpyrazol-4-yl)naphthalene-2-carboxamidine 2.991 2 5212 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one 2.986 1 13505 ethyl 1-(3-cyano-3,3-diphenyl-propyl)-4-phenyl-piperidine-4-carboxylate 2.983 1 15906 2-(2-hydroxyethyldisulfanyl)ethanol 2.968 1 57697 9-methyl-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one 2.92 3 5361 8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid 2.9 1 8515 azolanthrone 2.892 1 2756 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine 2.892 1 81831 2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]ethanesulfonic acid 2.876 5 17012 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol 2.862 1 151165 5-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one 2.858 1 16129616 calcin 2.856 3 383414 7-(4-aminobutyl)-16-[(2-amino-3-phenyl-propanoyl)amino]-13-benzyl-4-(1-hydroxyethyl)-N-[2-hydroxy-1-(hydroxymethyl)propyl]-10-(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-18,19-dithia-2,5,8,11,14-pentazacycloicosane-1-carboxamide 2.848 3 60750 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one 2.842 0 123606 N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine 2.836 10 3488 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-benzamide 2.835 1 448249 (2S)-2-[[(2S)-3-phenyl-2-[[(2R)-3-phenyl-2-sulfanyl-propanoyl]amino]propanoyl]amino]propanoic acid 2.824 1 2187 2-[3-(1-cyano-1-methyl-ethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methyl-propanenitrile 2.785 1 449366 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 2.764 1 5717 cyclopentyl N-[3-[[2-methoxy-4-(o-tolylsulfonylcarbamoyl)phenyl]methyl]-1-methyl-indol-5-yl]carbamate 2.763 1 20689 2-butanoylsulfanylethyl(trimethyl)ammonium 2.746 1 2216 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine 2.744 1 4630909 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one 2.743 6 5533 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2.739 3 87642 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate 2.737 4 3406 4-methyl-1H-pyrazole 2.71 1 4369103 (4R)-4-hydroxy-1,1-dioxo-2-(2-thienylmethyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 2.707 1 5326883 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide 2.701 2 4168 4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxy-benzamide 2.677 5 71158 3-acetamidopropane-1-sulfonic acid 2.661 5 4478249 2-morpholin-4-ium-4-ylethanesulfonate 2.649 1 11668 ethanesulfonic acid # high scoring proteins 6.548 1 KCNH6_HUMAN Potassium voltage-gated channel subfamily H member 6 (Voltage-gated potassium channel subunit Kv11.2) (Ether-a-go-go-related gene potassium channel 2) (Ether-a-go-go-related protein 2) (Eag-related protein 2) (ERG-2) (hERG-2) (hERG2) 6.548 15 KCNH2_HUMAN Potassium voltage-gated channel subfamily H member 2 (Voltage-gated potassium channel subunit Kv11.1) (Ether-a-go-go-related gene potassium channel 1) (Ether-a-go-go-related protein 1) (Eag-related protein 1) (ERG-1) (hERG-1) (hERG1) (H-ERG) (Eag homolog) 6.514 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 5.865 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 5.298 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) 5.191 5 DNMT1_HUMAN DNA (cytosine-5)-methyltransferase 1 (Dnmt1) (EC 2.1.1.37) (MCMT) (DNA methyltransferase HsaI) (DNA MTase HsaI) (M.HsaI) (CXXC-type zinc finger protein 9) 4.893 19 BZRP_HUMAN nil 4.806 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 4.754 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 4.445 3 MPIP2_HUMAN M-phase inducer phosphatase 2 (EC 3.1.3.48) (Dual specificity phosphatase Cdc25B) 4.062 1 XDH_HUMAN Xanthine dehydrogenase/oxidase [Includes: Xanthine dehydrogenase (XD) (EC 1.17.1.4), Xanthine oxidase (XO) (EC 1.17.3.2) (Xanthine oxidoreductase)] 4.056 4 GSHB_HUMAN Glutathione synthetase (GSH synthetase) (GSH-S) (EC 6.3.2.3) (Glutathione synthase) 3.774 5 MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (EC 2.4.2.28) (5'-methylthioadenosine phosphorylase) (MTA phosphorylase) (MTAPase) 3.774 12 PNPH_HUMAN Purine nucleoside phosphorylase (PNP) (EC 2.4.2.1) (Inosine phosphorylase) 3.701 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 3.595 3 CATA_HUMAN Catalase (EC 1.11.1.6) 3.521 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 3.442 1 AXN1_HUMAN Axin-1 (Axis inhibition protein 1) (hAxin) 3.413 3 DCUP_HUMAN Uroporphyrinogen decarboxylase (URO-D) (UPD) (EC 4.1.1.37) 3.225 3 PNPO_HUMAN Pyridoxine-5'-phosphate oxidase (EC 1.4.3.5) (Pyridoxamine-phosphate oxidase) 3.197 4 RIR1_HUMAN Ribonucleoside-diphosphate reductase large subunit (EC 1.17.4.1) (Ribonucleoside-diphosphate reductase subunit M1) (Ribonucleotide reductase large subunit) 3.173 3 APAF_HUMAN Apoptotic protease-activating factor 1 (APAF-1) 3.022 1 KCNH7_HUMAN Potassium voltage-gated channel subfamily H member 7 (Voltage-gated potassium channel subunit Kv11.3) (Ether-a-go-go-related gene potassium channel 3) (Ether-a-go-go-related protein 3) (Eag-related protein 3) (ERG-3) (hERG-3) 2.918 3 MGMT_HUMAN Methylated-DNA--protein-cysteine methyltransferase (EC 2.1.1.63) (6-O-methylguanine-DNA methyltransferase) (MGMT) (O-6-methylguanine-DNA-alkyltransferase) 2.905 3 IL6_HUMAN Interleukin-6 (IL-6) (B-cell stimulatory factor 2) (BSF-2) (Interferon beta-2) (IFN-beta-2) (Hybridoma growth factor) (CTL differentiation factor) (CDF) 2.843 2 TYPH_HUMAN Thymidine phosphorylase (TP) (EC 2.4.2.4) (TdRPase) (Platelet-derived endothelial cell growth factor) (PD-ECGF) (Gliostatin) 2.77 3 GSTM1_HUMAN Glutathione S-transferase Mu 1 (EC 2.5.1.18) (GSTM1-1) (GST class-mu 1) (GSTM1a-1a) (GSTM1b-1b) (GST HB subunit 4) (GTH4) 2.77 6 GSTA1_HUMAN Glutathione S-transferase A1 (EC 2.5.1.18) (GTH1) (GST HA subunit 1) (GST-epsilon) (GSTA1-1) (GST class-alpha member 1) 2.77 3 GSTA2_HUMAN Glutathione S-transferase A2 (EC 2.5.1.18) (GTH2) (GST HA subunit 2) (GST-gamma) (GSTA2-2) (GST class-alpha member 2) 2.77 1 GSTA5_HUMAN Glutathione S-transferase A5 (EC 2.5.1.18) (Glutathione S-transferase A5-5) (GST class-alpha member 5) 2.77 1 GSTT1_HUMAN Glutathione S-transferase theta-1 (EC 2.5.1.18) (GST class-theta-1) (Glutathione transferase T1-1) 2.77 1 GSTM3_HUMAN Glutathione S-transferase Mu 3 (EC 2.5.1.18) (GSTM3-3) (hGSTM3-3) (GST class-mu 3) 2.77 1 GSTO1_HUMAN Glutathione S-transferase omega-1 (GSTO-1) (EC 2.5.1.18) 2.77 1 GSTM4_HUMAN Glutathione S-transferase Mu 4 (EC 2.5.1.18) (GSTM4-4) (GST class-mu 4) (GST-Mu2) 2.77 1 GSTT2_HUMAN Glutathione S-transferase theta-2 (EC 2.5.1.18) (GST class-theta-2) 2.77 3 PTGD2_HUMAN nil 2.77 1 GSTA4_HUMAN Glutathione S-transferase A4 (EC 2.5.1.18) (Glutathione S-transferase A4-4) (GST class-alpha member 4) 2.77 4 GSTM2_HUMAN Glutathione S-transferase Mu 2 (EC 2.5.1.18) (GSTM2-2) (GST class-mu 2) 2.77 1 Q5TZY3_HUMAN nil 2.77 2 MAAI_HUMAN Maleylacetoacetate isomerase (MAAI) (EC 5.2.1.2) (Glutathione S-transferase zeta 1) (EC 2.5.1.18) (GSTZ1-1) 2.77 1 GSTA3_HUMAN Glutathione S-transferase A3 (EC 2.5.1.18) (Glutathione S-transferase A3-3) (GST class-alpha member 3) 2.77 1 GSTM5_HUMAN Glutathione S-transferase Mu 5 (EC 2.5.1.18) (GSTM5-5) (GST class-mu 5) 2.77 8 GSTP1_HUMAN Glutathione S-transferase P (EC 2.5.1.18) (GST class-pi) (GSTP1-1) 2.702 10 PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE) 2.702 1 PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17) (EC 3.1.4.35) 2.702 2 PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) (Cyclic GMP-stimulated phosphodiesterase) (CGS-PDE) (cGSPDE) 2.481 7 NU1M_HUMAN NADH-ubiquinone oxidoreductase chain 1 (EC 1.6.5.3) (NADH dehydrogenase subunit 1) 2.473 6 ATPD_HUMAN ATP synthase subunit delta, mitochondrial (F-ATPase delta subunit) 2.216 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 2.176 1 TRXR1_HUMAN Thioredoxin reductase 1, cytoplasmic (TR) (EC 1.8.1.9) (Thioredoxin reductase TR1) (KM-102-derived reductase-like factor) (Gene associated with retinoic and interferon-induced mortality 12 protein) (Gene associated with retinoic and IFN-induced mortality 12 protein) (GRIM-12) 2.167 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 2.132 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 2.132 4 PLMN_HUMAN Plasminogen (EC 3.4.21.7) [Cleaved into: Plasmin heavy chain A, Activation peptide, Angiostatin, Plasmin heavy chain A, short form, Plasmin light chain B] 2.112 2 METK1_HUMAN S-adenosylmethionine synthetase isoform type-1 (AdoMet synthetase 1) (EC 2.5.1.6) (Methionine adenosyltransferase 1) (MAT 1) (Methionine adenosyltransferase I/III) (MAT-I/III) 2.112 2 METK2_HUMAN S-adenosylmethionine synthetase isoform type-2 (AdoMet synthetase 2) (EC 2.5.1.6) (Methionine adenosyltransferase 2) (MAT 2) (Methionine adenosyltransferase II) (MAT-II) 2.079 2 CASP1_HUMAN Caspase-1 (CASP-1) (EC 3.4.22.36) (Interleukin-1 beta convertase) (IL-1BC) (Interleukin-1 beta-converting enzyme) (IL-1 beta-converting enzyme) (ICE) (p45) [Cleaved into: Caspase-1 subunit p20, Caspase-1 subunit p10] 2.079 1 SUOX_HUMAN Sulfite oxidase, mitochondrial (EC 1.8.3.1) 2.019 1 SYV_HUMAN nil 2.003 3 JUN_HUMAN Transcription factor AP-1 (Activator protein 1) (AP1) (Proto-oncogene c-Jun) (V-jun avian sarcoma virus 17 oncogene homolog) (p39) 1.938 2 DPYD_HUMAN Dihydropyrimidine dehydrogenase [NADP+] (DHPDHase) (DPD) (EC 1.3.1.2) (Dihydrouracil dehydrogenase) (Dihydrothymine dehydrogenase) 1.863 1 CCND1_HUMAN G1/S-specific cyclin-D1 (PRAD1 oncogene) (B-cell lymphoma 1 protein) (BCL-1) (BCL-1 oncogene) 1.818 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 1.818 8 NOS2A_HUMAN nil 1.814 2 ENPP1_HUMAN Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (E-NPP 1) (Phosphodiesterase I/nucleotide pyrophosphatase 1) (Plasma-cell membrane glycoprotein PC-1) (Membrane component chromosome 6 surface marker 1) [Includes: Alkaline phosphodiesterase I (EC 3.1.4.1), Nucleotide pyrophosphatase (NPPase) (EC 3.6.1.9)] 1.801 3 TRDMT_HUMAN tRNA (cytosine-5-)-methyltransferase (EC 2.1.1.29) (DNA (cytosine-5)-methyltransferase-like protein 2) (Dnmt2) (DNA methyltransferase homolog HsaIIP) (DNA MTase homolog HsaIIP) (M.HsaIIP) (PuMet) 1.734 1 PCAF_HUMAN nil 1.691 2 GSTK1_HUMAN Glutathione S-transferase kappa 1 (EC 2.5.1.18) (Glutathione S-transferase subunit 13) (GST 13-13) (GST class-kappa) (GSTK1-1) (hGSTK1) 1.65 5 FGF2_HUMAN Heparin-binding growth factor 2 (HBGF-2) (Basic fibroblast growth factor) (BFGF) 1.65 5 FGF1_HUMAN Heparin-binding growth factor 1 (HBGF-1) (Acidic fibroblast growth factor) (aFGF) (Beta-endothelial cell growth factor) (ECGF-beta) 1.65 1 FGF4_HUMAN Fibroblast growth factor 4 (FGF-4) (Heparin secretory-transforming protein 1) (HSTF-1) (HST-1) (HST) (Transforming protein KS3) (Heparin-binding growth factor 4) (HBGF-4) 1.633 1 NOS1_HUMAN Nitric oxide synthase, brain (EC 1.14.13.39) (bNOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Constitutive NOS) (NC-NOS) 1.619 1 DLDH_HUMAN Dihydrolipoyl dehydrogenase, mitochondrial (EC 1.8.1.4) (Dihydrolipoamide dehydrogenase) (Glycine cleavage system L protein) 1.619 10 GSHR_HUMAN Glutathione reductase, mitochondrial (GRase) (GR) (EC 1.8.1.7) 1.617 2 KITH_HUMAN Thymidine kinase, cytosolic (EC 2.7.1.21) 1.571 1 PTHR1_HUMAN nil 1.571 1 CALCR_HUMAN Calcitonin receptor (CT-R) 1.571 1 GHRHR_HUMAN Growth hormone-releasing hormone receptor (GHRH receptor) (Growth hormone-releasing factor receptor) (GRF receptor) (GRFR) 1.522 1 HMOX2_HUMAN Heme oxygenase 2 (HO-2) (EC 1.14.99.3) 1.522 6 HMOX1_HUMAN Heme oxygenase 1 (HO-1) (EC 1.14.99.3) 1.514 1 PUM1_HUMAN Pumilio homolog 1 (Pumilio-1) (HsPUM) 1.501 2 SMS_HUMAN Somatostatin (Growth hormone release-inhibiting factor) [Cleaved into: Somatostatin-28, Somatostatin-14] 1.499 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 1.496 4 DCPS_HUMAN Scavenger mRNA-decapping enzyme DcpS (EC 3.-.-.-) (DCS-1) (Hint-related 7meGMP-directed hydrolase) (Histidine triad protein member 5) (HINT-5) 1.484 3 G6PI_HUMAN Glucose-6-phosphate isomerase (GPI) (EC 5.3.1.9) (Phosphoglucose isomerase) (PGI) (Phosphohexose isomerase) (PHI) (Autocrine motility factor) (AMF) (Neuroleukin) (NLK) (Sperm antigen 36) (SA-36) 1.462 6 NEP_HUMAN Neprilysin (EC 3.4.24.11) (Neutral endopeptidase 24.11) (Neutral endopeptidase) (NEP) (Enkephalinase) (Atriopeptidase) (Common acute lymphocytic leukemia antigen) (CALLA) (CD antigen CD10) 1.456 1 APOB_HUMAN Apolipoprotein B-100 (Apo B-100) [Cleaved into: Apolipoprotein B-48 (Apo B-48)] 1.398 1 GSTO2_HUMAN Glutathione S-transferase omega-2 (GSTO-2) (EC 2.5.1.18) 1.392 1 PDE1B_HUMAN Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (Cam-PDE 1B) (EC 3.1.4.17) (63 kDa Cam-PDE) 1.379 9 PYRD_HUMAN Dihydroorotate dehydrogenase, mitochondrial (DHOdehase) (EC 1.3.5.2) (Dihydroorotate oxidase) 1.374 15 UROK_HUMAN Urokinase-type plasminogen activator (U-plasminogen activator) (uPA) (EC 3.4.21.73) [Cleaved into: Urokinase-type plasminogen activator long chain A, Urokinase-type plasminogen activator short chain A, Urokinase-type plasminogen activator chain B] 1.374 1 APOA_HUMAN Apolipoprotein(a) (Apo(a)) (Lp(a)) (EC 3.4.21.-) 1.336 1 LMBTL_HUMAN nil 1.289 2 CASP7_HUMAN Caspase-7 (CASP-7) (EC 3.4.22.60) (ICE-like apoptotic protease 3) (ICE-LAP3) (Apoptotic protease Mch-3) (CMH-1) [Cleaved into: Caspase-7 subunit p20, Caspase-7 subunit p11] 1.289 4 CASP3_HUMAN Caspase-3 (CASP-3) (EC 3.4.22.56) (Apopain) (Cysteine protease CPP32) (CPP-32) (Protein Yama) (SREBP cleavage activity 1) (SCA-1) [Cleaved into: Caspase-3 subunit p17, Caspase-3 subunit p12] 1.264 1 HPPD_HUMAN 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27) (4-hydroxyphenylpyruvic acid oxidase) (HPPDase) (4HPPD) (HPD) 1.264 6 LGUL_HUMAN Lactoylglutathione lyase (EC 4.4.1.5) (Methylglyoxalase) (Aldoketomutase) (Glyoxalase I) (Glx I) (Ketone-aldehyde mutase) (S-D-lactoylglutathione methylglyoxal lyase) 1.257 1 IRK12_HUMAN ATP-sensitive inward rectifier potassium channel 12 (Potassium channel, inwardly rectifying subfamily J member 12) (Inward rectifier K(+) channel Kir2.2) (IRK-2) (Inward rectifier K(+) channel Kir2.2v) 1.224 5 BST1_HUMAN ADP-ribosyl cyclase 2 (EC 3.2.2.5) (Cyclic ADP-ribose hydrolase 2) (cADPr hydrolase 2) (Bone marrow stromal antigen 1) (BST-1) (CD antigen CD157) 1.21 3 GGH_HUMAN Gamma-glutamyl hydrolase (EC 3.4.19.9) (Gamma-Glu-X carboxypeptidase) (Conjugase) (GH) 1.197 2 CGL_HUMAN Cystathionine gamma-lyase (EC 4.4.1.1) (Gamma-cystathionase) #### component 36: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.344 1 SUB277 B-O 0.344 1 SUB7 >= 1 B 0.344 1 SUB275 B-C 0.186 2 SUB848 OC1CC(N)CC1 0.124 5 SUB869 OC1C(N)CCC1 0.11 527 SUB572 [#1]-C-O-[#1] 0.088 9 SUB846 OC1CC(O)CC1 0.08 567 SUB340 C(~C)(~C)(~H)(~O) 0.076 1191 SUB3 >= 16 H 0.076 13 SUB843 CC1CC(N)CC1 0.072 959 SUB367 C(~H)(~O) 0.069 860 SUB347 C(~C)(~H)(~O) 0.069 12 SUB867 OC1C(O)CCC1 0.067 44 SUB783 OC1CCC(O)CC1 0.065 37 SUB834 NC1C(N)CCCC1 0.065 37 SUB771 Nc1c(N)cccc1 0.061 1834 SUB1 >= 4 H 0.06 30 SUB720 Oc1ccc(O)cc1 0.059 1033 SUB697 C-C-C-C-C-C-C-C 0.059 369 SUB668 C=C-C-O-[#1] 0.058 2 SUB51 >= 1 Mg 0.056 1317 SUB709 C-C(C)-C-C 0.054 1265 SUB711 C-C-C(C)-C-C 0.054 208 SUB369 C(~H)(~S) 0.052 51 SUB18 >= 8 N 0.052 88 SUB365 C(~F)(:C) 0.051 1024 SUB13 >= 16 C 0.048 1219 SUB375 C(~H)(~H)(~H) 0.048 148 SUB735 Cc1cc(C)ccc1 0.047 1592 SUB12 >= 8 C 0.047 43 SUB768 Sc1c(N)cccc1 0.047 44 SUB831 SC1C(N)CCCC1 0.046 150 SUB687 O=C-C-C-C-O 0.046 419 SUB594 N-C-C-C-N 0.045 200 SUB548 N-C:C-N 0.045 269 SUB581 O=C-C-C-N 0.045 190 SUB587 C-S-C-C-C 0.045 119 SUB717 Cc1ccc(N)cc1 0.044 10 SUB48 >= 2 I 0.044 51 SUB455 N(-C)(=O) 0.044 117 SUB714 Cc1ccc(C)cc1 0.041 1727 SUB2 >= 8 H 0.041 1267 SUB710 C-C(C)-C-C-C 0.041 15 SUB729 Nc1ccc(N)cc1 0.041 185 SUB350 C(~C)(~H)(~S) 0.04 575 SUB547 N-C:C-[#1] 0.04 181 SUB386 C(:C)(:C)(:C) 0.04 47 SUB559 O=N-C:C 0.039 1009 SUB407 O(~C)(~H) 0.038 1787 SUB333 C(~C)(~C) 0.038 203 SUB508 C-C-S-C 0.037 19 SUB792 NC1CCC(N)CC1 0.037 8 SUB786 OC1CCC(Cl)CC1 0.037 110 SUB738 Cc1cc(N)ccc1 0.037 59 SUB424 N=O 0.037 24 SUB821 CC1C(S)CCCC1 0.037 8 SUB723 Oc1ccc(Cl)cc1 0.036 15 SUB727 Sc1ccc(Cl)cc1 0.036 15 SUB790 SC1CCC(Cl)CC1 0.036 147 SUB659 C-C-S-C-C 0.036 206 SUB413 S(~C)(~C) 0.035 177 SUB486 N:C:C:N 0.035 189 SUB262 >= 4 aromatic rings 0.035 197 SUB694 O=C-C-C-C-C-O 0.035 22 SUB758 Cc1c(S)cccc1 0.035 202 SUB194 >= 3 saturated or aromatic carbon-only ring size 6 0.034 1277 SUB689 C-C-C-C-C-C-C 0.033 12 SUB809 SC1CC(S)CCC1 0.033 12 SUB746 Sc1cc(S)ccc1 0.033 1488 SUB680 C-C-C-C-C-C 0.033 230 SUB373 C(~H)(:C)(:N) 0.033 1084 SUB309 O-H 0.032 1373 SUB334 C(~C)(~C)(~C) 0.032 663 SUB620 O-C-C=C-C 0.032 1 SUB324 P-H 0.032 1 SUB137 >= 2 any ring size 4 0.032 1 SUB140 >= 2 saturated or aromatic heteroatom-containing ring size 4 0.032 191 SUB500 N-C:C:N 0.032 1 SUB95 >= 1 Au 0.032 95 SUB648 O=C-N-C-N 0.031 212 SUB643 O-C-C-C=O 0.031 686 SUB574 O-C-C=C 0.031 44 SUB456 N(-O)(=O) 0.031 830 SUB644 [#1]-C-C-N-[#1] 0.031 44 SUB402 N(~O)(~O) 0.031 212 SUB582 O=C-C-C-O 0.029 736 SUB698 C-C-C-C-C-C(C)-C 0.029 241 SUB436 C(-C)(-H)(=N) 0.028 567 SUB454 N(-C)(=C) 0.028 1680 SUB19 >= 1 O 0.028 722 SUB438 C(-C)(-N)(=C) 0.028 175 SUB288 C-F 0.027 320 SUB492 C-N:C-[#1] 0.027 353 SUB448 C(-H)(=N) 0.027 340 SUB664 O-C-C-O-[#1] 0.027 3 SUB126 >= 2 saturated or aromatic heteroatom-containing ring size 3 0.026 322 SUB4 >= 32 H 0.026 192 SUB463 O-C-C=O 0.026 192 SUB538 O=C-C-O 0.025 357 SUB522 C:N-C-[#1] # positive weight on protein domain 0.604 3 PF00227 Proteasome subunit 0.2 1 PF01607 Chitin binding Peritrophin-A domain 0.2 1 PF00704 Glycosyl hydrolases family 18 0.126 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.122 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.121 26 PF00105 Zinc finger, C4 type (two domains), 0.119 2 PF00989 PAS fold 0.109 3 PF00027 Cyclic nucleotide-binding domain 0.096 1 PF00557 Metallopeptidase family M24 0.094 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.074 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.074 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.074 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.067 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.067 2 PF01061 ABC-2 type transporter 0.067 2 PF11825 Protein of unknown function (DUF3345), 0.067 2 PF02254 TrkA-N domain 0.063 1 PF02166 Androgen receptor 0.059 2 PF01180 Dihydroorotate dehydrogenase 0.059 1 PF01687 Riboflavin kinase 0.05 1 PF12179 I-kappa-kinase-beta NEMO binding domain 0.047 2 PF08473 Neuronal voltage-dependent calcium channel alpha 2acd 0.047 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.047 2 PF02743 Cache domain 0.047 2 PF08399 VWA N-terminal 0.046 4 PF01477 PLAT/LH2 domain 0.046 6 PF08763 Voltage gated calcium channel IQ domain 0.044 2 PF00305 Lipoxygenase 0.042 1 PF00489 Interleukin-6/G-CSF/MGF family 0.041 5 PF00650 CRAL/TRIO domain 0.041 5 PF03765 CRAL/TRIO, N-terminus 0.038 14 PF00061 Lipocalin / cytosolic fatty-acid binding protein family 0.037 1 PF06387 D1 dopamine receptor-interacting protein (calcyon), 0.037 6 PF00092 von Willebrand factor type A domain 0.037 2 PF01048 Phosphorylase superfamily 0.036 2 PF00273 Serum albumin family 0.035 29 PF00520 Ion transport protein 0.034 4 PF00351 Biopterin-dependent aromatic amino acid hydroxylase 0.032 1 PF03770 Inositol polyphosphate kinase 0.031 13 PF00169 PH domain 0.031 6 PF00433 Protein kinase C terminal domain 0.03 1 PF00728 Glycosyl hydrolase family 20, catalytic domain 0.03 1 PF00303 Thymidylate synthase 0.03 1 PF01243 Pyridoxamine 5"-phosphate oxidase 0.03 1 PF10590 Pyridoxine 5"-phosphate oxidase C-terminal dimerisation region 0.03 13 PF00005 ABC transporter 0.029 2 PF02773 S-adenosylmethionine synthetase, C-terminal domain 0.029 1 PF12497 Estrogen receptor beta 0.029 3 PF01842 ACT domain 0.029 2 PF00438 S-adenosylmethionine synthetase, N-terminal domain 0.029 1 PF07966 A1 Propeptide 0.029 2 PF02772 S-adenosylmethionine synthetase, central domain 0.028 4 PF07885 Ion channel 0.028 1 PF00821 Phosphoenolpyruvate carboxykinase 0.028 1 PF00348 Polyprenyl synthetase 0.027 1 PF02441 Flavoprotein 0.026 3 PF02793 Hormone receptor domain 0.026 1 PF00342 Phosphoglucose isomerase 0.026 3 PF00002 7 transmembrane receptor (Secretin family), 0.025 1 PF08718 Glycolipid transfer protein (GLTP), 0.025 2 PF00903 Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily 0.025 2 PF00026 Eukaryotic aspartyl protease 0.024 10 PF00130 Phorbol esters/diacylglycerol binding domain (C1 domain), 0.024 2 PF02525 Flavodoxin-like fold 0.024 4 PF00042 Globin 0.023 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.023 1 PF08534 Redoxin 0.023 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.023 3 PF00102 Protein-tyrosine phosphatase 0.022 1 PF01035 6-O-methylguanine DNA methyltransferase, DNA binding domain 0.022 1 PF02870 6-O-methylguanine DNA methyltransferase, ribonuclease-like domain 0.022 1 PF01536 Adenosylmethionine decarboxylase 0.022 2 PF00493 MCM2/3/5 family 0.021 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.021 1 PF02984 Cyclin, C-terminal domain 0.021 1 PF07970 Endoplasmic reticulum vesicle transporter 0.021 1 PF00134 Cyclin, N-terminal domain 0.021 1 PF12126 Protein of unknown function (DUF3583), 0.021 5 PF00071 Ras family 0.02 1 PF04321 RmlD substrate binding domain 0.02 5 PF00755 Choline/Carnitine o-acyltransferase 0.02 2 PF00151 Lipase 0.02 1 PF08447 PAS fold 0.019 1 PF01835 MG2 domain 0.019 5 PF00149 Calcineurin-like phosphoesterase 0.019 1 PF00109 Beta-ketoacyl synthase, N-terminal domain 0.019 1 PF07678 A-macroglobulin complement component 0.019 1 PF02801 Beta-ketoacyl synthase, C-terminal domain 0.019 1 PF08659 KR domain 0.019 1 PF07677 A-macroglobulin receptor 0.019 1 PF00975 Thioesterase domain 0.019 1 PF00201 UDP-glucoronosyl and UDP-glucosyl transferase 0.019 1 PF07703 Alpha-2-macroglobulin family N-terminal region 0.019 1 PF00698 Acyl transferase domain 0.018 5 PF00625 Guanylate kinase 0.018 1 PF00970 Oxidoreductase FAD-binding domain 0.018 6 PF00168 C2 domain 0.018 5 PF00501 AMP-binding enzyme 0.017 2 PF00145 C-5 cytosine-specific DNA methylase 0.017 1 PF09164 Vitamin D binding protein, domain III # high scoring drugs 46.116 3 93860 [(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid 12.2 1 5287673 (3aR,4R,5R,6R,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 12.076 1 5287668 (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methyleneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 3.837 5 2343 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 3.746 3 6333901 gold(1+); 3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-thiolate; triethylphosphonium 3.722 2 6759 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 3.693 2 441290 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-(1-allylpyrrolidin-1-ium-1-yl)-3-hydroxy-10,13-dimethyl-2-morpholino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate 3.537 5 710 [5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate 3.45 1 50192 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetoxy-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate 3.329 10 439154 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] hydrogen phosphate 3.32 1 4870 6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 3.211 1 448575 S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 4-nitrobutanethioate 3.052 1 5282415 2-amino-2-(hydroxymethyl)propane-1,3-diol; (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid 3.006 1 5284525 (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyl-oct-1-enyl]cyclopentyl]hept-5-enoic acid 2.921 1 5287684 (2S,3S)-3-amino-5-ethylsulfanyl-2-hydroxy-N-[(1S)-1-(1-naphthyl)ethyl]pentanamide 2.902 1 16129620 morelina 2.873 2 4212 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione 2.862 11 518740 2,4,5-trioxa-1,3-diarsabicyclo[1.1.1]pentane 2.816 3 6439133 (E,3R,5R)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxy-hept-6-enoic acid 2.809 1 27350 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetoxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate dibromide 2.761 1 5756 (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol 2.691 2 5281040 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid 2.69 6 3647 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 2.685 10 60753 N-[4-[4-[ethyl(heptyl)amino]-1-hydroxy-butyl]phenyl]methanesulfonamide 2.674 5 2315 3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 2.663 1 5281518 (2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxo-deca-2,4,6,8-tetraenoic acid 2.645 1 446609 (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol 2.637 1 5253 N-[4-[1-hydroxy-2-(isopropylamino)ethyl]phenyl]methanesulfonamide 2.636 4 5002 2-[2-(4-benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol 2.612 1 3397 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide 2.612 3 5311507 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol 2.575 5 2720 6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 2.572 1 5288565 (3S)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxo-pentanoate 2.55 1 644065 S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-hydroxybutanethioate 2.541 3 5311027 (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenyl-pent-1-enyl]cyclopentyl]-N-ethyl-hept-5-enamide 2.535 2 439542 (4R)-4-[[(2S)-2-[[2-[(1S)-1-amino-2-methyl-butyl]-4,5-dihydrothiazole-5-carbonyl]amino]-4-methyl-pentanoyl]amino]-5-[[(1S)-1-[[(1S,4R,7S,10R,13S,16R,19S)-19-(2-amino-2-oxo-ethyl)-4-(3-aminopropyl)-10-benzyl-16-(carboxymethyl)-13-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-7-sec-butyl-3,6,9,12,15,18,21-heptazacyclopentacos-1-yl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoic acid 2.53 5 60663 [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] 2-methoxyacetate 2.524 7 3380 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one 2.504 4 4748 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol 2.502 1 5282380 isopropyl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenyl-pentyl]cyclopentyl]hept-5-enoate 2.487 1 104741 (7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol 2.483 1 446156 (E,3R,5S)-7-[4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl]-3,5-dihydroxy-hept-6-enoic acid 2.464 1 4497 O3-isopropyl O5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 2.462 3 4747 10-[3-(4-hydroxy-1-piperidyl)propyl]phenothiazine-2-carbonitrile 2.424 3 2247 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidyl]benzimidazol-2-amine 2.417 1 5462340 (2R)-2-benzyl-3-tert-butylsulfonyl-N-[(1S)-2-[[(1R,2S,3R)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxy-propyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]propanamide 2.414 3 383414 7-(4-aminobutyl)-16-[(2-amino-3-phenyl-propanoyl)amino]-13-benzyl-4-(1-hydroxyethyl)-N-[2-hydroxy-1-(hydroxymethyl)propyl]-10-(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-18,19-dithia-2,5,8,11,14-pentazacycloicosane-1-carboxamide 2.394 2 3372 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol 2.388 2 445344 S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] octanethioate 2.363 5 17012 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol 2.354 2 3784 O3-isopropyl O5-methyl 4-(2,1,3-benzoxadiazol-7-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate 2.343 1 446313 4-[2,2-bis(diethoxyphosphoryl)vinyl]-2,6-ditert-butyl-phenol 2.34 5 3639 6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 2.329 1 5289247 (5Z)-5-(quinoxalin-6-ylmethylene)thiazolidine-2,4-dione 2.305 1 1550 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide 2.304 1 439214 S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-oxobutanethioate 2.302 5 2910 3-(6-bicyclo[2.2.1]hept-2-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 2.3 1 4908 N4-(6-methoxy-8-quinolyl)pentane-1,4-diamine 2.291 0 5326566 7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione 2.287 1 5288213 2-[4-[2-[[(2S)-2-(3-acetamidopropanoylamino)-3-hydroxy-propanoyl]amino]ethyl]anilino]-2-oxo-acetic acid 2.285 1 5282226 isopropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate 2.261 3 16666 (1R,2S,5R)-2-isopropyl-5-methyl-cyclohexanol 2.255 1 4046 [2,8-bis(trifluoromethyl)-4-quinolyl]-(2-piperidyl)methanol 2.255 2 4507 O3-ethyl O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 2.239 3 150311 (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-(4-hydroxyphenyl)azetidin-2-one 2.232 1 193133 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(1S,2R,3S,4R)-2,3,4,5-tetrahydroxy-1-(hydroxymethyl)pentyl]benzamide 2.227 1 2165 4-[(7-chloro-4-quinolyl)amino]-2-(diethylaminomethyl)phenol 2.226 1 1548972 (E,3S,5R)-7-[3-(4-fluorophenyl)-1-isopropyl-indol-2-yl]-3,5-dihydroxy-hept-6-enoic acid 2.213 1 16131215 relix 2.213 1 4506 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one 2.204 1 445575 6-[(S)-hydroxy-(1,1,4,4-tetramethyltetralin-6-yl)methyl]naphthalene-2-carboxylic acid 2.188 2 5405 1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]-1-piperidyl]butan-1-ol 2.186 1 447450 3-[[4-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]cyclohexyl]carbamoyl]pyrazine-2-carboxylic acid 2.186 19 1071 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol 2.165 3 97535 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 2.146 1 448317 1-[4-[4-[4-(2-ethoxyphenyl)sulfanyl-3-nitro-phenyl]-2-pyridyl]piperazin-1-yl]ethanone 2.124 17 60823 (3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid 2.098 1 65552 2-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]acetic acid 2.094 4 2729 3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine 2.086 1 65866 O3-[2-[3,3-diphenylpropyl(methyl)amino]-1,1-dimethyl-ethyl] O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 2.076 1 440021 S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 2-methylprop-2-enethioate 2.073 2 2726 3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine 2.072 1 444617 N6-[(2,5-dimethoxyphenyl)methyl]-N6-methyl-pyrido[2,3-d]pyrimidine-2,4,6-triamine 2.069 2 16129715 Unknown 2.063 11 14985 (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol 2.061 1 6473773 (Z)-7-[(1R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-cyclopentyl]hept-5-enoic acid 2.061 1 1198 1-hydroxypropane-1,2,3-tricarboxylic acid 2.058 1 168399 (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2R)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxo-butanoic acid 2.04 0 446934 (3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol 2.04 0 242332 (3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol 2.022 2 149351 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]heptanoic acid 2.017 1 68602 5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole 2.015 2 6082 2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol 2.009 2 4493 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione 2.003 6 107758 [(1R,2S,4S,5S)-2,4-dihydroxy-3,5,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate 2.001 3 4474 O3-[2-[benzyl(methyl)amino]ethyl] O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 2.001 1 5280335 (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol 1.995 4 5280360 (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid 1.99 0 9681 hysergide 1.987 2 5310966 enicline # high scoring proteins 15.19 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) 13.268 1 PSB1_HUMAN Proteasome subunit beta type-1 (EC 3.4.25.1) (Proteasome component C5) (Macropain subunit C5) (Multicatalytic endopeptidase complex subunit C5) (Proteasome gamma chain) 13.268 1 PSB2_HUMAN Proteasome subunit beta type-2 (EC 3.4.25.1) (Proteasome component C7-I) (Macropain subunit C7-I) (Multicatalytic endopeptidase complex subunit C7-I) 13.268 1 PSB5_HUMAN Proteasome subunit beta type-5 (EC 3.4.25.1) (Proteasome epsilon chain) (Macropain epsilon chain) (Multicatalytic endopeptidase complex epsilon chain) (Proteasome subunit X) (Proteasome chain 6) (Proteasome subunit MB1) 5.848 1 KCNH6_HUMAN Potassium voltage-gated channel subfamily H member 6 (Voltage-gated potassium channel subunit Kv11.2) (Ether-a-go-go-related gene potassium channel 2) (Ether-a-go-go-related protein 2) (Eag-related protein 2) (ERG-2) (hERG-2) (hERG2) 5.848 15 KCNH2_HUMAN Potassium voltage-gated channel subfamily H member 2 (Voltage-gated potassium channel subunit Kv11.1) (Ether-a-go-go-related gene potassium channel 1) (Ether-a-go-go-related protein 1) (Eag-related protein 1) (ERG-1) (hERG-1) (hERG1) (H-ERG) (Eag homolog) 4.787 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 4.39 6 CAC2D_HUMAN nil 4.39 1 Q9NY47_HUMAN nil 4.223 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 3.864 1 Q5SQR9_HUMAN nil 3.864 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 3.655 9 AMPM2_HUMAN Methionine aminopeptidase 2 (MetAP 2) (MAP 2) (EC 3.4.11.18) (Peptidase M 2) (Initiation factor 2-associated 67 kDa glycoprotein) (p67eIF2) (p67) 3.617 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 3.617 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 3.562 8 CCG1_HUMAN Voltage-dependent calcium channel gamma-1 subunit (Dihydropyridine-sensitive L-type, skeletal muscle calcium channel subunit gamma) 3.476 1 ACADS_HUMAN Short-chain specific acyl-CoA dehydrogenase, mitochondrial (SCAD) (EC 1.3.99.2) (Butyryl-CoA dehydrogenase) 3.476 2 ACADM_HUMAN Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (MCAD) (EC 1.3.99.3) 3.476 2 GCDH_HUMAN Glutaryl-CoA dehydrogenase, mitochondrial (GCD) (EC 1.3.99.7) 3.476 4 ACAD8_HUMAN Isobutyryl-CoA dehydrogenase, mitochondrial (EC 1.3.99.-) (Acyl-CoA dehydrogenase family member 8) (ACAD-8) (Activator-recruited cofactor 42 kDa component) (ARC42) 3.476 2 IVD_HUMAN Isovaleryl-CoA dehydrogenase, mitochondrial (IVD) (EC 1.3.99.10) 3.476 2 ACDSB_HUMAN Short/branched chain specific acyl-CoA dehydrogenase, mitochondrial (SBCAD) (EC 1.3.99.-) (2-methyl branched chain acyl-CoA dehydrogenase) (2-MEBCAD) (2-methylbutyryl-coenzyme A dehydrogenase) (2-methylbutyryl-CoA dehydrogenase) 3.411 1 KCNH7_HUMAN Potassium voltage-gated channel subfamily H member 7 (Voltage-gated potassium channel subunit Kv11.3) (Ether-a-go-go-related gene potassium channel 3) (Ether-a-go-go-related protein 3) (Eag-related protein 3) (ERG-3) (hERG-3) 3.22 3 FAS_HUMAN Fatty acid synthase (EC 2.3.1.85) [Includes: [Acyl-carrier-protein] S-acetyltransferase (EC 2.3.1.38), [Acyl-carrier-protein] S-malonyltransferase (EC 2.3.1.39), 3-oxoacyl-[acyl-carrier-protein] synthase (EC 2.3.1.41), 3-oxoacyl-[acyl-carrier-protein] reductase (EC 1.1.1.100), 3-hydroxypalmitoyl-[acyl-carrier-protein] dehydratase (EC 4.2.1.61), Enoyl-[acyl-carrier-protein] reductase (EC 1.3.1.10), Oleoyl-[acyl-carrier-protein] hydrolase (EC 3.1.2.14)] 2.939 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 2.885 1 A2MG_HUMAN Alpha-2-macroglobulin (Alpha-2-M) (C3 and PZP-like alpha-2-macroglobulin domain-containing protein 5) 2.434 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 2.31 2 METK2_HUMAN S-adenosylmethionine synthetase isoform type-2 (AdoMet synthetase 2) (EC 2.5.1.6) (Methionine adenosyltransferase 2) (MAT 2) (Methionine adenosyltransferase II) (MAT-II) 2.31 2 METK1_HUMAN S-adenosylmethionine synthetase isoform type-1 (AdoMet synthetase 1) (EC 2.5.1.6) (Methionine adenosyltransferase 1) (MAT 1) (Methionine adenosyltransferase I/III) (MAT-I/III) 2.277 3 PNPO_HUMAN Pyridoxine-5'-phosphate oxidase (EC 1.4.3.5) (Pyridoxamine-phosphate oxidase) 2.24 3 RIFK_HUMAN Riboflavin kinase (EC 2.7.1.26) (ATP:riboflavin 5'-phosphotransferase) (Flavokinase) 2.117 1 ABCG1_HUMAN ATP-binding cassette sub-family G member 1 (ATP-binding cassette transporter 8) (White protein homolog) 2.117 7 ABCG2_HUMAN ATP-binding cassette sub-family G member 2 (Placenta-specific ATP-binding cassette transporter) (Breast cancer resistance protein) (Mitoxantrone resistance-associated protein) (CDw338) (CD antigen CD338) 2.061 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 2.061 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 1.819 8 RXRB_HUMAN Retinoic acid receptor RXR-beta (Retinoid X receptor beta) (Nuclear receptor subfamily 2 group B member 2) 1.819 6 RARG1_HUMAN nil 1.819 6 PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group C member 3) 1.819 7 RARA_HUMAN Retinoic acid receptor alpha (RAR-alpha) (Nuclear receptor subfamily 1 group B member 1) 1.819 1 ERR3_HUMAN Estrogen-related receptor gamma (Estrogen receptor-related protein 3) (ERR gamma-2) (Nuclear receptor subfamily 3 group B member 3) 1.819 1 THB2_HUMAN nil 1.819 7 RARB_HUMAN Retinoic acid receptor beta (RAR-beta) (Nuclear receptor subfamily 1 group B member 2) (RAR-epsilon) (HBV-activated protein) 1.819 6 PXR_HUMAN nil 1.819 5 PPARD_HUMAN Peroxisome proliferator-activated receptor delta (PPAR-delta) (Peroxisome proliferator-activated receptor beta) (PPAR-beta) (Nuclear receptor subfamily 1 group C member 2) (Nuclear hormone receptor 1) (NUC1) (NUCI) 1.819 8 THB1_HUMAN nil 1.819 10 RARG2_HUMAN nil 1.819 1 NR1H4_HUMAN Bile acid receptor (Farnesoid X-activated receptor) (Farnesol receptor HRR-1) (Nuclear receptor subfamily 1 group H member 4) (Retinoid X receptor-interacting protein 14) (RXR-interacting protein 14) 1.819 9 VDR_HUMAN Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily 1 group I member 1) 1.819 7 PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (PPAR-alpha) (Nuclear receptor subfamily 1 group C member 1) 1.819 6 MCR_HUMAN Mineralocorticoid receptor (MR) (Nuclear receptor subfamily 3 group C member 2) 1.819 3 NR1H2_HUMAN Oxysterols receptor LXR-beta (Liver X receptor beta) (Nuclear receptor subfamily 1 group H member 2) (Ubiquitously-expressed nuclear receptor) (Nuclear receptor NER) 1.819 2 THA_HUMAN Thyroid hormone receptor alpha (Nuclear receptor subfamily 1 group A member 1) (c-erbA-alpha) (c-erbA-1) (V-erbA-related protein 7) (EAR-7) 1.819 1 HNF4G_HUMAN Hepatocyte nuclear factor 4-gamma (HNF-4-gamma) (Nuclear receptor subfamily 2 group A member 2) 1.819 1 STF1_HUMAN Steroidogenic factor 1 (STF-1) (SF-1) (Nuclear receptor subfamily 5 group A member 1) (Adrenal 4-binding protein) (Steroid hormone receptor Ad4BP) (Fushi tarazu factor homolog 1) 1.785 2 IKKB_HUMAN Inhibitor of nuclear factor kappa-B kinase subunit beta (I-kappa-B-kinase beta) (IkBKB) (IKK-beta) (IKK-B) (EC 2.7.11.10) (I-kappa-B kinase 2) (IKK2) (Nuclear factor NF-kappa-B inhibitor kinase beta) (NFKBIKB) 1.776 3 RENI_HUMAN Renin (EC 3.4.23.15) (Angiotensinogenase) 1.735 2 DPYD_HUMAN Dihydropyrimidine dehydrogenase [NADP+] (DHPDHase) (DPD) (EC 1.3.1.2) (Dihydrouracil dehydrogenase) (Dihydrothymine dehydrogenase) 1.726 1 P3C2A_HUMAN Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha (PtdIns-3-kinase C2 subunit alpha) (PI3K-C2-alpha) (EC 2.7.1.154) (Phosphoinositide 3-kinase-C2-alpha) 1.643 3 MGMT_HUMAN Methylated-DNA--protein-cysteine methyltransferase (EC 2.1.1.63) (6-O-methylguanine-DNA methyltransferase) (MGMT) (O-6-methylguanine-DNA-alkyltransferase) 1.635 1 CCND1_HUMAN G1/S-specific cyclin-D1 (PRAD1 oncogene) (B-cell lymphoma 1 protein) (BCL-1) (BCL-1 oncogene) 1.609 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 1.608 9 PYRD_HUMAN Dihydroorotate dehydrogenase, mitochondrial (DHOdehase) (EC 1.3.5.2) (Dihydroorotate oxidase) 1.6 3 IL6_HUMAN Interleukin-6 (IL-6) (B-cell stimulatory factor 2) (BSF-2) (Interferon beta-2) (IFN-beta-2) (Hybridoma growth factor) (CTL differentiation factor) (CDF) 1.558 2 KIF1A_HUMAN Kinesin-like protein KIF1A (Axonal transporter of synaptic vesicles) (Microtubule-based motor KIF1A) (Unc-104- and KIF1A-related protein) (hUnc-104) 1.531 3 APAF_HUMAN Apoptotic protease-activating factor 1 (APAF-1) 1.418 2 LIPP_HUMAN Pancreatic triacylglycerol lipase (Pancreatic lipase) (PL) (EC 3.1.1.3) 1.418 3 LIPL_HUMAN Lipoprotein lipase (LPL) (EC 3.1.1.34) 1.417 1 S14L3_HUMAN SEC14-like protein 3 (Tocopherol-associated protein 2) 1.417 1 S14L4_HUMAN SEC14-like protein 4 (Tocopherol-associated protein 3) 1.417 1 CRAL_HUMAN nil 1.417 2 TTPA_HUMAN Alpha-tocopherol transfer protein (Alpha-TTP) 1.417 2 S14L2_HUMAN SEC14-like protein 2 (Alpha-tocopherol-associated protein) (TAP) (hTAP) (Supernatant protein factor) (SPF) (Squalene transfer protein) 1.402 4 D1IP_HUMAN nil 1.402 1 DGKD_HUMAN Diacylglycerol kinase delta (DAG kinase delta) (EC 2.7.1.107) (Diglyceride kinase delta) (DGK-delta) (130 kDa diacylglycerol kinase) 1.395 1 PCAF_HUMAN nil 1.371 1 AXN1_HUMAN Axin-1 (Axis inhibition protein 1) (hAxin) 1.315 4 TY3H_HUMAN Tyrosine 3-monooxygenase (EC 1.14.16.2) (Tyrosine 3-hydroxylase) (TH) 1.302 11 PH4H_HUMAN Phenylalanine-4-hydroxylase (PAH) (EC 1.14.16.1) (Phe-4-monooxygenase) 1.302 3 TPH1_HUMAN Tryptophan 5-hydroxylase 1 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 1) 1.302 1 TPH2_HUMAN Tryptophan 5-hydroxylase 2 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 2) (Neuronal tryptophan hydroxylase) 1.285 2 PK3CG_HUMAN Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (PtdIns-3-kinase subunit gamma) (PI3-kinase subunit gamma) (PI3K-gamma) (EC 2.7.1.153) (Phosphatidylinositol-4,5-bisphosphate 3-kinase 110 kDa catalytic subunit gamma) (PtdIns-3-kinase subunit p110-gamma) (p120-PI3K) 1.246 1 APOB_HUMAN Apolipoprotein B-100 (Apo B-100) [Cleaved into: Apolipoprotein B-48 (Apo B-48)] 1.21 4 IP3KA_HUMAN Inositol-trisphosphate 3-kinase A (EC 2.7.1.127) (Inositol 1,4,5-trisphosphate 3-kinase A) (InsP 3-kinase A) (IP3 3-kinase A) (IP3K A) 1.179 3 ITAL_HUMAN Integrin alpha-L (Leukocyte adhesion glycoprotein LFA-1 alpha chain) (LFA-1A) (Leukocyte function-associated molecule 1 alpha chain) (CD11 antigen-like family member A) (CD antigen CD11a) 1.16 1 GHRHR_HUMAN Growth hormone-releasing hormone receptor (GHRH receptor) (Growth hormone-releasing factor receptor) (GRF receptor) (GRFR) 1.16 1 PTHR1_HUMAN nil 1.16 1 CALCR_HUMAN Calcitonin receptor (CT-R) 1.154 4 HEXB_HUMAN Beta-hexosaminidase subunit beta (EC 3.2.1.52) (N-acetyl-beta-glucosaminidase subunit beta) (Beta-N-acetylhexosaminidase subunit beta) (Hexosaminidase subunit B) (Cervical cancer proto-oncogene 7 protein) (HCC-7) [Cleaved into: Beta-hexosaminidase subunit beta chain B, Beta-hexosaminidase subunit beta chain A] 1.14 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) 1.092 6 PPCKC_HUMAN nil 1.076 6 FPPS_HUMAN Farnesyl pyrophosphate synthase (FPP synthase) (FPS) (Farnesyl diphosphate synthase) [Includes: Dimethylallyltranstransferase (EC 2.5.1.1), Geranyltranstransferase (EC 2.5.1.10)] 1.05 2 DPOLA_HUMAN DNA polymerase alpha catalytic subunit (EC 2.7.7.7) (DNA polymerase alpha catalytic subunit p180) 1.017 1 COAC_HUMAN Phosphopantothenoylcysteine decarboxylase (PPC-DC) (EC 4.1.1.36) (CoaC) 1.01 3 G6PI_HUMAN Glucose-6-phosphate isomerase (GPI) (EC 5.3.1.9) (Phosphoglucose isomerase) (PGI) (Phosphohexose isomerase) (PHI) (Autocrine motility factor) (AMF) (Neuroleukin) (NLK) (Sperm antigen 36) (SA-36) 1.006 1 Q15111_HUMAN nil 1.006 1 Q8N3E9_HUMAN nil 1.002 5 MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (EC 2.4.2.28) (5'-methylthioadenosine phosphorylase) (MTA phosphorylase) (MTAPase) 1.002 12 PNPH_HUMAN Purine nucleoside phosphorylase (PNP) (EC 2.4.2.1) (Inosine phosphorylase) 0.984 2 CAC1B_HUMAN Voltage-dependent N-type calcium channel subunit alpha-1B (Voltage-gated calcium channel subunit alpha Cav2.2) (Calcium channel, L type, alpha-1 polypeptide isoform 5) (Brain calcium channel III) (BIII) 0.984 5 CAC1A_HUMAN Voltage-dependent P/Q-type calcium channel subunit alpha-1A (Voltage-gated calcium channel subunit alpha Cav2.1) (Calcium channel, L type, alpha-1 polypeptide isoform 4) (Brain calcium channel I) (BI) #### component 37: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.354 1 SUB277 B-O 0.354 1 SUB7 >= 1 B 0.354 1 SUB275 B-C 0.099 384 SUB673 O=C-C=C-[#1] 0.095 3 SUB305 N-P 0.082 46 SUB231 >= 1 saturated or aromatic heteroatom-containing ring size 8 0.082 20 SUB623 O=C-O-C:C 0.082 29 SUB610 Cl-C-C-N-C 0.076 272 SUB799 CC1CC(O)CCC1 0.071 22 SUB362 C(~Cl)(~H) 0.071 1 SUB42 >= 1 K 0.069 1 SUB317 F-P 0.068 21 SUB344 C(~C)(~Cl)(~H) 0.066 8 SUB864 CC1C(N)CCC1 0.065 32 SUB230 >= 1 saturated or aromatic nitrogen-containing ring size 8 0.065 37 SUB632 O-C:C-O-[#1] 0.065 2 SUB60 >= 1 Co 0.063 290 SUB446 C(-H)(-N)(=C) 0.062 178 SUB591 C-C:C-O-[#1] 0.062 15 SUB835 NC1C(Cl)CCCC1 0.062 15 SUB772 Nc1c(Cl)cccc1 0.058 330 SUB778 CC1CCC(O)CC1 0.056 253 SUB433 C(-C)(-C)(=O) 0.055 679 SUB705 O=C-C-C-C-C-C-C 0.055 446 SUB647 O=C-N-C-[#1] 0.053 40 SUB395 N(~C)(~H)(~N) 0.052 5 SUB235 >= 2 any ring size 8 0.051 62 SUB158 >= 3 any ring size 5 0.048 50 SUB399 N(~H)(~N) 0.048 17 SUB133 >= 1 saturated or aromatic heteroatom-containing ring size 4 0.048 121 SUB243 >= 1 saturated or aromatic carbon-only ring size 9 0.047 3 SUB650 O=N-C:C-O 0.047 164 SUB701 O-C-C-C-C-C-O-C 0.047 18 SUB429 C(#C)(-H) 0.045 8 SUB152 >= 2 saturated or aromatic carbon-only ring size 5 0.044 194 SUB736 Cc1cc(O)ccc1 0.042 106 SUB302 N-O 0.042 14 SUB511 [#1]-N-N-[#1] 0.042 5 SUB172 >= 5 any ring size 5 0.042 30 SUB474 S-C:N:C 0.042 484 SUB499 O-C=C-C 0.041 49 SUB514 S:C:C-[#1] 0.041 122 SUB408 O(~C)(~P) 0.041 206 SUB674 O=C-C=C-N 0.041 80 SUB348 C(~C)(~H)(~O)(~O) 0.041 44 SUB523 C-N-N-[#1] 0.04 684 SUB452 C(-N)(=O) 0.04 1375 SUB435 C(-C)(-H)(=C) 0.04 86 SUB422 C=S 0.04 71 SUB207 >= 5 any ring size 6 0.039 96 SUB396 N(~C)(~O) 0.039 1515 SUB15 >= 1 N 0.039 198 SUB38 >= 1 Cl 0.039 78 SUB611 C-O-C-O-C 0.038 140 SUB861 CC1C(C)CCC1 0.038 1106 SUB300 N-H 0.038 188 SUB343 C(~C)(~Cl) 0.037 1793 SUB11 >= 4 C 0.037 1426 SUB447 C(-H)(=C) 0.037 5 SUB562 Cl-C-C=O 0.037 120 SUB825 OC1C(O)CCCC1 0.037 6 SUB229 >= 1 saturated or aromatic carbon-only ring size 8 0.037 1559 SUB179 >= 1 any ring size 6 0.036 23 SUB130 >= 1 any ring size 4 0.035 194 SUB295 C-Cl 0.035 64 SUB228 >= 1 any ring size 8 0.035 79 SUB576 O-C-C:C-O 0.035 10 SUB36 >= 4 S 0.035 14 SUB707 O=C-C-C-C-C(=O)-C 0.035 1501 SUB286 C-N 0.034 1 SUB330 C(~Br)(~H) 0.034 49 SUB161 >= 3 saturated or aromatic heteroatom-containing ring size 5 0.034 842 SUB685 O=C-C-C-C-C 0.034 96 SUB545 O-C:C-O 0.034 13 SUB630 S-C:C:C-N 0.033 335 SUB374 C(~H)(:N) 0.033 544 SUB554 O=C-C=C 0.033 241 SUB436 C(-C)(-H)(=N) 0.033 81 SUB515 O-N-C-C 0.033 621 SUB147 >= 1 saturated or aromatic heteroatom-containing ring size 5 0.033 1488 SUB352 C(~C)(~N) 0.033 730 SUB693 O=C-C-C-C-C-C 0.033 3 SUB411 P(~C)(~C) 0.033 1331 SUB600 [#1]-C-C=C-[#1] 0.033 1070 SUB394 N(~C)(~H) 0.032 8 SUB535 S-C:C-O 0.032 44 SUB456 N(-O)(=O) 0.032 15 SUB552 Cl-C-C-O 0.032 168 SUB189 >= 2 saturated or aromatic heteroatom-containing ring size 6 0.032 94 SUB762 Oc1c(O)cccc1 0.032 44 SUB402 N(~O)(~O) 0.032 127 SUB662 O-C-O-C-C 0.032 8 SUB763 Oc1c(S)cccc1 0.032 230 SUB373 C(~H)(:C)(:N) 0.032 127 SUB564 O-C-O-C 0.032 47 SUB559 O=N-C:C 0.032 59 SUB424 N=O 0.031 6 SUB649 O=N-C:C-N 0.031 1234 SUB517 [#1]-C=C-[#1] 0.03 943 SUB465 N-C-C=C # positive weight on protein domain 0.619 3 PF00227 Proteasome subunit 0.131 4 PF03098 Animal haem peroxidase 0.13 1 PF02159 Oestrogen receptor 0.1 1 PF01596 O-methyltransferase 0.095 3 PF01593 Flavin containing amine oxidoreductase 0.093 2 PF00191 Annexin 0.085 2 PF08674 Acetylcholinesterase tetramerisation domain 0.075 3 PF00135 Carboxylesterase 0.072 1 PF02180 Bcl-2 homology region 4 0.072 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.066 3 PF01401 Angiotensin-converting enzyme 0.063 2 PF03522 K-Cl Co-transporter type 1 (KCC1), 0.063 7 PF01007 Inward rectifier potassium channel 0.061 14 PF00324 Amino acid permease 0.06 1 PF05649 Peptidase family M13 0.06 1 PF01431 Peptidase family M13 0.056 3 PF00183 Hsp90 protein 0.054 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.051 2 PF00305 Lipoxygenase 0.051 9 PF00107 Zinc-binding dehydrogenase 0.05 1 PF02223 Thymidylate kinase 0.049 1 PF00097 Zinc finger, C3HC4 type (RING finger), 0.048 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.047 11 PF00018 SH3 domain 0.046 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.045 1 PF00536 SAM domain (Sterile alpha motif), 0.045 1 PF01404 Ephrin receptor ligand binding domain 0.044 1 PF02155 Glucocorticoid receptor 0.044 4 PF00351 Biopterin-dependent aromatic amino acid hydroxylase 0.042 1 PF00576 HIUase/Transthyretin family 0.042 1 PF08035 Opioids neuropeptide 0.042 1 PF00976 Corticotropin ACTH domain 0.042 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.041 1 PF02008 CXXC zinc finger domain 0.041 1 PF01426 BAH domain 0.041 1 PF06464 DMAP1-binding Domain 0.04 3 PF01842 ACT domain 0.04 2 PF08919 F-actin binding 0.039 18 PF00017 SH2 domain 0.039 1 PF09396 Thrombin light chain 0.038 2 PF00854 POT family 0.038 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.038 3 PF00128 Alpha amylase, catalytic domain 0.037 1 PF00146 NADH dehydrogenase 0.036 3 PF00531 Death domain 0.034 3 PF00643 B-box zinc finger 0.034 4 PF01477 PLAT/LH2 domain 0.033 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.03 1 PF02823 ATP synthase, Delta/Epsilon chain, beta-sandwich domain 0.029 1 PF08377 MAP2/Tau projection domain 0.029 1 PF00418 Tau and MAP protein, tubulin-binding repeat 0.028 1 PF12497 Estrogen receptor beta 0.028 2 PF02727 Copper amine oxidase, N2 domain 0.028 2 PF01179 Copper amine oxidase, enzyme domain 0.028 31 PF01094 Receptor family ligand binding region 0.028 2 PF02728 Copper amine oxidase, N3 domain 0.027 2 PF01122 Eukaryotic cobalamin-binding protein 0.026 3 PF00111 2Fe-2S iron-sulfur cluster binding domain 0.025 7 PF00056 lactate/malate dehydrogenase, NAD binding domain 0.025 10 PF00664 ABC transporter transmembrane region 0.025 7 PF02866 lactate/malate dehydrogenase, alpha/beta C-terminal domain 0.025 3 PF08702 Fibrinogen alpha/beta chain family 0.025 3 PF00147 Fibrinogen beta and gamma chains, C-terminal globular domain 0.025 1 PF02060 Slow voltage-gated potassium channel 0.024 3 PF02852 Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain 0.023 3 PF08403 Amino acid permease N-terminal 0.023 3 PF02898 Nitric oxide synthase, oxygenase domain 0.023 4 PF00579 tRNA synthetases class I (W and Y), 0.022 1 PF02888 Calmodulin binding domain 0.022 1 PF03530 Calcium-activated SK potassium channel 0.022 6 PF00364 Biotin-requiring enzyme 0.021 1 PF03062 MBOAT family 0.021 1 PF01588 Putative tRNA binding domain 0.021 1 PF03450 CO dehydrogenase flavoprotein C-terminal domain 0.021 4 PF00194 Eukaryotic-type carbonic anhydrase 0.021 2 PF02864 STAT protein, DNA binding domain 0.021 1 PF02394 Interleukin-1 propeptide 0.021 1 PF00631 GGL domain 0.021 6 PF00850 Histone deacetylase domain 0.021 1 PF10413 Amino terminal of the G-protein receptor rhodopsin 0.021 1 PF02738 Molybdopterin-binding domain of aldehyde dehydrogenase 0.021 1 PF01799 [2Fe-2S] binding domain 0.021 3 PF00156 Phosphoribosyl transferase domain 0.021 2 PF03414 Glycosyltransferase family 6 0.021 1 PF00941 FAD binding domain in molybdopterin dehydrogenase 0.021 1 PF01160 Vertebrate endogenous opioids neuropeptide 0.021 1 PF10397 Adenylosuccinate lyase C-terminus 0.021 2 PF01017 STAT protein, all-alpha domain 0.021 2 PF02865 STAT protein, protein interaction domain 0.021 1 PF01315 Aldehyde oxidase and xanthine dehydrogenase, a/b hammerhead domain 0.021 1 PF00340 Interleukin-1 / 18 0.02 1 PF00958 GMP synthase C terminal domain 0.02 5 PF02785 Biotin carboxylase C-terminal domain 0.02 2 PF07884 Vitamin K epoxide reductase family 0.02 4 PF01039 Carboxyl transferase domain 0.019 1 PF01642 Methylmalonyl-CoA mutase 0.019 1 PF12549 Tyrosine hydroxylase N terminal 0.019 2 PF00622 SPRY domain 0.019 1 PF03308 ArgK protein 0.019 1 PF01923 Cobalamin adenosyltransferase # high scoring drugs 46.707 3 93860 [(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid 5.556 1 4470566 1ft4 5.358 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 5.118 1 3690 N,2-bis(2-chloroethyl)-1-oxo-6-oxa-2-aza-1l^{5}-phosphacyclohexan-1-amine 5.08 1 5281081 (E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-diethyl-prop-2-enamide 4.468 1 104850 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-piperidyl)pyrazole-3-carboxamide 4.374 1 5327104 (3Z)-3-(3-chloro-4-hydroxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyrazole-4-carboxamide 4.037 8 3062316 N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide 3.945 1 298 2,2-dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide 3.854 6 24015 potassium chloride 3.805 2 123620 (9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 3.786 1 448014 1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea 3.748 1 4849 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid 3.676 5 2471 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid 3.657 4 18140 (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N,N-bis(2-chloroethyl)carbamate 3.641 1 449394 (2S)-2-acetamido-3-[4-(4-hydroxy-3,5-dinitro-phenoxy)phenyl]propanoic acid 3.598 1 34359 (2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methyl-propanoic acid 3.517 1 5326934 (5Z)-4-(1,3-benzodioxol-5-yl)-5-(3-ethyl-4-hydroxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxylic acid 3.501 1 34698 (5R,5aR,8aR,9S)-9-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(2-thienyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-6-one 3.45 1 21501 5-nitro-1H-indazole 3.43 1 1893 7-nitro-1H-indazole 3.415 1 24239 6-nitro-1H-indazole 3.364 2 36314 litaxel 3.313 1 2578 1,3-bis(2-chloroethyl)-1-nitroso-urea 3.294 2 148124 etaxel 3.293 1 439265 (2S)-2-[[(2R)-2-[[hydroxy-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phosphoryl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid 3.288 5 3341 6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol 3.275 4 3475 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(p-tolylsulfonyl)urea 3.198 1 23576 metaphanum 3.195 3 4037 2-(2,6-dichloro-3-methyl-anilino)benzoic acid 3.104 2 3702 4-chloro-N-(2-methylindolin-1-yl)-3-sulfamoyl-benzamide 3.059 1 5289289 (3R)-3-(prop-2-ynylamino)indan-5-ol 3.021 1 447961 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]thiazol-2-amine 2.974 1 5326879 [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone 2.967 3 3033 2-[2-(2,6-dichloroanilino)phenyl]acetic acid 2.959 2 3759 N'-benzyl-5-methyl-isoxazole-3-carbohydrazide 2.928 4 129211 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide 2.874 12 2265 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine 2.846 2 2803 N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine 2.836 4 5360515 trexone 2.826 1 104799 1-(2-chloroethyl)-3-(1-diethoxyphosphorylethyl)-1-nitroso-urea 2.81 4 28417 azol 2.809 1 3092847 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide 2.78 7 6324770 (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5,6-dihydroxy-indolin-1-ium-2-carboxylate 2.763 4 5284596 oxone 2.749 1 4630909 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one 2.717 3 5360630 buphine 2.696 1 3767 pyridine-4-carbohydrazide 2.691 1 26175 1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-amine 2.681 1 6323452 hylnaloxonium 2.656 1 447725 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(4-piperidyl)-3,4-dihydroquinolin-2-one 2.631 1 5281106 (3E)-3-[hydroxy-[(5-methylthiazol-2-yl)amino]methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 2.62 1 5284604 morphone 2.599 14 3562 2-bromo-2-chloro-1,1,1-trifluoro-ethane 2.58 1 5462328 cetylmorphine 2.573 4 26644 renorphine 2.573 2 40400 renorphine 2.565 1 4369477 2-(3,5-dichloro-4-hydroxyperoxy-anilino)benzoic acid 2.55 1 2094 1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one 2.547 0 97032 2,6-dichloro-4-(3,5-dichloro-4-hydroxy-phenyl)phenol 2.505 3 5284570 romorphone 2.498 1 5162452 4-[2-[[4-[3-(4-chlorocyclohexa-2,5-dien-1-ylidene)propylsulfanyl]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol 2.476 2 5936 2-[fluoro(isopropoxy)phosphoryl]oxypropane 2.464 3 5361092 orphanol 2.453 4 6047 (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid 2.439 1 6915944 (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 2.435 3 681 4-(2-aminoethyl)benzene-1,2-diol 2.407 2 48175 [(6S,9R,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate 2.382 2 5362129 (2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid 2.378 1 32798 [(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate 2.371 1 5983 [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate 2.369 2 36462 (5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-6-one 2.352 3 5288826 phine 2.324 1 36811 4-[2-[[3-(4-hydroxyphenyl)-1-methyl-propyl]amino]ethyl]benzene-1,2-diol 2.304 0 980 4-nitrophenol 2.298 1 11852 2,3,4,5,6-pentabromophenol 2.289 3 5734 1,2-benzoxazol-3-ylmethanesulfonamide 2.285 1 6447131 ecrolimus 2.279 1 449096 4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid 2.269 1 5282241 (6R,7R)-7-[[(Z)-2-(2-aminothiazol-4-yl)-5-hydroxy-5-oxo-pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate 2.263 1 5280805 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one 2.246 1 35330 [5-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-(4-methylbenzoyl)oxy-phenyl] 4-methylbenzoate 2.237 1 4347 N-benzyl-4-sulfamoyl-benzamide 2.228 4 5816 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol 2.226 1 1615 1-(1,3-benzodioxol-5-yl)-N-methyl-propan-2-amine 2.196 4 3406 4-methyl-1H-pyrazole 2.178 11 439260 4-[(1R)-2-amino-1-hydroxy-ethyl]benzene-1,2-diol 2.174 1 7741 2-(1H-pyrazol-5-yl)ethanamine 2.17 2 5359371 allorphan 2.167 2 5359421 ydromorphine 2.157 4 3779 4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol 2.136 3 3675 phenethylhydrazine 2.134 1 2216 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine 2.105 2 441278 tazocine 2.102 1 1989 1-(4-acetylphenyl)sulfonyl-3-cyclohexyl-urea 2.092 1 3033637 (E)-N1-[2-[[2-(dimethylaminomethyl)thiazol-4-yl]methylsulfanyl]ethyl]-N1'-methyl-2-nitro-ethene-1,1-diamine 2.072 1 5288685 1-[(3S)-5-(2-chlorophenyl)-3-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone 2.071 1 449146 2,3-dihydroxybenzamide 2.068 1 60789 4-[(1R)-1-hydroxy-2-[4-(4-hydroxyphenyl)butylamino]ethyl]benzene-1,2-diol 2.065 1 5289310 (1S)-N-prop-2-ynylindan-1-amine # high scoring proteins 13.586 1 PSB2_HUMAN Proteasome subunit beta type-2 (EC 3.4.25.1) (Proteasome component C7-I) (Macropain subunit C7-I) (Multicatalytic endopeptidase complex subunit C7-I) 13.586 1 PSB1_HUMAN Proteasome subunit beta type-1 (EC 3.4.25.1) (Proteasome component C5) (Macropain subunit C5) (Multicatalytic endopeptidase complex subunit C5) (Proteasome gamma chain) 13.586 1 PSB5_HUMAN Proteasome subunit beta type-5 (EC 3.4.25.1) (Proteasome epsilon chain) (Macropain epsilon chain) (Multicatalytic endopeptidase complex epsilon chain) (Proteasome subunit X) (Proteasome chain 6) (Proteasome subunit MB1) 5.443 5 BCL2_HUMAN Apoptosis regulator Bcl-2 4.973 5 DNMT1_HUMAN DNA (cytosine-5)-methyltransferase 1 (Dnmt1) (EC 2.1.1.37) (MCMT) (DNA methyltransferase HsaI) (DNA MTase HsaI) (M.HsaI) (CXXC-type zinc finger protein 9) 4.771 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 4.551 6 NEP_HUMAN Neprilysin (EC 3.4.24.11) (Neutral endopeptidase 24.11) (Neutral endopeptidase) (NEP) (Enkephalinase) (Atriopeptidase) (Common acute lymphocytic leukemia antigen) (CALLA) (CD antigen CD10) 4.499 1 XDH_HUMAN Xanthine dehydrogenase/oxidase [Includes: Xanthine dehydrogenase (XD) (EC 1.17.1.4), Xanthine oxidase (XO) (EC 1.17.3.2) (Xanthine oxidoreductase)] 3.933 17 ACES_HUMAN Acetylcholinesterase (AChE) (EC 3.1.1.7) 3.933 14 CHLE_HUMAN Cholinesterase (EC 3.1.1.8) (Acylcholine acylhydrolase) (Choline esterase II) (Butyrylcholine esterase) (Pseudocholinesterase) 3.778 3 COMT_HUMAN Catechol O-methyltransferase (EC 2.1.1.6) 3.598 2 EPHA2_HUMAN Ephrin type-A receptor 2 (EC 2.7.10.1) (Tyrosine-protein kinase receptor ECK) (Epithelial cell kinase) 3.227 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 2.623 3 TRI13_HUMAN Tripartite motif-containing protein 13 (Ret finger protein 2) (Putative tumor suppressor RFP2) (Leukemia-associated protein 5) (B-cell chronic lymphocytic leukemia tumor suppressor Leu5) (RING finger protein 77) 2.622 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 2.489 35 PGH1_HUMAN Prostaglandin G/H synthase 1 (EC 1.14.99.1) (Cyclooxygenase-1) (COX-1) (Prostaglandin-endoperoxide synthase 1) (Prostaglandin H2 synthase 1) (PGH synthase 1) (PGHS-1) (PHS 1) 2.489 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 2.489 42 PGH2_HUMAN Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (Prostaglandin-endoperoxide synthase 2) (Prostaglandin H2 synthase 2) (PGH synthase 2) (PGHS-2) (PHS II) 2.486 1 ANXA3_HUMAN Annexin A3 (Annexin-3) (Annexin III) (Lipocortin III) (Placental anticoagulant protein III) (PAP-III) (35-alpha calcimedin) (Inositol 1,2-cyclic phosphate 2-phosphohydrolase) 2.486 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 2.321 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 2.321 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 2.313 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 2.228 2 ABP1_HUMAN Amiloride-sensitive amine oxidase [copper-containing] (Diamine oxidase) (DAO) (EC 1.4.3.22) (Amiloride-binding protein) (ABP) (Histaminase) (Kidney amine oxidase) (KAO) 2.228 3 AOC3_HUMAN Membrane primary amine oxidase (EC 1.4.3.21) (Copper amine oxidase) (Semicarbazide-sensitive amine oxidase) (SSAO) (Vascular adhesion protein 1) (VAP-1) (HPAO) 2.211 1 MAP2_HUMAN Microtubule-associated protein 2 (MAP-2) 2.084 16 AOFB_HUMAN Amine oxidase [flavin-containing] B (EC 1.4.3.4) (Monoamine oxidase type B) (MAO-B) 2.084 6 AOFA_HUMAN Amine oxidase [flavin-containing] A (EC 1.4.3.4) (Monoamine oxidase type A) (MAO-A) 2.084 1 SMOX_HUMAN Spermine oxidase (EC 1.5.3.16) (Polyamine oxidase 1) (PAO-1) (PAOh1) 2.056 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 2.056 5 AMYS_HUMAN nil 2.049 1 STA5B_HUMAN Signal transducer and activator of transcription 5B 2.049 1 STAT1_HUMAN Signal transducer and activator of transcription 1-alpha/beta (Transcription factor ISGF-3 components p91/p84) 2.012 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 2.012 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 1.96 2 ABL2_HUMAN Tyrosine-protein kinase ABL2 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 2) (Abelson-related gene protein) (Tyrosine-protein kinase ARG) 1.96 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 1.943 1 COA2_HUMAN nil 1.943 1 COA1_HUMAN nil 1.923 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 1.901 1 MEFV_HUMAN Pyrin (Marenostrin) 1.891 8 DTYMK_HUMAN nil 1.879 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 1.879 1 ENPL_HUMAN Endoplasmin (Heat shock protein 90 kDa beta member 1) (94 kDa glucose-regulated protein) (GRP-94) (gp96 homolog) (Tumor rejection antigen 1) 1.879 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 1.708 3 KCNN4_HUMAN Intermediate conductance calcium-activated potassium channel protein 4 (SKCa 4) (SKCa4) (SK4) (KCa3.1) (KCa4) (IKCa1) (IK1) (Putative Gardos channel) 1.705 3 TPH1_HUMAN Tryptophan 5-hydroxylase 1 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 1) 1.705 11 PH4H_HUMAN Phenylalanine-4-hydroxylase (PAH) (EC 1.14.16.1) (Phe-4-monooxygenase) 1.705 1 TPH2_HUMAN Tryptophan 5-hydroxylase 2 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 2) (Neuronal tryptophan hydroxylase) 1.655 3 EST1_HUMAN Liver carboxylesterase 1 (EC 3.1.1.1) (Acyl-coenzyme A:cholesterol acyltransferase) (ACAT) (Monocyte/macrophage serine esterase) (HMSE) (Serine esterase 1) (Brain carboxylesterase hBr1) (Triacylglycerol hydrolase) (TGH) (Egasyn) (Retinyl ester hydrolase) (REH) (Cocaine carboxylesterase) 1.596 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 1.588 1 GALK1_HUMAN Galactokinase (EC 2.7.1.6) (Galactose kinase) 1.584 2 IL1B_HUMAN Interleukin-1 beta (IL-1 beta) (Catabolin) 1.572 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 1.563 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 1.562 4 TY3H_HUMAN Tyrosine 3-monooxygenase (EC 1.14.16.2) (Tyrosine 3-hydroxylase) (TH) 1.533 1 NDUS1_HUMAN NADH-ubiquinone oxidoreductase 75 kDa subunit, mitochondrial (EC 1.6.5.3) (EC 1.6.99.3) (Complex I-75kD) (CI-75kD) 1.444 1 ACE2_HUMAN Angiotensin-converting enzyme 2 (EC 3.4.17.-) (ACE-related carboxypeptidase) (Angiotensin-converting enzyme homolog) (ACEH) (Metalloprotease MPROT15) [Cleaved into: Processed angiotensin-converting enzyme 2] 1.444 9 ACET_HUMAN nil 1.444 16 ACE_HUMAN Angiotensin-converting enzyme (ACE) (EC 3.4.15.1) (EC 3.2.1.-) (Dipeptidyl carboxypeptidase I) (Kininase II) (CD antigen CD143) [Cleaved into: Angiotensin-converting enzyme, soluble form] 1.436 3 NNTM_HUMAN NAD(P) transhydrogenase, mitochondrial (EC 1.6.1.2) (Nicotinamide nucleotide transhydrogenase) (Pyridine nucleotide transhydrogenase) 1.416 1 P85A_HUMAN Phosphatidylinositol 3-kinase regulatory subunit alpha (PtdIns-3-kinase regulatory subunit alpha) (PI3-kinase regulatory subunit alpha) (PI3K regulatory subunit alpha) (Phosphatidylinositol 3-kinase 85 kDa regulatory subunit alpha) (PtdIns-3-kinase regulatory subunit p85-alpha) (PI3-kinase subunit p85-alpha) 1.41 7 NU1M_HUMAN NADH-ubiquinone oxidoreductase chain 1 (EC 1.6.5.3) (NADH dehydrogenase subunit 1) 1.387 2 TYPH_HUMAN Thymidine phosphorylase (TP) (EC 2.4.2.4) (TdRPase) (Platelet-derived endothelial cell growth factor) (PD-ECGF) (Gliostatin) 1.376 4 ADH7_HUMAN Alcohol dehydrogenase class 4 mu/sigma chain (EC 1.1.1.1) (Alcohol dehydrogenase class IV mu/sigma chain) (Retinol dehydrogenase) (Gastric alcohol dehydrogenase) 1.376 3 DHSO_HUMAN Sorbitol dehydrogenase (EC 1.1.1.14) (L-iditol 2-dehydrogenase) 1.376 7 ADH1B_HUMAN Alcohol dehydrogenase 1B (EC 1.1.1.1) (Alcohol dehydrogenase subunit beta) 1.376 4 ADH1G_HUMAN Alcohol dehydrogenase 1C (EC 1.1.1.1) (Alcohol dehydrogenase subunit gamma) 1.376 5 ADH1A_HUMAN Alcohol dehydrogenase 1A (EC 1.1.1.1) (Alcohol dehydrogenase subunit alpha) 1.376 5 ADHX_HUMAN Alcohol dehydrogenase class-3 (EC 1.1.1.1) (Alcohol dehydrogenase class-III) (Alcohol dehydrogenase 5) (Alcohol dehydrogenase class chi chain) (S-(hydroxymethyl)glutathione dehydrogenase) (EC 1.1.1.284) (Glutathione-dependent formaldehyde dehydrogenase) (GSH-FDH) (FALDH) (FDH) (EC 1.1.1.-) 1.376 1 ADH4_HUMAN Alcohol dehydrogenase 4 (EC 1.1.1.1) (Alcohol dehydrogenase class II pi chain) 1.376 3 QOR_HUMAN Quinone oxidoreductase (EC 1.6.5.5) (NADPH:quinone reductase) (Zeta-crystallin) 1.248 2 SYYC_HUMAN Tyrosyl-tRNA synthetase, cytoplasmic (EC 6.1.1.1) (Tyrosyl--tRNA ligase) (TyrRS) 1.242 1 NOS1_HUMAN Nitric oxide synthase, brain (EC 1.14.13.39) (bNOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Constitutive NOS) (NC-NOS) 1.236 1 TNR1A_HUMAN Tumor necrosis factor receptor superfamily member 1A (Tumor necrosis factor receptor 1) (TNF-R1) (Tumor necrosis factor receptor type I) (TNF-RI) (TNFR-I) (p60) (p55) (CD antigen CD120a) [Cleaved into: Tumor necrosis factor receptor superfamily member 1A, membrane form, Tumor necrosis factor-binding protein 1 (TBPI)] 1.221 2 DHB4_HUMAN Peroxisomal multifunctional enzyme type 2 (MFE-2) (D-bifunctional protein) (DBP) (17-beta-hydroxysteroid dehydrogenase 4) (17-beta-HSD 4) [Includes: 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35), 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholest-24-enoyl-CoA hydratase (EC 4.2.1.107)] 1.2 3 NFKB1_HUMAN Nuclear factor NF-kappa-B p105 subunit (Nuclear factor of kappa light polypeptide gene enhancer in B-cells 1) (DNA-binding factor KBF1) (EBP-1) [Cleaved into: Nuclear factor NF-kappa-B p50 subunit] 1.184 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 1.184 8 NOS2A_HUMAN nil 1.173 2 PUR8_HUMAN Adenylosuccinate lyase (ASL) (EC 4.3.2.2) (Adenylosuccinase) (ASase) 1.162 1 MCCA_HUMAN Methylcrotonoyl-CoA carboxylase subunit alpha, mitochondrial (MCCase subunit alpha) (EC 6.4.1.4) (3-methylcrotonyl-CoA carboxylase 1) (3-methylcrotonyl-CoA:carbon dioxide ligase subunit alpha) (3-methylcrotonyl-CoA carboxylase biotin-containing subunit) 1.162 1 PCCA_HUMAN Propionyl-CoA carboxylase alpha chain, mitochondrial (PCCase subunit alpha) (EC 6.4.1.3) (Propanoyl-CoA:carbon dioxide ligase subunit alpha) 1.161 2 AASS_HUMAN Alpha-aminoadipic semialdehyde synthase, mitochondrial (LKR/SDH) [Includes: Lysine ketoglutarate reductase (LKR) (LOR) (EC 1.5.1.8), Saccharopine dehydrogenase (SDH) (EC 1.5.1.9)] 1.137 6 ATPD_HUMAN ATP synthase subunit delta, mitochondrial (F-ATPase delta subunit) 1.124 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 1.124 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 1.124 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 1.123 2 MUTA_HUMAN Methylmalonyl-CoA mutase, mitochondrial (MCM) (EC 5.4.99.2) (Methylmalonyl-CoA isomerase) 1.116 2 PYC_HUMAN Pyruvate carboxylase, mitochondrial (EC 6.4.1.1) (Pyruvic carboxylase) (PCB) 1.096 3 FAS_HUMAN Fatty acid synthase (EC 2.3.1.85) [Includes: [Acyl-carrier-protein] S-acetyltransferase (EC 2.3.1.38), [Acyl-carrier-protein] S-malonyltransferase (EC 2.3.1.39), 3-oxoacyl-[acyl-carrier-protein] synthase (EC 2.3.1.41), 3-oxoacyl-[acyl-carrier-protein] reductase (EC 1.1.1.100), 3-hydroxypalmitoyl-[acyl-carrier-protein] dehydratase (EC 4.2.1.61), Enoyl-[acyl-carrier-protein] reductase (EC 1.3.1.10), Oleoyl-[acyl-carrier-protein] hydrolase (EC 3.1.2.14)] 1.092 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 1.092 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 1.081 1 DNL3_HUMAN nil 1.077 1 FIBB_HUMAN Fibrinogen beta chain [Cleaved into: Fibrinopeptide B] 1.077 1 FIBG_HUMAN Fibrinogen gamma chain 1.053 1 TRXR1_HUMAN Thioredoxin reductase 1, cytoplasmic (TR) (EC 1.8.1.9) (Thioredoxin reductase TR1) (KM-102-derived reductase-like factor) (Gene associated with retinoic and interferon-induced mortality 12 protein) (Gene associated with retinoic and IFN-induced mortality 12 protein) (GRIM-12) 1.03 3 S15A1_HUMAN Solute carrier family 15 member 1 (Peptide transporter 1) (Oligopeptide transporter, small intestine isoform) (Intestinal H(+)/peptide cotransporter) 1.03 1 S15A2_HUMAN Solute carrier family 15 member 2 (Peptide transporter 2) (Oligopeptide transporter, kidney isoform) (Kidney H(+)/peptide cotransporter) 0.974 1 ODP2_HUMAN Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex, mitochondrial (EC 2.3.1.12) (Dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase complex) (Pyruvate dehydrogenase complex component E2) (PDC-E2) (PDCE2) (70 kDa mitochondrial autoantigen of primary biliary cirrhosis) (PBC) (M2 antigen complex 70 kDa subunit) 0.959 1 NDUV1_HUMAN NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial (EC 1.6.5.3) (EC 1.6.99.3) (NADH-ubiquinone oxidoreductase 51 kDa subunit) (Complex I-51kD) (CI-51kD) (NADH dehydrogenase flavoprotein 1) #### component 38: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.26 20 SUB414 S(~C)(~H) 0.148 14 SUB511 [#1]-N-N-[#1] 0.125 185 SUB350 C(~C)(~H)(~S) 0.119 5 SUB235 >= 2 any ring size 8 0.113 208 SUB369 C(~H)(~S) 0.107 197 SUB694 O=C-C-C-C-C-O 0.106 411 SUB640 O-C-C-C-O 0.104 40 SUB395 N(~C)(~H)(~N) 0.1 8 SUB864 CC1C(N)CCC1 0.097 50 SUB399 N(~H)(~N) 0.096 18 SUB429 C(#C)(-H) 0.096 44 SUB523 C-N-N-[#1] 0.095 6 SUB229 >= 1 saturated or aromatic carbon-only ring size 8 0.093 340 SUB664 O-C-C-O-[#1] 0.091 14 SUB707 O=C-C-C-C-C(=O)-C 0.089 117 SUB706 O=C-C-C-C-C(O)-C 0.089 90 SUB606 O=C-C-O-C 0.08 192 SUB463 O-C-C=O 0.08 96 SUB695 O=C-C-C-C-C=O 0.08 192 SUB538 O=C-C-O 0.079 272 SUB799 CC1CC(O)CCC1 0.079 330 SUB778 CC1CCC(O)CC1 0.079 81 SUB515 O-N-C-C 0.077 446 SUB568 O-C-C-O 0.076 13 SUB843 CC1CC(N)CC1 0.074 106 SUB302 N-O 0.071 3 SUB305 N-P 0.069 96 SUB396 N(~C)(~O) 0.069 356 SUB703 O-C-C-C-C-C-N-C 0.067 333 SUB682 O-C-C-C-C-O 0.067 13 SUB119 >= 1 saturated or aromatic heteroatom-containing ring size 3 0.067 253 SUB433 C(-C)(-C)(=O) 0.064 232 SUB756 Cc1c(C)cccc1 0.063 527 SUB572 [#1]-C-O-[#1] 0.061 567 SUB340 C(~C)(~C)(~H)(~O) 0.061 1819 SUB345 C(~C)(~H) 0.06 376 SUB691 O-C-C-C-C-C-O 0.059 2 SUB118 >= 1 saturated or aromatic nitrogen-containing ring size 3 0.059 27 SUB418 C#C 0.059 6 SUB479 S-C=N-[#1] 0.059 27 SUB428 C(#C)(-C) 0.058 3 SUB126 >= 2 saturated or aromatic heteroatom-containing ring size 3 0.058 1033 SUB342 C(~C)(~C)(~O) 0.057 44 SUB783 OC1CCC(O)CC1 0.057 37 SUB834 NC1C(N)CCCC1 0.057 37 SUB771 Nc1c(N)cccc1 0.055 178 SUB591 C-C:C-O-[#1] 0.052 475 SUB556 N=C-C=C 0.049 1095 SUB357 C(~C)(:C)(:C) 0.049 269 SUB581 O=C-C-C-N 0.045 1211 SUB471 C:C-C=C 0.045 77 SUB389 C(:C)(:N)(:N) 0.045 1202 SUB585 C:C-C=C-C 0.045 366 SUB354 C(~C)(~S) 0.045 21 SUB344 C(~C)(~Cl)(~H) 0.045 22 SUB362 C(~Cl)(~H) 0.045 1211 SUB521 C=C-C:C 0.045 1202 SUB678 C-C=C-C:C 0.043 10 SUB742 Oc1cc(S)ccc1 0.043 10 SUB805 OC1CC(S)CCC1 0.043 107 SUB516 N-N-C-C 0.042 1206 SUB635 C-C-C:C-C 0.042 1 SUB125 >= 2 saturated or aromatic nitrogen-containing ring size 3 0.042 426 SUB692 O-C-C-C-C-C-N 0.042 1206 SUB669 C-C:C-C-C 0.042 418 SUB34 >= 1 S 0.041 1177 SUB619 C:C-C-C:C 0.041 484 SUB499 O-C=C-C 0.041 1197 SUB579 C-C:C-C:C 0.041 1176 SUB372 C(~H)(:C)(:C) 0.041 150 SUB687 O=C-C-C-C-O 0.041 53 SUB722 Oc1ccc(N)cc1 0.04 110 SUB738 Cc1cc(N)ccc1 0.04 1193 SUB604 C-C:C:C-C 0.04 9 SUB826 OC1C(S)CCCC1 0.04 1205 SUB553 C:C-C:C 0.039 194 SUB736 Cc1cc(O)ccc1 0.039 1253 SUB385 C(:C)(:C) 0.038 386 SUB531 N:C-C:C 0.038 37 SUB116 >= 1 any ring size 3 0.038 37 SUB632 O-C:C-O-[#1] 0.038 1238 SUB665 C-C=C-C=C 0.038 1247 SUB565 C=C-C=C 0.037 59 SUB424 N=O 0.037 1 SUB232 >= 1 unsaturated non-aromatic carbon-only ring size 8 0.037 249 SUB715 Cc1ccc(O)cc1 0.036 87 SUB651 O=C-N-C=O 0.036 1209 SUB609 C-C-C-C:C 0.036 364 SUB663 O-C-C-O-C 0.036 813 SUB21 >= 4 O 0.036 1219 SUB571 C:C-C-C 0.036 1209 SUB596 C:C-C-C-C 0.036 1214 SUB371 C(~H)(:C) 0.035 8 SUB763 Oc1c(S)cccc1 0.035 119 SUB301 N-N 0.035 84 SUB804 OC1CC(O)CCC1 0.035 4 SUB123 >= 2 any ring size 3 0.035 8 SUB535 S-C:C-O 0.035 910 SUB618 C-C-C-O-[#1] 0.035 212 SUB686 O=C-C-C-C-N # positive weight on protein domain 0.309 3 PF01593 Flavin containing amine oxidoreductase 0.177 1 PF02180 Bcl-2 homology region 4 0.177 2 PF02525 Flavodoxin-like fold 0.177 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.166 1 PF02159 Oestrogen receptor 0.14 1 PF00557 Metallopeptidase family M24 0.133 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.13 19 PF02798 Glutathione S-transferase, N-terminal domain 0.129 18 PF00043 Glutathione S-transferase, C-terminal domain 0.114 2 PF01048 Phosphorylase superfamily 0.097 3 PF00183 Hsp90 protein 0.092 2 PF00305 Lipoxygenase 0.092 2 PF00903 Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily 0.086 13 PF03171 2OG-Fe(II), oxygenase superfamily 0.082 4 PF03098 Animal haem peroxidase 0.079 1 PF01431 Peptidase family M13 0.079 3 PF00167 Fibroblast growth factor 0.079 1 PF05649 Peptidase family M13 0.074 2 PF07884 Vitamin K epoxide reductase family 0.074 1 PF01596 O-methyltransferase 0.072 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.071 3 PF00656 Caspase domain 0.066 10 PF00255 Glutathione peroxidase 0.064 2 PF02728 Copper amine oxidase, N3 domain 0.064 2 PF01179 Copper amine oxidase, enzyme domain 0.064 2 PF02727 Copper amine oxidase, N2 domain 0.063 3 PF02898 Nitric oxide synthase, oxygenase domain 0.057 1 PF00186 Dihydrofolate reductase 0.055 2 PF01082 Copper type II ascorbate-dependent monooxygenase, N-terminal domain 0.055 4 PF01477 PLAT/LH2 domain 0.054 5 PF00667 FAD binding domain 0.054 5 PF00258 Flavodoxin 0.054 6 PF00175 Oxidoreductase NAD-binding domain 0.053 1 PF00342 Phosphoglucose isomerase 0.052 1 PF03351 DOMON domain 0.052 2 PF00619 Caspase recruitment domain 0.051 1 PF01243 Pyridoxamine 5"-phosphate oxidase 0.051 1 PF10420 Cytokine interleukin-12p40 C-terminus 0.051 1 PF10590 Pyridoxine 5"-phosphate oxidase C-terminal dimerisation region 0.049 2 PF00145 C-5 cytosine-specific DNA methylase 0.048 1 PF08534 Redoxin 0.047 4 PF00229 TNF(Tumour Necrosis Factor), family 0.045 8 PF00413 Matrixin 0.044 1 PF01735 Lysophospholipase catalytic domain 0.044 1 PF01687 Riboflavin kinase 0.043 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.043 3 PF01842 ACT domain 0.043 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.042 4 PF01124 MAPEG family 0.042 4 PF00351 Biopterin-dependent aromatic amino acid hydroxylase 0.042 4 PF00211 Adenylate and Guanylate cyclase catalytic domain 0.041 7 PF01471 Putative peptidoglycan binding domain 0.041 7 PF00045 Hemopexin 0.04 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.04 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.04 1 PF03770 Inositol polyphosphate kinase 0.04 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.039 1 PF03062 MBOAT family 0.039 43 PF00069 Protein kinase domain 0.038 1 PF00778 DIX domain 0.038 1 PF08833 Axin beta-catenin binding domain 0.038 1 PF00931 NB-ARC domain 0.038 1 PF08983 Domain of unknown function (DUF1856), 0.038 1 PF00400 WD domain, G-beta repeat 0.037 2 PF08336 Prolyl 4-Hydroxylase alpha-subunit, N-terminal region 0.037 2 PF02668 Taurine catabolism dioxygenase TauD, TfdA family 0.037 4 PF00070 Pyridine nucleotide-disulphide oxidoreductase 0.036 2 PF00341 Platelet-derived growth factor (PDGF), 0.035 1 PF00340 Interleukin-1 / 18 0.035 2 PF03727 Hexokinase 0.035 1 PF01187 Macrophage migration inhibitory factor (MIF), 0.035 1 PF00265 Thymidine kinase 0.035 1 PF02394 Interleukin-1 propeptide 0.035 2 PF00349 Hexokinase 0.034 3 PF00531 Death domain 0.034 8 PF00079 Serpin (serine protease inhibitor), 0.034 2 PF02803 Thiolase, C-terminal domain 0.034 2 PF00108 Thiolase, N-terminal domain 0.033 1 PF00143 Interferon alpha/beta domain 0.032 1 PF03450 CO dehydrogenase flavoprotein C-terminal domain 0.032 1 PF02738 Molybdopterin-binding domain of aldehyde dehydrogenase 0.032 4 PF00757 Furin-like cysteine rich region 0.032 1 PF01315 Aldehyde oxidase and xanthine dehydrogenase, a/b hammerhead domain 0.032 1 PF00941 FAD binding domain in molybdopterin dehydrogenase 0.032 1 PF01799 [2Fe-2S] binding domain 0.032 8 PF07686 Immunoglobulin V-set domain 0.032 4 PF01030 Receptor L domain 0.031 1 PF00806 Pumilio-family RNA binding repeat 0.031 1 PF00303 Thymidylate synthase 0.031 3 PF02852 Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain 0.031 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.03 1 PF03199 Eukaryotic glutathione synthase 0.03 1 PF03917 Eukaryotic glutathione synthase, ATP binding domain 0.029 3 PF00111 2Fe-2S iron-sulfur cluster binding domain 0.029 1 PF06466 PCAF (P300/CBP-associated factor), N-terminal domain 0.029 1 PF00439 Bromodomain 0.029 4 PF00337 Galactoside-binding lectin 0.029 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.028 1 PF00377 Prion/Doppel alpha-helical domain 0.028 2 PF01347 Lipoprotein amino terminal region # high scoring drugs 7.96 2 3759 N'-benzyl-5-methyl-isoxazole-3-carbohydrazide 7.475 2 36314 litaxel 7.331 2 148124 etaxel 7.079 1 1893 7-nitro-1H-indazole 7.041 1 1649 3-bromo-7-nitro-2H-indazole 7.029 2 3637 phthalazin-1-ylhydrazine 6.625 1 394347 2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methyl-1,4-benzoquinone 6.587 1 24239 6-nitro-1H-indazole 6.505 1 21501 5-nitro-1H-indazole 6.369 1 5289289 (3R)-3-(prop-2-ynylamino)indan-5-ol 6.232 2 31304 rotoxinum 6.042 3 3675 phenethylhydrazine 5.894 1 34359 (2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methyl-propanoic acid 5.874 2 3052776 (1R)-N-prop-2-ynylindan-1-amine 5.874 1 5289310 (1S)-N-prop-2-ynylindan-1-amine 5.642 1 5289295 (1R)-N-methyl-N-prop-2-ynyl-indan-1-amine 5.485 1 3767 pyridine-4-carbohydrazide 5.045 1 123648 2-nitro-5-sulfanyl-benzoic acid 4.902 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 4.893 1 5326934 (5Z)-4-(1,3-benzodioxol-5-yl)-5-(3-ethyl-4-hydroxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxylic acid 4.818 1 8515 azolanthrone 4.803 3 446094 (2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol 4.803 1 439352 (2R,3S)-1,4-bis(sulfanyl)butane-2,3-diol 4.726 1 5287850 (2S)-2-benzyl-3-sulfanyl-propanoic acid 4.679 1 448573 5-fluoro-N-(2-sulfanylethyl)-1H-indole-2-carboxamide 4.676 1 5289086 (2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexanone 4.592 1 448288 (2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(p-tolyl)butanehydrazide 4.575 1 5281518 (2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxo-deca-2,4,6,8-tetraenoic acid 4.521 1 5327104 (3Z)-3-(3-chloro-4-hydroxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyrazole-4-carboxamide 4.459 1 1667 5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methyl-indole-4,7-dione 4.421 1 4470790 5-methoxy-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione 4.418 1 5280343 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one 4.38 1 447199 (2S,3R,4S,5R)-2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 4.36 3 5734 1,2-benzoxazol-3-ylmethanesulfonamide 4.261 1 115355 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione 4.209 1 449088 N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide 4.125 1 7741 2-(1H-pyrazol-5-yl)ethanamine 4.07 1 2094 1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one 4.051 1 9543424 (E)-3-[(R)-allylsulfinyl]prop-1-ene-1-thiol 4.04 1 5487301 1-[[(Z)-[5-(hydroxymethyl)indol-3-ylidene]methyl]amino]-2-pentyl-guanidine 4.036 0 980 4-nitrophenol 3.954 11 439260 4-[(1R)-2-amino-1-hydroxy-ethyl]benzene-1,2-diol 3.945 19 1567 2-sulfanylethanol 3.919 2 449205 (2S,3R)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 3.919 1 449207 (2S,3R)-2-[4-[2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 3.898 1 448577 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 3.814 4 3278 2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid 3.793 1 448171 1-tert-butyl-3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-1-ium-4-amine 3.776 2 449209 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 3.754 1 3132 2-[(2-benzyl-3-sulfanyl-propanoyl)amino]acetic acid 3.753 5 445154 5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol 3.746 1 298 2,2-dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide 3.738 1 8646 5-amino-2,3-dihydrotriazolo[4,5-d]pyrimidin-7-one 3.734 3 87642 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate 3.653 4 6443959 phenacyl (5Z)-5-[5-hydroxy-4-[(E)-3-hydroxy-4-methyl-oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate 3.617 1 3311411 phenylmethanesulfinic acid 3.603 1 2354 4-[N'-(4-carbamimidoylphenyl)iminohydrazino]benzamidine 3.601 1 5280805 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one 3.579 4 5816 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol 3.521 2 72281 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one 3.505 1 5353990 (2Z)-2-[amino(hydroxy)methylene]-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione 3.465 2 5381226 ampicin 3.458 1 656969 ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate 3.403 4 3406 4-methyl-1H-pyrazole 3.378 3 681 4-(2-aminoethyl)benzene-1,2-diol 3.331 3 4211 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene 3.305 4 5360515 trexone 3.298 20 5785 (2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-furan-3-one 3.298 1 176870 N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine 3.284 6 5281021 (2Z,4S,4aS,5aR,12aS)-2-[amino(hydroxy)methylene]-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione 3.276 11 443940 (2R,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxy-propanoic acid 3.244 9 3281 1-chloro-3-ethyl-pent-1-en-4-yn-3-ol 3.226 1 6058 2-aminoethanethiol 3.21 2 27686 5-[3-(2-carboxy-4-oxo-chromen-6-yl)oxy-2-hydroxy-propoxy]-4-oxo-chromene-2-carboxylic acid 3.207 1 5326935 (6Z)-4-ethyl-3-hydroxy-6-[4-(1H-imidazol-5-yl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,4-dien-1-one 3.139 2 71398 4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]benzene-1,2-diol 3.136 4 3779 4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol 3.129 1 14584 N-ethyl-3-phenyl-norbornan-2-amine 3.119 4 5284596 oxone 3.111 1 26757 N-methyl-N-[(1R)-1-methyl-2-phenyl-ethyl]prop-2-yn-1-amine 3.109 1 60789 4-[(1R)-1-hydroxy-2-[4-(4-hydroxyphenyl)butylamino]ethyl]benzene-1,2-diol 3.073 1 5289469 (2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-sulfanylheptanoyl]amino]propanoyl]amino]propanoic acid 3.047 1 3762 4-[1-hydroxy-2-(isopropylamino)butyl]benzene-1,2-diol 2.969 1 5288453 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 2.965 1 448572 2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide 2.958 2 444390 (2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid 2.955 2 40841 gan 2.938 2 6323490 ABUTIN 2.929 1 6323452 hylnaloxonium 2.917 1 5284604 morphone 2.909 2 6759 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 2.903 2 3899 5-methyl-N-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxamide 2.899 1 6950143 2,3-dihydroxybenzoate 2.894 1 4114 9-methoxyfuro[3,2-g]chromen-7-one 2.886 3 97535 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 2.882 1 5288609 (2R,4S,5S)-4-hydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid 2.836 1 448249 (2S)-2-[[(2S)-3-phenyl-2-[[(2R)-3-phenyl-2-sulfanyl-propanoyl]amino]propanoyl]amino]propanoic acid 2.831 1 4497 O3-isopropyl O5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 2.825 1 23576 metaphanum 2.823 1 7245 2-chlorophenol # high scoring proteins 13.49 5 BCL2_HUMAN Apoptosis regulator Bcl-2 6.791 1 SMOX_HUMAN Spermine oxidase (EC 1.5.3.16) (Polyamine oxidase 1) (PAO-1) (PAOh1) 6.791 6 AOFA_HUMAN Amine oxidase [flavin-containing] A (EC 1.4.3.4) (Monoamine oxidase type A) (MAO-A) 6.791 16 AOFB_HUMAN Amine oxidase [flavin-containing] B (EC 1.4.3.4) (Monoamine oxidase type B) (MAO-B) 6.726 1 XDH_HUMAN Xanthine dehydrogenase/oxidase [Includes: Xanthine dehydrogenase (XD) (EC 1.17.1.4), Xanthine oxidase (XO) (EC 1.17.3.2) (Xanthine oxidoreductase)] 5.988 6 NEP_HUMAN Neprilysin (EC 3.4.24.11) (Neutral endopeptidase 24.11) (Neutral endopeptidase) (NEP) (Enkephalinase) (Atriopeptidase) (Common acute lymphocytic leukemia antigen) (CALLA) (CD antigen CD10) 5.945 1 JAD1D_HUMAN nil 5.457 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 5.351 9 AMPM2_HUMAN Methionine aminopeptidase 2 (MetAP 2) (MAP 2) (EC 3.4.11.18) (Peptidase M 2) (Initiation factor 2-associated 67 kDa glycoprotein) (p67eIF2) (p67) 5.205 3 AOC3_HUMAN Membrane primary amine oxidase (EC 1.4.3.21) (Copper amine oxidase) (Semicarbazide-sensitive amine oxidase) (SSAO) (Vascular adhesion protein 1) (VAP-1) (HPAO) 5.205 2 ABP1_HUMAN Amiloride-sensitive amine oxidase [copper-containing] (Diamine oxidase) (DAO) (EC 1.4.3.22) (Amiloride-binding protein) (ABP) (Histaminase) (Kidney amine oxidase) (KAO) 5.083 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 4.784 4 NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (EC 1.10.99.2) (NRH dehydrogenase [quinone] 2) (NRH:quinone oxidoreductase 2) (Quinone reductase 2) (QR2) 4.784 8 NQO1_HUMAN NAD(P)H dehydrogenase [quinone] 1 (EC 1.6.5.2) (Quinone reductase 1) (QR1) (NAD(P)H:quinone oxidoreductase 1) (DT-diaphorase) (DTD) (Azoreductase) (Phylloquinone reductase) (Menadione reductase) 4.373 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 4.329 3 APAF_HUMAN Apoptotic protease-activating factor 1 (APAF-1) 4.08 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 4.071 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 4.071 8 NOS2A_HUMAN nil 3.861 3 PNPO_HUMAN Pyridoxine-5'-phosphate oxidase (EC 1.4.3.5) (Pyridoxamine-phosphate oxidase) 3.699 1 NOS1_HUMAN Nitric oxide synthase, brain (EC 1.14.13.39) (bNOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Constitutive NOS) (NC-NOS) 3.632 5 DNMT1_HUMAN DNA (cytosine-5)-methyltransferase 1 (Dnmt1) (EC 2.1.1.37) (MCMT) (DNA methyltransferase HsaI) (DNA MTase HsaI) (M.HsaI) (CXXC-type zinc finger protein 9) 3.547 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 3.547 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 3.483 2 DOPO_HUMAN Dopamine beta-hydroxylase (EC 1.14.17.1) (Dopamine beta-monooxygenase) [Cleaved into: Soluble dopamine beta-hydroxylase] 3.44 1 AXN1_HUMAN Axin-1 (Axis inhibition protein 1) (hAxin) 3.392 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 3.392 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 3.392 1 ENPL_HUMAN Endoplasmin (Heat shock protein 90 kDa beta member 1) (94 kDa glucose-regulated protein) (GRP-94) (gp96 homolog) (Tumor rejection antigen 1) 3.093 12 PNPH_HUMAN Purine nucleoside phosphorylase (PNP) (EC 2.4.2.1) (Inosine phosphorylase) 3.093 5 MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (EC 2.4.2.28) (5'-methylthioadenosine phosphorylase) (MTA phosphorylase) (MTAPase) 3.084 4 RIR1_HUMAN Ribonucleoside-diphosphate reductase large subunit (EC 1.17.4.1) (Ribonucleoside-diphosphate reductase subunit M1) (Ribonucleotide reductase large subunit) 2.959 2 CASP1_HUMAN Caspase-1 (CASP-1) (EC 3.4.22.36) (Interleukin-1 beta convertase) (IL-1BC) (Interleukin-1 beta-converting enzyme) (IL-1 beta-converting enzyme) (ICE) (p45) [Cleaved into: Caspase-1 subunit p20, Caspase-1 subunit p10] 2.847 3 COMT_HUMAN Catechol O-methyltransferase (EC 2.1.1.6) 2.681 3 MTRR_HUMAN Methionine synthase reductase, mitochondrial (MSR) (EC 1.16.1.8) 2.681 2 NCPR_HUMAN NADPH--cytochrome P450 reductase (CPR) (P450R) (EC 1.6.2.4) 2.653 2 IL1B_HUMAN Interleukin-1 beta (IL-1 beta) (Catabolin) 2.482 1 HPPD_HUMAN 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27) (4-hydroxyphenylpyruvic acid oxidase) (HPPDase) (4HPPD) (HPD) 2.482 6 LGUL_HUMAN Lactoylglutathione lyase (EC 4.4.1.5) (Methylglyoxalase) (Aldoketomutase) (Glyoxalase I) (Glx I) (Ketone-aldehyde mutase) (S-D-lactoylglutathione methylglyoxal lyase) 2.405 1 PCAF_HUMAN nil 2.322 6 GSTA1_HUMAN Glutathione S-transferase A1 (EC 2.5.1.18) (GTH1) (GST HA subunit 1) (GST-epsilon) (GSTA1-1) (GST class-alpha member 1) 2.322 4 GSTM2_HUMAN Glutathione S-transferase Mu 2 (EC 2.5.1.18) (GSTM2-2) (GST class-mu 2) 2.322 1 GSTA5_HUMAN Glutathione S-transferase A5 (EC 2.5.1.18) (Glutathione S-transferase A5-5) (GST class-alpha member 5) 2.322 1 GSTM4_HUMAN Glutathione S-transferase Mu 4 (EC 2.5.1.18) (GSTM4-4) (GST class-mu 4) (GST-Mu2) 2.322 8 GSTP1_HUMAN Glutathione S-transferase P (EC 2.5.1.18) (GST class-pi) (GSTP1-1) 2.322 2 MAAI_HUMAN Maleylacetoacetate isomerase (MAAI) (EC 5.2.1.2) (Glutathione S-transferase zeta 1) (EC 2.5.1.18) (GSTZ1-1) 2.322 1 Q5TZY3_HUMAN nil 2.322 3 PTGD2_HUMAN nil 2.322 1 GSTM5_HUMAN Glutathione S-transferase Mu 5 (EC 2.5.1.18) (GSTM5-5) (GST class-mu 5) 2.322 1 GSTA3_HUMAN Glutathione S-transferase A3 (EC 2.5.1.18) (Glutathione S-transferase A3-3) (GST class-alpha member 3) 2.322 1 GSTA4_HUMAN Glutathione S-transferase A4 (EC 2.5.1.18) (Glutathione S-transferase A4-4) (GST class-alpha member 4) 2.322 3 GSTM1_HUMAN Glutathione S-transferase Mu 1 (EC 2.5.1.18) (GSTM1-1) (GST class-mu 1) (GSTM1a-1a) (GSTM1b-1b) (GST HB subunit 4) (GTH4) 2.322 1 GSTO1_HUMAN Glutathione S-transferase omega-1 (GSTO-1) (EC 2.5.1.18) 2.322 1 GSTM3_HUMAN Glutathione S-transferase Mu 3 (EC 2.5.1.18) (GSTM3-3) (hGSTM3-3) (GST class-mu 3) 2.322 1 GSTT1_HUMAN Glutathione S-transferase theta-1 (EC 2.5.1.18) (GST class-theta-1) (Glutathione transferase T1-1) 2.322 1 GSTT2_HUMAN Glutathione S-transferase theta-2 (EC 2.5.1.18) (GST class-theta-2) 2.322 3 GSTA2_HUMAN Glutathione S-transferase A2 (EC 2.5.1.18) (GTH2) (GST HA subunit 2) (GST-gamma) (GSTA2-2) (GST class-alpha member 2) 2.317 2 DPOLA_HUMAN DNA polymerase alpha catalytic subunit (EC 2.7.7.7) (DNA polymerase alpha catalytic subunit p180) 2.274 4 GSHB_HUMAN Glutathione synthetase (GSH synthetase) (GSH-S) (EC 6.3.2.3) (Glutathione synthase) 2.243 1 TRXR1_HUMAN Thioredoxin reductase 1, cytoplasmic (TR) (EC 1.8.1.9) (Thioredoxin reductase TR1) (KM-102-derived reductase-like factor) (Gene associated with retinoic and interferon-induced mortality 12 protein) (Gene associated with retinoic and IFN-induced mortality 12 protein) (GRIM-12) 2.192 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 2.185 1 MMP16_HUMAN Matrix metalloproteinase-16 (MMP-16) (EC 3.4.24.-) (Membrane-type matrix metalloproteinase 3) (MT-MMP 3) (MTMMP3) (Membrane-type-3 matrix metalloproteinase) (MT3-MMP) (MT3MMP) (MMP-X2) 2.054 3 MPIP2_HUMAN M-phase inducer phosphatase 2 (EC 3.1.3.48) (Dual specificity phosphatase Cdc25B) 2.04 3 G6PI_HUMAN Glucose-6-phosphate isomerase (GPI) (EC 5.3.1.9) (Phosphoglucose isomerase) (PGI) (Phosphohexose isomerase) (PHI) (Autocrine motility factor) (AMF) (Neuroleukin) (NLK) (Sperm antigen 36) (SA-36) 2.001 6 VKOR1_HUMAN Vitamin K epoxide reductase complex subunit 1 (EC 1.1.4.1) (Vitamin K1 2,3-epoxide reductase subunit 1) 2.001 2 VKORL_HUMAN Vitamin K epoxide reductase complex subunit 1-like protein 1 (VKORC1-like protein 1) 1.993 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 1.953 1 GALK1_HUMAN Galactokinase (EC 2.7.1.6) (Galactose kinase) 1.946 2 IL12B_HUMAN Interleukin-12 subunit beta (IL-12B) (IL-12 subunit p40) (Cytotoxic lymphocyte maturation factor 40 kDa subunit) (CLMF p40) (NK cell stimulatory factor chain 2) (NKSF2) 1.932 3 MGMT_HUMAN Methylated-DNA--protein-cysteine methyltransferase (EC 2.1.1.63) (6-O-methylguanine-DNA methyltransferase) (MGMT) (O-6-methylguanine-DNA-alkyltransferase) 1.918 1 EGLN1_HUMAN Egl nine homolog 1 (EC 1.14.11.-) (Hypoxia-inducible factor prolyl hydroxylase 2) (HIF-prolyl hydroxylase 2) (HIF-PH2) (HPH-2) (Prolyl hydroxylase domain-containing protein 2) (PHD2) (SM-20) 1.917 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 1.917 4 P4HA1_HUMAN Prolyl 4-hydroxylase subunit alpha-1 (4-PH alpha-1) (EC 1.14.11.2) (Procollagen-proline,2-oxoglutarate-4-dioxygenase subunit alpha-1) 1.917 2 P4HA2_HUMAN Prolyl 4-hydroxylase subunit alpha-2 (4-PH alpha-2) (EC 1.14.11.2) (Procollagen-proline,2-oxoglutarate-4-dioxygenase subunit alpha-2) 1.9 4 HXK1_HUMAN Hexokinase-1 (EC 2.7.1.1) (Hexokinase type I) (HK I) (Brain form hexokinase) 1.9 1 HXK4_HUMAN Glucokinase (EC 2.7.1.2) (Hexokinase type IV) (HK IV) (Hexokinase-4) (HK4) (Hexokinase-D) 1.879 2 GCDH_HUMAN Glutaryl-CoA dehydrogenase, mitochondrial (GCD) (EC 1.3.99.7) 1.879 1 ACADS_HUMAN Short-chain specific acyl-CoA dehydrogenase, mitochondrial (SCAD) (EC 1.3.99.2) (Butyryl-CoA dehydrogenase) 1.879 2 ACDSB_HUMAN Short/branched chain specific acyl-CoA dehydrogenase, mitochondrial (SBCAD) (EC 1.3.99.-) (2-methyl branched chain acyl-CoA dehydrogenase) (2-MEBCAD) (2-methylbutyryl-coenzyme A dehydrogenase) (2-methylbutyryl-CoA dehydrogenase) 1.879 2 ACADM_HUMAN Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (MCAD) (EC 1.3.99.3) 1.879 2 IVD_HUMAN Isovaleryl-CoA dehydrogenase, mitochondrial (IVD) (EC 1.3.99.10) 1.879 4 ACAD8_HUMAN Isobutyryl-CoA dehydrogenase, mitochondrial (EC 1.3.99.-) (Acyl-CoA dehydrogenase family member 8) (ACAD-8) (Activator-recruited cofactor 42 kDa component) (ARC42) 1.861 1 THIL_HUMAN Acetyl-CoA acetyltransferase, mitochondrial (EC 2.3.1.9) (Acetoacetyl-CoA thiolase) (T2) 1.861 1 THIC_HUMAN Acetyl-CoA acetyltransferase, cytosolic (EC 2.3.1.9) (Cytosolic acetoacetyl-CoA thiolase) (Acetyl-CoA transferase-like protein) 1.846 3 PRDX5_HUMAN Peroxiredoxin-5, mitochondrial (EC 1.11.1.15) (Peroxiredoxin V) (Prx-V) (Peroxisomal antioxidant enzyme) (PLP) (Thioredoxin reductase) (Thioredoxin peroxidase PMP20) (Antioxidant enzyme B166) (AOEB166) (TPx type VI) (Liver tissue 2D-page spot 71B) (Alu corepressor 1) 1.819 8 PA24A_HUMAN Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase), Lysophospholipase (EC 3.1.1.5)] 1.813 6 MMP8_HUMAN Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL) 1.813 6 MMP9_HUMAN Matrix metalloproteinase-9 (MMP-9) (EC 3.4.24.35) (92 kDa type IV collagenase) (92 kDa gelatinase) (Gelatinase B) (GELB) [Cleaved into: 67 kDa matrix metalloproteinase-9, 82 kDa matrix metalloproteinase-9] 1.813 6 MMP12_HUMAN Macrophage metalloelastase (MME) (EC 3.4.24.65) (Matrix metalloproteinase-12) (MMP-12) (Macrophage elastase) (ME) (hME) 1.813 7 MMP13_HUMAN Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13) 1.813 14 MMP3_HUMAN Stromelysin-1 (SL-1) (EC 3.4.24.17) (Matrix metalloproteinase-3) (MMP-3) (Transin-1) 1.813 3 MMP2_HUMAN 72 kDa type IV collagenase (EC 3.4.24.24) (72 kDa gelatinase) (Matrix metalloproteinase-2) (MMP-2) (Gelatinase A) (TBE-1) [Cleaved into: PEX] 1.807 1 DLDH_HUMAN Dihydrolipoyl dehydrogenase, mitochondrial (EC 1.8.1.4) (Dihydrolipoamide dehydrogenase) (Glycine cleavage system L protein) 1.807 10 GSHR_HUMAN Glutathione reductase, mitochondrial (GRase) (GR) (EC 1.8.1.7) 1.802 1 ADA33_HUMAN Disintegrin and metalloproteinase domain-containing protein 33 (ADAM 33) (EC 3.4.24.-) 1.761 1 FGF4_HUMAN Fibroblast growth factor 4 (FGF-4) (Heparin secretory-transforming protein 1) (HSTF-1) (HST-1) (HST) (Transforming protein KS3) (Heparin-binding growth factor 4) (HBGF-4) 1.761 5 FGF1_HUMAN Heparin-binding growth factor 1 (HBGF-1) (Acidic fibroblast growth factor) (aFGF) (Beta-endothelial cell growth factor) (ECGF-beta) 1.761 5 FGF2_HUMAN Heparin-binding growth factor 2 (HBGF-2) (Basic fibroblast growth factor) (BFGF) 1.751 1 TPH2_HUMAN Tryptophan 5-hydroxylase 2 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 2) (Neuronal tryptophan hydroxylase) 1.751 3 TPH1_HUMAN Tryptophan 5-hydroxylase 1 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 1) #### component 39: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.173 96 SUB695 O=C-C-C-C-C=O 0.169 212 SUB686 O=C-C-C-C-N 0.137 3 SUB52 >= 1 Al 0.134 1 SUB7 >= 1 B 0.134 1 SUB277 B-O 0.134 1 SUB275 B-C 0.129 10 SUB36 >= 4 S 0.128 2 SUB848 OC1CC(N)CC1 0.12 1 SUB317 F-P 0.116 1819 SUB345 C(~C)(~H) 0.111 13 SUB190 >= 2 unsaturated non-aromatic carbon-only ring size 6 0.11 1727 SUB2 >= 8 H 0.11 3 SUB37 >= 8 S 0.103 75 SUB495 O=C-C:N 0.097 80 SUB688 O=C-C-C-C=O 0.097 106 SUB302 N-O 0.097 14 SUB707 O=C-C-C-C-C(=O)-C 0.095 96 SUB396 N(~C)(~O) 0.09 14 SUB784 OC1CCC(S)CC1 0.09 197 SUB694 O=C-C-C-C-C-O 0.09 14 SUB721 Oc1ccc(S)cc1 0.088 20 SUB623 O=C-O-C:C 0.081 81 SUB515 O-N-C-C 0.076 84 SUB253 >= 1 unsaturated non-aromatic carbon-only ring size 10 0.075 1834 SUB1 >= 4 H 0.073 70 SUB32 >= 2 P 0.073 131 SUB625 O=C-C:C-N 0.072 1185 SUB638 O-C-C-C-C 0.072 1657 SUB583 C-C-C-C-C 0.071 1836 SUB285 C-C 0.071 12 SUB867 OC1C(O)CCC1 0.069 23 SUB215 >= 1 saturated or aromatic carbon-only ring size 7 0.069 1793 SUB11 >= 4 C 0.068 13 SUB467 N#C-C=C 0.068 269 SUB581 O=C-C-C-N 0.065 36 SUB751 Nc1cc(Cl)ccc1 0.065 419 SUB537 O=C-C-N 0.065 1109 SUB681 O-C-C-C-C-C 0.065 1 SUB330 C(~Br)(~H) 0.065 36 SUB814 NC1CC(Cl)CCC1 0.064 27 SUB409 O(~H)(~S) 0.063 314 SUB603 O=C-C-N-C 0.062 1 SUB140 >= 2 saturated or aromatic heteroatom-containing ring size 4 0.062 253 SUB433 C(-C)(-C)(=O) 0.062 11 SUB45 >= 2 Br 0.062 1 SUB137 >= 2 any ring size 4 0.062 37 SUB44 >= 1 Br 0.061 3 SUB332 C(~Br)(:N) 0.06 62 SUB645 C-C=N-N-C 0.06 6 SUB479 S-C=N-[#1] 0.058 54 SUB718 Cc1ccc(Cl)cc1 0.058 265 SUB696 O=C-C-C-C-C-N 0.058 1843 SUB10 >= 2 C 0.057 4 SUB246 >= 1 unsaturated non-aromatic carbon-only ring size 9 0.057 813 SUB21 >= 4 O 0.055 88 SUB862 CC1C(O)CCC1 0.055 88 SUB841 CC1CC(O)CC1 0.055 12 SUB809 SC1CC(S)CCC1 0.055 12 SUB746 Sc1cc(S)ccc1 0.054 5 SUB869 OC1C(N)CCC1 0.053 64 SUB228 >= 1 any ring size 8 0.053 465 SUB242 >= 1 any ring size 9 0.052 51 SUB18 >= 8 N 0.051 32 SUB230 >= 1 saturated or aromatic nitrogen-containing ring size 8 0.051 1837 SUB284 C-H 0.049 401 SUB683 O-C-C-C-C-N 0.049 74 SUB468 C=N-N-C 0.049 59 SUB781 CC1CCC(Cl)CC1 0.048 5 SUB148 >= 1 unsaturated non-aromatic carbon-only ring size 5 0.048 230 SUB151 >= 2 any ring size 5 0.048 31 SUB160 >= 3 saturated or aromatic nitrogen-containing ring size 5 0.047 160 SUB338 C(~C)(~C)(~C)(~O) 0.046 156 SUB504 Cl-C:C-[#1] 0.045 157 SUB599 Cl-C:C:C-C 0.045 36 SUB497 N:N-C-[#1] 0.044 795 SUB144 >= 1 any ring size 5 0.044 10 SUB742 Oc1cc(S)ccc1 0.044 159 SUB502 Cl-C:C-C 0.044 418 SUB17 >= 4 N 0.044 10 SUB805 OC1CC(S)CCC1 0.044 67 SUB518 N-N-C-N 0.043 31 SUB298 C-Br 0.043 1309 SUB593 N-C-C-C-C 0.043 426 SUB692 O-C-C-C-C-C-N 0.043 30 SUB328 C(~Br)(~C) 0.042 169 SUB592 Cl-C-C-C-C 0.042 201 SUB704 O-C-C-C-C-C(N)-C 0.042 162 SUB363 C(~Cl)(:C) 0.041 10 SUB469 O=S-C-N 0.041 171 SUB551 Cl-C-C-C 0.04 9 SUB846 OC1CC(O)CC1 0.039 127 SUB662 O-C-O-C-C 0.039 65 SUB364 C(~F)(~F) 0.039 127 SUB564 O-C-O-C 0.038 49 SUB23 >= 16 O 0.037 2 SUB118 >= 1 saturated or aromatic nitrogen-containing ring size 3 0.036 150 SUB687 O=C-C-C-C-O 0.036 205 SUB621 C:C-O-C-C 0.036 205 SUB633 C-C-O-C:C 0.036 1297 SUB356 C(~C)(:C) # positive weight on protein domain 0.233 3 PF00227 Proteasome subunit 0.172 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.172 1 PF03073 TspO/MBR family 0.154 2 PF08674 Acetylcholinesterase tetramerisation domain 0.143 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.143 2 PF02254 TrkA-N domain 0.137 1 PF00704 Glycosyl hydrolases family 18 0.137 1 PF01607 Chitin binding Peritrophin-A domain 0.134 1 PF09396 Thrombin light chain 0.132 3 PF00147 Fibrinogen beta and gamma chains, C-terminal globular domain 0.132 3 PF08702 Fibrinogen alpha/beta chain family 0.127 3 PF01590 GAF domain 0.125 3 PF00135 Carboxylesterase 0.121 2 PF02525 Flavodoxin-like fold 0.114 1 PF02159 Oestrogen receptor 0.097 1 PF02161 Progesterone receptor 0.092 3 PF00102 Protein-tyrosine phosphatase 0.09 7 PF00045 Hemopexin 0.09 7 PF01471 Putative peptidoglycan binding domain 0.089 2 PF07884 Vitamin K epoxide reductase family 0.087 8 PF00413 Matrixin 0.084 1 PF08035 Opioids neuropeptide 0.084 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.084 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.084 1 PF00976 Corticotropin ACTH domain 0.082 1 PF12160 Fibrinogen alpha C domain 0.08 18 PF00060 Ligand-gated ion channel 0.078 1 PF05652 Scavenger mRNA decapping enzyme (DcpS), N-terminal 0.078 9 PF00209 Sodium:neurotransmitter symporter family 0.077 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.069 3 PF02898 Nitric oxide synthase, oxygenase domain 0.068 4 PF03098 Animal haem peroxidase 0.067 8 PF01841 Transglutaminase-like superfamily 0.067 8 PF00927 Transglutaminase family, C-terminal ig like domain 0.067 31 PF01094 Receptor family ligand binding region 0.067 8 PF00868 Transglutaminase family 0.066 9 PF00497 Bacterial extracellular solute-binding proteins, family 3 0.064 1 PF02173 pKID domain 0.064 1 PF06327 Domain of Unknown Function (DUF1053), 0.063 1 PF00733 Asparagine synthase 0.062 1 PF00348 Polyprenyl synthetase 0.06 2 PF00273 Serum albumin family 0.06 2 PF00170 bZIP transcription factor 0.059 1 PF01735 Lysophospholipase catalytic domain 0.058 1 PF02166 Androgen receptor 0.053 4 PF00211 Adenylate and Guanylate cyclase catalytic domain 0.051 43 PF00069 Protein kinase domain 0.05 1 PF00097 Zinc finger, C3HC4 type (RING finger), 0.05 1 PF02155 Glucocorticoid receptor 0.05 2 PF00903 Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily 0.05 3 PF10565 N-methyl D-aspartate receptor 2B3 C-terminus 0.049 2 PF00305 Lipoxygenase 0.049 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.049 1 PF02267 ADP-ribosyl cyclase 0.047 9 PF10613 Ligated ion channel L-glutamate- and glycine-binding site 0.047 3 PF01459 Eukaryotic porin 0.047 2 PF04960 Glutaminase 0.045 5 PF00071 Ras family 0.045 2 PF00040 Fibronectin type II domain 0.044 1 PF01652 Eukaryotic initiation factor 4E 0.043 1 PF08983 Domain of unknown function (DUF1856), 0.041 4 PF01030 Receptor L domain 0.041 5 PF00667 FAD binding domain 0.041 5 PF00258 Flavodoxin 0.041 4 PF00757 Furin-like cysteine rich region 0.04 6 PF00175 Oxidoreductase NAD-binding domain 0.038 2 PF00208 Glutamate/Leucine/Phenylalanine/Valine dehydrogenase 0.038 2 PF02812 Glu/Leu/Phe/Val dehydrogenase, dimerisation domain 0.037 2 PF02142 MGS-like domain 0.037 7 PF00375 Sodium:dicarboxylate symporter family 0.036 18 PF00043 Glutathione S-transferase, C-terminal domain 0.036 19 PF02798 Glutathione S-transferase, N-terminal domain 0.035 2 PF03951 Glutamine synthetase, beta-Grasp domain 0.035 2 PF00120 Glutamine synthetase, catalytic domain 0.034 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.034 1 PF01808 AICARFT/IMPCHase bienzyme 0.034 2 PF00432 Prenyltransferase and squalene oxidase repeat 0.034 12 PF03953 Tubulin C-terminal domain 0.033 1 PF02934 GatB/GatE catalytic domain 0.033 2 PF00930 Dipeptidyl peptidase IV (DPP IV), N-terminal region 0.033 1 PF02038 ATP1G1/PLM/MAT8 family 0.033 1 PF00795 Carbon-nitrogen hydrolase 0.033 1 PF02637 GatB domain 0.032 6 PF00074 Pancreatic ribonuclease 0.032 8 PF00023 Ankyrin repeat 0.032 20 PF00067 Cytochrome P450 0.03 3 PF00749 tRNA synthetases class I (E and Q), , catalytic domain 0.029 2 PF00619 Caspase recruitment domain 0.029 1 PF02201 SWIB/MDM2 domain 0.029 1 PF00641 Zn-finger in Ran binding protein and others 0.029 2 PF01063 Aminotransferase class IV 0.028 2 PF01230 HIT domain 0.028 3 PF00643 B-box zinc finger 0.027 4 PF00689 Cation transporting ATPase, C-terminus 0.027 1 PF00377 Prion/Doppel alpha-helical domain 0.027 1 PF01596 O-methyltransferase 0.027 3 PF00167 Fibroblast growth factor 0.027 1 PF00498 FHA domain 0.027 1 PF12473 Kinesin protein 0.027 2 PF00024 PAN domain # high scoring drugs 17.389 3 93860 [(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid 9.721 4 6398525 aluminum; [(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4S,5R)-3,4,5-trisulfooxy-2-(sulfooxymethyl)tetrahydrofuran-2-yl]oxy-tetrahydropyran-4-yl] hydrogen sulfate; icosahydrate 8.73 1 5287673 (3aR,4R,5R,6R,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 8.697 1 5287668 (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methyleneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 6.509 1 4470790 5-methoxy-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione 6.145 2 5936 2-[fluoro(isopropoxy)phosphoryl]oxypropane 5.695 1 6918523 3-(1-methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxy-benzenesulfonamide 5.65 2 5212 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one 5.613 1 5724 2-[3-[(4-bromo-2-fluoro-phenyl)methyl]-7-chloro-2,4-dioxo-quinazolin-1-yl]acetic acid 5.548 1 4369414 [2-bromo-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate 5.385 1 1649 3-bromo-7-nitro-2H-indazole 5.278 5 31101 mocriptine 4.851 1 115355 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione 4.832 1 4469805 5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione 4.817 1 444410 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfooxy-tetrahydropyran-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4,5-dimethoxy-tetrahydropyran-2-carboxylic acid 4.794 1 448661 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-(4-sulfamoylphenyl)benzofuran-6-sulfonamide 4.756 1 60921 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-imidazole-4-carboxamide 4.748 3 9052 2-hydroxy-3-[1-(4-nitrophenyl)-3-oxo-butyl]chromen-4-one 4.743 1 1667 5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methyl-indole-4,7-dione 4.64 5 2910 3-(6-bicyclo[2.2.1]hept-2-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 4.623 0 5288366 (2S)-2-amino-5-[[(1R)-1-[[(4-bromo-N-hydroxy-anilino)-hydroxy-methyl]sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 4.376 6 5281021 (2Z,4S,4aS,5aR,12aS)-2-[amino(hydroxy)methylene]-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione 4.269 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 4.206 1 448660 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N,N-dimethyl-benzofuran-6-sulfonamide 4.187 1 656969 ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate 4.158 2 60726 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid 4.136 1 5288631 [(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxy-phenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone 4.132 1 5287492 N-[2,2-difluoro-2-[(2R)-2-piperidyl]ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]oxazolo[4,5-c]pyridin-4-amine 4.1 1 5287415 (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(methanesulfonamido)pyrrolidine-2-carbohydroxamic acid 3.986 4 4449 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one 3.981 1 445010 (2R)-4-(methoxyamino)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carbohydroxamic acid 3.965 1 441383 1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-isopropyl-piperazine 3.956 5 2720 6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 3.928 1 1949 [4-[6-[allyl(methyl)amino]hexoxy]-2-fluoro-phenyl]-(4-bromophenyl)methanone 3.924 2 55283 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one 3.921 5 3639 6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 3.906 4 16130295 sylol 3.855 1 110634 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one 3.829 1 16132441 irudin 3.825 1 5353990 (2Z)-2-[amino(hydroxy)methylene]-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione 3.815 3 16683036 (2-aminoacetyl)oxyaluminum dihydrate 3.813 2 3826 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid 3.777 1 4870 6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 3.737 1 168120 [(2R,3S,4R,5R)-5-(6-amino-8-bromo-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.704 2 3759 N'-benzyl-5-methyl-isoxazole-3-carbohydrazide 3.692 1 636380 decasodium (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfonatooxy-tetrahydropyran-2-carboxylate 3.68 2 5965 trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylammonio)phenoxy]carbonyl-amino]decyl]carbamoyl]oxyphenyl]ammonium dibromide 3.658 1 4614 3-(4,5-diphenyloxazol-2-yl)propanoic acid 3.655 5 2343 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 3.648 1 121959 [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-3H-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate 3.632 1 261000 (8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 3.483 2 2952 1-[[5-(4-nitrophenyl)-2-furyl]methyleneamino]imidazolidine-2,4-dione 3.451 1 448668 (2S)-1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol 3.438 2 446336 [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-3H-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate 3.417 2 3715 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid 3.399 6 5533 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 3.377 1 445018 (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-hexahydropyrimidine-4-carbohydroxamic acid 3.35 6 5560 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 3.324 1 5284537 roterone 3.262 8 26721 rphine 3.24 1 447994 5-[2-fluoro-5-[(E)-3-(3-hydroxy-2-methoxycarbonyl-phenoxy)prop-1-enyl]phenyl]isoxazole-3-carboxylic acid 3.203 1 16960 (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine 3.203 1 6834 3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine 3.202 1 2733 5-chloro-3H-1,3-benzoxazol-2-one 3.195 6 237 N4-(6-chloro-2-methoxy-acridin-9-yl)-N1,N1-diethyl-pentane-1,4-diamine 3.194 1 5289514 4-(4-fluorophenyl)-5-(3-isopropyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxazole 3.17 2 4020 5-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-ol 3.16 3 37720 [(2R,3R,4S,5R)-2-hydroxy-5-[(2S,3R,4S,5R)-5-hydroxy-3,4-disulfooxy-tetrahydropyran-2-yl]oxy-3-sulfooxy-tetrahydropyran-4-yl] hydrogen sulfate 3.129 3 97535 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 3.12 1 4369413 [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate 3.117 3 2801 3-(9-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine 3.112 1 2444 2-[(4-bromophenyl)-phenyl-methoxy]-N,N-dimethyl-ethanamine 3.084 1 6098 (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 3.08 1 100252 [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.059 6 4121 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 3.049 10 72287 (2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethyl-propan-1-amine 3.037 1 16129704 alirudin 3.023 1 5288814 (3R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carbohydroxamic acid 3.021 2 5719 N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethyl-acetamide 3.019 1 5289455 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5R)-5-[(4S)-4-[5-[(1S)-2-(azepan-1-yl)-2-oxo-1-phenyl-ethyl]-4-thioxo-pyrazolo[3,4-d]pyrimidin-2-yl]-3-carbamoyl-4H-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate 3.003 1 448535 5-bromo-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluoro-2-(2-fluoro-4-iodo-anilino)benzamide 2.992 1 104850 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-piperidyl)pyrazole-3-carboxamide 2.97 3 653 2-hydroxy-3-[(2-hydroxy-4-oxo-chromen-3-yl)methyl]chromen-4-one 2.964 3 74989 3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-naphthalene-1,2-dione 2.963 1 41987 3-(4-bromophenyl)-N,N-dimethyl-3-(3-pyridyl)prop-2-en-1-amine 2.951 14 3562 2-bromo-2-chloro-1,1,1-trifluoro-ethane 2.931 3 2431 (2-bromophenyl)methyl-ethyl-dimethyl-ammonium 2.898 1 93082 [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]methylphosphonic acid 2.898 1 448477 [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]methylphosphonic acid 2.89 1 656968 ethyl 1-(2-chlorophenyl)-3,5-dimethyl-pyrazole-4-carboxylate 2.864 1 447632 2-hydroxy-3-[(1S)-3-oxo-1-phenyl-butyl]chromen-4-one 2.864 3 6691 2-hydroxy-3-(3-oxo-1-phenyl-butyl)chromen-4-one 2.836 5 5073 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidyl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one 2.821 1 4495 N-(4-nitro-2-phenoxy-phenyl)methanesulfonamide 2.791 0 980 4-nitrophenol 2.79 1 448575 S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 4-nitrobutanethioate 2.775 2 3952261 4-methoxybenzenesulfinate 2.757 5 50294 9-ethyl-4,6-dioxo-10-propyl-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid 2.756 1 1483 2,4,6-tribromophenol 2.741 1 5327131 5-(3-bromophenyl)-N-(4-pyridylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine # high scoring proteins 10.338 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) 9.482 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 8.872 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 7.494 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 7.494 1 Q5SQR9_HUMAN nil 7.485 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 6.831 17 ACES_HUMAN Acetylcholinesterase (AChE) (EC 3.1.1.7) 6.831 14 CHLE_HUMAN Cholinesterase (EC 3.1.1.8) (Acylcholine acylhydrolase) (Choline esterase II) (Butyrylcholine esterase) (Pseudocholinesterase) 6.497 19 BZRP_HUMAN nil 5.822 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 5.761 1 FIBG_HUMAN Fibrinogen gamma chain 5.761 1 FIBB_HUMAN Fibrinogen beta chain [Cleaved into: Fibrinopeptide B] 5.499 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 5.057 1 PSB5_HUMAN Proteasome subunit beta type-5 (EC 3.4.25.1) (Proteasome epsilon chain) (Macropain epsilon chain) (Multicatalytic endopeptidase complex epsilon chain) (Proteasome subunit X) (Proteasome chain 6) (Proteasome subunit MB1) 5.057 1 PSB2_HUMAN Proteasome subunit beta type-2 (EC 3.4.25.1) (Proteasome component C7-I) (Macropain subunit C7-I) (Multicatalytic endopeptidase complex subunit C7-I) 5.057 1 PSB1_HUMAN Proteasome subunit beta type-1 (EC 3.4.25.1) (Proteasome component C5) (Macropain subunit C5) (Multicatalytic endopeptidase complex subunit C5) (Proteasome gamma chain) 4.914 3 MMP2_HUMAN 72 kDa type IV collagenase (EC 3.4.24.24) (72 kDa gelatinase) (Matrix metalloproteinase-2) (MMP-2) (Gelatinase A) (TBE-1) [Cleaved into: PEX] 4.914 6 MMP9_HUMAN Matrix metalloproteinase-9 (MMP-9) (EC 3.4.24.35) (92 kDa type IV collagenase) (92 kDa gelatinase) (Gelatinase B) (GELB) [Cleaved into: 67 kDa matrix metalloproteinase-9, 82 kDa matrix metalloproteinase-9] 4.178 2 PYR1_HUMAN CAD protein [Includes: Glutamine-dependent carbamoyl-phosphate synthase (EC 6.3.5.5), Aspartate carbamoyltransferase (EC 2.1.3.2), Dihydroorotase (EC 3.5.2.3)] 3.971 3 CREB1_HUMAN Cyclic AMP-responsive element-binding protein 1 (cAMP-responsive element-binding protein 1) (CREB-1) 3.808 1 MMP16_HUMAN Matrix metalloproteinase-16 (MMP-16) (EC 3.4.24.-) (Membrane-type matrix metalloproteinase 3) (MT-MMP 3) (MTMMP3) (Membrane-type-3 matrix metalloproteinase) (MT3-MMP) (MT3MMP) (MMP-X2) 3.703 14 MMP3_HUMAN Stromelysin-1 (SL-1) (EC 3.4.24.17) (Matrix metalloproteinase-3) (MMP-3) (Transin-1) 3.703 6 MMP8_HUMAN Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL) 3.703 7 MMP13_HUMAN Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13) 3.703 6 MMP12_HUMAN Macrophage metalloelastase (MME) (EC 3.4.24.65) (Matrix metalloproteinase-12) (MMP-12) (Macrophage elastase) (ME) (hME) 3.701 2 KIF1A_HUMAN Kinesin-like protein KIF1A (Axonal transporter of synaptic vesicles) (Microtubule-based motor KIF1A) (Unc-104- and KIF1A-related protein) (hUnc-104) 3.623 1 PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17) (EC 3.1.4.35) 3.623 2 PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) (Cyclic GMP-stimulated phosphodiesterase) (CGS-PDE) (cGSPDE) 3.623 10 PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE) 3.479 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 3.479 8 NOS2A_HUMAN nil 3.393 2 ADCY7_HUMAN Adenylate cyclase type 7 (EC 4.6.1.1) (Adenylate cyclase type VII) (ATP pyrophosphate-lyase 7) (Adenylyl cyclase 7) 3.194 4 NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (EC 1.10.99.2) (NRH dehydrogenase [quinone] 2) (NRH:quinone oxidoreductase 2) (Quinone reductase 2) (QR2) 3.194 8 NQO1_HUMAN NAD(P)H dehydrogenase [quinone] 1 (EC 1.6.5.2) (Quinone reductase 1) (QR1) (NAD(P)H:quinone oxidoreductase 1) (DT-diaphorase) (DTD) (Azoreductase) (Phylloquinone reductase) (Menadione reductase) 3.179 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 3.153 1 NOS1_HUMAN Nitric oxide synthase, brain (EC 1.14.13.39) (bNOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Constitutive NOS) (NC-NOS) 3.065 6 NMDE2_HUMAN Glutamate [NMDA] receptor subunit epsilon-2 (N-methyl D-aspartate receptor subtype 2B) (NMDAR2B) (NR2B) (N-methyl-D-aspartate receptor subunit 3) (hNR3) (NR3) 3.065 6 NMDE1_HUMAN Glutamate [NMDA] receptor subunit epsilon-1 (N-methyl D-aspartate receptor subtype 2A) (NMDAR2A) (NR2A) (hNR2A) 3.065 4 NMDE3_HUMAN Glutamate [NMDA] receptor subunit epsilon-3 (N-methyl D-aspartate receptor subtype 2C) (NMDAR2C) (NR2C) 2.896 4 DCPS_HUMAN Scavenger mRNA-decapping enzyme DcpS (EC 3.-.-.-) (DCS-1) (Hint-related 7meGMP-directed hydrolase) (Histidine triad protein member 5) (HINT-5) 2.859 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 2.821 3 FTCD_HUMAN Formimidoyltransferase-cyclodeaminase (Formiminotransferase-cyclodeaminase) (FTCD) (LCHC1) [Includes: Glutamate formimidoyltransferase (EC 2.1.2.5) (Glutamate formiminotransferase) (Glutamate formyltransferase), Formimidoyltetrahydrofolate cyclodeaminase (EC 4.3.1.4) (Formiminotetrahydrofolate cyclodeaminase)] 2.773 5 ASNS_HUMAN Asparagine synthetase [glutamine-hydrolyzing] (EC 6.3.5.4) (Glutamine-dependent asparagine synthetase) (Cell cycle control protein TS11) 2.692 3 EST1_HUMAN Liver carboxylesterase 1 (EC 3.1.1.1) (Acyl-coenzyme A:cholesterol acyltransferase) (ACAT) (Monocyte/macrophage serine esterase) (HMSE) (Serine esterase 1) (Brain carboxylesterase hBr1) (Triacylglycerol hydrolase) (TGH) (Egasyn) (Retinyl ester hydrolase) (REH) (Cocaine carboxylesterase) 2.691 1 WASP_HUMAN Wiskott-Aldrich syndrome protein (WASp) 2.638 1 TGM1_HUMAN Protein-glutamine gamma-glutamyltransferase K (EC 2.3.2.13) (Transglutaminase K) (TGase K) (TG(K)) (TGK) (Transglutaminase-1) (TGase-1) (Epidermal TGase) 2.638 2 TGM2_HUMAN Protein-glutamine gamma-glutamyltransferase 2 (EC 2.3.2.13) (Tissue transglutaminase) (Transglutaminase C) (TGase C) (TG(C)) (TGC) (Transglutaminase-2) (TGase-2) (Transglutaminase H) (TGase H) 2.638 3 F13A_HUMAN Coagulation factor XIII A chain (Coagulation factor XIIIa) (EC 2.3.2.13) (Protein-glutamine gamma-glutamyltransferase A chain) (Transglutaminase A chain) 2.638 1 TGM4_HUMAN Protein-glutamine gamma-glutamyltransferase 4 (EC 2.3.2.13) (Transglutaminase-4) (TGase-4) (Prostate transglutaminase) (Transglutaminase P) (TGase P) (TG(P)) (TGP) (Prostate-specific transglutaminase) (Fibrinoligase) 2.638 1 TGM5_HUMAN Protein-glutamine gamma-glutamyltransferase 5 (EC 2.3.2.13) (Transglutaminase-5) (TGase-5) (Transglutaminase X) (TGase X) (TG(X)) (TGX) 2.638 1 TGM7_HUMAN Protein-glutamine gamma-glutamyltransferase Z (Transglutaminase Z) (TGase Z) (TG(Z)) (TGZ) (EC 2.3.2.13) (Transglutaminase-7) (TGase-7) 2.638 5 TGM3_HUMAN Protein-glutamine gamma-glutamyltransferase E (EC 2.3.2.13) (Transglutaminase E) (TGase E) (TG(E)) (TGE) (Transglutaminase-3) (TGase-3) [Cleaved into: Protein-glutamine gamma-glutamyltransferase E 50 kDa non-catalytic chain, Protein-glutamine gamma-glutamyltransferase E 27 kDa catalytic chain] 2.638 1 TGM3L_HUMAN Protein-glutamine gamma-glutamyltransferase 6 (EC 2.3.2.13) (Transglutaminase-6) (TGase-6) (Transglutaminase-3-like) (TGase-3-like) (Transglutaminase Y) (TGase Y) 2.576 8 PA24A_HUMAN Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase), Lysophospholipase (EC 3.1.1.5)] 2.553 4 NMDZ1_HUMAN Glutamate [NMDA] receptor subunit zeta-1 (N-methyl-D-aspartate receptor subunit NR1) (NMD-R1) 2.469 2 GATB_HUMAN Probable glutamyl-tRNA(Gln) amidotransferase subunit B, mitochondrial (Glu-ADT subunit B) (EC 6.3.5.-) (Cytochrome oxidase assembly factor PET112 homolog) 2.469 3 TRI13_HUMAN Tripartite motif-containing protein 13 (Ret finger protein 2) (Putative tumor suppressor RFP2) (Leukemia-associated protein 5) (B-cell chronic lymphocytic leukemia tumor suppressor Leu5) (RING finger protein 77) 2.348 3 JUN_HUMAN Transcription factor AP-1 (Activator protein 1) (AP1) (Proto-oncogene c-Jun) (V-jun avian sarcoma virus 17 oncogene homolog) (p39) 2.341 6 VKOR1_HUMAN Vitamin K epoxide reductase complex subunit 1 (EC 1.1.4.1) (Vitamin K1 2,3-epoxide reductase subunit 1) 2.341 2 VKORL_HUMAN Vitamin K epoxide reductase complex subunit 1-like protein 1 (VKORC1-like protein 1) 2.337 1 SYQ_HUMAN Glutaminyl-tRNA synthetase (EC 6.1.1.18) (Glutamine--tRNA ligase) (GlnRS) 2.314 6 FPPS_HUMAN Farnesyl pyrophosphate synthase (FPP synthase) (FPS) (Farnesyl diphosphate synthase) [Includes: Dimethylallyltranstransferase (EC 2.5.1.1), Geranyltranstransferase (EC 2.5.1.10)] 2.252 3 PUR9_HUMAN Bifunctional purine biosynthesis protein PURH [Includes: Phosphoribosylaminoimidazolecarboxamide formyltransferase (EC 2.1.2.3) (5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase) (AICAR transformylase), IMP cyclohydrolase (EC 3.5.4.10) (Inosinicase) (IMP synthetase) (ATIC)] 2.244 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 2.189 1 MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (EC 6.3.2.-) (p53-binding protein Mdm2) (Oncoprotein Mdm2) (Double minute 2 protein) (Hdm2) 2.057 2 DPOLA_HUMAN DNA polymerase alpha catalytic subunit (EC 2.7.7.7) (DNA polymerase alpha catalytic subunit p180) 2.056 2 AASS_HUMAN Alpha-aminoadipic semialdehyde synthase, mitochondrial (LKR/SDH) [Includes: Lysine ketoglutarate reductase (LKR) (LOR) (EC 1.5.1.8), Saccharopine dehydrogenase (SDH) (EC 1.5.1.9)] 1.971 2 NCPR_HUMAN NADPH--cytochrome P450 reductase (CPR) (P450R) (EC 1.6.2.4) 1.971 3 MTRR_HUMAN Methionine synthase reductase, mitochondrial (MSR) (EC 1.16.1.8) 1.967 2 DHE4_HUMAN Glutamate dehydrogenase 2, mitochondrial (GDH 2) (EC 1.4.1.3) 1.967 3 DHE3_HUMAN Glutamate dehydrogenase 1, mitochondrial (GDH 1) (EC 1.4.1.3) 1.966 1 GRID2_HUMAN Glutamate receptor delta-2 subunit (GluR delta-2 subunit) 1.966 1 GRID1_HUMAN Glutamate receptor delta-1 subunit (GluR delta-1 subunit) 1.966 4 NMDE4_HUMAN Glutamate [NMDA] receptor subunit epsilon-4 (N-methyl D-aspartate receptor subtype 2D) (NMDAR2D) (NR2D) (EB11) 1.966 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 1.963 3 NNTM_HUMAN NAD(P) transhydrogenase, mitochondrial (EC 1.6.1.2) (Nicotinamide nucleotide transhydrogenase) (Pyridine nucleotide transhydrogenase) 1.955 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 1.918 3 APAF_HUMAN Apoptotic protease-activating factor 1 (APAF-1) 1.863 2 ENPP1_HUMAN Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (E-NPP 1) (Phosphodiesterase I/nucleotide pyrophosphatase 1) (Plasma-cell membrane glycoprotein PC-1) (Membrane component chromosome 6 surface marker 1) [Includes: Alkaline phosphodiesterase I (EC 3.1.4.1), Nucleotide pyrophosphatase (NPPase) (EC 3.6.1.9)] 1.815 2 SYEP_HUMAN Bifunctional aminoacyl-tRNA synthetase (Cell proliferation-inducing gene 32 protein) [Includes: Glutamyl-tRNA synthetase (EC 6.1.1.17) (Glutamate--tRNA ligase) (GluRS), Prolyl-tRNA synthetase (EC 6.1.1.15) (Proline--tRNA ligase)] 1.813 1 GLUD1_HUMAN nil 1.813 2 GLNA_HUMAN Glutamine synthetase (GS) (EC 6.3.1.2) (Glutamate--ammonia ligase) (Glutamate decarboxylase) (EC 4.1.1.15) 1.805 5 BST1_HUMAN ADP-ribosyl cyclase 2 (EC 3.2.2.5) (Cyclic ADP-ribose hydrolase 2) (cADPr hydrolase 2) (Bone marrow stromal antigen 1) (BST-1) (CD antigen CD157) 1.774 6 C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (C1-THF synthase) [Includes: Methylenetetrahydrofolate dehydrogenase (EC 1.5.1.5), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9), Formyltetrahydrofolate synthetase (EC 6.3.4.3)] 1.757 1 OPLA_HUMAN 5-oxoprolinase (EC 3.5.2.9) (5-oxo-L-prolinase) (5-OPase) (Pyroglutamase) 1.737 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 1.724 1 GRIA2_HUMAN Glutamate receptor 2 (GluR-2) (GluR-B) (GluR-K2) (Glutamate receptor ionotropic, AMPA 2) (AMPA-selective glutamate receptor 2) 1.724 1 GRIK3_HUMAN Glutamate receptor, ionotropic kainate 3 (Glutamate receptor 7) (GluR-7) (GluR7) (Excitatory amino acid receptor 5) (EAA5) 1.724 2 GRIK1_HUMAN Glutamate receptor, ionotropic kainate 1 (Glutamate receptor 5) (GluR-5) (GluR5) (Excitatory amino acid receptor 3) (EAA3) 1.724 1 GRIA3_HUMAN Glutamate receptor 3 (GluR-3) (GluR-C) (GluR-K3) (Glutamate receptor ionotropic, AMPA 3) (AMPA-selective glutamate receptor 3) 1.724 7 GRIA1_HUMAN Glutamate receptor 1 (GluR-1) (GluR-A) (GluR-K1) (Glutamate receptor ionotropic, AMPA 1) (AMPA-selective glutamate receptor 1) 1.724 1 GRIK4_HUMAN Glutamate receptor, ionotropic kainate 4 (Glutamate receptor KA-1) (KA1) (Excitatory amino acid receptor 1) (EAA1) 1.724 1 GRIK5_HUMAN Glutamate receptor, ionotropic kainate 5 (Glutamate receptor KA-2) (KA2) (Excitatory amino acid receptor 2) (EAA2) 1.724 1 GRIA4_HUMAN Glutamate receptor 4 (GluR-4) (GluR4) (GluR-D) (Glutamate receptor ionotropic, AMPA 4) (AMPA-selective glutamate receptor 4) 1.724 1 GRIK2_HUMAN Glutamate receptor, ionotropic kainate 2 (Glutamate receptor 6) (GluR-6) (GluR6) (Excitatory amino acid receptor 4) (EAA4) 1.647 2 GLSL_HUMAN Glutaminase liver isoform, mitochondrial (GLS) (EC 3.5.1.2) (L-glutamine amidohydrolase) (L-glutaminase) 1.647 2 GLSK_HUMAN Glutaminase kidney isoform, mitochondrial (GLS) (EC 3.5.1.2) (L-glutamine amidohydrolase) (K-glutaminase) 1.636 2 IF4E_HUMAN Eukaryotic translation initiation factor 4E (eIF-4E) (eIF4E) (mRNA cap-binding protein) (eIF-4F 25 kDa subunit) 1.629 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 1.629 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) #### component 40: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.205 20 SUB414 S(~C)(~H) 0.146 2 SUB848 OC1CC(N)CC1 0.134 1 SUB330 C(~Br)(~H) 0.131 64 SUB228 >= 1 any ring size 8 0.115 1 SUB42 >= 1 K 0.11 96 SUB695 O=C-C-C-C-C=O 0.109 27 SUB519 O=C-N-N 0.104 474 SUB672 O=C-C=C-C 0.1 5 SUB869 OC1C(N)CCC1 0.098 13 SUB843 CC1CC(N)CC1 0.098 164 SUB757 Cc1c(O)cccc1 0.097 67 SUB626 O=C-C:C-O 0.096 387 SUB294 C-S 0.096 8 SUB786 OC1CCC(Cl)CC1 0.096 46 SUB231 >= 1 saturated or aromatic heteroatom-containing ring size 8 0.096 8 SUB723 Oc1ccc(Cl)cc1 0.095 366 SUB354 C(~C)(~S) 0.092 324 SUB624 O=C-C:C-C 0.087 79 SUB576 O-C-C:C-O 0.087 56 SUB779 CC1CCC(S)CC1 0.084 13 SUB190 >= 2 unsaturated non-aromatic carbon-only ring size 6 0.084 54 SUB716 Cc1ccc(S)cc1 0.082 129 SUB183 >= 1 unsaturated non-aromatic carbon-only ring size 6 0.081 1179 SUB541 C-N-C-[#1] 0.079 32 SUB230 >= 1 saturated or aromatic nitrogen-containing ring size 8 0.078 446 SUB647 O=C-N-C-[#1] 0.077 40 SUB395 N(~C)(~H)(~N) 0.075 9 SUB846 OC1CC(O)CC1 0.075 1234 SUB614 C-N-C-C-C 0.075 197 SUB694 O=C-C-C-C-C-O 0.071 212 SUB686 O=C-C-C-C-N 0.07 208 SUB369 C(~H)(~S) 0.07 234 SUB820 CC1C(O)CCCC1 0.07 164 SUB701 O-C-C-C-C-C-O-C 0.069 1592 SUB12 >= 8 C 0.069 1331 SUB391 N(~C)(~C) 0.069 411 SUB598 O=C-C-C:C 0.068 41 SUB560 O-C-N-[#1] 0.068 1 SUB197 >= 3 unsaturated non-aromatic carbon-only ring size 6 0.068 376 SUB691 O-C-C-C-C-C-O 0.067 418 SUB34 >= 1 S 0.067 30 SUB328 C(~Br)(~C) 0.067 27 SUB418 C#C 0.067 27 SUB428 C(#C)(-C) 0.066 1191 SUB3 >= 16 H 0.065 50 SUB399 N(~H)(~N) 0.065 37 SUB44 >= 1 Br 0.065 185 SUB350 C(~C)(~H)(~S) 0.065 18 SUB429 C(#C)(-H) 0.065 401 SUB683 O-C-C-C-C-N 0.064 31 SUB298 C-Br 0.064 544 SUB554 O=C-C=C 0.064 384 SUB673 O=C-C=C-[#1] 0.063 765 SUB393 N(~C)(~C)(~H) 0.063 12 SUB867 OC1C(O)CCC1 0.06 290 SUB446 C(-H)(-N)(=C) 0.06 4 SUB246 >= 1 unsaturated non-aromatic carbon-only ring size 9 0.06 117 SUB714 Cc1ccc(C)cc1 0.059 249 SUB702 O-C-C-C-C-C(O)-C 0.057 48 SUB654 O-C:C:C-O 0.057 48 SUB741 Oc1cc(O)ccc1 0.055 11 SUB45 >= 2 Br 0.055 419 SUB594 N-C-C-C-N 0.055 358 SUB637 C-N-C-N-C 0.054 13 SUB630 S-C:C:C-N 0.054 5 SUB235 >= 2 any ring size 8 0.053 44 SUB523 C-N-N-[#1] 0.053 119 SUB301 N-N 0.052 359 SUB494 O=C-C:C 0.052 107 SUB516 N-N-C-C 0.052 1426 SUB447 C(-H)(=C) 0.051 113 SUB484 N-S-C:C 0.05 1009 SUB407 O(~C)(~H) 0.05 525 SUB660 O-C-C-N-C 0.049 14 SUB511 [#1]-N-N-[#1] 0.049 44 SUB402 N(~O)(~O) 0.049 44 SUB456 N(-O)(=O) 0.049 31 SUB263 >= 4 hetero-aromatic rings 0.048 21 SUB461 C-C-C#C 0.047 78 SUB611 C-O-C-O-C 0.047 27 SUB671 Br-C:C:C-C 0.047 6 SUB649 O=N-C:C-N 0.047 27 SUB555 Br-C-C-C 0.047 27 SUB676 Br-C-C-C:C 0.047 89 SUB368 C(~H)(~O)(~O) 0.047 27 SUB510 Br-C:C-C 0.047 27 SUB331 C(~Br)(:C) 0.046 2 SUB807 OC1CC(Cl)CCC1 0.046 563 SUB646 O=C-N-C-C 0.046 624 SUB713 C-C(C)-C(C)-C 0.046 2 SUB744 Oc1cc(Cl)ccc1 0.045 622 SUB503 N-C=C-[#1] 0.044 356 SUB703 O-C-C-C-C-C-N-C 0.044 2 SUB221 >= 2 any ring size 7 0.044 59 SUB424 N=O 0.044 813 SUB21 >= 4 O 0.043 206 SUB674 O=C-C=C-N 0.043 1 SUB277 B-O 0.043 10 SUB740 Cc1cc(Br)ccc1 0.043 241 SUB436 C(-C)(-H)(=N) # positive weight on protein domain 0.189 1 PF02161 Progesterone receptor 0.176 7 PF01007 Inward rectifier potassium channel 0.175 19 PF02798 Glutathione S-transferase, N-terminal domain 0.172 18 PF00043 Glutathione S-transferase, C-terminal domain 0.154 10 PF00664 ABC transporter transmembrane region 0.151 1 PF00704 Glycosyl hydrolases family 18 0.151 3 PF00102 Protein-tyrosine phosphatase 0.151 1 PF01607 Chitin binding Peritrophin-A domain 0.148 13 PF00005 ABC transporter 0.14 1 PF00303 Thymidylate synthase 0.118 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.108 1 PF00186 Dihydrofolate reductase 0.105 2 PF00903 Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily 0.101 10 PF00255 Glutathione peroxidase 0.101 2 PF03522 K-Cl Co-transporter type 1 (KCC1), 0.099 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.099 2 PF00273 Serum albumin family 0.094 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.079 3 PF01593 Flavin containing amine oxidoreductase 0.078 1 PF02180 Bcl-2 homology region 4 0.078 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.077 3 PF00183 Hsp90 protein 0.077 3 PF08403 Amino acid permease N-terminal 0.075 3 PF00128 Alpha amylase, catalytic domain 0.074 4 PF03098 Animal haem peroxidase 0.073 3 PF00227 Proteasome subunit 0.071 1 PF01735 Lysophospholipase catalytic domain 0.067 1 PF02888 Calmodulin binding domain 0.067 1 PF03530 Calcium-activated SK potassium channel 0.064 4 PF01124 MAPEG family 0.064 1 PF02201 SWIB/MDM2 domain 0.064 1 PF00641 Zn-finger in Ran binding protein and others 0.063 14 PF00324 Amino acid permease 0.062 3 PF00656 Caspase domain 0.061 5 PF00571 CBS domain 0.059 2 PF03414 Glycosyltransferase family 6 0.059 4 PF07885 Ion channel 0.058 1 PF10413 Amino terminal of the G-protein receptor rhodopsin 0.058 1 PF00631 GGL domain 0.055 1 PF03002 Somatostatin/Cortistatin family 0.055 4 PF00551 Formyl transferase 0.054 8 PF00464 Serine hydroxymethyltransferase 0.053 1 PF06327 Domain of Unknown Function (DUF1053), 0.053 2 PF00622 SPRY domain 0.052 1 PF02205 WH2 motif 0.052 1 PF00568 WH1 domain 0.052 1 PF00786 P21-Rho-binding domain 0.05 2 PF00432 Prenyltransferase and squalene oxidase repeat 0.049 5 PF02785 Biotin carboxylase C-terminal domain 0.049 1 PF01268 Formate--tetrahydrofolate ligase 0.048 2 PF02844 Phosphoribosylglycinamide synthetase, N domain 0.048 2 PF01071 Phosphoribosylglycinamide synthetase, ATP-grasp (A), domain 0.048 2 PF02843 Phosphoribosylglycinamide synthetase, C domain 0.047 1 PF00097 Zinc finger, C3HC4 type (RING finger), 0.046 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.046 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.045 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.045 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.043 2 PF04679 ATP dependent DNA ligase C terminal region 0.043 2 PF01068 ATP dependent DNA ligase domain 0.043 6 PF00364 Biotin-requiring enzyme 0.042 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.042 2 PF00341 Platelet-derived growth factor (PDGF), 0.042 1 PF01323 DSBA-like thioredoxin domain 0.042 4 PF00962 Adenosine/AMP deaminase 0.04 4 PF00211 Adenylate and Guanylate cyclase catalytic domain 0.04 3 PF02852 Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain 0.04 3 PF00462 Glutaredoxin 0.039 1 PF02026 RyR domain 0.039 1 PF08454 RyR and IP3R Homology associated 0.039 1 PF01365 RIH domain 0.039 3 PF00156 Phosphoribosyl transferase domain 0.039 1 PF08709 Inositol 1,4,5-trisphosphate/ryanodine receptor 0.039 1 PF02815 MIR domain 0.039 1 PF06459 Ryanodine Receptor TM 4-6 0.038 2 PF08674 Acetylcholinesterase tetramerisation domain 0.038 2 PF08669 Glycine cleavage T-protein C-terminal barrel domain 0.038 4 PF01039 Carboxyl transferase domain 0.038 2 PF01571 Aminomethyltransferase folate-binding domain 0.038 1 PF10397 Adenylosuccinate lyase C-terminus 0.037 1 PF10420 Cytokine interleukin-12p40 C-terminus 0.037 3 PF02219 Methylenetetrahydrofolate reductase 0.036 3 PF00643 B-box zinc finger 0.036 1 PF02758 PAAD/DAPIN/Pyrin domain 0.036 2 PF00020 TNFR/NGFR cysteine-rich region 0.035 6 PF02786 Carbamoyl-phosphate synthase L chain, ATP binding domain 0.035 6 PF00289 Carbamoyl-phosphate synthase L chain, N-terminal domain 0.034 3 PF00586 AIR synthase related protein, N-terminal domain 0.034 1 PF07722 Peptidase C26 0.034 3 PF02769 AIR synthase related protein, C-terminal domain 0.034 3 PF00459 Inositol monophosphatase family 0.033 3 PF01055 Glycosyl hydrolases family 31 0.033 16 PF00282 Pyridoxal-dependent decarboxylase conserved domain 0.033 2 PF08326 Acetyl-CoA carboxylase, central region 0.033 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.033 3 PF00088 Trefoil (P-type), domain 0.032 1 PF00756 Putative esterase 0.032 1 PF01019 Gamma-glutamyltranspeptidase 0.03 1 PF02267 ADP-ribosyl cyclase 0.03 4 PF00070 Pyridine nucleotide-disulphide oxidoreductase # high scoring drugs 10.068 1 5287673 (3aR,4R,5R,6R,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 9.912 1 5287668 (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methyleneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 7.826 1 448660 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N,N-dimethyl-benzofuran-6-sulfonamide 7.613 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 7.589 1 5288631 [(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxy-phenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone 7.51 1 5287509 2-[3,5-dibromo-4-[4-hydroxy-3-[hydroxy-(phenethylamino)methyl]phenoxy]phenyl]ethane-1,1-diol 7.393 0 5288366 (2S)-2-amino-5-[[(1R)-1-[[(4-bromo-N-hydroxy-anilino)-hydroxy-methyl]sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 7.278 1 448661 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-(4-sulfamoylphenyl)benzofuran-6-sulfonamide 6.984 1 5327131 5-(3-bromophenyl)-N-(4-pyridylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine 6.904 14 3562 2-bromo-2-chloro-1,1,1-trifluoro-ethane 6.393 4 3475 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(p-tolylsulfonyl)urea 6.37 1 41987 3-(4-bromophenyl)-N,N-dimethyl-3-(3-pyridyl)prop-2-en-1-amine 6.324 1 54477 3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxy-benzamide 6.262 1 448535 5-bromo-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluoro-2-(2-fluoro-4-iodo-anilino)benzamide 6.171 6 24015 potassium chloride 6.135 1 16960 (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine 6.135 1 6834 3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine 6.061 1 448668 (2S)-1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol 6.045 10 3488 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-benzamide 6.041 1 1649 3-bromo-7-nitro-2H-indazole 5.789 1 2441 7-bromo-5-(2-pyridyl)-1,3-dihydro-1,4-benzodiazepin-2-one 5.735 1 4470566 1ft4 5.725 1 5724 2-[3-[(4-bromo-2-fluoro-phenyl)methyl]-7-chloro-2,4-dioxo-quinazolin-1-yl]acetic acid 5.501 1 448572 2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide 5.069 1 261000 (8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 4.902 1 5327104 (3Z)-3-(3-chloro-4-hydroxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyrazole-4-carboxamide 4.894 1 5503 1-(azepan-1-yl)-3-(p-tolylsulfonyl)urea 4.892 3 93860 [(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid 4.85 1 23576 metaphanum 4.617 2 60726 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid 4.603 5 2471 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid 4.446 2 2952 1-[[5-(4-nitrophenyl)-2-furyl]methyleneamino]imidazolidine-2,4-dione 4.4 5 5381 ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyridine-3-carboxylate 4.274 1 448317 1-[4-[4-[4-(2-ethoxyphenyl)sulfanyl-3-nitro-phenyl]-2-pyridyl]piperazin-1-yl]ethanone 4.233 1 123648 2-nitro-5-sulfanyl-benzoic acid 4.223 1 4849 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid 4.22 2 31304 rotoxinum 4.171 4 6167 N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide 4.126 1 1949 [4-[6-[allyl(methyl)amino]hexoxy]-2-fluoro-phenyl]-(4-bromophenyl)methanone 4.117 1 3767 pyridine-4-carbohydrazide 4.108 2 5381226 ampicin 4.089 1 1759 4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide 4.059 1 5288453 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 3.983 1 3092847 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide 3.868 1 2444 2-[(4-bromophenyl)-phenyl-methoxy]-N,N-dimethyl-ethanamine 3.825 1 4369414 [2-bromo-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate 3.771 2 148124 etaxel 3.737 1 3001055 (E)-N1-[2-[[5-(dimethylaminomethyl)-2-furyl]methylsulfanyl]ethyl]-N1'-methyl-2-nitro-ethene-1,1-diamine 3.719 1 34040 ergoline 3.714 12 2265 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine 3.599 2 6323490 ABUTIN 3.595 41 124886 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid 3.533 1 447837 2-[4-[(2S)-2-(carboxyamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-N-oxalo-anilino]benzoic acid 3.455 1 5289295 (1R)-N-methyl-N-prop-2-ynyl-indan-1-amine 3.442 2 3052776 (1R)-N-prop-2-ynylindan-1-amine 3.442 1 5289310 (1S)-N-prop-2-ynylindan-1-amine 3.427 2 5360373 3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl]amino]propyl-dimethyl-sulfonium 3.403 1 9543424 (E)-3-[(R)-allylsulfinyl]prop-1-ene-1-thiol 3.396 4 28417 azol 3.343 3 2431 (2-bromophenyl)methyl-ethyl-dimethyl-ammonium 3.314 5 31101 mocriptine 3.307 1 1483 2,4,6-tribromophenol 3.151 1 60921 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-imidazole-4-carboxamide 3.116 3 2435 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine 3.116 1 6058 2-aminoethanethiol 3.11 2 5353980 (3E)-6-oxo-3-[[4-(2-pyridylsulfamoyl)phenyl]hydrazono]cyclohexa-1,4-diene-1-carboxylic acid 3.07 3 97535 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 3.068 9 5440 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine 3.054 1 447271 2-[4-(4-hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-1,2,4-triazine-3,5-dione 3.021 1 104758 (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid 2.995 2 40973 (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-11-methylene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol 2.971 2 36314 litaxel 2.965 1 5983 [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate 2.96 4 60843 (2R)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid 2.941 2 3964 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,5]benzoxazepine 2.941 1 445840 1-[(9bR)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-(2-pyridyl)urea 2.927 8 26721 rphine 2.923 2 4168 4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxy-benzamide 2.908 3 5452 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine 2.905 1 5326935 (6Z)-4-ethyl-3-hydroxy-6-[4-(1H-imidazol-5-yl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,4-dien-1-one 2.903 1 5487301 1-[[(Z)-[5-(hydroxymethyl)indol-3-ylidene]methyl]amino]-2-pentyl-guanidine 2.861 1 5496599 N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoyl-benzamide 2.86 3 9052 2-hydroxy-3-[1-(4-nitrophenyl)-3-oxo-butyl]chromen-4-one 2.852 1 4078 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfinyl-phenothiazine 2.844 1 449167 (2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol 2.844 1 4369393 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 2.822 1 447815 5-methyl-6-[(3,4,5-trimethoxy-N-methyl-anilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 2.813 2 2170 8-chloro-6-piperazin-1-yl-benzo[b][1,5]benzoxazepine 2.813 19 1567 2-sulfanylethanol 2.812 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 2.802 2 3702 4-chloro-N-(2-methylindolin-1-yl)-3-sulfamoyl-benzamide 2.773 1 148192 methyl N-[(1S)-1-[[(1S,2S)-1-benzyl-2-hydroxy-3-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-[[4-(2-pyridyl)phenyl]methyl]amino]propyl]carbamoyl]-2,2-dimethyl-propyl]carbamate 2.708 1 1707 4-(5-bromo-2-oxo-indol-3-yl)azobenzenesulfonamide 2.639 1 63006 esonide 2.639 1 9434 9H-fluoren-9-yl-[6-[9H-fluoren-9-yl(dimethyl)ammonio]hexyl]-dimethyl-ammonium dibromide 2.616 0 77993 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole 2.615 3 104865 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide 2.599 1 448117 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[hydroxy-(N-hydroxy-4-iodo-anilino)methyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 2.592 1 21501 5-nitro-1H-indazole 2.582 1 447994 5-[2-fluoro-5-[(E)-3-(3-hydroxy-2-methoxycarbonyl-phenoxy)prop-1-enyl]phenyl]isoxazole-3-carboxylic acid # high scoring proteins 11.488 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) 9.096 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 7.627 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 6.42 1 O14659_HUMAN nil 6.42 3 PUR2_HUMAN Trifunctional purine biosynthetic protein adenosine-3 [Includes: Phosphoribosylamine--glycine ligase (EC 6.3.4.13) (Glycinamide ribonucleotide synthetase) (GARS) (Phosphoribosylglycinamide synthetase), Phosphoribosylformylglycinamidine cyclo-ligase (EC 6.3.3.1) (Phosphoribosyl-aminoimidazole synthetase) (AIR synthase) (AIRS), Phosphoribosylglycinamide formyltransferase (EC 2.1.2.2) (5'-phosphoribosylglycinamide transformylase) (GAR transformylase) (GART)] 6.249 3 KCNN4_HUMAN Intermediate conductance calcium-activated potassium channel protein 4 (SKCa 4) (SKCa4) (SK4) (KCa3.1) (KCa4) (IKCa1) (IK1) (Putative Gardos channel) 5.965 5 BCL2_HUMAN Apoptosis regulator Bcl-2 5.91 1 WASP_HUMAN Wiskott-Aldrich syndrome protein (WASp) 5.354 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) 4.88 1 MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (EC 6.3.2.-) (p53-binding protein Mdm2) (Oncoprotein Mdm2) (Double minute 2 protein) (Hdm2) 4.501 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 4.349 6 C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (C1-THF synthase) [Includes: Methylenetetrahydrofolate dehydrogenase (EC 1.5.1.5), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9), Formyltetrahydrofolate synthetase (EC 6.3.4.3)] 4.211 1 COA2_HUMAN nil 4.211 1 COA1_HUMAN nil 4.19 5 AMYS_HUMAN nil 4.19 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 4.111 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 3.767 1 XDH_HUMAN Xanthine dehydrogenase/oxidase [Includes: Xanthine dehydrogenase (XD) (EC 1.17.1.4), Xanthine oxidase (XO) (EC 1.17.3.2) (Xanthine oxidoreductase)] 3.616 1 MEFV_HUMAN Pyrin (Marenostrin) 3.44 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 3.44 1 MRP4_HUMAN Multidrug resistance-associated protein 4 (ATP-binding cassette sub-family C member 4) (MRP/cMOAT-related ABC transporter) (Multi-specific organic anion transporter B) (MOAT-B) 3.44 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 3.44 2 CFTR_HUMAN Cystic fibrosis transmembrane conductance regulator (CFTR) (Channel conductance-controlling ATPase) (EC 3.6.3.49) (cAMP-dependent chloride channel) (ATP-binding cassette transporter sub-family C member 7) 3.44 1 MRP3_HUMAN Canalicular multispecific organic anion transporter 2 (ATP-binding cassette sub-family C member 3) (Multidrug resistance-associated protein 3) (Multi-specific organic anion transporter D) (MOAT-D) 3.44 23 MDR1_HUMAN Multidrug resistance protein 1 (EC 3.6.3.44) (ATP-binding cassette sub-family B member 1) (P-glycoprotein 1) (CD antigen CD243) 3.44 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 3.44 1 TAP1_HUMAN Antigen peptide transporter 1 (APT1) (Peptide transporter TAP1) (ATP-binding cassette sub-family B member 2) (Peptide supply factor 1) (Peptide transporter PSF1) (PSF-1) (Peptide transporter involved in antigen processing 1) (Really interesting new gene 4 protein) 3.44 5 MRP2_HUMAN Canalicular multispecific organic anion transporter 1 (ATP-binding cassette sub-family C member 2) (Multidrug resistance-associated protein 2) (Canalicular multidrug resistance protein) 3.44 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 3.381 2 PYC_HUMAN Pyruvate carboxylase, mitochondrial (EC 6.4.1.1) (Pyruvic carboxylase) (PCB) 3.36 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 3.36 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 3.334 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 3.163 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 3.11 1 GSTM3_HUMAN Glutathione S-transferase Mu 3 (EC 2.5.1.18) (GSTM3-3) (hGSTM3-3) (GST class-mu 3) 3.11 1 GSTM4_HUMAN Glutathione S-transferase Mu 4 (EC 2.5.1.18) (GSTM4-4) (GST class-mu 4) (GST-Mu2) 3.11 1 GSTA4_HUMAN Glutathione S-transferase A4 (EC 2.5.1.18) (Glutathione S-transferase A4-4) (GST class-alpha member 4) 3.11 8 GSTP1_HUMAN Glutathione S-transferase P (EC 2.5.1.18) (GST class-pi) (GSTP1-1) 3.11 1 GSTT2_HUMAN Glutathione S-transferase theta-2 (EC 2.5.1.18) (GST class-theta-2) 3.11 2 MAAI_HUMAN Maleylacetoacetate isomerase (MAAI) (EC 5.2.1.2) (Glutathione S-transferase zeta 1) (EC 2.5.1.18) (GSTZ1-1) 3.11 1 GSTM5_HUMAN Glutathione S-transferase Mu 5 (EC 2.5.1.18) (GSTM5-5) (GST class-mu 5) 3.11 4 GSTM2_HUMAN Glutathione S-transferase Mu 2 (EC 2.5.1.18) (GSTM2-2) (GST class-mu 2) 3.11 1 GSTO1_HUMAN Glutathione S-transferase omega-1 (GSTO-1) (EC 2.5.1.18) 3.11 3 PTGD2_HUMAN nil 3.11 3 GSTA2_HUMAN Glutathione S-transferase A2 (EC 2.5.1.18) (GTH2) (GST HA subunit 2) (GST-gamma) (GSTA2-2) (GST class-alpha member 2) 3.11 3 GSTM1_HUMAN Glutathione S-transferase Mu 1 (EC 2.5.1.18) (GSTM1-1) (GST class-mu 1) (GSTM1a-1a) (GSTM1b-1b) (GST HB subunit 4) (GTH4) 3.11 1 Q5TZY3_HUMAN nil 3.11 1 GSTA3_HUMAN Glutathione S-transferase A3 (EC 2.5.1.18) (Glutathione S-transferase A3-3) (GST class-alpha member 3) 3.11 1 GSTT1_HUMAN Glutathione S-transferase theta-1 (EC 2.5.1.18) (GST class-theta-1) (Glutathione transferase T1-1) 3.11 1 GSTA5_HUMAN Glutathione S-transferase A5 (EC 2.5.1.18) (Glutathione S-transferase A5-5) (GST class-alpha member 5) 3.11 6 GSTA1_HUMAN Glutathione S-transferase A1 (EC 2.5.1.18) (GTH1) (GST HA subunit 1) (GST-epsilon) (GSTA1-1) (GST class-alpha member 1) 3.016 1 DNL3_HUMAN nil 2.941 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 2.941 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 2.883 1 IRK12_HUMAN ATP-sensitive inward rectifier potassium channel 12 (Potassium channel, inwardly rectifying subfamily J member 12) (Inward rectifier K(+) channel Kir2.2) (IRK-2) (Inward rectifier K(+) channel Kir2.2v) 2.864 8 PA24A_HUMAN Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase), Lysophospholipase (EC 3.1.1.5)] 2.843 6 LGUL_HUMAN Lactoylglutathione lyase (EC 4.4.1.5) (Methylglyoxalase) (Aldoketomutase) (Glyoxalase I) (Glx I) (Ketone-aldehyde mutase) (S-D-lactoylglutathione methylglyoxal lyase) 2.843 1 HPPD_HUMAN 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27) (4-hydroxyphenylpyruvic acid oxidase) (HPPDase) (4HPPD) (HPD) 2.801 2 ADCY7_HUMAN Adenylate cyclase type 7 (EC 4.6.1.1) (Adenylate cyclase type VII) (ATP pyrophosphate-lyase 7) (Adenylyl cyclase 7) 2.799 1 PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) (Protein-tyrosine phosphatase 2C) (PTP-2C) (Protein-tyrosine phosphatase 1D) (PTP-1D) (SH-PTP3) (SH-PTP2) (SHP-2) (Shp2) 2.783 1 TRXR1_HUMAN Thioredoxin reductase 1, cytoplasmic (TR) (EC 1.8.1.9) (Thioredoxin reductase TR1) (KM-102-derived reductase-like factor) (Gene associated with retinoic and interferon-induced mortality 12 protein) (Gene associated with retinoic and IFN-induced mortality 12 protein) (GRIM-12) 2.681 59 ALBU_HUMAN Serum albumin 2.641 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 2.632 3 FTCD_HUMAN Formimidoyltransferase-cyclodeaminase (Formiminotransferase-cyclodeaminase) (FTCD) (LCHC1) [Includes: Glutamate formimidoyltransferase (EC 2.1.2.5) (Glutamate formiminotransferase) (Glutamate formyltransferase), Formimidoyltetrahydrofolate cyclodeaminase (EC 4.3.1.4) (Formiminotetrahydrofolate cyclodeaminase)] 2.598 1 MCCA_HUMAN Methylcrotonoyl-CoA carboxylase subunit alpha, mitochondrial (MCCase subunit alpha) (EC 6.4.1.4) (3-methylcrotonyl-CoA carboxylase 1) (3-methylcrotonyl-CoA:carbon dioxide ligase subunit alpha) (3-methylcrotonyl-CoA carboxylase biotin-containing subunit) 2.598 1 PCCA_HUMAN Propionyl-CoA carboxylase alpha chain, mitochondrial (PCCase subunit alpha) (EC 6.4.1.3) (Propanoyl-CoA:carbon dioxide ligase subunit alpha) 2.592 3 TRI13_HUMAN Tripartite motif-containing protein 13 (Ret finger protein 2) (Putative tumor suppressor RFP2) (Leukemia-associated protein 5) (B-cell chronic lymphocytic leukemia tumor suppressor Leu5) (RING finger protein 77) 2.548 1 IRK6_HUMAN G protein-activated inward rectifier potassium channel 2 (GIRK-2) (Potassium channel, inwardly rectifying subfamily J member 6) (Inward rectifier K(+) channel Kir3.2) (KATP-2) (BIR1) 2.548 1 IRK5_HUMAN G protein-activated inward rectifier potassium channel 4 (GIRK-4) (Potassium channel, inwardly rectifying subfamily J member 5) (Inward rectifier K(+) channel Kir3.4) (IRK-4) (Heart KATP channel) (KATP-1) (Cardiac inward rectifier) (CIR) 2.548 12 IRK1_HUMAN ATP-sensitive inward rectifier potassium channel 1 (Potassium channel, inwardly rectifying subfamily J member 1) (ATP-regulated potassium channel ROM-K) (Inward rectifier K(+) channel Kir1.1) 2.548 9 IRK11_HUMAN ATP-sensitive inward rectifier potassium channel 11 (Potassium channel, inwardly rectifying subfamily J member 11) (Inward rectifier K(+) channel Kir6.2) (IKATP) 2.548 1 IRK3_HUMAN G protein-activated inward rectifier potassium channel 1 (GIRK-1) (Potassium channel, inwardly rectifying subfamily J member 3) (Inward rectifier K(+) channel Kir3.1) 2.548 1 IRK8_HUMAN ATP-sensitive inward rectifier potassium channel 8 (Potassium channel, inwardly rectifying subfamily J member 8) (Inward rectifier K(+) channel Kir6.1) (uKATP-1) 2.482 2 MTDC_HUMAN Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial [Includes: NAD-dependent methylenetetrahydrofolate dehydrogenase (EC 1.5.1.15), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9)] 2.457 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 2.421 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 2.421 1 ENPL_HUMAN Endoplasmin (Heat shock protein 90 kDa beta member 1) (94 kDa glucose-regulated protein) (GRP-94) (gp96 homolog) (Tumor rejection antigen 1) 2.421 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 2.34 1 DNL1_HUMAN nil 2.338 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 2.338 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 2.338 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 2.309 3 MPIP2_HUMAN M-phase inducer phosphatase 2 (EC 3.1.3.48) (Dual specificity phosphatase Cdc25B) 2.241 1 GBG2_HUMAN Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2 (G gamma-I) 2.215 1 OPSD_HUMAN Rhodopsin (Opsin-2) 2.178 3 PNPO_HUMAN Pyridoxine-5'-phosphate oxidase (EC 1.4.3.5) (Pyridoxamine-phosphate oxidase) 2.097 2 SMS_HUMAN Somatostatin (Growth hormone release-inhibiting factor) [Cleaved into: Somatostatin-28, Somatostatin-14] 2.082 1 Q96IG6_HUMAN Aminomethyltransferase (EC 2.1.2.10) (Fragment) 2.082 3 GCST_HUMAN Aminomethyltransferase, mitochondrial (EC 2.1.2.10) (Glycine cleavage system T protein) (GCVT) 2.035 3 METH_HUMAN Methionine synthase (EC 2.1.1.13) (5-methyltetrahydrofolate--homocysteine methyltransferase) (Vitamin-B12 dependent methionine synthase) (MS) 1.986 2 PUR8_HUMAN Adenylosuccinate lyase (ASL) (EC 4.3.2.2) (Adenylosuccinase) (ASase) 1.961 1 SYV_HUMAN nil 1.912 3 GMPR1_HUMAN GMP reductase 1 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 1) (Guanosine monophosphate reductase 1) 1.912 2 GMPR2_HUMAN GMP reductase 2 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 2) (Guanosine monophosphate reductase 2) 1.908 1 DLDH_HUMAN Dihydrolipoyl dehydrogenase, mitochondrial (EC 1.8.1.4) (Dihydrolipoamide dehydrogenase) (Glycine cleavage system L protein) 1.908 10 GSHR_HUMAN Glutathione reductase, mitochondrial (GRase) (GR) (EC 1.8.1.7) 1.901 1 MET_HUMAN Hepatocyte growth factor receptor (HGF receptor) (EC 2.7.10.1) (Scatter factor receptor) (SF receptor) (HGF/SF receptor) (Tyrosine-protein kinase Met) (Proto-oncogene c-Met) 1.875 1 FMT_HUMAN Methionyl-tRNA formyltransferase, mitochondrial (MtFMT) (EC 2.1.2.9) 1.85 4 GSHB_HUMAN Glutathione synthetase (GSH synthetase) (GSH-S) (EC 6.3.2.3) (Glutathione synthase) 1.784 2 CASP1_HUMAN Caspase-1 (CASP-1) (EC 3.4.22.36) (Interleukin-1 beta convertase) (IL-1BC) (Interleukin-1 beta-converting enzyme) (IL-1 beta-converting enzyme) (ICE) (p45) [Cleaved into: Caspase-1 subunit p20, Caspase-1 subunit p10] #### component 41: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.199 2 SUB848 OC1CC(N)CC1 0.115 29 SUB610 Cl-C-C-N-C 0.114 150 SUB687 O=C-C-C-C-O 0.111 5 SUB869 OC1C(N)CCC1 0.105 253 SUB433 C(-C)(-C)(=O) 0.105 20 SUB414 S(~C)(~H) 0.104 14 SUB511 [#1]-N-N-[#1] 0.103 107 SUB516 N-N-C-C 0.098 50 SUB399 N(~H)(~N) 0.098 9 SUB846 OC1CC(O)CC1 0.098 13 SUB843 CC1CC(N)CC1 0.095 40 SUB395 N(~C)(~H)(~N) 0.094 80 SUB688 O=C-C-C-C=O 0.093 67 SUB626 O=C-C:C-O 0.093 51 SUB18 >= 8 N 0.09 44 SUB523 C-N-N-[#1] 0.086 1154 SUB341 C(~C)(~C)(~N) 0.086 15 SUB835 NC1C(Cl)CCCC1 0.086 15 SUB772 Nc1c(Cl)cccc1 0.082 1024 SUB536 O=C-C-C 0.08 119 SUB301 N-N 0.08 53 SUB478 N-N-C:C 0.077 228 SUB616 N-C-C-O-C 0.075 214 SUB200 >= 4 any ring size 6 0.074 70 SUB32 >= 2 P 0.074 511 SUB612 N-C-C-N-C 0.073 177 SUB486 N:C:C:N 0.071 1085 SUB657 C-C-N-C-C 0.069 1 SUB330 C(~Br)(~H) 0.069 117 SUB360 C(~C)(:N)(:N) 0.067 8 SUB723 Oc1ccc(Cl)cc1 0.067 27 SUB519 O=C-N-N 0.067 8 SUB786 OC1CCC(Cl)CC1 0.064 245 SUB22 >= 8 O 0.063 245 SUB244 >= 1 saturated or aromatic nitrogen-containing ring size 9 0.062 524 SUB570 N-C-C-N 0.06 37 SUB196 >= 3 saturated or aromatic heteroatom-containing ring size 6 0.06 13 SUB119 >= 1 saturated or aromatic heteroatom-containing ring size 3 0.06 15 SUB203 >= 4 saturated or aromatic heteroatom-containing ring size 6 0.06 191 SUB500 N-C:C:N 0.057 200 SUB548 N-C:C-N 0.057 168 SUB189 >= 2 saturated or aromatic heteroatom-containing ring size 6 0.057 917 SUB580 O=C-C-C-C 0.055 164 SUB757 Cc1c(O)cccc1 0.054 71 SUB207 >= 5 any ring size 6 0.054 35 SUB617 C:C:N:N:C 0.053 129 SUB183 >= 1 unsaturated non-aromatic carbon-only ring size 6 0.05 37 SUB116 >= 1 any ring size 3 0.05 297 SUB245 >= 1 saturated or aromatic heteroatom-containing ring size 9 0.048 24 SUB475 S:C:C:N 0.048 2 SUB118 >= 1 saturated or aromatic nitrogen-containing ring size 3 0.048 333 SUB682 O-C-C-C-C-O 0.048 229 SUB573 N:C:N:C 0.047 240 SUB390 C(:N)(:N) 0.047 584 SUB339 C(~C)(~C)(~H)(~N) 0.046 149 SUB801 CC1CC(N)CCC1 0.046 1156 SUB444 C(-C)(=O) 0.046 62 SUB645 C-C=N-N-C 0.045 59 SUB424 N=O 0.045 259 SUB485 N-C:N:C 0.045 185 SUB350 C(~C)(~H)(~S) 0.045 11 SUB208 >= 5 saturated or aromatic carbon-only ring size 6 0.045 1 SUB197 >= 3 unsaturated non-aromatic carbon-only ring size 6 0.043 283 SUB675 N-C-N-C:C 0.043 283 SUB380 C(~N)(:N) 0.043 21 SUB430 C(#N)(-C) 0.043 75 SUB495 O=C-C:N 0.043 20 SUB569 N#C-C-C 0.043 23 SUB512 S=C-N-[#1] 0.042 474 SUB146 >= 1 saturated or aromatic nitrogen-containing ring size 5 0.042 1275 SUB180 >= 1 saturated or aromatic carbon-only ring size 6 0.042 1 SUB277 B-O 0.042 74 SUB468 C=N-N-C 0.042 1 SUB7 >= 1 B 0.042 1 SUB275 B-C 0.042 56 SUB779 CC1CCC(S)CC1 0.042 20 SUB195 >= 3 saturated or aromatic nitrogen-containing ring size 6 0.042 233 SUB505 N:C:N-C 0.041 8 SUB864 CC1C(N)CCC1 0.041 77 SUB389 C(:C)(:N)(:N) 0.041 340 SUB664 O-C-C-O-[#1] 0.041 23 SUB636 N-N-C-N-[#1] 0.041 25 SUB420 C#N 0.041 7 SUB202 >= 4 saturated or aromatic nitrogen-containing ring size 6 0.04 1387 SUB491 C-C-C=C 0.04 314 SUB603 O=C-C-N-C 0.04 32 SUB230 >= 1 saturated or aromatic nitrogen-containing ring size 8 0.04 54 SUB716 Cc1ccc(S)cc1 0.04 525 SUB660 O-C-C-N-C 0.04 1387 SUB557 C=C-C-C 0.04 110 SUB738 Cc1cc(N)ccc1 0.039 167 SUB379 C(~N)(:C)(:N) 0.039 142 SUB398 N(~C)(:C)(:C) 0.039 53 SUB487 N-C:N:N 0.038 556 SUB181 >= 1 saturated or aromatic nitrogen-containing ring size 6 0.038 232 SUB756 Cc1c(C)cccc1 0.038 66 SUB534 S-C:C-N 0.037 387 SUB294 C-S 0.036 1331 SUB600 [#1]-C-C=C-[#1] 0.036 21 SUB816 ClC1CC(Cl)CCC1 # positive weight on protein domain 0.198 3 PF01593 Flavin containing amine oxidoreductase 0.193 1 PF01607 Chitin binding Peritrophin-A domain 0.193 1 PF00704 Glycosyl hydrolases family 18 0.149 8 PF06512 Sodium ion transport-associated 0.127 1 PF02161 Progesterone receptor 0.125 10 PF00664 ABC transporter transmembrane region 0.124 2 PF02525 Flavodoxin-like fold 0.116 13 PF00005 ABC transporter 0.112 7 PF01007 Inward rectifier potassium channel 0.108 4 PF03098 Animal haem peroxidase 0.101 11 PF00018 SH3 domain 0.095 2 PF07884 Vitamin K epoxide reductase family 0.087 1 PF03073 TspO/MBR family 0.085 1 PF00557 Metallopeptidase family M24 0.081 29 PF00520 Ion transport protein 0.079 18 PF00017 SH2 domain 0.076 19 PF02798 Glutathione S-transferase, N-terminal domain 0.076 18 PF00043 Glutathione S-transferase, C-terminal domain 0.068 3 PF02852 Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain 0.067 4 PF00070 Pyridine nucleotide-disulphide oxidoreductase 0.066 2 PF01179 Copper amine oxidase, enzyme domain 0.066 2 PF02728 Copper amine oxidase, N3 domain 0.066 2 PF02727 Copper amine oxidase, N2 domain 0.064 13 PF03171 2OG-Fe(II), oxygenase superfamily 0.064 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.063 3 PF00227 Proteasome subunit 0.06 1 PF01596 O-methyltransferase 0.059 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.059 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.059 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.057 2 PF08336 Prolyl 4-Hydroxylase alpha-subunit, N-terminal region 0.057 2 PF08919 F-actin binding 0.056 1 PF00612 IQ calmodulin-binding motif 0.055 3 PF00128 Alpha amylase, catalytic domain 0.053 1 PF00976 Corticotropin ACTH domain 0.053 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.053 1 PF08035 Opioids neuropeptide 0.053 6 PF00858 Amiloride-sensitive sodium channel 0.051 1 PF00146 NADH dehydrogenase 0.049 3 PF00183 Hsp90 protein 0.047 1 PF08983 Domain of unknown function (DUF1856), 0.046 3 PF01590 GAF domain 0.046 1 PF02823 ATP synthase, Delta/Epsilon chain, beta-sandwich domain 0.045 1 PF02166 Androgen receptor 0.044 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.043 1 PF06617 M-phase inducer phosphatase 0.043 1 PF00581 Rhodanese-like domain 0.041 1 PF03199 Eukaryotic glutathione synthase 0.041 1 PF03917 Eukaryotic glutathione synthase, ATP binding domain 0.041 9 PF00107 Zinc-binding dehydrogenase 0.04 1 PF02060 Slow voltage-gated potassium channel 0.04 3 PF00459 Inositol monophosphatase family 0.039 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.039 3 PF01401 Angiotensin-converting enzyme 0.039 1 PF09396 Thrombin light chain 0.038 1 PF00554 Rel homology domain (RHD), 0.037 2 PF02254 TrkA-N domain 0.037 1 PF00342 Phosphoglucose isomerase 0.037 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.036 1 PF02870 6-O-methylguanine DNA methyltransferase, ribonuclease-like domain 0.036 1 PF01035 6-O-methylguanine DNA methyltransferase, DNA binding domain 0.035 3 PF00390 Malic enzyme, N-terminal domain 0.035 3 PF03949 Malic enzyme, NAD binding domain 0.034 2 PF02668 Taurine catabolism dioxygenase TauD, TfdA family 0.034 6 PF00202 Aminotransferase class-III 0.034 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.032 1 PF00536 SAM domain (Sterile alpha motif), 0.032 4 PF08246 Cathepsin propeptide inhibitor domain (I29), 0.032 1 PF01404 Ephrin receptor ligand binding domain 0.031 2 PF00619 Caspase recruitment domain 0.031 3 PF00531 Death domain 0.031 2 PF05995 Cysteine dioxygenase type I 0.03 5 PF00112 Papain family cysteine protease 0.03 5 PF07992 Pyridine nucleotide-disulphide oxidoreductase 0.03 4 PF00254 FKBP-type peptidyl-prolyl cis-trans isomerase 0.029 1 PF00931 NB-ARC domain 0.029 1 PF00094 von Willebrand factor type D domain 0.029 1 PF02025 Interleukin 5 0.029 1 PF01826 Trypsin Inhibitor like cysteine rich domain 0.029 1 PF08742 C8 domain 0.029 1 PF00400 WD domain, G-beta repeat 0.028 1 PF12497 Estrogen receptor beta 0.028 10 PF00255 Glutathione peroxidase 0.028 1 PF00097 Zinc finger, C3HC4 type (RING finger), 0.027 1 PF00631 GGL domain 0.027 1 PF10413 Amino terminal of the G-protein receptor rhodopsin 0.027 1 PF00243 Nerve growth factor family 0.027 2 PF01406 tRNA synthetases class I (C), catalytic domain 0.026 4 PF00211 Adenylate and Guanylate cyclase catalytic domain 0.026 1 PF05118 Aspartyl/Asparaginyl beta-hydroxylase 0.025 2 PF03520 KCNQ voltage-gated potassium channel 0.025 1 PF02888 Calmodulin binding domain 0.025 1 PF03530 Calcium-activated SK potassium channel 0.025 1 PF00999 Sodium/hydrogen exchanger family 0.024 4 PF00549 CoA-ligase 0.023 1 PF00514 Armadillo/beta-catenin-like repeat 0.023 1 PF01053 Cys/Met metabolism PLP-dependent enzyme 0.023 6 PF00074 Pancreatic ribonuclease 0.023 3 PF00462 Glutaredoxin 0.022 2 PF02887 Pyruvate kinase, alpha/beta domain # high scoring drugs 10.856 1 5287668 (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methyleneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 10.675 1 5287673 (3aR,4R,5R,6R,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 7.829 1 104850 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-piperidyl)pyrazole-3-carboxamide 7.015 8 3878 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine 6.461 2 4168 4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxy-benzamide 6.19 1 394347 2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methyl-1,4-benzoquinone 5.489 2 3759 N'-benzyl-5-methyl-isoxazole-3-carbohydrazide 5.409 1 448572 2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide 5.179 1 60795 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one 5.164 2 3702 4-chloro-N-(2-methylindolin-1-yl)-3-sulfamoyl-benzamide 5.104 2 3637 phthalazin-1-ylhydrazine 5.097 1 5326847 6-[(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-5-[(E)-styryl]-1H-tetrazol-2-ium-3-yl]phthalazine-1,4-dione 5.018 2 3033825 2-[[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]hydrazono]propanedinitrile 4.975 1 5327104 (3Z)-3-(3-chloro-4-hydroxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyrazole-4-carboxamide 4.945 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 4.861 1 8515 azolanthrone 4.706 4 3475 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(p-tolylsulfonyl)urea 4.705 3 93860 [(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid 4.647 1 448288 (2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(p-tolyl)butanehydrazide 4.616 1 449088 N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide 4.478 10 3488 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-benzamide 4.437 0 148211 onosetron 4.372 1 34359 (2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methyl-propanoic acid 4.367 1 8646 5-amino-2,3-dihydrotriazolo[4,5-d]pyrimidin-7-one 4.343 1 656968 ethyl 1-(2-chlorophenyl)-3,5-dimethyl-pyrazole-4-carboxylate 4.337 1 50192 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetoxy-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate 4.26 1 3961 [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol 4.255 3 4037 2-(2,6-dichloro-3-methyl-anilino)benzoic acid 4.14 2 55283 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one 4.114 1 1649 3-bromo-7-nitro-2H-indazole 4.092 1 448171 1-tert-butyl-3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-1-ium-4-amine 4.068 3 3675 phenethylhydrazine 4.064 8 3062316 N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide 4.023 1 5326934 (5Z)-4-(1,3-benzodioxol-5-yl)-5-(3-ethyl-4-hydroxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxylic acid 4.005 1 1893 7-nitro-1H-indazole 4.002 2 216457 [(3R)-quinuclidin-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate; succinic acid 3.973 1 5459373 1-[3-[6-(cyclopropylmethylamino)imidazo[2,1-f]pyridazin-3-yl]phenyl]ethanone 3.926 3 3033 2-[2-(2,6-dichloroanilino)phenyl]acetic acid 3.861 6 115100 N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-7-yl]-4-(4-phenylbutoxy)benzamide 3.857 1 447725 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(4-piperidyl)-3,4-dihydroquinolin-2-one 3.852 1 5281081 (E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-diethyl-prop-2-enamide 3.695 1 130881 (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(1-hydroxy-1-methyl-ethyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate 3.669 1 21501 5-nitro-1H-indazole 3.635 1 24239 6-nitro-1H-indazole 3.624 2 5381226 ampicin 3.586 1 5503 1-(azepan-1-yl)-3-(p-tolylsulfonyl)urea 3.581 14 3562 2-bromo-2-chloro-1,1,1-trifluoro-ethane 3.551 3 2783 1-(4-amino-3,5-dichloro-phenyl)-2-(tert-butylamino)ethanol 3.451 1 27350 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetoxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate dibromide 3.443 1 4630909 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one 3.417 1 3038 4,5-dichlorobenzene-1,3-disulfonamide 3.411 2 2803 N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine 3.409 5 3108 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(1-piperidyl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol 3.39 2 5719 N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethyl-acetamide 3.376 1 447199 (2S,3R,4S,5R)-2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 3.37 1 110634 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one 3.352 1 172469 1-amino-4-[4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid 3.301 1 11852 2,3,4,5,6-pentabromophenol 3.298 2 6335412 (3Z)-3-[[4-(2-carboxyethylcarbamoyl)phenyl]hydrazono]-6-oxo-cyclohexa-1,4-diene-1-carboxylic acid 3.293 2 68873 spirenone 3.272 1 9257 1H-1,2,4-triazole 3.215 1 5288116 5,6-dihydrobenzo[h]cinnolin-3-amine 3.212 1 2578 1,3-bis(2-chloroethyl)-1-nitroso-urea 3.186 1 2541 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid 3.165 2 2796 ethyl 2-(4-chlorophenoxy)-2-methyl-propanoate 3.11 5 28486 lithium(1+) 3.069 2 2170 8-chloro-6-piperazin-1-yl-benzo[b][1,5]benzoxazepine 3.058 2 3964 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,5]benzoxazepine 3.049 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 3.03 1 2216 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine 3.028 3 3749 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one 3.002 2 441290 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-(1-allylpyrrolidin-1-ium-1-yl)-3-hydroxy-10,13-dimethyl-2-morpholino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate 2.96 1 28517 (2R,3S)-3-nona-4,7-dienoyloxirane-2-carboxamide 2.926 1 5289295 (1R)-N-methyl-N-prop-2-ynyl-indan-1-amine 2.918 1 104799 1-(2-chloroethyl)-3-(1-diethoxyphosphorylethyl)-1-nitroso-urea 2.913 1 5289310 (1S)-N-prop-2-ynylindan-1-amine 2.913 2 3052776 (1R)-N-prop-2-ynylindan-1-amine 2.831 1 449167 (2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol 2.831 1 4369393 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 2.826 2 444 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one 2.824 0 3510 1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-7-yl)indazole-3-carboxamide 2.79 1 11953808 (2R)-3-[(2S,6R,8S,11R)-2-[(E,1R)-3-[(2S,2'R,4R,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylene-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-tetrahydrofuran]-2'-yl]-1-methyl-allyl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methyl-propanoic acid 2.783 2 68617 (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-tetralin-1-amine 2.729 3 4199 4-methyl-N-(2-morpholinoethyl)-6-phenyl-pyridazin-3-amine 2.723 1 5487 6-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-7-amine 2.706 1 151165 5-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one 2.676 1 2094 1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one 2.675 1 441383 1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-isopropyl-piperazine 2.668 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 2.666 1 3767 pyridine-4-carbohydrazide 2.64 1 2733 5-chloro-3H-1,3-benzoxazol-2-one 2.608 14 5862 (2R)-2-amino-3-sulfanyl-propanoic acid 2.603 1 5326935 (6Z)-4-ethyl-3-hydroxy-6-[4-(1H-imidazol-5-yl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,4-dien-1-one 2.579 1 4066 10-(quinuclidin-3-ylmethyl)phenothiazine 2.552 3 87642 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate 2.552 19 1567 2-sulfanylethanol 2.536 1 5282415 2-amino-2-(hydroxymethyl)propane-1,3-diol; (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid 2.531 1 6950143 2,3-dihydroxybenzoate 2.527 2 656932 [(1R)-2-[3-[methyl-[1-(naphthalene-2-carbonyl)-4-piperidyl]carbamoyl]-2-naphthyl]-1-(1-naphthyl)-2-oxo-ethyl]phosphonic acid 2.525 1 2354 4-[N'-(4-carbamimidoylphenyl)iminohydrazino]benzamidine # high scoring proteins 14.656 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) 6.053 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 5.336 2 ABP1_HUMAN Amiloride-sensitive amine oxidase [copper-containing] (Diamine oxidase) (DAO) (EC 1.4.3.22) (Amiloride-binding protein) (ABP) (Histaminase) (Kidney amine oxidase) (KAO) 5.336 3 AOC3_HUMAN Membrane primary amine oxidase (EC 1.4.3.21) (Copper amine oxidase) (Semicarbazide-sensitive amine oxidase) (SSAO) (Vascular adhesion protein 1) (VAP-1) (HPAO) 4.69 1 SCN8A_HUMAN Sodium channel protein type 8 subunit alpha (Sodium channel protein type VIII subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.6) 4.539 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 4.485 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 4.341 1 SMOX_HUMAN Spermine oxidase (EC 1.5.3.16) (Polyamine oxidase 1) (PAO-1) (PAOh1) 4.341 16 AOFB_HUMAN Amine oxidase [flavin-containing] B (EC 1.4.3.4) (Monoamine oxidase type B) (MAO-B) 4.341 6 AOFA_HUMAN Amine oxidase [flavin-containing] A (EC 1.4.3.4) (Monoamine oxidase type A) (MAO-A) 4.183 1 XDH_HUMAN Xanthine dehydrogenase/oxidase [Includes: Xanthine dehydrogenase (XD) (EC 1.17.1.4), Xanthine oxidase (XO) (EC 1.17.3.2) (Xanthine oxidoreductase)] 3.761 1 TRXR1_HUMAN Thioredoxin reductase 1, cytoplasmic (TR) (EC 1.8.1.9) (Thioredoxin reductase TR1) (KM-102-derived reductase-like factor) (Gene associated with retinoic and interferon-induced mortality 12 protein) (Gene associated with retinoic and IFN-induced mortality 12 protein) (GRIM-12) 3.401 2 ABL2_HUMAN Tyrosine-protein kinase ABL2 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 2) (Abelson-related gene protein) (Tyrosine-protein kinase ARG) 3.401 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 3.357 1 MUC2_HUMAN Mucin-2 (MUC-2) (Intestinal mucin-2) 3.329 8 NQO1_HUMAN NAD(P)H dehydrogenase [quinone] 1 (EC 1.6.5.2) (Quinone reductase 1) (QR1) (NAD(P)H:quinone oxidoreductase 1) (DT-diaphorase) (DTD) (Azoreductase) (Phylloquinone reductase) (Menadione reductase) 3.329 4 NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (EC 1.10.99.2) (NRH dehydrogenase [quinone] 2) (NRH:quinone oxidoreductase 2) (Quinone reductase 2) (QR2) 3.313 19 BZRP_HUMAN nil 3.298 3 MPIP2_HUMAN M-phase inducer phosphatase 2 (EC 3.1.3.48) (Dual specificity phosphatase Cdc25B) 3.263 10 GSHR_HUMAN Glutathione reductase, mitochondrial (GRase) (GR) (EC 1.8.1.7) 3.263 1 DLDH_HUMAN Dihydrolipoyl dehydrogenase, mitochondrial (EC 1.8.1.4) (Dihydrolipoamide dehydrogenase) (Glycine cleavage system L protein) 3.242 9 AMPM2_HUMAN Methionine aminopeptidase 2 (MetAP 2) (MAP 2) (EC 3.4.11.18) (Peptidase M 2) (Initiation factor 2-associated 67 kDa glycoprotein) (p67eIF2) (p67) 3.128 4 GSHB_HUMAN Glutathione synthetase (GSH synthetase) (GSH-S) (EC 6.3.2.3) (Glutathione synthase) 3.008 3 APAF_HUMAN Apoptotic protease-activating factor 1 (APAF-1) 2.922 5 AMYS_HUMAN nil 2.922 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 2.732 5 MRP2_HUMAN Canalicular multispecific organic anion transporter 1 (ATP-binding cassette sub-family C member 2) (Multidrug resistance-associated protein 2) (Canalicular multidrug resistance protein) 2.732 1 MRP4_HUMAN Multidrug resistance-associated protein 4 (ATP-binding cassette sub-family C member 4) (MRP/cMOAT-related ABC transporter) (Multi-specific organic anion transporter B) (MOAT-B) 2.732 1 TAP1_HUMAN Antigen peptide transporter 1 (APT1) (Peptide transporter TAP1) (ATP-binding cassette sub-family B member 2) (Peptide supply factor 1) (Peptide transporter PSF1) (PSF-1) (Peptide transporter involved in antigen processing 1) (Really interesting new gene 4 protein) 2.732 2 CFTR_HUMAN Cystic fibrosis transmembrane conductance regulator (CFTR) (Channel conductance-controlling ATPase) (EC 3.6.3.49) (cAMP-dependent chloride channel) (ATP-binding cassette transporter sub-family C member 7) 2.732 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 2.732 1 MRP3_HUMAN Canalicular multispecific organic anion transporter 2 (ATP-binding cassette sub-family C member 3) (Multidrug resistance-associated protein 3) (Multi-specific organic anion transporter D) (MOAT-D) 2.732 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 2.732 23 MDR1_HUMAN Multidrug resistance protein 1 (EC 3.6.3.44) (ATP-binding cassette sub-family B member 1) (P-glycoprotein 1) (CD antigen CD243) 2.732 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 2.732 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 2.726 2 ACDSB_HUMAN Short/branched chain specific acyl-CoA dehydrogenase, mitochondrial (SBCAD) (EC 1.3.99.-) (2-methyl branched chain acyl-CoA dehydrogenase) (2-MEBCAD) (2-methylbutyryl-coenzyme A dehydrogenase) (2-methylbutyryl-CoA dehydrogenase) 2.726 2 ACADM_HUMAN Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (MCAD) (EC 1.3.99.3) 2.726 4 ACAD8_HUMAN Isobutyryl-CoA dehydrogenase, mitochondrial (EC 1.3.99.-) (Acyl-CoA dehydrogenase family member 8) (ACAD-8) (Activator-recruited cofactor 42 kDa component) (ARC42) 2.726 1 ACADS_HUMAN Short-chain specific acyl-CoA dehydrogenase, mitochondrial (SCAD) (EC 1.3.99.2) (Butyryl-CoA dehydrogenase) 2.726 2 GCDH_HUMAN Glutaryl-CoA dehydrogenase, mitochondrial (GCD) (EC 1.3.99.7) 2.726 2 IVD_HUMAN Isovaleryl-CoA dehydrogenase, mitochondrial (IVD) (EC 1.3.99.10) 2.723 2 EPHA2_HUMAN Ephrin type-A receptor 2 (EC 2.7.10.1) (Tyrosine-protein kinase receptor ECK) (Epithelial cell kinase) 2.713 3 MGMT_HUMAN Methylated-DNA--protein-cysteine methyltransferase (EC 2.1.1.63) (6-O-methylguanine-DNA methyltransferase) (MGMT) (O-6-methylguanine-DNA-alkyltransferase) 2.583 1 Q5SQR9_HUMAN nil 2.583 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 2.578 27 SCN5A_HUMAN Sodium channel protein type 5 subunit alpha (Sodium channel protein type V subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.5) (Sodium channel protein cardiac muscle subunit alpha) (HH1) 2.578 1 SCN3A_HUMAN Sodium channel protein type 3 subunit alpha (Sodium channel protein type III subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.3) (Sodium channel protein brain III subunit alpha) (Voltage-gated sodium channel subtype III) 2.578 2 SCN9A_HUMAN Sodium channel protein type 9 subunit alpha (Sodium channel protein type IX subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.7) (Neuroendocrine sodium channel) (hNE-Na) (Peripheral sodium channel 1) (PN1) 2.578 6 SCN1A_HUMAN Sodium channel protein type 1 subunit alpha (Sodium channel protein type I subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.1) (Sodium channel protein brain I subunit alpha) 2.578 1 SCN2A_HUMAN Sodium channel protein type 2 subunit alpha (Sodium channel protein type II subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.2) (Sodium channel protein brain II subunit alpha) (HBSC II) 2.578 14 SC10A_HUMAN nil 2.578 1 SCN4A_HUMAN Sodium channel protein type 4 subunit alpha (Sodium channel protein type IV subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.4) (Sodium channel protein skeletal muscle subunit alpha) (SkM1) 2.556 6 VKOR1_HUMAN Vitamin K epoxide reductase complex subunit 1 (EC 1.1.4.1) (Vitamin K1 2,3-epoxide reductase subunit 1) 2.556 2 VKORL_HUMAN Vitamin K epoxide reductase complex subunit 1-like protein 1 (VKORC1-like protein 1) 2.301 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 2.27 3 COMT_HUMAN Catechol O-methyltransferase (EC 2.1.1.6) 2.237 3 NFKB1_HUMAN Nuclear factor NF-kappa-B p105 subunit (Nuclear factor of kappa light polypeptide gene enhancer in B-cells 1) (DNA-binding factor KBF1) (EBP-1) [Cleaved into: Nuclear factor NF-kappa-B p50 subunit] 2.205 2 P4HA2_HUMAN Prolyl 4-hydroxylase subunit alpha-2 (4-PH alpha-2) (EC 1.14.11.2) (Procollagen-proline,2-oxoglutarate-4-dioxygenase subunit alpha-2) 2.205 4 P4HA1_HUMAN Prolyl 4-hydroxylase subunit alpha-1 (4-PH alpha-1) (EC 1.14.11.2) (Procollagen-proline,2-oxoglutarate-4-dioxygenase subunit alpha-1) 2.172 2 FRAP_HUMAN Serine/threonine-protein kinase mTOR (EC 2.7.11.1) (Mammalian target of rapamycin) (mTOR) (FKBP12-rapamycin complex-associated protein) (FK506-binding protein 12-rapamycin complex-associated protein 1) (Rapamycin target protein 1) (RAPT1) 2.124 1 JAD1D_HUMAN nil 2.051 35 PGH1_HUMAN Prostaglandin G/H synthase 1 (EC 1.14.99.1) (Cyclooxygenase-1) (COX-1) (Prostaglandin-endoperoxide synthase 1) (Prostaglandin H2 synthase 1) (PGH synthase 1) (PGHS-1) (PHS 1) 2.051 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 2.051 42 PGH2_HUMAN Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (Prostaglandin-endoperoxide synthase 2) (Prostaglandin H2 synthase 2) (PGH synthase 2) (PGHS-2) (PHS II) 1.926 7 NU1M_HUMAN NADH-ubiquinone oxidoreductase chain 1 (EC 1.6.5.3) (NADH dehydrogenase subunit 1) 1.904 3 KCNN4_HUMAN Intermediate conductance calcium-activated potassium channel protein 4 (SKCa 4) (SKCa4) (SK4) (KCa3.1) (KCa4) (IKCa1) (IK1) (Putative Gardos channel) 1.867 1 YES_HUMAN Proto-oncogene tyrosine-protein kinase Yes (EC 2.7.10.2) (Proto-oncogene c-Yes) (p61-Yes) 1.867 7 LCK_HUMAN Tyrosine-protein kinase Lck (EC 2.7.10.2) (Proto-oncogene Lck) (Lymphocyte cell-specific protein-tyrosine kinase) (p56-LCK) (LSK) (T cell-specific protein-tyrosine kinase) 1.867 1 FYN_HUMAN Tyrosine-protein kinase Fyn (EC 2.7.10.2) (Proto-oncogene c-Fyn) (p59-Fyn) (Proto-oncogene Syn) (SLK) 1.867 1 CSK_HUMAN Tyrosine-protein kinase CSK (EC 2.7.10.2) (C-Src kinase) (Protein-tyrosine kinase CYL) 1.867 6 SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (EC 2.7.10.2) (Proto-oncogene c-Src) (pp60c-src) (p60-Src) 1.867 3 HCK_HUMAN Tyrosine-protein kinase HCK (EC 2.7.10.2) (Hemopoietic cell kinase) (p59-HCK/p60-HCK) 1.846 1 STA5B_HUMAN Signal transducer and activator of transcription 5B 1.846 1 STAT1_HUMAN Signal transducer and activator of transcription 1-alpha/beta (Transcription factor ISGF-3 components p91/p84) 1.794 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 1.791 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 1.781 1 AIFM1_HUMAN Apoptosis-inducing factor 1, mitochondrial (EC 1.-.-.-) (Programmed cell death protein 8) 1.78 1 BTK_HUMAN Tyrosine-protein kinase BTK (EC 2.7.10.2) (Bruton tyrosine kinase) (Agammaglobulinaemia tyrosine kinase) (ATK) (B-cell progenitor kinase) (BPK) 1.78 1 ITK_HUMAN Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) (T-cell-specific kinase) (Tyrosine-protein kinase Lyk) (Kinase EMT) 1.74 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 1.74 1 ENPL_HUMAN Endoplasmin (Heat shock protein 90 kDa beta member 1) (94 kDa glucose-regulated protein) (GRP-94) (gp96 homolog) (Tumor rejection antigen 1) 1.74 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 1.731 6 ATPD_HUMAN ATP synthase subunit delta, mitochondrial (F-ATPase delta subunit) 1.677 1 BCAR1_HUMAN Breast cancer anti-estrogen resistance protein 1 (CRK-associated substrate) (p130cas) (Cas scaffolding protein family member 1) 1.615 1 IRK5_HUMAN G protein-activated inward rectifier potassium channel 4 (GIRK-4) (Potassium channel, inwardly rectifying subfamily J member 5) (Inward rectifier K(+) channel Kir3.4) (IRK-4) (Heart KATP channel) (KATP-1) (Cardiac inward rectifier) (CIR) 1.615 9 IRK11_HUMAN ATP-sensitive inward rectifier potassium channel 11 (Potassium channel, inwardly rectifying subfamily J member 11) (Inward rectifier K(+) channel Kir6.2) (IKATP) 1.615 1 IRK3_HUMAN G protein-activated inward rectifier potassium channel 1 (GIRK-1) (Potassium channel, inwardly rectifying subfamily J member 3) (Inward rectifier K(+) channel Kir3.1) 1.615 12 IRK1_HUMAN ATP-sensitive inward rectifier potassium channel 1 (Potassium channel, inwardly rectifying subfamily J member 1) (ATP-regulated potassium channel ROM-K) (Inward rectifier K(+) channel Kir1.1) 1.615 1 IRK6_HUMAN G protein-activated inward rectifier potassium channel 2 (GIRK-2) (Potassium channel, inwardly rectifying subfamily J member 6) (Inward rectifier K(+) channel Kir3.2) (KATP-2) (BIR1) 1.615 1 IRK8_HUMAN ATP-sensitive inward rectifier potassium channel 8 (Potassium channel, inwardly rectifying subfamily J member 8) (Inward rectifier K(+) channel Kir6.1) (uKATP-1) 1.598 1 PCAF_HUMAN nil 1.527 1 KCNE1_HUMAN Potassium voltage-gated channel subfamily E member 1 (IKs producing slow voltage-gated potassium channel subunit beta Mink) (Minimal potassium channel) (Delayed rectifier potassium channel subunit IsK) 1.521 1 MAON_HUMAN NADP-dependent malic enzyme, mitochondrial (NADP-ME) (EC 1.1.1.40) (Malic enzyme 3) 1.521 1 MAOX_HUMAN NADP-dependent malic enzyme (NADP-ME) (EC 1.1.1.40) (Malic enzyme 1) 1.521 7 MAOM_HUMAN NAD-dependent malic enzyme, mitochondrial (NAD-ME) (EC 1.1.1.38) (Malic enzyme 2) 1.504 1 IRK12_HUMAN ATP-sensitive inward rectifier potassium channel 12 (Potassium channel, inwardly rectifying subfamily J member 12) (Inward rectifier K(+) channel Kir2.2) (IRK-2) (Inward rectifier K(+) channel Kir2.2v) 1.466 3 PNPO_HUMAN Pyridoxine-5'-phosphate oxidase (EC 1.4.3.5) (Pyridoxamine-phosphate oxidase) 1.396 3 G6PI_HUMAN Glucose-6-phosphate isomerase (GPI) (EC 5.3.1.9) (Phosphoglucose isomerase) (PGI) (Phosphohexose isomerase) (PHI) (Autocrine motility factor) (AMF) (Neuroleukin) (NLK) (Sperm antigen 36) (SA-36) 1.385 1 PSB2_HUMAN Proteasome subunit beta type-2 (EC 3.4.25.1) (Proteasome component C7-I) (Macropain subunit C7-I) (Multicatalytic endopeptidase complex subunit C7-I) #### component 42: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.179 1 SUB42 >= 1 K 0.151 13 SUB190 >= 2 unsaturated non-aromatic carbon-only ring size 6 0.127 33 SUB293 C-P 0.122 1084 SUB309 O-H 0.115 404 SUB451 C(-N)(=N) 0.113 1009 SUB407 O(~C)(~H) 0.107 359 SUB488 N-C=N-C 0.107 419 SUB537 O=C-C-N 0.104 96 SUB545 O-C:C-O 0.103 94 SUB762 Oc1c(O)cccc1 0.096 910 SUB618 C-C-C-O-[#1] 0.095 418 SUB17 >= 4 N 0.095 1 SUB330 C(~Br)(~H) 0.089 3 SUB411 P(~C)(~C) 0.088 336 SUB520 N=C-N-C 0.087 120 SUB825 OC1C(O)CCCC1 0.077 527 SUB572 [#1]-C-O-[#1] 0.076 14 SUB707 O=C-C-C-C-C(=O)-C 0.074 1 SUB5 >= 1 Li 0.07 1219 SUB375 C(~H)(~H)(~H) 0.069 84 SUB253 >= 1 unsaturated non-aromatic carbon-only ring size 10 0.069 637 SUB419 C=N 0.067 641 SUB567 O-C-C-N 0.065 37 SUB632 O-C:C-O-[#1] 0.064 74 SUB631 O-C:C-O-C 0.061 524 SUB376 C(~N)(~N) 0.061 70 SUB32 >= 2 P 0.061 40 SUB395 N(~C)(~H)(~N) 0.06 20 SUB569 N#C-C-C 0.058 190 SUB460 S(=O)(=O) 0.058 2 SUB60 >= 1 Co 0.058 21 SUB430 C(#N)(-C) 0.057 25 SUB420 C#N 0.057 1450 SUB20 >= 2 O 0.057 567 SUB454 N(-C)(=C) 0.056 179 SUB415 S(~C)(~O) 0.056 179 SUB458 S(-C)(=O) 0.056 14 SUB511 [#1]-N-N-[#1] 0.056 322 SUB4 >= 32 H 0.055 1 SUB324 P-H 0.055 1 SUB95 >= 1 Au 0.055 314 SUB603 O=C-C-N-C 0.054 486 SUB336 C(~C)(~C)(~C)(~H) 0.054 195 SUB459 S(-O)(=O) 0.054 3 SUB305 N-P 0.051 48 SUB654 O-C:C:C-O 0.051 11 SUB45 >= 2 Br 0.051 1 SUB197 >= 3 unsaturated non-aromatic carbon-only ring size 6 0.051 48 SUB741 Oc1cc(O)ccc1 0.051 129 SUB183 >= 1 unsaturated non-aromatic carbon-only ring size 6 0.051 10 SUB36 >= 4 S 0.05 79 SUB576 O-C-C:C-O 0.05 1361 SUB661 C-C=C-C-C 0.05 1361 SUB679 C-C-C=C-C 0.05 402 SUB700 O-C-C-C-C-C(C)-C 0.05 574 SUB441 C(-C)(-O)(=O) 0.048 1257 SUB684 N-C-C-C-C-C 0.047 1513 SUB417 C=C 0.047 43 SUB509 S=C-N-C 0.046 1376 SUB525 C-C=C-C 0.045 37 SUB44 >= 1 Br 0.045 152 SUB306 N-S 0.045 666 SUB529 [#1]-N-C-[#1] 0.045 607 SUB453 C(-O)(=O) 0.044 1507 SUB442 C(-C)(=C) 0.044 13 SUB467 N#C-C=C 0.044 4 SUB246 >= 1 unsaturated non-aromatic carbon-only ring size 9 0.044 305 SUB597 N=C-N-C-C 0.044 50 SUB399 N(~H)(~N) 0.043 47 SUB743 Oc1cc(N)ccc1 0.042 1 SUB317 F-P 0.042 212 SUB582 O=C-C-C-O 0.042 212 SUB643 O-C-C-C=O 0.041 164 SUB466 O=S-C-C 0.04 23 SUB512 S=C-N-[#1] 0.04 9 SUB349 C(~C)(~H)(~P) 0.04 1265 SUB711 C-C-C(C)-C-C 0.04 117 SUB706 O=C-C-C-C-C(O)-C 0.039 14 SUB677 N#C-C-C-C 0.039 440 SUB561 N-C-N-C 0.039 584 SUB339 C(~C)(~C)(~H)(~N) 0.039 25 SUB737 Cc1cc(S)ccc1 0.039 1247 SUB565 C=C-C=C 0.039 1238 SUB665 C-C=C-C=C 0.038 30 SUB328 C(~Br)(~C) 0.038 8 SUB535 S-C:C-O 0.038 8 SUB763 Oc1c(S)cccc1 0.038 165 SUB622 N-C:C:C:N 0.037 6 SUB479 S-C=N-[#1] 0.037 53 SUB806 OC1CC(N)CCC1 0.037 10 SUB740 Cc1cc(Br)ccc1 0.037 340 SUB664 O-C-C-O-[#1] 0.037 31 SUB298 C-Br 0.037 44 SUB523 C-N-N-[#1] 0.037 10 SUB803 CC1CC(Br)CCC1 0.036 426 SUB655 N-C-N-C-C 0.036 1727 SUB2 >= 8 H 0.036 122 SUB188 >= 2 saturated or aromatic nitrogen-containing ring size 6 0.036 103 SUB214 >= 1 any ring size 7 0.035 54 SUB716 Cc1ccc(S)cc1 # positive weight on protein domain 0.191 4 PF00351 Biopterin-dependent aromatic amino acid hydroxylase 0.18 3 PF00102 Protein-tyrosine phosphatase 0.176 3 PF01842 ACT domain 0.169 1 PF02161 Progesterone receptor 0.156 14 PF00324 Amino acid permease 0.155 1 PF00186 Dihydrofolate reductase 0.147 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.146 2 PF03522 K-Cl Co-transporter type 1 (KCC1), 0.132 7 PF01007 Inward rectifier potassium channel 0.108 5 PF00625 Guanylate kinase 0.105 1 PF01596 O-methyltransferase 0.098 3 PF01401 Angiotensin-converting enzyme 0.096 1 PF00348 Polyprenyl synthetase 0.091 3 PF00459 Inositol monophosphatase family 0.09 3 PF00183 Hsp90 protein 0.089 1 PF03073 TspO/MBR family 0.087 1 PF01431 Peptidase family M13 0.087 1 PF08534 Redoxin 0.087 1 PF05649 Peptidase family M13 0.086 1 PF09396 Thrombin light chain 0.082 5 PF00071 Ras family 0.081 3 PF02898 Nitric oxide synthase, oxygenase domain 0.077 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.076 1 PF12549 Tyrosine hydroxylase N terminal 0.072 5 PF00258 Flavodoxin 0.072 5 PF00667 FAD binding domain 0.068 2 PF01048 Phosphorylase superfamily 0.067 6 PF00175 Oxidoreductase NAD-binding domain 0.062 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.06 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.057 6 PF08763 Voltage gated calcium channel IQ domain 0.056 2 PF00405 Transferrin 0.056 1 PF07966 A1 Propeptide 0.054 1 PF00489 Interleukin-6/G-CSF/MGF family 0.053 2 PF08674 Acetylcholinesterase tetramerisation domain 0.053 1 PF02823 ATP synthase, Delta/Epsilon chain, beta-sandwich domain 0.052 1 PF00557 Metallopeptidase family M24 0.05 2 PF00432 Prenyltransferase and squalene oxidase repeat 0.05 1 PF12497 Estrogen receptor beta 0.05 1 PF00514 Armadillo/beta-catenin-like repeat 0.047 1 PF00146 NADH dehydrogenase 0.047 1 PF02166 Androgen receptor 0.046 1 PF01687 Riboflavin kinase 0.045 1 PF00641 Zn-finger in Ran binding protein and others 0.045 4 PF00254 FKBP-type peptidyl-prolyl cis-trans isomerase 0.045 1 PF03770 Inositol polyphosphate kinase 0.045 2 PF00026 Eukaryotic aspartyl protease 0.045 1 PF10413 Amino terminal of the G-protein receptor rhodopsin 0.045 1 PF00631 GGL domain 0.045 1 PF12179 I-kappa-kinase-beta NEMO binding domain 0.045 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.045 1 PF02201 SWIB/MDM2 domain 0.042 1 PF00786 P21-Rho-binding domain 0.042 1 PF02205 WH2 motif 0.042 1 PF00568 WH1 domain 0.041 3 PF00135 Carboxylesterase 0.04 2 PF00191 Annexin 0.039 3 PF01593 Flavin containing amine oxidoreductase 0.039 1 PF03477 ATP cone domain 0.039 1 PF00317 Ribonucleotide reductase, all-alpha domain 0.039 1 PF02867 Ribonucleotide reductase, barrel domain 0.038 2 PF07653 Variant SH3 domain 0.037 1 PF00821 Phosphoenolpyruvate carboxykinase 0.037 2 PF00273 Serum albumin family 0.037 14 PF00061 Lipocalin / cytosolic fatty-acid binding protein family 0.037 3 PF00225 Kinesin motor domain 0.037 3 PF00167 Fibroblast growth factor 0.037 3 PF08725 Integrin beta cytoplasmic domain 0.036 1 PF01404 Ephrin receptor ligand binding domain 0.036 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.036 12 PF03953 Tubulin C-terminal domain 0.036 1 PF00536 SAM domain (Sterile alpha motif), 0.036 2 PF00341 Platelet-derived growth factor (PDGF), 0.035 1 PF08771 Rapamycin binding domain 0.035 1 PF02259 FAT domain 0.035 9 PF00048 Small cytokines (intecrine/chemokine), , interleukin-8 like 0.035 1 PF02260 FATC domain 0.034 1 PF00714 Interferon gamma 0.034 14 PF00153 Mitochondrial carrier protein 0.034 1 PF03921 Intercellular adhesion molecule (ICAM), , N-terminal domain 0.034 1 PF00969 Class II histocompatibility antigen, beta domain 0.034 1 PF03351 DOMON domain 0.033 1 PF00620 RhoGAP domain 0.033 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.033 1 PF02155 Glucocorticoid receptor 0.033 2 PF08919 F-actin binding 0.031 4 PF03098 Animal haem peroxidase 0.031 9 PF00209 Sodium:neurotransmitter symporter family 0.031 4 PF07965 Integrin beta tail domain 0.031 4 PF00362 Integrin, beta chain 0.03 4 PF00579 tRNA synthetases class I (W and Y), 0.03 3 PF00227 Proteasome subunit 0.03 2 PF01409 tRNA synthetases class II core domain (F), 0.03 1 PF01588 Putative tRNA binding domain 0.029 1 PF00498 FHA domain 0.029 1 PF12423 Kinesin protein 1B 0.029 1 PF08127 Peptidase family C1 propeptide 0.029 1 PF07706 Aminotransferase ubiquitination site 0.029 1 PF12473 Kinesin protein 0.029 1 PF09127 Leukotriene A4 hydrolase, C-terminal # high scoring drugs 10.461 6 24015 potassium chloride 8.301 1 4369414 [2-bromo-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate 7.18 3 6333901 gold(1+); 3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-thiolate; triethylphosphonium 6.279 1 261000 (8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 6.111 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 5.986 1 5478838 (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxy-phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid 5.957 5 28486 lithium(1+) 5.682 1 448660 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N,N-dimethyl-benzofuran-6-sulfonamide 5.449 2 55891 (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxy-propoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid 5.42 1 34359 (2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methyl-propanoic acid 5.326 14 3562 2-bromo-2-chloro-1,1,1-trifluoro-ethane 5.307 1 5288631 [(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxy-phenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone 5.303 1 448661 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-(4-sulfamoylphenyl)benzofuran-6-sulfonamide 5.216 1 5281081 (E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-diethyl-prop-2-enamide 5.045 1 448668 (2S)-1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol 4.964 4 129211 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide 4.78 1 4369413 [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate 4.768 11 443940 (2R,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxy-propanoic acid 4.723 3 6439133 (E,3R,5R)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxy-hept-6-enoic acid 4.494 3 3902 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile 4.454 5 54687 (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoic acid 4.436 1 5327131 5-(3-bromophenyl)-N-(4-pyridylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine 4.423 3 104865 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide 4.351 1 447815 5-methyl-6-[(3,4,5-trimethoxy-N-methyl-anilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 4.315 1 53232 [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate 4.276 4 6047 (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid 4.252 1 5578 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine 4.182 3 56069 (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-propanamide 4.155 4 25419 [dichloro(phosphono)methyl]phosphonic acid 4.127 1 447229 N6-methyl-N6-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine 4.117 1 448288 (2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(p-tolyl)butanehydrazide 4.079 1 5326934 (5Z)-4-(1,3-benzodioxol-5-yl)-5-(3-ethyl-4-hydroxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxylic acid 4.054 25 54454 [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate 3.99 11 439260 4-[(1R)-2-amino-1-hydroxy-ethyl]benzene-1,2-diol 3.947 15 2520 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-pentanenitrile 3.94 4 5816 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol 3.935 1 1550 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide 3.898 1 448965 9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-amine 3.89 1 4995 [hydroxy(oxido)phosphoryl] hydrogen phosphate 3.883 1 152951 (2R,4R)-1-[(2S)-5-guanidino-2-[[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methyl-piperidine-2-carboxylic acid 3.882 4 3779 4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol 3.879 1 246983 (3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 3.869 1 3762 4-[1-hydroxy-2-(isopropylamino)butyl]benzene-1,2-diol 3.864 2 5353980 (3E)-6-oxo-3-[[4-(2-pyridylsulfamoyl)phenyl]hydrazono]cyclohexa-1,4-diene-1-carboxylic acid 3.824 1 17134 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide 3.788 1 38853 (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid 3.763 6 24083 magnesium sulfate 3.758 3 2435 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine 3.69 1 60789 4-[(1R)-1-hydroxy-2-[4-(4-hydroxyphenyl)butylamino]ethyl]benzene-1,2-diol 3.679 3 681 4-(2-aminoethyl)benzene-1,2-diol 3.588 1 5287509 2-[3,5-dibromo-4-[4-hydroxy-3-[hydroxy-(phenethylamino)methyl]phenoxy]phenyl]ethane-1,1-diol 3.573 1 36811 4-[2-[[3-(4-hydroxyphenyl)-1-methyl-propyl]amino]ethyl]benzene-1,2-diol 3.569 1 1003 dihydrogen phosphate 3.534 1 5327104 (3Z)-3-(3-chloro-4-hydroxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyrazole-4-carboxamide 3.499 1 6369390 hydroxy-methyl-oxo-phosphonium 3.497 1 1483 2,4,6-tribromophenol 3.491 2 3033825 2-[[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]hydrazono]propanedinitrile 3.483 2 71398 4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]benzene-1,2-diol 3.408 1 447954 3-[[2-[4-[difluoro(phosphono)methyl]phenyl]acetyl]amino]-4-[[(1S)-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-2-(pentylamino)ethyl]amino]-4-oxo-butanoic acid 3.382 1 5687 3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol 3.354 2 656583 lostane 3.33 1 888 magnesium(2+) 3.314 5 2471 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid 3.314 1 5368396 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl)-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-2-en-1-ol 3.297 1 446665 [[4-[4-[4-[difluoro(phosphono)methyl]phenyl]butyl]phenyl]-difluoro-methyl]phosphonic acid 3.259 3 5359268 aluminum 3.256 2 5719 N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethyl-acetamide 3.218 1 2187 2-[3-(1-cyano-1-methyl-ethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methyl-propanenitrile 3.201 1 2608 4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide 3.189 1 9864 cyanamide 3.185 1 2441 7-bromo-5-(2-pyridyl)-1,3-dihydro-1,4-benzodiazepin-2-one 3.174 1 3033621 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile 3.169 7 6324770 (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5,6-dihydroxy-indolin-1-ium-2-carboxylate 3.162 1 5583 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine 3.084 1 5462340 (2R)-2-benzyl-3-tert-butylsulfonyl-N-[(1S)-2-[[(1R,2S,3R)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxy-propyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]propanamide 3.049 1 5284537 roterone 3.047 3 2431 (2-bromophenyl)methyl-ethyl-dimethyl-ammonium 3.028 1 5326935 (6Z)-4-ethyl-3-hydroxy-6-[4-(1H-imidazol-5-yl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,4-dien-1-one 3.019 10 5352 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylene]inden-1-yl]acetic acid 3.018 1 3343 5-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]ethyl]benzene-1,3-diol 2.991 1 5487301 1-[[(Z)-[5-(hydroxymethyl)indol-3-ylidene]methyl]amino]-2-pentyl-guanidine 2.988 1 5280343 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one 2.972 1 446165 (2R)-6-methoxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hex-4-ynoic acid 2.96 2 72281 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one 2.959 4 5775 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methyl-anilino]phenol 2.943 1 1714 6,7-dimethoxy-N-(3-methylsulfanylphenyl)quinazolin-4-amine 2.939 1 449124 (1S,5S,8S,11S,14R)-11-[3-[[amino-(methylcarbamoylamino)methylene]amino]propyl]-8-benzyl-9,14-dimethyl-3,7,10,13,16-pentaoxo-2,6,9,12,15-pentazacycloheptadecane-1,5-dicarboxylic acid 2.93 1 5289214 (2R,3S)-N-[(1S)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-3-methylsulfanyl-propyl]-3-hydroxy-2-(propylsulfonylamino)butanamide 2.915 2 19090 (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one 2.913 1 4086 5-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,3-diol 2.908 1 16960 (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine 2.908 1 6834 3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine 2.889 5 3341 6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol 2.879 1 5288527 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide 2.875 3 3675 phenethylhydrazine 2.857 1 4849 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid 2.854 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 2.853 2 55245 (8S,11R,13S,14S,17S)-11-(4-dimethylaminophenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one 2.836 1 68740 (1-hydroxy-2-imidazol-1-yl-1-phosphono-ethyl)phosphonic acid 2.829 1 26175 1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-amine # high scoring proteins 7.544 1 TPH2_HUMAN Tryptophan 5-hydroxylase 2 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 2) (Neuronal tryptophan hydroxylase) 7.544 11 PH4H_HUMAN Phenylalanine-4-hydroxylase (PAH) (EC 1.14.16.1) (Phe-4-monooxygenase) 7.544 3 TPH1_HUMAN Tryptophan 5-hydroxylase 1 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 1) 6.631 6 NEP_HUMAN Neprilysin (EC 3.4.24.11) (Neutral endopeptidase 24.11) (Neutral endopeptidase) (NEP) (Enkephalinase) (Atriopeptidase) (Common acute lymphocytic leukemia antigen) (CALLA) (CD antigen CD10) 6.549 4 TY3H_HUMAN Tyrosine 3-monooxygenase (EC 1.14.16.2) (Tyrosine 3-hydroxylase) (TH) 6.516 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 5.951 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 5.777 1 NOS1_HUMAN Nitric oxide synthase, brain (EC 1.14.13.39) (bNOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Constitutive NOS) (NC-NOS) 5.649 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 5.645 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 5.544 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 5.544 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 5.322 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 5.322 8 NOS2A_HUMAN nil 4.888 1 WASP_HUMAN Wiskott-Aldrich syndrome protein (WASp) 4.512 4 RIR1_HUMAN Ribonucleoside-diphosphate reductase large subunit (EC 1.17.4.1) (Ribonucleoside-diphosphate reductase subunit M1) (Ribonucleotide reductase large subunit) 4.249 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 4.208 2 KIF1A_HUMAN Kinesin-like protein KIF1A (Axonal transporter of synaptic vesicles) (Microtubule-based motor KIF1A) (Unc-104- and KIF1A-related protein) (hUnc-104) 4.029 3 COMT_HUMAN Catechol O-methyltransferase (EC 2.1.1.6) 4.024 1 CSKP_HUMAN Peripheral plasma membrane protein CASK (hCASK) (EC 2.7.11.1) (Calcium/calmodulin-dependent serine protein kinase) (Protein lin-2 homolog) 4.001 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 3.824 1 PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) (Protein-tyrosine phosphatase 2C) (PTP-2C) (Protein-tyrosine phosphatase 1D) (PTP-1D) (SH-PTP3) (SH-PTP2) (SHP-2) (Shp2) 3.684 6 FPPS_HUMAN Farnesyl pyrophosphate synthase (FPP synthase) (FPS) (Farnesyl diphosphate synthase) [Includes: Dimethylallyltranstransferase (EC 2.5.1.1), Geranyltranstransferase (EC 2.5.1.10)] 3.555 2 NCPR_HUMAN NADPH--cytochrome P450 reductase (CPR) (P450R) (EC 1.6.2.4) 3.555 3 MTRR_HUMAN Methionine synthase reductase, mitochondrial (MSR) (EC 1.16.1.8) 3.445 1 MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (EC 6.3.2.-) (p53-binding protein Mdm2) (Oncoprotein Mdm2) (Double minute 2 protein) (Hdm2) 3.425 19 BZRP_HUMAN nil 3.39 3 RENI_HUMAN Renin (EC 3.4.23.15) (Angiotensinogenase) 3.344 2 FRAP_HUMAN Serine/threonine-protein kinase mTOR (EC 2.7.11.1) (Mammalian target of rapamycin) (mTOR) (FKBP12-rapamycin complex-associated protein) (FK506-binding protein 12-rapamycin complex-associated protein 1) (Rapamycin target protein 1) (RAPT1) 3.342 3 PRDX5_HUMAN Peroxiredoxin-5, mitochondrial (EC 1.11.1.15) (Peroxiredoxin V) (Prx-V) (Peroxisomal antioxidant enzyme) (PLP) (Thioredoxin reductase) (Thioredoxin peroxidase PMP20) (Antioxidant enzyme B166) (AOEB166) (TPx type VI) (Liver tissue 2D-page spot 71B) (Alu corepressor 1) 3.317 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 3.317 1 ENPL_HUMAN Endoplasmin (Heat shock protein 90 kDa beta member 1) (94 kDa glucose-regulated protein) (GRP-94) (gp96 homolog) (Tumor rejection antigen 1) 3.317 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 3.179 2 EPHA2_HUMAN Ephrin type-A receptor 2 (EC 2.7.10.1) (Tyrosine-protein kinase receptor ECK) (Epithelial cell kinase) 2.916 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 2.729 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 2.427 1 GEPH_HUMAN Gephyrin [Includes: Molybdopterin adenylyltransferase (MPT adenylyltransferase) (EC 2.7.7.n5) (Domain G), Molybdopterin molybdenumtransferase (MPT Mo-transferase) (EC 2.-.-.-) (Domain E)] 2.417 1 GALK1_HUMAN Galactokinase (EC 2.7.1.6) (Galactose kinase) 2.397 3 KCNN4_HUMAN Intermediate conductance calcium-activated potassium channel protein 4 (SKCa 4) (SKCa4) (SK4) (KCa3.1) (KCa4) (IKCa1) (IK1) (Putative Gardos channel) 2.369 17 ACES_HUMAN Acetylcholinesterase (AChE) (EC 3.1.1.7) 2.369 14 CHLE_HUMAN Cholinesterase (EC 3.1.1.8) (Acylcholine acylhydrolase) (Choline esterase II) (Butyrylcholine esterase) (Pseudocholinesterase) 2.22 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 2.22 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 2.22 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 2.189 1 ACE2_HUMAN Angiotensin-converting enzyme 2 (EC 3.4.17.-) (ACE-related carboxypeptidase) (Angiotensin-converting enzyme homolog) (ACEH) (Metalloprotease MPROT15) [Cleaved into: Processed angiotensin-converting enzyme 2] 2.189 9 ACET_HUMAN nil 2.189 16 ACE_HUMAN Angiotensin-converting enzyme (ACE) (EC 3.4.15.1) (EC 3.2.1.-) (Dipeptidyl carboxypeptidase I) (Kininase II) (CD antigen CD143) [Cleaved into: Angiotensin-converting enzyme, soluble form] 2.133 3 METH_HUMAN Methionine synthase (EC 2.1.1.13) (5-methyltetrahydrofolate--homocysteine methyltransferase) (Vitamin-B12 dependent methionine synthase) (MS) 2.123 1 P85A_HUMAN Phosphatidylinositol 3-kinase regulatory subunit alpha (PtdIns-3-kinase regulatory subunit alpha) (PI3-kinase regulatory subunit alpha) (PI3K regulatory subunit alpha) (Phosphatidylinositol 3-kinase 85 kDa regulatory subunit alpha) (PtdIns-3-kinase regulatory subunit p85-alpha) (PI3-kinase subunit p85-alpha) 2.116 3 AOC3_HUMAN Membrane primary amine oxidase (EC 1.4.3.21) (Copper amine oxidase) (Semicarbazide-sensitive amine oxidase) (SSAO) (Vascular adhesion protein 1) (VAP-1) (HPAO) 2.116 2 ABP1_HUMAN Amiloride-sensitive amine oxidase [copper-containing] (Diamine oxidase) (DAO) (EC 1.4.3.22) (Amiloride-binding protein) (ABP) (Histaminase) (Kidney amine oxidase) (KAO) 2.084 3 IL6_HUMAN Interleukin-6 (IL-6) (B-cell stimulatory factor 2) (BSF-2) (Interferon beta-2) (IFN-beta-2) (Hybridoma growth factor) (CTL differentiation factor) (CDF) 2.064 1 ITB3_HUMAN Integrin beta-3 (Platelet membrane glycoprotein IIIa) (GPIIIa) (CD antigen CD61) 2.064 1 ITB2_HUMAN Integrin beta-2 (Cell surface adhesion glycoproteins LFA-1/CR3/p150,95 subunit beta) (Complement receptor C3 subunit beta) (CD antigen CD18) 2.064 2 Q12806_HUMAN nil 2.049 6 ATPD_HUMAN ATP synthase subunit delta, mitochondrial (F-ATPase delta subunit) 2.048 2 DOPO_HUMAN Dopamine beta-hydroxylase (EC 1.14.17.1) (Dopamine beta-monooxygenase) [Cleaved into: Soluble dopamine beta-hydroxylase] 2.047 3 MPIP2_HUMAN M-phase inducer phosphatase 2 (EC 3.1.3.48) (Dual specificity phosphatase Cdc25B) 2.042 1 INPP_HUMAN Inositol polyphosphate 1-phosphatase (IPPase) (IPP) (EC 3.1.3.57) 2.042 1 IMPA2_HUMAN Inositol monophosphatase 2 (IMPase 2) (IMP 2) (EC 3.1.3.25) (Inositol-1(or 4)-monophosphatase 2) (Myo-inositol monophosphatase A2) 2.042 2 IMPA1_HUMAN Inositol monophosphatase 1 (IMPase 1) (IMP 1) (EC 3.1.3.25) (Inositol-1(or 4)-monophosphatase 1) (Lithium-sensitive myo-inositol monophosphatase A1) 2.007 9 AMPM2_HUMAN Methionine aminopeptidase 2 (MetAP 2) (MAP 2) (EC 3.4.11.18) (Peptidase M 2) (Initiation factor 2-associated 67 kDa glycoprotein) (p67eIF2) (p67) 1.958 1 CTNB1_HUMAN Catenin beta-1 (Beta-catenin) 1.953 1 OPSD_HUMAN Rhodopsin (Opsin-2) 1.942 1 IRK6_HUMAN G protein-activated inward rectifier potassium channel 2 (GIRK-2) (Potassium channel, inwardly rectifying subfamily J member 6) (Inward rectifier K(+) channel Kir3.2) (KATP-2) (BIR1) 1.942 12 IRK1_HUMAN ATP-sensitive inward rectifier potassium channel 1 (Potassium channel, inwardly rectifying subfamily J member 1) (ATP-regulated potassium channel ROM-K) (Inward rectifier K(+) channel Kir1.1) 1.942 9 IRK11_HUMAN ATP-sensitive inward rectifier potassium channel 11 (Potassium channel, inwardly rectifying subfamily J member 11) (Inward rectifier K(+) channel Kir6.2) (IKATP) 1.942 1 IRK8_HUMAN ATP-sensitive inward rectifier potassium channel 8 (Potassium channel, inwardly rectifying subfamily J member 8) (Inward rectifier K(+) channel Kir6.1) (uKATP-1) 1.942 1 IRK5_HUMAN G protein-activated inward rectifier potassium channel 4 (GIRK-4) (Potassium channel, inwardly rectifying subfamily J member 5) (Inward rectifier K(+) channel Kir3.4) (IRK-4) (Heart KATP channel) (KATP-1) (Cardiac inward rectifier) (CIR) 1.942 1 IRK3_HUMAN G protein-activated inward rectifier potassium channel 1 (GIRK-1) (Potassium channel, inwardly rectifying subfamily J member 3) (Inward rectifier K(+) channel Kir3.1) 1.926 6 C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (C1-THF synthase) [Includes: Methylenetetrahydrofolate dehydrogenase (EC 1.5.1.5), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9), Formyltetrahydrofolate synthetase (EC 6.3.4.3)] 1.913 1 IRK12_HUMAN ATP-sensitive inward rectifier potassium channel 12 (Potassium channel, inwardly rectifying subfamily J member 12) (Inward rectifier K(+) channel Kir2.2) (IRK-2) (Inward rectifier K(+) channel Kir2.2v) 1.894 4 CACB1_HUMAN Voltage-dependent L-type calcium channel subunit beta-1 (CAB1) (Calcium channel voltage-dependent subunit beta 1) 1.894 1 CACB4_HUMAN Voltage-dependent L-type calcium channel subunit beta-4 (CAB4) (Calcium channel voltage-dependent subunit beta 4) 1.894 1 CACB3_HUMAN Voltage-dependent L-type calcium channel subunit beta-3 (CAB3) (Calcium channel voltage-dependent subunit beta 3) 1.894 2 CACB2_HUMAN Voltage-dependent L-type calcium channel subunit beta-2 (CAB2) (Calcium channel voltage-dependent subunit beta 2) (Lambert-Eaton myasthenic syndrome antigen B) (MYSB) 1.87 12 PNPH_HUMAN Purine nucleoside phosphorylase (PNP) (EC 2.4.2.1) (Inosine phosphorylase) 1.87 5 MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (EC 2.4.2.28) (5'-methylthioadenosine phosphorylase) (MTA phosphorylase) (MTAPase) 1.831 7 NU1M_HUMAN NADH-ubiquinone oxidoreductase chain 1 (EC 1.6.5.3) (NADH dehydrogenase subunit 1) 1.829 1 ITB4_HUMAN Integrin beta-4 (GP150) (CD antigen CD104) 1.804 3 RIFK_HUMAN Riboflavin kinase (EC 2.7.1.26) (ATP:riboflavin 5'-phosphotransferase) (Flavokinase) 1.764 2 DPOLA_HUMAN DNA polymerase alpha catalytic subunit (EC 2.7.7.7) (DNA polymerase alpha catalytic subunit p180) 1.756 2 SYYC_HUMAN Tyrosyl-tRNA synthetase, cytoplasmic (EC 6.1.1.1) (Tyrosyl--tRNA ligase) (TyrRS) 1.755 4 IP3KA_HUMAN Inositol-trisphosphate 3-kinase A (EC 2.7.1.127) (Inositol 1,4,5-trisphosphate 3-kinase A) (InsP 3-kinase A) (IP3 3-kinase A) (IP3K A) 1.754 1 GBG2_HUMAN Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2 (G gamma-I) 1.67 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 1.65 1 A2MG_HUMAN Alpha-2-macroglobulin (Alpha-2-M) (C3 and PZP-like alpha-2-macroglobulin domain-containing protein 5) 1.638 1 SYFM_HUMAN Phenylalanyl-tRNA synthetase, mitochondrial (EC 6.1.1.20) (Phenylalanine--tRNA ligase) (PheRS) 1.637 3 CTR1_HUMAN High affinity cationic amino acid transporter 1 (CAT-1) (CAT1) (System Y+ basic amino acid transporter) (Solute carrier family 7 member 1) (Ecotropic retroviral leukemia receptor homolog) (Ecotropic retrovirus receptor homolog) (ERR) 1.637 1 SYFB_HUMAN Phenylalanyl-tRNA synthetase beta chain (EC 6.1.1.20) (Phenylalanine--tRNA ligase beta chain) (PheRS) 1.637 2 CTR2_HUMAN Low affinity cationic amino acid transporter 2 (CAT-2) (CAT2) (Solute carrier family 7 member 2) 1.637 3 CTR3_HUMAN Cationic amino acid transporter 3 (CAT-3) (Cationic amino acid transporter y+) (Solute carrier family 7 member 3) 1.637 3 XCT_HUMAN Cystine/glutamate transporter (Amino acid transport system xc-) (xCT) (Solute carrier family 7 member 11) (Calcium channel blocker resistance protein CCBR1) 1.637 3 CTR4_HUMAN Cationic amino acid transporter 4 (CAT-4) (CAT4) (Solute carrier family 7 member 4) 1.637 2 S12A5_HUMAN Solute carrier family 12 member 5 (Electroneutral potassium-chloride cotransporter 2) (K-Cl cotransporter 2) (hKCC2) (Neuronal K-Cl cotransporter) 1.637 1 S12A7_HUMAN Solute carrier family 12 member 7 (Electroneutral potassium-chloride cotransporter 4) (K-Cl cotransporter 4) 1.637 3 LAT2_HUMAN Large neutral amino acids transporter small subunit 2 (L-type amino acid transporter 2) (hLAT2) (Solute carrier family 7 member 8) 1.637 1 BAT1_HUMAN B(0,+)-type amino acid transporter 1 (B(0,+)AT) (Glycoprotein-associated amino acid transporter b0,+AT1) (Solute carrier family 7 member 9) 1.63 3 CATB_HUMAN Cathepsin B (EC 3.4.22.1) (Cathepsin B1) (APP secretase) (APPS) [Cleaved into: Cathepsin B light chain, Cathepsin B heavy chain] 1.61 2 IKKB_HUMAN Inhibitor of nuclear factor kappa-B kinase subunit beta (I-kappa-B-kinase beta) (IkBKB) (IKK-beta) (IKK-B) (EC 2.7.11.10) (I-kappa-B kinase 2) (IKK2) (Nuclear factor NF-kappa-B inhibitor kinase beta) (NFKBIKB) #### component 43: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.195 1 SUB317 F-P 0.179 131 SUB625 O=C-C:C-N 0.138 20 SUB623 O=C-O-C:C 0.131 269 SUB581 O=C-C-C-N 0.12 17 SUB133 >= 1 saturated or aromatic heteroatom-containing ring size 4 0.103 37 SUB196 >= 3 saturated or aromatic heteroatom-containing ring size 6 0.1 23 SUB130 >= 1 any ring size 4 0.099 369 SUB668 C=C-C-O-[#1] 0.096 206 SUB674 O=C-C=C-N 0.094 8 SUB864 CC1C(N)CCC1 0.088 75 SUB495 O=C-C:N 0.087 208 SUB369 C(~H)(~S) 0.084 1219 SUB375 C(~H)(~H)(~H) 0.084 1 SUB330 C(~Br)(~H) 0.082 1 SUB324 P-H 0.082 13 SUB132 >= 1 saturated or aromatic nitrogen-containing ring size 4 0.082 1 SUB95 >= 1 Au 0.08 185 SUB350 C(~C)(~H)(~S) 0.08 11 SUB45 >= 2 Br 0.079 81 SUB515 O-N-C-C 0.078 129 SUB183 >= 1 unsaturated non-aromatic carbon-only ring size 6 0.078 527 SUB572 [#1]-C-O-[#1] 0.078 15 SUB203 >= 4 saturated or aromatic heteroatom-containing ring size 6 0.076 322 SUB4 >= 32 H 0.071 179 SUB602 N-C:C:C-N 0.069 121 SUB243 >= 1 saturated or aromatic carbon-only ring size 9 0.068 37 SUB116 >= 1 any ring size 3 0.065 20 SUB47 >= 1 I 0.065 57 SUB337 C(~C)(~C)(~C)(~N) 0.065 33 SUB293 C-P 0.064 54 SUB718 Cc1ccc(Cl)cc1 0.064 59 SUB781 CC1CCC(Cl)CC1 0.062 525 SUB660 O-C-C-N-C 0.062 13 SUB843 CC1CC(N)CC1 0.061 24 SUB117 >= 1 saturated or aromatic carbon-only ring size 3 0.061 230 SUB373 C(~H)(:C)(:N) 0.06 57 SUB490 N-C-S-C 0.059 15 SUB772 Nc1c(Cl)cccc1 0.059 1277 SUB689 C-C-C-C-C-C-C 0.059 49 SUB514 S:C:C-[#1] 0.059 15 SUB835 NC1C(Cl)CCCC1 0.059 165 SUB622 N-C:C:C:N 0.057 684 SUB452 C(-N)(=O) 0.057 31 SUB263 >= 4 hetero-aromatic rings 0.056 70 SUB481 C:S:C-C 0.056 5 SUB210 >= 5 saturated or aromatic heteroatom-containing ring size 6 0.055 3 SUB411 P(~C)(~C) 0.055 13 SUB832 SC1C(Cl)CCCC1 0.055 13 SUB769 Sc1c(Cl)cccc1 0.053 96 SUB396 N(~C)(~O) 0.052 1376 SUB525 C-C=C-C 0.051 314 SUB603 O=C-C-N-C 0.049 359 SUB494 O=C-C:C 0.049 17 SUB351 C(~C)(~I) 0.049 29 SUB610 Cl-C-C-N-C 0.049 17 SUB299 C-I 0.048 7 SUB202 >= 4 saturated or aromatic nitrogen-containing ring size 6 0.048 241 SUB436 C(-C)(-H)(=N) 0.047 335 SUB374 C(~H)(:N) 0.046 106 SUB302 N-O 0.046 71 SUB207 >= 5 any ring size 6 0.045 686 SUB574 O-C-C=C 0.045 24 SUB750 Nc1cc(N)ccc1 0.044 42 SUB201 >= 4 saturated or aromatic carbon-only ring size 6 0.044 242 SUB335 C(~C)(~C)(~C)(~C) 0.044 202 SUB194 >= 3 saturated or aromatic carbon-only ring size 6 0.044 140 SUB861 CC1C(C)CCC1 0.043 465 SUB242 >= 1 any ring size 9 0.043 1361 SUB661 C-C=C-C-C 0.043 235 SUB712 C-C(C)(C)-C-C 0.043 1361 SUB679 C-C-C=C-C 0.041 747 SUB699 O-C-C-C-C-C-C-C 0.041 15 SUB729 Nc1ccc(N)cc1 0.04 64 SUB228 >= 1 any ring size 8 0.04 20 SUB195 >= 3 saturated or aromatic nitrogen-containing ring size 6 0.04 131 SUB14 >= 32 C 0.04 191 SUB500 N-C:C:N 0.04 320 SUB492 C-N:C-[#1] 0.039 930 SUB690 O-C-C-C-C-C-C 0.038 1009 SUB407 O(~C)(~H) 0.038 940 SUB608 N-C-C-C:C 0.038 23 SUB512 S=C-N-[#1] 0.038 357 SUB522 C:N-C-[#1] 0.038 1084 SUB309 O-H 0.037 12 SUB746 Sc1cc(S)ccc1 0.037 12 SUB809 SC1CC(S)CCC1 0.037 566 SUB193 >= 3 any ring size 6 0.037 24 SUB475 S:C:C:N 0.037 37 SUB632 O-C:C-O-[#1] 0.037 20 SUB569 N#C-C-C 0.037 1085 SUB657 C-C-N-C-C 0.036 164 SUB701 O-C-C-C-C-C-O-C 0.036 157 SUB145 >= 1 saturated or aromatic carbon-only ring size 5 0.036 40 SUB395 N(~C)(~H)(~N) 0.036 21 SUB430 C(#N)(-C) 0.036 604 SUB440 C(-C)(-N)(=O) 0.035 57 SUB589 O=C-C-C=O 0.035 10 SUB48 >= 2 I 0.035 419 SUB594 N-C-C-C-N 0.034 214 SUB200 >= 4 any ring size 6 # positive weight on protein domain 0.232 2 PF08674 Acetylcholinesterase tetramerisation domain 0.187 2 PF01048 Phosphorylase superfamily 0.183 1 PF02166 Androgen receptor 0.166 3 PF00135 Carboxylesterase 0.152 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.15 3 PF01593 Flavin containing amine oxidoreductase 0.137 2 PF00854 POT family 0.127 3 PF00128 Alpha amylase, catalytic domain 0.122 2 PF00305 Lipoxygenase 0.117 18 PF00017 SH2 domain 0.113 11 PF00018 SH3 domain 0.111 2 PF00273 Serum albumin family 0.105 2 PF08919 F-actin binding 0.098 4 PF07885 Ion channel 0.089 3 PF10565 N-methyl D-aspartate receptor 2B3 C-terminus 0.089 1 PF00976 Corticotropin ACTH domain 0.089 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.089 1 PF08035 Opioids neuropeptide 0.089 9 PF00497 Bacterial extracellular solute-binding proteins, family 3 0.084 1 PF02180 Bcl-2 homology region 4 0.084 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.083 2 PF00645 Poly(ADP-ribose), polymerase and DNA-Ligase Zn-finger region 0.082 28 PF00106 short chain dehydrogenase 0.082 4 PF01477 PLAT/LH2 domain 0.081 1 PF03530 Calcium-activated SK potassium channel 0.081 1 PF02888 Calmodulin binding domain 0.079 1 PF12497 Estrogen receptor beta 0.078 1 PF12179 I-kappa-kinase-beta NEMO binding domain 0.074 1 PF05406 WGR domain 0.074 1 PF02877 Poly(ADP-ribose), polymerase, regulatory domain 0.074 1 PF00533 BRCA1 C Terminus (BRCT), domain 0.074 1 PF00644 Poly(ADP-ribose), polymerase catalytic domain 0.074 1 PF08063 PADR1 (NUC008), domain 0.071 4 PF00042 Globin 0.071 2 PF00989 PAS fold 0.07 3 PF00027 Cyclic nucleotide-binding domain 0.07 1 PF08534 Redoxin 0.067 1 PF03073 TspO/MBR family 0.063 4 PF01467 Cytidylyltransferase 0.063 6 PF00858 Amiloride-sensitive sodium channel 0.062 2 PF01068 ATP dependent DNA ligase domain 0.062 2 PF04679 ATP dependent DNA ligase C terminal region 0.062 9 PF00107 Zinc-binding dehydrogenase 0.059 3 PF01055 Glycosyl hydrolases family 31 0.059 3 PF00088 Trefoil (P-type), domain 0.058 2 PF02254 TrkA-N domain 0.058 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.057 1 PF01596 O-methyltransferase 0.057 3 PF08403 Amino acid permease N-terminal 0.052 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.051 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.05 1 PF00348 Polyprenyl synthetase 0.049 1 PF05652 Scavenger mRNA decapping enzyme (DcpS), N-terminal 0.048 2 PF00903 Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily 0.048 1 PF01731 Arylesterase 0.048 2 PF01180 Dihydroorotate dehydrogenase 0.047 2 PF02865 STAT protein, protein interaction domain 0.047 2 PF01017 STAT protein, all-alpha domain 0.047 3 PF00102 Protein-tyrosine phosphatase 0.047 1 PF00536 SAM domain (Sterile alpha motif), 0.047 2 PF02864 STAT protein, DNA binding domain 0.047 1 PF01404 Ephrin receptor ligand binding domain 0.046 6 PF08763 Voltage gated calcium channel IQ domain 0.041 6 PF00850 Histone deacetylase domain 0.041 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.04 2 PF01061 ABC-2 type transporter 0.04 1 PF00670 S-adenosyl-L-homocysteine hydrolase, NAD binding domain 0.04 1 PF05221 S-adenosyl-L-homocysteine hydrolase 0.04 1 PF01652 Eukaryotic initiation factor 4E 0.04 3 PF01590 GAF domain 0.039 1 PF02460 Patched family 0.037 1 PF00109 Beta-ketoacyl synthase, N-terminal domain 0.037 2 PF01770 Reduced folate carrier 0.037 1 PF00698 Acyl transferase domain 0.037 18 PF00060 Ligand-gated ion channel 0.037 1 PF08983 Domain of unknown function (DUF1856), 0.037 1 PF08659 KR domain 0.037 1 PF02801 Beta-ketoacyl synthase, C-terminal domain 0.037 1 PF00975 Thioesterase domain 0.036 7 PF00045 Hemopexin 0.036 1 PF00243 Nerve growth factor family 0.036 7 PF01471 Putative peptidoglycan binding domain 0.035 1 PF07966 A1 Propeptide 0.035 2 PF00026 Eukaryotic aspartyl protease 0.035 1 PF05649 Peptidase family M13 0.035 1 PF01431 Peptidase family M13 0.034 4 PF00351 Biopterin-dependent aromatic amino acid hydroxylase 0.033 3 PF01462 Leucine rich repeat N-terminal domain 0.033 2 PF00191 Annexin 0.031 2 PF01582 TIR domain 0.031 1 PF00821 Phosphoenolpyruvate carboxykinase 0.031 8 PF00413 Matrixin 0.03 13 PF00003 7 transmembrane sweet-taste receptor of 3 GCPR 0.03 3 PF01842 ACT domain 0.03 1 PF02038 ATP1G1/PLM/MAT8 family 0.03 31 PF01094 Receptor family ligand binding region 0.029 2 PF02544 3-oxo-5-alpha-steroid 4-dehydrogenase 0.029 1 PF01244 Membrane dipeptidase (Peptidase family M19), 0.028 5 PF00625 Guanylate kinase 0.028 1 PF00245 Alkaline phosphatase # high scoring drugs 8.521 3 6333901 gold(1+); 3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-thiolate; triethylphosphonium 8.418 2 5936 2-[fluoro(isopropoxy)phosphoryl]oxypropane 7.17 8 3062316 N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide 6.879 1 6098 (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 6.068 1 9434 9H-fluoren-9-yl-[6-[9H-fluoren-9-yl(dimethyl)ammonio]hexyl]-dimethyl-ammonium dibromide 5.733 1 6915944 (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5.668 1 5282241 (6R,7R)-7-[[(Z)-2-(2-aminothiazol-4-yl)-5-hydroxy-5-oxo-pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate 5.62 2 6024 (6R,7R)-3-(acetoxymethyl)-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5.482 1 449167 (2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol 5.482 1 4369393 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 5.411 2 2610 7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5.347 0 60654 asetron 5.225 1 6323421 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-1-ium-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 4.585 3 4037 2-(2,6-dichloro-3-methyl-anilino)benzoic acid 4.584 1 19003 (2S,5R,6R)-6-[(1-aminocyclohexanecarbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4.509 2 5360373 3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl]amino]propyl-dimethyl-sulfonium 4.461 1 657038 3-(4-chlorophenyl)quinoxaline-5-carboxamide 4.239 1 4369394 (2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol 4.223 1 5281081 (E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-diethyl-prop-2-enamide 4.214 6 441074 (S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol 4.214 3 8549 (R)-(6-methoxy-4-quinolyl)-[(2S,5R)-5-vinylquinuclidin-2-yl]methanol 4.156 2 656583 lostane 4.151 1 5288332 (2S)-N-[(1R)-2-[[(1S)-1-carbamoyl-5-guanidino-pentyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-1-[(2R)-3-cyclohexyl-2-[[4-(guanidinomethyl)cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide 4.134 2 36314 litaxel 4.052 2 148124 etaxel 4.028 1 447961 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]thiazol-2-amine 4.017 1 193133 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(1S,2R,3S,4R)-2,3,4,5-tetrahydroxy-1-(hydroxymethyl)pentyl]benzamide 4.003 3 656510 (7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 3.99 3 150311 (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-(4-hydroxyphenyl)azetidin-2-one 3.977 1 5735 [6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 3.977 1 969472 [(7S)-6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 3.942 1 444499 7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 3.808 1 4032 N,2,3,3-tetramethylnorbornan-2-amine 3.74 5 3108 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(1-piperidyl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol 3.733 1 14584 N-ethyl-3-phenyl-norbornan-2-amine 3.702 5 6307 7-chloro-2-ethyl-4-oxo-2,3-dihydro-1H-quinazoline-6-sulfonamide 3.691 2 5281040 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid 3.648 1 444498 2-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 3.647 3 2783 1-(4-amino-3,5-dichloro-phenyl)-2-(tert-butylamino)ethanol 3.641 1 3739 3-[[6-(3-carboxy-2,4,6-triiodo-anilino)-6-oxo-hexanoyl]amino]-2,4,6-triiodo-benzoic acid 3.638 1 1829 5-iodo-2-(oxaloamino)benzoic acid 3.601 2 4170 7-chloro-2-methyl-3-(o-tolyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide 3.455 1 1667 5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methyl-indole-4,7-dione 3.432 1 9574101 ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxo-ethyl]amino]acetate 3.407 1 1521 2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid 3.381 2 5210 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethyl-butan-1-amine 3.334 1 16131215 relix 3.301 1 447450 3-[[4-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]cyclohexyl]carbamoyl]pyrazine-2-carboxylic acid 3.298 1 445459 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenyl-propanoyl]azetidine-3-carboxylic acid 3.263 1 2165 4-[(7-chloro-4-quinolyl)amino]-2-(diethylaminomethyl)phenol 3.228 1 449165 (2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol 3.228 4 441184 (2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol 3.21 4 2719 N4-(7-chloro-4-quinolyl)-N1,N1-diethyl-pentane-1,4-diamine 3.188 1 448117 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[hydroxy-(N-hydroxy-4-iodo-anilino)methyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 3.143 1 446752 5-methyl-6-[(5-quinolylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 3.116 1 43592 (6R,7R)-7-[(2-hydroxy-2-phenyl-acetyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 3.083 1 443932 3-[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 3.067 1 5288238 3-(4-fluorophenyl)-1-hydroxy-2-(4-pyridyl)pyrrolo[3,2-b]pyridine 3.049 1 71306 7-(4-aminobutyl)-N-[2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-16-[(2-amino-3-phenyl-propanoyl)amino]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-4-isopropyl-3,6,9,12,15-pentaoxo-18,19-dithia-2,5,8,11,14-pentazacycloicosane-1-carboxamide 3.042 8 3955 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-N,N-dimethyl-2,2-diphenyl-butanamide 3.023 1 448025 [[4-[(E,2R)-2-(1,3-benzothiazol-2-yl)-2-(benzotriazol-1-yl)-5-phenyl-pent-4-enyl]phenyl]-difluoro-methyl]phosphonic acid 2.988 1 123648 2-nitro-5-sulfanyl-benzoic acid 2.988 1 60464 5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid 2.986 1 4630909 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one 2.948 1 104741 (7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol 2.947 5 2910 3-(6-bicyclo[2.2.1]hept-2-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 2.933 2 6729 1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)-phenyl-methyl]piperazine 2.929 1 5282134 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,1R)-4-cyclopropyl-4-hydroxy-1-methyl-but-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol 2.929 0 148211 onosetron 2.919 1 2717 2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one 2.915 1 446609 (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol 2.908 1 60817 2-amino-7-(3-pyridylmethyl)-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 2.863 1 4369496 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide 2.856 1 1046 pyrazine-2-carboxamide 2.848 1 3922 6-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)cyclopropyl]pyridine-3-carboxylic acid 2.848 1 5487 6-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-7-amine 2.842 1 5280454 (Z)-7-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid 2.842 5 2343 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 2.841 1 5462340 (2R)-2-benzyl-3-tert-butylsulfonyl-N-[(1S)-2-[[(1R,2S,3R)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxy-propyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]propanamide 2.838 6 60787 (2S)-N-[(1S,2R)-1-benzyl-3-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide 2.818 1 3397 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide 2.799 2 2764 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 2.797 3 2802 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one 2.79 5 5291 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide 2.742 1 2732 2-chloro-5-(1-hydroxy-3-oxo-isoindolin-1-yl)benzenesulfonamide 2.741 1 21501 5-nitro-1H-indazole 2.693 1 44185 (6R,7R)-7-[[2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 2.683 2 216457 [(3R)-quinuclidin-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate; succinic acid 2.675 2 5361323 4-[[(E)-(4-chlorophenyl)-(3-fluoro-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]amino]butanamide 2.673 2 2564 2-[(4-chlorophenyl)-(2-pyridyl)methoxy]-N,N-dimethyl-ethanamine 2.627 2 3440 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid 2.564 1 444763 6-(oxaloamino)-1H-indole-5-carboxylic acid 2.55 1 4870 6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 2.544 3 1130 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol 2.543 1 444766 2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid 2.533 1 298 2,2-dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide 2.529 2 3899 5-methyl-N-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxamide 2.526 1 2725 3-(4-chlorophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine 2.497 1 27350 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetoxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate dibromide 2.491 14 3562 2-bromo-2-chloro-1,1,1-trifluoro-ethane # high scoring proteins 16.271 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 10.092 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 9.815 17 ACES_HUMAN Acetylcholinesterase (AChE) (EC 3.1.1.7) 9.815 14 CHLE_HUMAN Cholinesterase (EC 3.1.1.8) (Acylcholine acylhydrolase) (Choline esterase II) (Butyrylcholine esterase) (Pseudocholinesterase) 8.289 3 FAS_HUMAN Fatty acid synthase (EC 2.3.1.85) [Includes: [Acyl-carrier-protein] S-acetyltransferase (EC 2.3.1.38), [Acyl-carrier-protein] S-malonyltransferase (EC 2.3.1.39), 3-oxoacyl-[acyl-carrier-protein] synthase (EC 2.3.1.41), 3-oxoacyl-[acyl-carrier-protein] reductase (EC 1.1.1.100), 3-hydroxypalmitoyl-[acyl-carrier-protein] dehydratase (EC 4.2.1.61), Enoyl-[acyl-carrier-protein] reductase (EC 1.3.1.10), Oleoyl-[acyl-carrier-protein] hydrolase (EC 3.1.2.14)] 7.933 3 KCNN4_HUMAN Intermediate conductance calcium-activated potassium channel protein 4 (SKCa 4) (SKCa4) (SK4) (KCa3.1) (KCa4) (IKCa1) (IK1) (Putative Gardos channel) 6.892 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 6.82 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 6.82 5 AMYS_HUMAN nil 6.311 5 BCL2_HUMAN Apoptosis regulator Bcl-2 5.522 1 DNL3_HUMAN nil 5.123 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 5.123 2 ABL2_HUMAN Tyrosine-protein kinase ABL2 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 2) (Abelson-related gene protein) (Tyrosine-protein kinase ARG) 4.979 5 MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (EC 2.4.2.28) (5'-methylthioadenosine phosphorylase) (MTA phosphorylase) (MTAPase) 4.979 12 PNPH_HUMAN Purine nucleoside phosphorylase (PNP) (EC 2.4.2.1) (Inosine phosphorylase) 4.8 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 4.8 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 4.773 1 STA5B_HUMAN Signal transducer and activator of transcription 5B 4.773 1 STAT1_HUMAN Signal transducer and activator of transcription 1-alpha/beta (Transcription factor ISGF-3 components p91/p84) 3.696 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 3.626 3 S15A1_HUMAN Solute carrier family 15 member 1 (Peptide transporter 1) (Oligopeptide transporter, small intestine isoform) (Intestinal H(+)/peptide cotransporter) 3.626 1 S15A2_HUMAN Solute carrier family 15 member 2 (Peptide transporter 2) (Oligopeptide transporter, kidney isoform) (Kidney H(+)/peptide cotransporter) 3.621 2 EPHA2_HUMAN Ephrin type-A receptor 2 (EC 2.7.10.1) (Tyrosine-protein kinase receptor ECK) (Epithelial cell kinase) 3.595 3 EST1_HUMAN Liver carboxylesterase 1 (EC 3.1.1.1) (Acyl-coenzyme A:cholesterol acyltransferase) (ACAT) (Monocyte/macrophage serine esterase) (HMSE) (Serine esterase 1) (Brain carboxylesterase hBr1) (Triacylglycerol hydrolase) (TGH) (Egasyn) (Retinyl ester hydrolase) (REH) (Cocaine carboxylesterase) 3.565 4 NMDE3_HUMAN Glutamate [NMDA] receptor subunit epsilon-3 (N-methyl D-aspartate receptor subtype 2C) (NMDAR2C) (NR2C) 3.565 6 NMDE2_HUMAN Glutamate [NMDA] receptor subunit epsilon-2 (N-methyl D-aspartate receptor subtype 2B) (NMDAR2B) (NR2B) (N-methyl-D-aspartate receptor subunit 3) (hNR3) (NR3) 3.565 6 NMDE1_HUMAN Glutamate [NMDA] receptor subunit epsilon-1 (N-methyl D-aspartate receptor subtype 2A) (NMDAR2A) (NR2A) (hNR2A) 3.282 1 DNL1_HUMAN nil 3.252 1 SMOX_HUMAN Spermine oxidase (EC 1.5.3.16) (Polyamine oxidase 1) (PAO-1) (PAOh1) 3.252 6 AOFA_HUMAN Amine oxidase [flavin-containing] A (EC 1.4.3.4) (Monoamine oxidase type A) (MAO-A) 3.252 16 AOFB_HUMAN Amine oxidase [flavin-containing] B (EC 1.4.3.4) (Monoamine oxidase type B) (MAO-B) 3.233 1 KCNH6_HUMAN Potassium voltage-gated channel subfamily H member 6 (Voltage-gated potassium channel subunit Kv11.2) (Ether-a-go-go-related gene potassium channel 2) (Ether-a-go-go-related protein 2) (Eag-related protein 2) (ERG-2) (hERG-2) (hERG2) 3.233 15 KCNH2_HUMAN Potassium voltage-gated channel subfamily H member 2 (Voltage-gated potassium channel subunit Kv11.1) (Ether-a-go-go-related gene potassium channel 1) (Ether-a-go-go-related protein 1) (Eag-related protein 1) (ERG-1) (hERG-1) (hERG1) (H-ERG) (Eag homolog) 3.03 3 SAHH_HUMAN Adenosylhomocysteinase (AdoHcyase) (EC 3.3.1.1) (S-adenosyl-L-homocysteine hydrolase) 2.926 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 2.925 59 ALBU_HUMAN Serum albumin 2.914 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 2.914 1 Q5SQR9_HUMAN nil 2.806 2 IKKB_HUMAN Inhibitor of nuclear factor kappa-B kinase subunit beta (I-kappa-B-kinase beta) (IkBKB) (IKK-beta) (IKK-B) (EC 2.7.11.10) (I-kappa-B kinase 2) (IKK2) (Nuclear factor NF-kappa-B inhibitor kinase beta) (NFKBIKB) 2.731 1 SLC31_HUMAN Neutral and basic amino acid transport protein rBAT (NBAT) (B(0,+)-type amino acid transport protein) (D2h) 2.628 3 PRDX5_HUMAN Peroxiredoxin-5, mitochondrial (EC 1.11.1.15) (Peroxiredoxin V) (Prx-V) (Peroxisomal antioxidant enzyme) (PLP) (Thioredoxin reductase) (Thioredoxin peroxidase PMP20) (Antioxidant enzyme B166) (AOEB166) (TPx type VI) (Liver tissue 2D-page spot 71B) (Alu corepressor 1) 2.624 6 NEP_HUMAN Neprilysin (EC 3.4.24.11) (Neutral endopeptidase 24.11) (Neutral endopeptidase) (NEP) (Enkephalinase) (Atriopeptidase) (Common acute lymphocytic leukemia antigen) (CALLA) (CD antigen CD10) 2.546 1 LYAG_HUMAN Lysosomal alpha-glucosidase (EC 3.2.1.20) (Acid maltase) (Aglucosidase alfa) [Cleaved into: 76 kDa lysosomal alpha-glucosidase, 70 kDa lysosomal alpha-glucosidase] 2.546 3 MGA_HUMAN Maltase-glucoamylase, intestinal [Includes: Maltase (EC 3.2.1.20) (Alpha-glucosidase), Glucoamylase (EC 3.2.1.3) (Glucan 1,4-alpha-glucosidase)] 2.546 1 SUIS_HUMAN Sucrase-isomaltase, intestinal [Cleaved into: Sucrase (EC 3.2.1.48), Isomaltase (EC 3.2.1.10)] 2.516 19 BZRP_HUMAN nil 2.309 1 FYN_HUMAN Tyrosine-protein kinase Fyn (EC 2.7.10.2) (Proto-oncogene c-Fyn) (p59-Fyn) (Proto-oncogene Syn) (SLK) 2.309 7 LCK_HUMAN Tyrosine-protein kinase Lck (EC 2.7.10.2) (Proto-oncogene Lck) (Lymphocyte cell-specific protein-tyrosine kinase) (p56-LCK) (LSK) (T cell-specific protein-tyrosine kinase) 2.309 3 HCK_HUMAN Tyrosine-protein kinase HCK (EC 2.7.10.2) (Hemopoietic cell kinase) (p59-HCK/p60-HCK) 2.309 6 SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (EC 2.7.10.2) (Proto-oncogene c-Src) (pp60c-src) (p60-Src) 2.309 1 CSK_HUMAN Tyrosine-protein kinase CSK (EC 2.7.10.2) (C-Src kinase) (Protein-tyrosine kinase CYL) 2.309 1 YES_HUMAN Proto-oncogene tyrosine-protein kinase Yes (EC 2.7.10.2) (Proto-oncogene c-Yes) (p61-Yes) 2.304 1 MMP16_HUMAN Matrix metalloproteinase-16 (MMP-16) (EC 3.4.24.-) (Membrane-type matrix metalloproteinase 3) (MT-MMP 3) (MTMMP3) (Membrane-type-3 matrix metalloproteinase) (MT3-MMP) (MT3MMP) (MMP-X2) 2.267 1 ITK_HUMAN Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) (T-cell-specific kinase) (Tyrosine-protein kinase Lyk) (Kinase EMT) 2.267 1 BTK_HUMAN Tyrosine-protein kinase BTK (EC 2.7.10.2) (Bruton tyrosine kinase) (Agammaglobulinaemia tyrosine kinase) (ATK) (B-cell progenitor kinase) (BPK) 2.228 1 P85A_HUMAN Phosphatidylinositol 3-kinase regulatory subunit alpha (PtdIns-3-kinase regulatory subunit alpha) (PI3-kinase regulatory subunit alpha) (PI3K regulatory subunit alpha) (Phosphatidylinositol 3-kinase 85 kDa regulatory subunit alpha) (PtdIns-3-kinase regulatory subunit p85-alpha) (PI3-kinase subunit p85-alpha) 2.222 3 RENI_HUMAN Renin (EC 3.4.23.15) (Angiotensinogenase) 2.167 1 KCNH7_HUMAN Potassium voltage-gated channel subfamily H member 7 (Voltage-gated potassium channel subunit Kv11.3) (Ether-a-go-go-related gene potassium channel 3) (Ether-a-go-go-related protein 3) (Eag-related protein 3) (ERG-3) (hERG-3) 2.155 4 NMDZ1_HUMAN Glutamate [NMDA] receptor subunit zeta-1 (N-methyl-D-aspartate receptor subunit NR1) (NMD-R1) 2.122 3 COMT_HUMAN Catechol O-methyltransferase (EC 2.1.1.6) 2.033 1 PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) (Protein-tyrosine phosphatase 2C) (PTP-2C) (Protein-tyrosine phosphatase 1D) (PTP-1D) (SH-PTP3) (SH-PTP2) (SHP-2) (Shp2) 1.982 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 1.952 2 DHB4_HUMAN Peroxisomal multifunctional enzyme type 2 (MFE-2) (D-bifunctional protein) (DBP) (17-beta-hydroxysteroid dehydrogenase 4) (17-beta-HSD 4) [Includes: 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35), 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholest-24-enoyl-CoA hydratase (EC 4.2.1.107)] 1.9 1 MAP2_HUMAN Microtubule-associated protein 2 (MAP-2) 1.868 6 FPPS_HUMAN Farnesyl pyrophosphate synthase (FPP synthase) (FPS) (Farnesyl diphosphate synthase) [Includes: Dimethylallyltranstransferase (EC 2.5.1.1), Geranyltranstransferase (EC 2.5.1.10)] 1.845 1 A2MG_HUMAN Alpha-2-macroglobulin (Alpha-2-M) (C3 and PZP-like alpha-2-macroglobulin domain-containing protein 5) 1.835 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 1.822 4 DCPS_HUMAN Scavenger mRNA-decapping enzyme DcpS (EC 3.-.-.-) (DCS-1) (Hint-related 7meGMP-directed hydrolase) (Histidine triad protein member 5) (HINT-5) 1.818 2 KCNK1_HUMAN Potassium channel subfamily K member 1 (Inward rectifying potassium channel protein TWIK-1) (Potassium channel KCNO1) 1.818 2 KCNK6_HUMAN Potassium channel subfamily K member 6 (Inward rectifying potassium channel protein TWIK-2) (TWIK-originated similarity sequence) 1.818 1 KCNK2_HUMAN Potassium channel subfamily K member 2 (Outward rectifying potassium channel protein TREK-1) (TREK-1 K(+) channel subunit) (Two pore potassium channel TPKC1) (Two pore domain potassium channel TREK-1) 1.796 2 PON1_HUMAN Serum paraoxonase/arylesterase 1 (PON 1) (EC 3.1.1.2) (EC 3.1.8.1) (Serum aryldialkylphosphatase 1) (Aromatic esterase 1) (A-esterase 1) (K-45) 1.792 1 XDH_HUMAN Xanthine dehydrogenase/oxidase [Includes: Xanthine dehydrogenase (XD) (EC 1.17.1.4), Xanthine oxidase (XO) (EC 1.17.3.2) (Xanthine oxidoreductase)] 1.758 1 BCAR1_HUMAN Breast cancer anti-estrogen resistance protein 1 (CRK-associated substrate) (p130cas) (Cas scaffolding protein family member 1) 1.62 1 GRID2_HUMAN Glutamate receptor delta-2 subunit (GluR delta-2 subunit) 1.62 1 GRID1_HUMAN Glutamate receptor delta-1 subunit (GluR delta-1 subunit) 1.62 4 NMDE4_HUMAN Glutamate [NMDA] receptor subunit epsilon-4 (N-methyl D-aspartate receptor subtype 2D) (NMDAR2D) (NR2D) (EB11) 1.582 1 FCERG_HUMAN High affinity immunoglobulin epsilon receptor subunit gamma (IgE Fc receptor subunit gamma) (FceRI gamma) (Fc-epsilon RI-gamma) 1.571 1 CYB_HUMAN Cytochrome b (Ubiquinol-cytochrome-c reductase complex cytochrome b subunit) (Cytochrome b-c1 complex subunit 3) (Complex III subunit 3) (Complex III subunit III) 1.562 2 ABP1_HUMAN Amiloride-sensitive amine oxidase [copper-containing] (Diamine oxidase) (DAO) (EC 1.4.3.22) (Amiloride-binding protein) (ABP) (Histaminase) (Kidney amine oxidase) (KAO) 1.562 3 AOC3_HUMAN Membrane primary amine oxidase (EC 1.4.3.21) (Copper amine oxidase) (Semicarbazide-sensitive amine oxidase) (SSAO) (Vascular adhesion protein 1) (VAP-1) (HPAO) 1.529 8 CCG1_HUMAN Voltage-dependent calcium channel gamma-1 subunit (Dihydropyridine-sensitive L-type, skeletal muscle calcium channel subunit gamma) 1.505 6 MMP9_HUMAN Matrix metalloproteinase-9 (MMP-9) (EC 3.4.24.35) (92 kDa type IV collagenase) (92 kDa gelatinase) (Gelatinase B) (GELB) [Cleaved into: 67 kDa matrix metalloproteinase-9, 82 kDa matrix metalloproteinase-9] 1.505 3 MMP2_HUMAN 72 kDa type IV collagenase (EC 3.4.24.24) (72 kDa gelatinase) (Matrix metalloproteinase-2) (MMP-2) (Gelatinase A) (TBE-1) [Cleaved into: PEX] 1.494 1 NADC_HUMAN Nicotinate-nucleotide pyrophosphorylase [carboxylating] (EC 2.4.2.19) (Quinolinate phosphoribosyltransferase [decarboxylating]) (QAPRTase) (QPRTase) 1.469 2 IF4E_HUMAN Eukaryotic translation initiation factor 4E (eIF-4E) (eIF4E) (mRNA cap-binding protein) (eIF-4F 25 kDa subunit) 1.445 1 NPCL1_HUMAN Niemann-Pick C1-like protein 1 1.44 5 ADHX_HUMAN Alcohol dehydrogenase class-3 (EC 1.1.1.1) (Alcohol dehydrogenase class-III) (Alcohol dehydrogenase 5) (Alcohol dehydrogenase class chi chain) (S-(hydroxymethyl)glutathione dehydrogenase) (EC 1.1.1.284) (Glutathione-dependent formaldehyde dehydrogenase) (GSH-FDH) (FALDH) (FDH) (EC 1.1.1.-) 1.44 4 ADH7_HUMAN Alcohol dehydrogenase class 4 mu/sigma chain (EC 1.1.1.1) (Alcohol dehydrogenase class IV mu/sigma chain) (Retinol dehydrogenase) (Gastric alcohol dehydrogenase) 1.44 3 QOR_HUMAN Quinone oxidoreductase (EC 1.6.5.5) (NADPH:quinone reductase) (Zeta-crystallin) 1.44 1 ADH4_HUMAN Alcohol dehydrogenase 4 (EC 1.1.1.1) (Alcohol dehydrogenase class II pi chain) 1.44 4 ADH1G_HUMAN Alcohol dehydrogenase 1C (EC 1.1.1.1) (Alcohol dehydrogenase subunit gamma) 1.44 7 ADH1B_HUMAN Alcohol dehydrogenase 1B (EC 1.1.1.1) (Alcohol dehydrogenase subunit beta) 1.44 3 DHSO_HUMAN Sorbitol dehydrogenase (EC 1.1.1.14) (L-iditol 2-dehydrogenase) 1.44 5 ADH1A_HUMAN Alcohol dehydrogenase 1A (EC 1.1.1.1) (Alcohol dehydrogenase subunit alpha) 1.414 6 MMP8_HUMAN Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL) 1.414 6 MMP12_HUMAN Macrophage metalloelastase (MME) (EC 3.4.24.65) (Matrix metalloproteinase-12) (MMP-12) (Macrophage elastase) (ME) (hME) 1.414 14 MMP3_HUMAN Stromelysin-1 (SL-1) (EC 3.4.24.17) (Matrix metalloproteinase-3) (MMP-3) (Transin-1) 1.414 7 MMP13_HUMAN Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13) 1.411 17 NMD3A_HUMAN Glutamate [NMDA] receptor subunit 3A (N-methyl-D-aspartate receptor subtype 3A) (NMDAR3A) (NR3A) (NMDAR-L) #### component 44: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.176 3 SUB305 N-P 0.175 3 SUB52 >= 1 Al 0.169 96 SUB695 O=C-C-C-C-C=O 0.133 3 SUB411 P(~C)(~C) 0.107 197 SUB694 O=C-C-C-C-C-O 0.104 3 SUB37 >= 8 S 0.091 1 SUB313 O-Al 0.089 212 SUB686 O=C-C-C-C-N 0.089 9 SUB349 C(~C)(~H)(~P) 0.087 1 SUB324 P-H 0.087 1 SUB95 >= 1 Au 0.085 813 SUB21 >= 4 O 0.076 214 SUB200 >= 4 any ring size 6 0.074 234 SUB820 CC1C(O)CCCC1 0.073 164 SUB757 Cc1c(O)cccc1 0.072 130 SUB528 C:C:N-[#1] 0.072 132 SUB400 N(~H)(:C) 0.071 71 SUB207 >= 5 any ring size 6 0.069 119 SUB401 N(~H)(:C)(:C) 0.069 131 SUB625 O=C-C:C-N 0.069 44 SUB523 C-N-N-[#1] 0.068 10 SUB48 >= 2 I 0.067 7 SUB202 >= 4 saturated or aromatic nitrogen-containing ring size 6 0.067 50 SUB399 N(~H)(~N) 0.065 265 SUB696 O=C-C-C-C-C-N 0.063 14 SUB707 O=C-C-C-C-C(=O)-C 0.063 40 SUB395 N(~C)(~H)(~N) 0.061 2 SUB848 OC1CC(N)CC1 0.061 1 SUB330 C(~Br)(~H) 0.059 202 SUB194 >= 3 saturated or aromatic carbon-only ring size 6 0.059 17 SUB351 C(~C)(~I) 0.059 17 SUB299 C-I 0.057 1324 SUB366 C(~H)(~N) 0.056 1085 SUB657 C-C-N-C-C 0.055 6 SUB649 O=N-C:C-N 0.054 641 SUB567 O-C-C-N 0.054 70 SUB32 >= 2 P 0.053 56 SUB779 CC1CCC(S)CC1 0.053 3 SUB49 >= 4 I 0.053 113 SUB484 N-S-C:C 0.053 13 SUB843 CC1CC(N)CC1 0.052 54 SUB716 Cc1ccc(S)cc1 0.051 33 SUB293 C-P 0.051 151 SUB31 >= 1 P 0.051 1 SUB5 >= 1 Li 0.051 474 SUB672 O=C-C=C-C 0.051 117 SUB714 Cc1ccc(C)cc1 0.048 8 SUB864 CC1C(N)CCC1 0.048 75 SUB495 O=C-C:N 0.047 20 SUB47 >= 1 I 0.047 1307 SUB256 >= 1 aromatic ring 0.047 20 SUB414 S(~C)(~H) 0.046 403 SUB540 N=C-C-[#1] 0.046 1266 SUB346 C(~C)(~H)(~N) 0.046 152 SUB306 N-S 0.046 8 SUB723 Oc1ccc(Cl)cc1 0.046 357 SUB522 C:N-C-[#1] 0.046 5 SUB869 OC1C(N)CCC1 0.046 8 SUB786 OC1CCC(Cl)CC1 0.046 426 SUB692 O-C-C-C-C-C-N 0.045 37 SUB771 Nc1c(N)cccc1 0.045 37 SUB834 NC1C(N)CCCC1 0.045 359 SUB494 O=C-C:C 0.045 38 SUB476 S-C=N-C 0.044 235 SUB712 C-C(C)(C)-C-C 0.043 149 SUB426 P=O 0.043 149 SUB457 P(-O)(=O) 0.043 30 SUB474 S-C:N:C 0.043 150 SUB412 P(~O)(~O) 0.043 150 SUB315 O-P 0.042 21 SUB480 S-C-S-C 0.042 245 SUB22 >= 8 O 0.042 11 SUB208 >= 5 saturated or aromatic carbon-only ring size 6 0.042 688 SUB187 >= 2 saturated or aromatic carbon-only ring size 6 0.042 66 SUB534 S-C:C-N 0.042 353 SUB448 C(-H)(=N) 0.041 376 SUB691 O-C-C-C-C-C-O 0.041 1297 SUB356 C(~C)(:C) 0.041 14 SUB511 [#1]-N-N-[#1] 0.041 12 SUB828 OC1C(Cl)CCCC1 0.041 3 SUB33 >= 4 P 0.041 42 SUB201 >= 4 saturated or aromatic carbon-only ring size 6 0.04 222 SUB384 C(~S)(:C) 0.04 2 SUB51 >= 1 Mg 0.04 122 SUB408 O(~C)(~P) 0.039 20 SUB195 >= 3 saturated or aromatic nitrogen-containing ring size 6 0.039 242 SUB335 C(~C)(~C)(~C)(~C) 0.038 335 SUB374 C(~H)(:N) 0.037 206 SUB674 O=C-C=C-N 0.037 199 SUB533 S-C:C-[#1] 0.037 14 SUB721 Oc1ccc(S)cc1 0.037 79 SUB489 N-C=N-[#1] 0.037 14 SUB784 OC1CCC(S)CC1 0.036 57 SUB337 C(~C)(~C)(~C)(~N) 0.036 320 SUB492 C-N:C-[#1] 0.035 544 SUB554 O=C-C=C 0.035 465 SUB242 >= 1 any ring size 9 0.035 142 SUB398 N(~C)(:C)(:C) 0.035 566 SUB193 >= 3 any ring size 6 0.033 419 SUB594 N-C-C-C-N # positive weight on protein domain 0.162 3 PF01593 Flavin containing amine oxidoreductase 0.134 3 PF01459 Eukaryotic porin 0.12 1 PF05649 Peptidase family M13 0.12 1 PF01431 Peptidase family M13 0.111 1 PF08534 Redoxin 0.107 3 PF01401 Angiotensin-converting enzyme 0.102 3 PF08702 Fibrinogen alpha/beta chain family 0.102 3 PF00147 Fibrinogen beta and gamma chains, C-terminal globular domain 0.101 1 PF00348 Polyprenyl synthetase 0.09 2 PF00989 PAS fold 0.089 2 PF11825 Protein of unknown function (DUF3345), 0.087 13 PF00005 ABC transporter 0.077 3 PF01590 GAF domain 0.075 26 PF00105 Zinc finger, C4 type (two domains), 0.075 2 PF07884 Vitamin K epoxide reductase family 0.075 10 PF00664 ABC transporter transmembrane region 0.073 1 PF12179 I-kappa-kinase-beta NEMO binding domain 0.073 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.071 1 PF03770 Inositol polyphosphate kinase 0.069 3 PF00027 Cyclic nucleotide-binding domain 0.066 18 PF00017 SH2 domain 0.066 18 PF00060 Ligand-gated ion channel 0.066 9 PF00497 Bacterial extracellular solute-binding proteins, family 3 0.064 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.063 11 PF00018 SH3 domain 0.062 7 PF01007 Inward rectifier potassium channel 0.062 8 PF00927 Transglutaminase family, C-terminal ig like domain 0.062 8 PF00868 Transglutaminase family 0.062 8 PF01841 Transglutaminase-like superfamily 0.061 1 PF12160 Fibrinogen alpha C domain 0.06 1 PF03530 Calcium-activated SK potassium channel 0.06 1 PF02267 ADP-ribosyl cyclase 0.06 1 PF02888 Calmodulin binding domain 0.058 31 PF01094 Receptor family ligand binding region 0.057 3 PF10565 N-methyl D-aspartate receptor 2B3 C-terminus 0.057 2 PF00191 Annexin 0.055 4 PF01467 Cytidylyltransferase 0.055 1 PF05406 WGR domain 0.055 1 PF00644 Poly(ADP-ribose), polymerase catalytic domain 0.055 1 PF00533 BRCA1 C Terminus (BRCT), domain 0.055 1 PF02877 Poly(ADP-ribose), polymerase, regulatory domain 0.055 1 PF08063 PADR1 (NUC008), domain 0.054 1 PF01607 Chitin binding Peritrophin-A domain 0.054 3 PF00459 Inositol monophosphatase family 0.054 1 PF00704 Glycosyl hydrolases family 18 0.053 3 PF00586 AIR synthase related protein, N-terminal domain 0.053 3 PF02769 AIR synthase related protein, C-terminal domain 0.052 3 PF00310 Glutamine amidotransferases class-II 0.052 6 PF08763 Voltage gated calcium channel IQ domain 0.052 2 PF00405 Transferrin 0.05 2 PF02525 Flavodoxin-like fold 0.049 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.047 4 PF07885 Ion channel 0.046 1 PF00536 SAM domain (Sterile alpha motif), 0.046 1 PF01404 Ephrin receptor ligand binding domain 0.046 2 PF04960 Glutaminase 0.045 2 PF00273 Serum albumin family 0.045 1 PF00958 GMP synthase C terminal domain 0.043 3 PF00117 Glutamine amidotransferase class-I 0.042 8 PF00023 Ankyrin repeat 0.042 2 PF01071 Phosphoribosylglycinamide synthetase, ATP-grasp (A), domain 0.042 2 PF02843 Phosphoribosylglycinamide synthetase, C domain 0.042 2 PF02844 Phosphoribosylglycinamide synthetase, N domain 0.041 1 PF01808 AICARFT/IMPCHase bienzyme 0.041 2 PF00068 Phospholipase A2 0.04 1 PF10509 Galactokinase galactose-binding signature 0.04 6 PF00041 Fibronectin type III domain 0.04 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.04 2 PF02142 MGS-like domain 0.04 1 PF00288 GHMP kinases N terminal domain 0.04 1 PF08544 GHMP kinases C terminal 0.04 2 PF00349 Hexokinase 0.04 2 PF03727 Hexokinase 0.039 1 PF00733 Asparagine synthase 0.038 1 PF08491 Squalene epoxidase 0.037 9 PF00107 Zinc-binding dehydrogenase 0.037 4 PF00194 Eukaryotic-type carbonic anhydrase 0.036 3 PF00656 Caspase domain 0.036 43 PF00069 Protein kinase domain 0.035 4 PF00551 Formyl transferase 0.035 7 PF00375 Sodium:dicarboxylate symporter family 0.034 2 PF00120 Glutamine synthetase, catalytic domain 0.034 2 PF03951 Glutamine synthetase, beta-Grasp domain 0.034 1 PF02423 Ornithine cyclodeaminase/mu-crystallin family 0.033 2 PF01061 ABC-2 type transporter 0.033 3 PF04389 Peptidase family M28 0.033 1 PF00576 HIUase/Transthyretin family 0.033 4 PF00229 TNF(Tumour Necrosis Factor), family 0.032 1 PF00821 Phosphoenolpyruvate carboxykinase 0.032 1 PF02637 GatB domain 0.032 1 PF02934 GatB/GatE catalytic domain 0.032 1 PF00795 Carbon-nitrogen hydrolase 0.031 4 PF00757 Furin-like cysteine rich region 0.031 1 PF07722 Peptidase C26 0.031 4 PF01030 Receptor L domain 0.03 3 PF00156 Phosphoribosyl transferase domain 0.03 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.029 2 PF08473 Neuronal voltage-dependent calcium channel alpha 2acd 0.029 2 PF02743 Cache domain 0.029 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase # high scoring drugs 11.594 3 6333901 gold(1+); 3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-thiolate; triethylphosphonium 8.912 3 16683036 (2-aminoacetyl)oxyaluminum dihydrate 7.525 1 439265 (2S)-2-[[(2R)-2-[[hydroxy-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phosphoryl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid 7.098 2 55891 (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxy-propoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid 6.768 4 6398525 aluminum; [(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4S,5R)-3,4,5-trisulfooxy-2-(sulfooxymethyl)tetrahydrofuran-2-yl]oxy-tetrahydropyran-4-yl] hydrogen sulfate; icosahydrate 6.394 1 5478838 (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxy-phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid 5.569 3 5359268 aluminum 5.472 2 656932 [(1R)-2-[3-[methyl-[1-(naphthalene-2-carbonyl)-4-piperidyl]carbamoyl]-2-naphthyl]-1-(1-naphthyl)-2-oxo-ethyl]phosphonic acid 5.146 1 3690 N,2-bis(2-chloroethyl)-1-oxo-6-oxa-2-aza-1l^{5}-phosphacyclohexan-1-amine 4.966 1 446833 [(1R)-1-(1-naphthyl)-2-(2-naphthyl)-2-oxo-ethyl]phosphonic acid 4.685 13 33113 [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid 4.308 1 5326879 [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone 4.29 1 3711 3-[3-(2-amino-2-oxo-ethyl)-1-benzyl-2-methyl-indol-5-yl]oxypropylphosphonic acid 4.123 1 65552 2-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]acetic acid 4.093 3 2157 (2-butylbenzofuran-3-yl)-[4-(2-diethylaminoethyloxy)-3,5-diiodo-phenyl]methanone 4.088 1 657038 3-(4-chlorophenyl)quinoxaline-5-carboxamide 4.06 2 77022 4-iodo-1H-pyrazole 4.056 1 6102812 2-[5-[3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propoxy]indol-1-yl]acetic acid 4.024 6 5819 (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid 4.014 1 172469 1-amino-4-[4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid 3.957 1 1893 7-nitro-1H-indazole 3.809 2 3784 O3-isopropyl O5-methyl 4-(2,1,3-benzoxadiazol-7-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate 3.792 0 60654 asetron 3.764 1 657108 5-chloro-N-[2-[cyclopentyl(2-hydroxyethyl)amino]-2-oxo-ethyl]-1H-indole-2-carboxamide 3.673 1 3767 pyridine-4-carbohydrazide 3.651 3 14181 [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.602 7 60164 6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylic acid 3.481 1 5288108 (2R)-3-(1H-indol-3-yl)-2-[[4-(4-phenyl-1-piperidyl)phenyl]sulfonylamino]propanoic acid 3.461 1 3739 3-[[6-(3-carboxy-2,4,6-triiodo-anilino)-6-oxo-hexanoyl]amino]-2,4,6-triiodo-benzoic acid 3.44 1 5327104 (3Z)-3-(3-chloro-4-hydroxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyrazole-4-carboxamide 3.435 1 5287668 (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methyleneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 3.411 1 5496599 N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoyl-benzamide 3.411 5 28486 lithium(1+) 3.309 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 3.265 5 3341 6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol 3.265 2 3354 2-(1-piperidyl)ethyl 3-methyl-4-oxo-2-phenyl-chromene-8-carboxylate 3.232 0 148211 onosetron 3.199 1 5287673 (3aR,4R,5R,6R,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 3.171 10 3488 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-benzamide 3.152 1 445383 5-chloro-N-[2-[2-[2-[(5-chloro-1H-indole-2-carbonyl)amino]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide 3.15 1 50192 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetoxy-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate 3.149 2 3702 4-chloro-N-(2-methylindolin-1-yl)-3-sulfamoyl-benzamide 3.084 3 8549 (R)-(6-methoxy-4-quinolyl)-[(2S,5R)-5-vinylquinuclidin-2-yl]methanol 3.084 6 441074 (S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol 3.049 4 60843 (2R)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid 3.009 1 447336 [(R)-(benzylamino)-phenyl-methyl]phosphonic acid 2.97 1 110634 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one 2.965 1 8631 2-hydroxy-3,5-diiodo-benzoic acid 2.927 1 448572 2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide 2.889 1 104850 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-piperidyl)pyrazole-3-carboxamide 2.884 2 4168 4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxy-benzamide 2.879 2 3759 N'-benzyl-5-methyl-isoxazole-3-carbohydrazide 2.878 2 441290 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-(1-allylpyrrolidin-1-ium-1-yl)-3-hydroxy-10,13-dimethyl-2-morpholino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate 2.84 3 3675 phenethylhydrazine 2.825 4 4011 rotiline 2.825 1 5803 2-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]acetic acid 2.784 1 5717 cyclopentyl N-[3-[[2-methoxy-4-(o-tolylsulfonylcarbamoyl)phenyl]methyl]-1-methyl-indol-5-yl]carbamate 2.774 1 16131215 relix 2.774 5 50294 9-ethyl-4,6-dioxo-10-propyl-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid 2.768 3 653 2-hydroxy-3-[(2-hydroxy-4-oxo-chromen-3-yl)methyl]chromen-4-one 2.767 0 24485 diiodomercury 2.766 1 9257 1H-1,2,4-triazole 2.765 1 124992 (2S)-2-amino-5-[(2-phosphonoacetyl)amino]pentanoic acid 2.758 1 5289295 (1R)-N-methyl-N-prop-2-ynyl-indan-1-amine 2.755 1 444698 (3R)-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 2.741 1 444695 (4S)-5-amino-4-[[6-[difluoro(phosphono)methyl]naphthalene-2-carbonyl]amino]-5-oxo-pentanoic acid 2.736 1 446276 N-[(2R)-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide 2.736 1 446277 N-[(2S)-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide 2.726 6 5920 (2S)-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid 2.715 1 3922 6-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)cyclopropyl]pyridine-3-carboxylic acid 2.711 1 23897 3-ethyl-2-methyl-5-(morpholinomethyl)-1,5,6,7-tetrahydroindol-4-one 2.709 2 3715 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid 2.699 1 446313 4-[2,2-bis(diethoxyphosphoryl)vinyl]-2,6-ditert-butyl-phenol 2.693 1 5770 (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-(3,4,5-trimethoxybenzoyl)oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]b-carboline-1-carboxylic acid methyl ester 2.69 1 68740 (1-hydroxy-2-imidazol-1-yl-1-phosphono-ethyl)phosphonic acid 2.687 1 2581 2-(6-chloro-9H-carbazol-2-yl)propanoic acid 2.662 1 5245 [1-hydroxy-1-phosphono-2-(3-pyridyl)ethyl]phosphonic acid 2.66 2 3052776 (1R)-N-prop-2-ynylindan-1-amine 2.66 1 5289310 (1S)-N-prop-2-ynylindan-1-amine 2.656 2 6729 1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)-phenyl-methyl]piperazine 2.633 0 97032 2,6-dichloro-4-(3,5-dichloro-4-hydroxy-phenyl)phenol 2.62 1 3092847 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide 2.615 1 448024 [[4-[2-(benzotriazol-1-yl)-2-(3,4-difluorophenyl)-3-[4-[difluoro(phosphono)methyl]phenyl]propyl]phenyl]-difluoro-methyl]phosphonic acid 2.614 3 4828 1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol 2.614 1 14584 N-ethyl-3-phenyl-norbornan-2-amine 2.61 10 2585 1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol 2.61 1 21501 5-nitro-1H-indazole 2.609 1 193133 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(1S,2R,3S,4R)-2,3,4,5-tetrahydroxy-1-(hydroxymethyl)pentyl]benzamide 2.604 2 216457 [(3R)-quinuclidin-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate; succinic acid 2.594 1 445561 [4-[(2S)-2-acetamido-3-[[(9S)-2-carbamoyl-3-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]amino]-3-oxo-propyl]-2-phosphono-phenyl]phosphonic acid 2.571 3 2162 O3-ethyl O5-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate 2.548 1 5288606 7-iodo-1,2,3,4-tetrahydroisoquinoline 2.546 6 24083 magnesium sulfate 2.536 3 65513 2-(1H-imidazol-5-yl)ethanamine; phosphoric acid 2.524 1 1667 5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methyl-indole-4,7-dione 2.518 1 3478 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide 2.487 1 9434 9H-fluoren-9-yl-[6-[9H-fluoren-9-yl(dimethyl)ammonio]hexyl]-dimethyl-ammonium dibromide 2.484 1 4368 2-[(4-methoxyphenyl)sulfonyl-(3-pyridylmethyl)amino]-3-methyl-benzenecarbohydroxamic acid 2.47 3 6691 2-hydroxy-3-(3-oxo-1-phenyl-butyl)chromen-4-one 2.47 1 447632 2-hydroxy-3-[(1S)-3-oxo-1-phenyl-butyl]chromen-4-one # high scoring proteins 10.744 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 9.139 6 NEP_HUMAN Neprilysin (EC 3.4.24.11) (Neutral endopeptidase 24.11) (Neutral endopeptidase) (NEP) (Enkephalinase) (Atriopeptidase) (Common acute lymphocytic leukemia antigen) (CALLA) (CD antigen CD10) 6.791 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 6.37 1 O14659_HUMAN nil 6.37 3 PUR2_HUMAN Trifunctional purine biosynthetic protein adenosine-3 [Includes: Phosphoribosylamine--glycine ligase (EC 6.3.4.13) (Glycinamide ribonucleotide synthetase) (GARS) (Phosphoribosylglycinamide synthetase), Phosphoribosylformylglycinamidine cyclo-ligase (EC 6.3.3.1) (Phosphoribosyl-aminoimidazole synthetase) (AIR synthase) (AIRS), Phosphoribosylglycinamide formyltransferase (EC 2.1.2.2) (5'-phosphoribosylglycinamide transformylase) (GAR transformylase) (GART)] 5.451 3 KCNN4_HUMAN Intermediate conductance calcium-activated potassium channel protein 4 (SKCa 4) (SKCa4) (SK4) (KCa3.1) (KCa4) (IKCa1) (IK1) (Putative Gardos channel) 4.507 1 GALK1_HUMAN Galactokinase (EC 2.7.1.6) (Galactose kinase) 4.487 1 FIBB_HUMAN Fibrinogen beta chain [Cleaved into: Fibrinopeptide B] 4.487 1 FIBG_HUMAN Fibrinogen gamma chain 4.229 3 PRDX5_HUMAN Peroxiredoxin-5, mitochondrial (EC 1.11.1.15) (Peroxiredoxin V) (Prx-V) (Peroxisomal antioxidant enzyme) (PLP) (Thioredoxin reductase) (Thioredoxin peroxidase PMP20) (Antioxidant enzyme B166) (AOEB166) (TPx type VI) (Liver tissue 2D-page spot 71B) (Alu corepressor 1) 4.136 2 EPHA2_HUMAN Ephrin type-A receptor 2 (EC 2.7.10.1) (Tyrosine-protein kinase receptor ECK) (Epithelial cell kinase) 4.09 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) 3.83 6 FPPS_HUMAN Farnesyl pyrophosphate synthase (FPP synthase) (FPS) (Farnesyl diphosphate synthase) [Includes: Dimethylallyltranstransferase (EC 2.5.1.1), Geranyltranstransferase (EC 2.5.1.10)] 3.559 6 AOFA_HUMAN Amine oxidase [flavin-containing] A (EC 1.4.3.4) (Monoamine oxidase type A) (MAO-A) 3.559 1 SMOX_HUMAN Spermine oxidase (EC 1.5.3.16) (Polyamine oxidase 1) (PAO-1) (PAOh1) 3.559 16 AOFB_HUMAN Amine oxidase [flavin-containing] B (EC 1.4.3.4) (Monoamine oxidase type B) (MAO-B) 3.481 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 3.481 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 3.348 1 KCNH6_HUMAN Potassium voltage-gated channel subfamily H member 6 (Voltage-gated potassium channel subunit Kv11.2) (Ether-a-go-go-related gene potassium channel 2) (Ether-a-go-go-related protein 2) (Eag-related protein 2) (ERG-2) (hERG-2) (hERG2) 3.348 15 KCNH2_HUMAN Potassium voltage-gated channel subfamily H member 2 (Voltage-gated potassium channel subunit Kv11.1) (Ether-a-go-go-related gene potassium channel 1) (Ether-a-go-go-related protein 1) (Eag-related protein 1) (ERG-1) (hERG-1) (hERG1) (H-ERG) (Eag homolog) 3.086 6 NMDE1_HUMAN Glutamate [NMDA] receptor subunit epsilon-1 (N-methyl D-aspartate receptor subtype 2A) (NMDAR2A) (NR2A) (hNR2A) 3.086 6 NMDE2_HUMAN Glutamate [NMDA] receptor subunit epsilon-2 (N-methyl D-aspartate receptor subtype 2B) (NMDAR2B) (NR2B) (N-methyl-D-aspartate receptor subunit 3) (hNR3) (NR3) 3.086 4 NMDE3_HUMAN Glutamate [NMDA] receptor subunit epsilon-3 (N-methyl D-aspartate receptor subtype 2C) (NMDAR2C) (NR2C) 2.987 2 IKKB_HUMAN Inhibitor of nuclear factor kappa-B kinase subunit beta (I-kappa-B-kinase beta) (IkBKB) (IKK-beta) (IKK-B) (EC 2.7.11.10) (I-kappa-B kinase 2) (IKK2) (Nuclear factor NF-kappa-B inhibitor kinase beta) (NFKBIKB) 2.94 1 VDAC2_HUMAN Voltage-dependent anion-selective channel protein 2 (VDAC-2) (hVDAC2) (Outer mitochondrial membrane protein porin 2) 2.94 1 VDAC3_HUMAN Voltage-dependent anion-selective channel protein 3 (VDAC-3) (hVDAC3) (Outer mitochondrial membrane protein porin 3) 2.94 1 VDAC1_HUMAN Voltage-dependent anion-selective channel protein 1 (VDAC-1) (hVDAC1) (Outer mitochondrial membrane protein porin 1) (Plasmalemmal porin) (Porin 31HL) (Porin 31HM) 2.691 4 IP3KA_HUMAN Inositol-trisphosphate 3-kinase A (EC 2.7.1.127) (Inositol 1,4,5-trisphosphate 3-kinase A) (InsP 3-kinase A) (IP3 3-kinase A) (IP3K A) 2.64 4 GUAA_HUMAN GMP synthase [glutamine-hydrolyzing] (EC 6.3.5.2) (Glutamine amidotransferase) (GMP synthetase) 2.624 5 ASNS_HUMAN Asparagine synthetase [glutamine-hydrolyzing] (EC 6.3.5.4) (Glutamine-dependent asparagine synthetase) (Cell cycle control protein TS11) 2.601 3 PUR9_HUMAN Bifunctional purine biosynthesis protein PURH [Includes: Phosphoribosylaminoimidazolecarboxamide formyltransferase (EC 2.1.2.3) (5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase) (AICAR transformylase), IMP cyclohydrolase (EC 3.5.4.10) (Inosinicase) (IMP synthetase) (ATIC)] 2.53 1 XDH_HUMAN Xanthine dehydrogenase/oxidase [Includes: Xanthine dehydrogenase (XD) (EC 1.17.1.4), Xanthine oxidase (XO) (EC 1.17.3.2) (Xanthine oxidoreductase)] 2.512 2 SYEP_HUMAN Bifunctional aminoacyl-tRNA synthetase (Cell proliferation-inducing gene 32 protein) [Includes: Glutamyl-tRNA synthetase (EC 6.1.1.17) (Glutamate--tRNA ligase) (GluRS), Prolyl-tRNA synthetase (EC 6.1.1.15) (Proline--tRNA ligase)] 2.494 1 TGM3L_HUMAN Protein-glutamine gamma-glutamyltransferase 6 (EC 2.3.2.13) (Transglutaminase-6) (TGase-6) (Transglutaminase-3-like) (TGase-3-like) (Transglutaminase Y) (TGase Y) 2.494 3 F13A_HUMAN Coagulation factor XIII A chain (Coagulation factor XIIIa) (EC 2.3.2.13) (Protein-glutamine gamma-glutamyltransferase A chain) (Transglutaminase A chain) 2.494 5 TGM3_HUMAN Protein-glutamine gamma-glutamyltransferase E (EC 2.3.2.13) (Transglutaminase E) (TGase E) (TG(E)) (TGE) (Transglutaminase-3) (TGase-3) [Cleaved into: Protein-glutamine gamma-glutamyltransferase E 50 kDa non-catalytic chain, Protein-glutamine gamma-glutamyltransferase E 27 kDa catalytic chain] 2.494 1 TGM4_HUMAN Protein-glutamine gamma-glutamyltransferase 4 (EC 2.3.2.13) (Transglutaminase-4) (TGase-4) (Prostate transglutaminase) (Transglutaminase P) (TGase P) (TG(P)) (TGP) (Prostate-specific transglutaminase) (Fibrinoligase) 2.494 2 TGM2_HUMAN Protein-glutamine gamma-glutamyltransferase 2 (EC 2.3.2.13) (Tissue transglutaminase) (Transglutaminase C) (TGase C) (TG(C)) (TGC) (Transglutaminase-2) (TGase-2) (Transglutaminase H) (TGase H) 2.494 1 TGM1_HUMAN Protein-glutamine gamma-glutamyltransferase K (EC 2.3.2.13) (Transglutaminase K) (TGase K) (TG(K)) (TGK) (Transglutaminase-1) (TGase-1) (Epidermal TGase) 2.494 1 TGM7_HUMAN Protein-glutamine gamma-glutamyltransferase Z (Transglutaminase Z) (TGase Z) (TG(Z)) (TGZ) (EC 2.3.2.13) (Transglutaminase-7) (TGase-7) 2.494 1 TGM5_HUMAN Protein-glutamine gamma-glutamyltransferase 5 (EC 2.3.2.13) (Transglutaminase-5) (TGase-5) (Transglutaminase X) (TGase X) (TG(X)) (TGX) 2.446 2 GATB_HUMAN Probable glutamyl-tRNA(Gln) amidotransferase subunit B, mitochondrial (Glu-ADT subunit B) (EC 6.3.5.-) (Cytochrome oxidase assembly factor PET112 homolog) 2.394 1 CXA1_HUMAN Gap junction alpha-1 protein (Connexin-43) (Cx43) (Gap junction 43 kDa heart protein) 2.377 1 SYQ_HUMAN Glutaminyl-tRNA synthetase (EC 6.1.1.18) (Glutamine--tRNA ligase) (GlnRS) 2.351 1 ACE2_HUMAN Angiotensin-converting enzyme 2 (EC 3.4.17.-) (ACE-related carboxypeptidase) (Angiotensin-converting enzyme homolog) (ACEH) (Metalloprotease MPROT15) [Cleaved into: Processed angiotensin-converting enzyme 2] 2.351 9 ACET_HUMAN nil 2.351 16 ACE_HUMAN Angiotensin-converting enzyme (ACE) (EC 3.4.15.1) (EC 3.2.1.-) (Dipeptidyl carboxypeptidase I) (Kininase II) (CD antigen CD143) [Cleaved into: Angiotensin-converting enzyme, soluble form] 2.347 1 Q9NY47_HUMAN nil 2.347 6 CAC2D_HUMAN nil 2.32 2 PUR4_HUMAN Phosphoribosylformylglycinamidine synthase (FGAM synthase) (FGAMS) (EC 6.3.5.3) (Formylglycinamide ribotide amidotransferase) (FGARAT) (Formylglycinamide ribotide synthetase) 2.298 4 NMDZ1_HUMAN Glutamate [NMDA] receptor subunit zeta-1 (N-methyl-D-aspartate receptor subunit NR1) (NMD-R1) 2.272 5 BST1_HUMAN ADP-ribosyl cyclase 2 (EC 3.2.2.5) (Cyclic ADP-ribose hydrolase 2) (cADPr hydrolase 2) (Bone marrow stromal antigen 1) (BST-1) (CD antigen CD157) 2.235 3 AOC3_HUMAN Membrane primary amine oxidase (EC 1.4.3.21) (Copper amine oxidase) (Semicarbazide-sensitive amine oxidase) (SSAO) (Vascular adhesion protein 1) (VAP-1) (HPAO) 2.235 2 ABP1_HUMAN Amiloride-sensitive amine oxidase [copper-containing] (Diamine oxidase) (DAO) (EC 1.4.3.22) (Amiloride-binding protein) (ABP) (Histaminase) (Kidney amine oxidase) (KAO) 2.158 4 HXK1_HUMAN Hexokinase-1 (EC 2.7.1.1) (Hexokinase type I) (HK I) (Brain form hexokinase) 2.158 1 HXK4_HUMAN Glucokinase (EC 2.7.1.2) (Hexokinase type IV) (HK IV) (Hexokinase-4) (HK4) (Hexokinase-D) 2.15 1 ITK_HUMAN Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) (T-cell-specific kinase) (Tyrosine-protein kinase Lyk) (Kinase EMT) 2.15 1 BTK_HUMAN Tyrosine-protein kinase BTK (EC 2.7.10.2) (Bruton tyrosine kinase) (Agammaglobulinaemia tyrosine kinase) (ATK) (B-cell progenitor kinase) (BPK) 2.103 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 2.048 6 C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (C1-THF synthase) [Includes: Methylenetetrahydrofolate dehydrogenase (EC 1.5.1.5), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9), Formyltetrahydrofolate synthetase (EC 6.3.4.3)] 2.019 3 NFKB1_HUMAN Nuclear factor NF-kappa-B p105 subunit (Nuclear factor of kappa light polypeptide gene enhancer in B-cells 1) (DNA-binding factor KBF1) (EBP-1) [Cleaved into: Nuclear factor NF-kappa-B p50 subunit] 2.01 6 VKOR1_HUMAN Vitamin K epoxide reductase complex subunit 1 (EC 1.1.4.1) (Vitamin K1 2,3-epoxide reductase subunit 1) 2.01 2 VKORL_HUMAN Vitamin K epoxide reductase complex subunit 1-like protein 1 (VKORC1-like protein 1) 1.997 10 PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE) 1.997 2 PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) (Cyclic GMP-stimulated phosphodiesterase) (CGS-PDE) (cGSPDE) 1.997 1 PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17) (EC 3.1.4.35) 1.885 1 FOLH1_HUMAN Glutamate carboxypeptidase 2 (EC 3.4.17.21) (Glutamate carboxypeptidase II) (GCPII) (Membrane glutamate carboxypeptidase) (mGCP) (N-acetylated-alpha-linked acidic dipeptidase I) (NAALADase I) (Pteroylpoly-gamma-glutamate carboxypeptidase) (Folylpoly-gamma-glutamate carboxypeptidase) (FGCP) (Folate hydrolase 1) (Prostate-specific membrane antigen) (PSMA) (PSM) (Cell growth-inhibiting gene 27 protein) 1.831 1 GRID2_HUMAN Glutamate receptor delta-2 subunit (GluR delta-2 subunit) 1.831 1 GRID1_HUMAN Glutamate receptor delta-1 subunit (GluR delta-1 subunit) 1.831 4 NMDE4_HUMAN Glutamate [NMDA] receptor subunit epsilon-4 (N-methyl D-aspartate receptor subtype 2D) (NMDAR2D) (NR2D) (EB11) 1.82 1 TAP1_HUMAN Antigen peptide transporter 1 (APT1) (Peptide transporter TAP1) (ATP-binding cassette sub-family B member 2) (Peptide supply factor 1) (Peptide transporter PSF1) (PSF-1) (Peptide transporter involved in antigen processing 1) (Really interesting new gene 4 protein) 1.82 5 MRP2_HUMAN Canalicular multispecific organic anion transporter 1 (ATP-binding cassette sub-family C member 2) (Multidrug resistance-associated protein 2) (Canalicular multidrug resistance protein) 1.82 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 1.82 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 1.82 23 MDR1_HUMAN Multidrug resistance protein 1 (EC 3.6.3.44) (ATP-binding cassette sub-family B member 1) (P-glycoprotein 1) (CD antigen CD243) 1.82 2 CFTR_HUMAN Cystic fibrosis transmembrane conductance regulator (CFTR) (Channel conductance-controlling ATPase) (EC 3.6.3.49) (cAMP-dependent chloride channel) (ATP-binding cassette transporter sub-family C member 7) 1.82 1 MRP3_HUMAN Canalicular multispecific organic anion transporter 2 (ATP-binding cassette sub-family C member 3) (Multidrug resistance-associated protein 3) (Multi-specific organic anion transporter D) (MOAT-D) 1.82 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 1.82 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 1.82 1 MRP4_HUMAN Multidrug resistance-associated protein 4 (ATP-binding cassette sub-family C member 4) (MRP/cMOAT-related ABC transporter) (Multi-specific organic anion transporter B) (MOAT-B) 1.803 1 ABCG1_HUMAN ATP-binding cassette sub-family G member 1 (ATP-binding cassette transporter 8) (White protein homolog) 1.803 7 ABCG2_HUMAN ATP-binding cassette sub-family G member 2 (Placenta-specific ATP-binding cassette transporter) (Breast cancer resistance protein) (Mitoxantrone resistance-associated protein) (CDw338) (CD antigen CD338) 1.801 1 GLUD1_HUMAN nil 1.801 2 GLNA_HUMAN Glutamine synthetase (GS) (EC 6.3.1.2) (Glutamate--ammonia ligase) (Glutamate decarboxylase) (EC 4.1.1.15) 1.797 4 PUR1_HUMAN Amidophosphoribosyltransferase (ATase) (EC 2.4.2.14) (Glutamine phosphoribosylpyrophosphate amidotransferase) (GPAT) 1.788 1 INSR_HUMAN Insulin receptor (IR) (EC 2.7.10.1) (CD antigen CD220) [Cleaved into: Insulin receptor subunit alpha, Insulin receptor subunit beta] 1.788 3 IGF1R_HUMAN Insulin-like growth factor 1 receptor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD antigen CD221) [Cleaved into: Insulin-like growth factor 1 receptor alpha chain, Insulin-like growth factor 1 receptor beta chain] 1.788 2 GLSL_HUMAN Glutaminase liver isoform, mitochondrial (GLS) (EC 3.5.1.2) (L-glutamine amidohydrolase) (L-glutaminase) 1.788 2 GLSK_HUMAN Glutaminase kidney isoform, mitochondrial (GLS) (EC 3.5.1.2) (L-glutamine amidohydrolase) (K-glutaminase) 1.733 1 OPLA_HUMAN 5-oxoprolinase (EC 3.5.2.9) (5-oxo-L-prolinase) (5-OPase) (Pyroglutamase) 1.69 1 GFPT2_HUMAN Glucosamine--fructose-6-phosphate aminotransferase [isomerizing] 2 (EC 2.6.1.16) (Glutamine:fructose 6 phosphate amidotransferase 2) (GFAT 2) (GFAT2) (D-fructose-6-phosphate amidotransferase 2) (Hexosephosphate aminotransferase 2) 1.677 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 1.677 2 ABL2_HUMAN Tyrosine-protein kinase ABL2 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 2) (Abelson-related gene protein) (Tyrosine-protein kinase ARG) 1.616 3 FTCD_HUMAN Formimidoyltransferase-cyclodeaminase (Formiminotransferase-cyclodeaminase) (FTCD) (LCHC1) [Includes: Glutamate formimidoyltransferase (EC 2.1.2.5) (Glutamate formiminotransferase) (Glutamate formyltransferase), Formimidoyltetrahydrofolate cyclodeaminase (EC 4.3.1.4) (Formiminotetrahydrofolate cyclodeaminase)] 1.56 2 PK3CG_HUMAN Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (PtdIns-3-kinase subunit gamma) (PI3-kinase subunit gamma) (PI3K-gamma) (EC 2.7.1.153) (Phosphatidylinositol-4,5-bisphosphate 3-kinase 110 kDa catalytic subunit gamma) (PtdIns-3-kinase subunit p110-gamma) (p120-PI3K) 1.554 1 P3C2A_HUMAN Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha (PtdIns-3-kinase C2 subunit alpha) (PI3K-C2-alpha) (EC 2.7.1.154) (Phosphoinositide 3-kinase-C2-alpha) 1.536 1 ANXA3_HUMAN Annexin A3 (Annexin-3) (Annexin III) (Lipocortin III) (Placental anticoagulant protein III) (PAP-III) (35-alpha calcimedin) (Inositol 1,2-cyclic phosphate 2-phosphohydrolase) 1.536 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 1.525 2 PYR1_HUMAN CAD protein [Includes: Glutamine-dependent carbamoyl-phosphate synthase (EC 6.3.5.5), Aspartate carbamoyltransferase (EC 2.1.3.2), Dihydroorotase (EC 3.5.2.3)] 1.503 1 PYRG1_HUMAN CTP synthase 1 (EC 6.3.4.2) (UTP--ammonia ligase 1) (CTP synthetase 1) #### component 45: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.432 3 SUB52 >= 1 Al 0.291 3 SUB37 >= 8 S 0.251 1 SUB313 O-Al 0.113 27 SUB409 O(~H)(~S) 0.109 10 SUB36 >= 4 S 0.095 206 SUB674 O=C-C=C-N 0.087 2 SUB51 >= 1 Mg 0.08 8 SUB723 Oc1ccc(Cl)cc1 0.08 8 SUB786 OC1CCC(Cl)CC1 0.08 1 SUB5 >= 1 Li 0.069 1 SUB232 >= 1 unsaturated non-aromatic carbon-only ring size 8 0.068 15 SUB835 NC1C(Cl)CCCC1 0.068 192 SUB538 O=C-C-O 0.068 192 SUB463 O-C-C=O 0.068 15 SUB772 Nc1c(Cl)cccc1 0.067 1 SUB330 C(~Br)(~H) 0.066 78 SUB611 C-O-C-O-C 0.064 53 SUB722 Oc1ccc(N)cc1 0.064 110 SUB738 Cc1cc(N)ccc1 0.064 61 SUB785 OC1CCC(N)CC1 0.064 272 SUB799 CC1CC(O)CCC1 0.063 194 SUB736 Cc1cc(O)ccc1 0.06 29 SUB610 Cl-C-C-N-C 0.059 14 SUB511 [#1]-N-N-[#1] 0.057 245 SUB22 >= 8 O 0.056 290 SUB446 C(-H)(-N)(=C) 0.055 164 SUB701 O-C-C-C-C-C-O-C 0.055 1223 SUB421 C=O 0.055 1156 SUB444 C(-C)(=O) 0.055 1592 SUB12 >= 8 C 0.054 446 SUB568 O-C-C-O 0.054 36 SUB814 NC1CC(Cl)CCC1 0.054 36 SUB751 Nc1cc(Cl)ccc1 0.053 622 SUB503 N-C=C-[#1] 0.052 544 SUB554 O=C-C=C 0.051 203 SUB508 C-C-S-C 0.05 44 SUB783 OC1CCC(O)CC1 0.049 206 SUB413 S(~C)(~C) 0.048 21 SUB430 C(#N)(-C) 0.048 27 SUB519 O=C-N-N 0.048 20 SUB569 N#C-C-C 0.048 20 SUB195 >= 3 saturated or aromatic nitrogen-containing ring size 6 0.047 269 SUB581 O=C-C-C-N 0.047 418 SUB34 >= 1 S 0.046 190 SUB587 C-S-C-C-C 0.045 402 SUB700 O-C-C-C-C-C(C)-C 0.045 30 SUB449 C(-H)(=O) 0.044 79 SUB576 O-C-C:C-O 0.043 666 SUB529 [#1]-N-C-[#1] 0.043 25 SUB420 C#N 0.043 120 SUB825 OC1C(O)CCCC1 0.043 41 SUB560 O-C-N-[#1] 0.043 49 SUB23 >= 16 O 0.042 208 SUB369 C(~H)(~S) 0.042 1191 SUB3 >= 16 H 0.041 253 SUB433 C(-C)(-C)(=O) 0.041 1033 SUB697 C-C-C-C-C-C-C-C 0.041 84 SUB804 OC1CC(O)CCC1 0.041 90 SUB606 O=C-C-O-C 0.04 1275 SUB180 >= 1 saturated or aromatic carbon-only ring size 6 0.04 185 SUB350 C(~C)(~H)(~S) 0.04 747 SUB699 O-C-C-C-C-C-C-C 0.038 641 SUB567 O-C-C-N 0.038 181 SUB386 C(:C)(:C)(:C) 0.037 243 SUB759 Cc1c(N)cccc1 0.036 54 SUB718 Cc1ccc(Cl)cc1 0.036 157 SUB145 >= 1 saturated or aromatic carbon-only ring size 5 0.036 3 SUB650 O=N-C:C-O 0.036 765 SUB393 N(~C)(~C)(~H) 0.035 88 SUB841 CC1CC(O)CC1 0.035 346 SUB819 CC1C(C)CCCC1 0.035 6 SUB218 >= 1 unsaturated non-aromatic carbon-only ring size 7 0.035 1266 SUB346 C(~C)(~H)(~N) 0.035 99 SUB35 >= 2 S 0.035 88 SUB862 CC1C(O)CCC1 0.034 43 SUB217 >= 1 saturated or aromatic heteroatom-containing ring size 7 0.034 817 SUB450 C(-N)(=C) 0.034 1070 SUB394 N(~C)(~H) 0.034 87 SUB651 O=C-N-C=O 0.034 156 SUB504 Cl-C:C-[#1] 0.034 283 SUB259 >= 2 hetero-aromatic rings 0.033 39 SUB216 >= 1 saturated or aromatic nitrogen-containing ring size 7 0.033 575 SUB547 N-C:C-[#1] 0.033 830 SUB644 [#1]-C-C-N-[#1] 0.033 30 SUB720 Oc1ccc(O)cc1 0.033 59 SUB781 CC1CCC(Cl)CC1 0.033 150 SUB687 O=C-C-C-C-O 0.032 358 SUB637 C-N-C-N-C 0.032 59 SUB424 N=O 0.032 162 SUB363 C(~Cl)(:C) 0.032 147 SUB659 C-C-S-C-C 0.031 563 SUB646 O=C-N-C-C 0.031 157 SUB599 Cl-C:C:C-C 0.031 1024 SUB536 O=C-C-C 0.031 607 SUB453 C(-O)(=O) 0.031 159 SUB502 Cl-C:C-C 0.031 1 SUB82 >= 1 Sb 0.03 75 SUB495 O=C-C:N 0.03 1488 SUB352 C(~C)(~N) 0.03 106 SUB302 N-O # positive weight on protein domain 0.363 3 PF01459 Eukaryotic porin 0.322 3 PF00147 Fibrinogen beta and gamma chains, C-terminal globular domain 0.322 3 PF08702 Fibrinogen alpha/beta chain family 0.177 1 PF12160 Fibrinogen alpha C domain 0.13 2 PF00305 Lipoxygenase 0.129 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.124 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.124 2 PF02254 TrkA-N domain 0.103 4 PF01477 PLAT/LH2 domain 0.099 1 PF00557 Metallopeptidase family M24 0.095 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.095 2 PF00405 Transferrin 0.089 3 PF00459 Inositol monophosphatase family 0.082 5 PF00625 Guanylate kinase 0.072 1 PF02161 Progesterone receptor 0.072 6 PF08763 Voltage gated calcium channel IQ domain 0.072 1 PF02166 Androgen receptor 0.069 1 PF01596 O-methyltransferase 0.068 3 PF00167 Fibroblast growth factor 0.063 4 PF03098 Animal haem peroxidase 0.055 11 PF00018 SH3 domain 0.053 1 PF00514 Armadillo/beta-catenin-like repeat 0.053 13 PF00005 ABC transporter 0.05 2 PF08919 F-actin binding 0.048 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.048 18 PF00017 SH2 domain 0.044 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.044 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.044 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.043 3 PF00183 Hsp90 protein 0.043 10 PF00664 ABC transporter transmembrane region 0.042 1 PF03530 Calcium-activated SK potassium channel 0.042 1 PF02888 Calmodulin binding domain 0.041 1 PF00581 Rhodanese-like domain 0.041 1 PF06617 M-phase inducer phosphatase 0.04 1 PF03073 TspO/MBR family 0.039 7 PF02866 lactate/malate dehydrogenase, alpha/beta C-terminal domain 0.039 6 PF00168 C2 domain 0.039 2 PF01048 Phosphorylase superfamily 0.039 4 PF07885 Ion channel 0.039 7 PF00056 lactate/malate dehydrogenase, NAD binding domain 0.038 7 PF01007 Inward rectifier potassium channel 0.038 1 PF02870 6-O-methylguanine DNA methyltransferase, ribonuclease-like domain 0.038 1 PF01035 6-O-methylguanine DNA methyltransferase, DNA binding domain 0.037 9 PF00209 Sodium:neurotransmitter symporter family 0.037 2 PF02773 S-adenosylmethionine synthetase, C-terminal domain 0.037 1 PF00303 Thymidylate synthase 0.037 1 PF00340 Interleukin-1 / 18 0.037 1 PF02394 Interleukin-1 propeptide 0.037 2 PF02772 S-adenosylmethionine synthetase, central domain 0.037 2 PF00438 S-adenosylmethionine synthetase, N-terminal domain 0.035 1 PF02758 PAAD/DAPIN/Pyrin domain 0.035 1 PF01734 Patatin-like phospholipase 0.034 1 PF03002 Somatostatin/Cortistatin family 0.032 1 PF01369 Sec7 domain 0.031 2 PF00388 Phosphatidylinositol-specific phospholipase C, X domain 0.031 1 PF00186 Dihydrofolate reductase 0.031 3 PF01842 ACT domain 0.031 2 PF09279 Phosphoinositide-specific phospholipase C, efhand-like 0.031 2 PF00387 Phosphatidylinositol-specific phospholipase C, Y domain 0.03 2 PF01061 ABC-2 type transporter 0.03 4 PF00351 Biopterin-dependent aromatic amino acid hydroxylase 0.029 1 PF00999 Sodium/hydrogen exchanger family 0.029 3 PF00390 Malic enzyme, N-terminal domain 0.029 3 PF03949 Malic enzyme, NAD binding domain 0.029 3 PF00656 Caspase domain 0.029 1 PF02180 Bcl-2 homology region 4 0.029 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.029 3 PF01370 NAD dependent epimerase/dehydratase family 0.029 4 PF08246 Cathepsin propeptide inhibitor domain (I29), 0.029 1 PF01735 Lysophospholipase catalytic domain 0.028 11 PF07690 Major Facilitator Superfamily 0.028 1 PF00821 Phosphoenolpyruvate carboxykinase 0.027 2 PF04679 ATP dependent DNA ligase C terminal region 0.027 2 PF01068 ATP dependent DNA ligase domain 0.027 1 PF07966 A1 Propeptide 0.027 2 PF00854 POT family 0.027 1 PF10413 Amino terminal of the G-protein receptor rhodopsin 0.027 2 PF00622 SPRY domain 0.027 1 PF03662 Glycosyl hydrolase family 79, N-terminal domain 0.027 1 PF00631 GGL domain 0.027 1 PF01387 Synuclein 0.027 6 PF00858 Amiloride-sensitive sodium channel 0.027 5 PF00112 Papain family cysteine protease 0.026 4 PF00254 FKBP-type peptidyl-prolyl cis-trans isomerase 0.026 1 PF09127 Leukotriene A4 hydrolase, C-terminal 0.026 1 PF04321 RmlD substrate binding domain 0.025 3 PF00454 Phosphatidylinositol 3- and 4-kinase 0.025 5 PF02785 Biotin carboxylase C-terminal domain 0.025 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.025 8 PF00079 Serpin (serine protease inhibitor), 0.024 3 PF06021 Aralkyl acyl-CoA:amino acid N-acyltransferase 0.024 1 PF00574 Clp protease 0.024 3 PF02737 3-hydroxyacyl-CoA dehydrogenase, NAD binding domain 0.024 6 PF00364 Biotin-requiring enzyme 0.024 3 PF08444 Aralkyl acyl-CoA:amino acid N-acyltransferase, C-terminal region 0.024 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.024 3 PF00725 3-hydroxyacyl-CoA dehydrogenase, C-terminal domain 0.024 1 PF09193 Cholecystokinin A receptor, N-terminal 0.023 1 PF03453 MoeA N-terminal region (domain I and II), # high scoring drugs 22.756 3 16683036 (2-aminoacetyl)oxyaluminum dihydrate 20.676 4 6398525 aluminum; [(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4S,5R)-3,4,5-trisulfooxy-2-(sulfooxymethyl)tetrahydrofuran-2-yl]oxy-tetrahydropyran-4-yl] hydrogen sulfate; icosahydrate 12.896 3 5359268 aluminum 9.205 1 636380 decasodium (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfonatooxy-tetrahydropyran-2-carboxylate 9.084 1 444410 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfooxy-tetrahydropyran-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4,5-dimethoxy-tetrahydropyran-2-carboxylic acid 5.591 5 28486 lithium(1+) 5.156 1 2733 5-chloro-3H-1,3-benzoxazol-2-one 5.047 6 24083 magnesium sulfate 4.872 1 5281081 (E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-diethyl-prop-2-enamide 4.793 1 888 magnesium(2+) 4.374 8 3062316 N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide 3.8 3 4037 2-(2,6-dichloro-3-methyl-anilino)benzoic acid 3.693 1 2216 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine 3.616 4 6167 N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide 3.598 1 2165 4-[(7-chloro-4-quinolyl)amino]-2-(diethylaminomethyl)phenol 3.595 6 237 N4-(6-chloro-2-methoxy-acridin-9-yl)-N1,N1-diethyl-pentane-1,4-diamine 3.534 2 4168 4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxy-benzamide 3.502 2 2796 ethyl 2-(4-chlorophenoxy)-2-methyl-propanoate 3.478 1 5724 2-[3-[(4-bromo-2-fluoro-phenyl)methyl]-7-chloro-2,4-dioxo-quinazolin-1-yl]acetic acid 3.189 2 60838 notecan 3.168 1 448572 2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide 3.142 1 449394 (2S)-2-acetamido-3-[4-(4-hydroxy-3,5-dinitro-phenoxy)phenyl]propanoic acid 3.015 1 969472 [(7S)-6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 3.015 1 5735 [6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 2.973 1 6098 (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 2.956 3 3033 2-[2-(2,6-dichloroanilino)phenyl]acetic acid 2.871 3 60700 otecan 2.797 2 974 oxamic acid 2.745 1 5487 6-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-7-amine 2.738 1 448575 S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 4-nitrobutanethioate 2.734 4 28417 azol 2.73 1 5326934 (5Z)-4-(1,3-benzodioxol-5-yl)-5-(3-ethyl-4-hydroxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxylic acid 2.73 14 3562 2-bromo-2-chloro-1,1,1-trifluoro-ethane 2.717 2 5281040 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid 2.679 7 772 6-[5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[5-(6-carboxy-4,5-dihydroxy-3-sulfooxy-tetrahydropyran-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxy-tetrahydropyran-2-yl]oxy-4-hydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid 2.671 5 896 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide 2.655 2 3759 N'-benzyl-5-methyl-isoxazole-3-carbohydrazide 2.654 2 2803 N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine 2.64 1 9864 cyanamide 2.629 3 37720 [(2R,3R,4S,5R)-2-hydroxy-5-[(2S,3R,4S,5R)-5-hydroxy-3,4-disulfooxy-tetrahydropyran-2-yl]oxy-3-sulfooxy-tetrahydropyran-4-yl] hydrogen sulfate 2.595 1 3033637 (E)-N1-[2-[[2-(dimethylaminomethyl)thiazol-4-yl]methylsulfanyl]ethyl]-N1'-methyl-2-nitro-ethene-1,1-diamine 2.564 1 444007 (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-(isobutoxycarbonylamino)propanoylamino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoic acid 2.56 4 2719 N4-(7-chloro-4-quinolyl)-N1,N1-diethyl-pentane-1,4-diamine 2.528 1 145068 nitric oxide 2.521 2 68873 spirenone 2.456 1 4630909 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one 2.432 1 168399 (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2R)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxo-butanoic acid 2.418 5 31101 mocriptine 2.41 1 3657 hydroxyurea 2.402 3 2801 3-(9-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine 2.372 1 447725 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(4-piperidyl)-3,4-dihydroquinolin-2-one 2.353 3 971 oxalic acid 2.338 1 47576 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone 2.336 5 284 formic acid 2.335 2 656583 lostane 2.322 5 2343 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 2.302 1 4369524 5-(4,4-dimethyl-2-thioxo-1H-3,1-benzoxazin-6-yl)-1-methyl-pyrrole-2-carbonitrile 2.298 3 441298 (1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione 2.293 11 518740 2,4,5-trioxa-1,3-diarsabicyclo[1.1.1]pentane 2.254 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 2.246 1 448650 4-oxo-1,2,5-oxadiazole-3-carboxylic acid 2.237 2 2170 8-chloro-6-piperazin-1-yl-benzo[b][1,5]benzoxazepine 2.213 1 39186 [(2S,3S)-5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate 2.202 1 1003 dihydrogen phosphate 2.195 3 56069 (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-propanamide 2.179 1 4369477 2-(3,5-dichloro-4-hydroxyperoxy-anilino)benzoic acid 2.168 3 2802 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one 2.163 1 4995 [hydroxy(oxido)phosphoryl] hydrogen phosphate 2.153 2 5288223 (2S)-2-formamido-4-methylsulfanyl-butanoate 2.151 1 5289486 [(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-acetylcarbamate 2.149 4 72886 (2R)-2-amino-3-sulfo-propanoic acid 2.112 1 5281518 (2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxo-deca-2,4,6,8-tetraenoic acid 2.105 2 109 2-amino-3-sulfino-propanoic acid 2.07 1 1176 urea 2.052 6 5281021 (2Z,4S,4aS,5aR,12aS)-2-[amino(hydroxy)methylene]-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione 2.039 1 445443 zinc trihydrate 2.038 1 2789 8-chloro-5-methyl-1-phenyl-1,5-benzodiazepine-2,4-dione 2.033 1 34040 ergoline 2.031 1 4870 6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 2.016 5 2910 3-(6-bicyclo[2.2.1]hept-2-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 2.001 2 3117 diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate 1.999 2 151166 2-[2-(2-chloro-6-fluoro-anilino)-5-methyl-phenyl]acetic acid 1.98 2 3715 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid 1.977 1 104850 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-piperidyl)pyrazole-3-carboxamide 1.971 1 5287684 (2S,3S)-3-amino-5-ethylsulfanyl-2-hydroxy-N-[(1S)-1-(1-naphthyl)ethyl]pentanamide 1.97 2 4197 6-methyl-2-oxo-5-(4-pyridyl)-1H-pyridine-3-carbonitrile 1.966 3 440473 (2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridyl)propanoic acid 1.955 1 439214 S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-oxobutanethioate 1.954 2 2726 3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine 1.95 1 5326935 (6Z)-4-ethyl-3-hydroxy-6-[4-(1H-imidazol-5-yl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,4-dien-1-one 1.949 1 448288 (2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(p-tolyl)butanehydrazide 1.948 2 3964 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,5]benzoxazepine 1.944 1 10132 2-oxopropanedioic acid 1.943 1 447271 2-[4-(4-hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-1,2,4-triazine-3,5-dione 1.931 6 441074 (S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol 1.931 3 8549 (R)-(6-methoxy-4-quinolyl)-[(2S,5R)-5-vinylquinuclidin-2-yl]methanol 1.923 1 794323 ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate 1.904 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 1.901 0 5288366 (2S)-2-amino-5-[[(1R)-1-[[(4-bromo-N-hydroxy-anilino)-hydroxy-methyl]sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 1.9 1 8226 hylergonovine # high scoring proteins 20.83 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 14.12 1 FIBB_HUMAN Fibrinogen beta chain [Cleaved into: Fibrinopeptide B] 14.12 1 FIBG_HUMAN Fibrinogen gamma chain 7.948 1 VDAC2_HUMAN Voltage-dependent anion-selective channel protein 2 (VDAC-2) (hVDAC2) (Outer mitochondrial membrane protein porin 2) 7.948 1 VDAC3_HUMAN Voltage-dependent anion-selective channel protein 3 (VDAC-3) (hVDAC3) (Outer mitochondrial membrane protein porin 3) 7.948 1 VDAC1_HUMAN Voltage-dependent anion-selective channel protein 1 (VDAC-1) (hVDAC1) (Outer mitochondrial membrane protein porin 1) (Plasmalemmal porin) (Porin 31HL) (Porin 31HM) 6.451 1 Q5SQR9_HUMAN nil 6.451 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 5.43 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 5.43 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 4.902 8 CCG1_HUMAN Voltage-dependent calcium channel gamma-1 subunit (Dihydropyridine-sensitive L-type, skeletal muscle calcium channel subunit gamma) 3.887 3 KCNN4_HUMAN Intermediate conductance calcium-activated potassium channel protein 4 (SKCa 4) (SKCa4) (SK4) (KCa3.1) (KCa4) (IKCa1) (IK1) (Putative Gardos channel) 3.755 9 AMPM2_HUMAN Methionine aminopeptidase 2 (MetAP 2) (MAP 2) (EC 3.4.11.18) (Peptidase M 2) (Initiation factor 2-associated 67 kDa glycoprotein) (p67eIF2) (p67) 3.46 1 XDH_HUMAN Xanthine dehydrogenase/oxidase [Includes: Xanthine dehydrogenase (XD) (EC 1.17.1.4), Xanthine oxidase (XO) (EC 1.17.3.2) (Xanthine oxidoreductase)] 3.187 2 FRAP_HUMAN Serine/threonine-protein kinase mTOR (EC 2.7.11.1) (Mammalian target of rapamycin) (mTOR) (FKBP12-rapamycin complex-associated protein) (FK506-binding protein 12-rapamycin complex-associated protein 1) (Rapamycin target protein 1) (RAPT1) 3.122 1 Q8N3E9_HUMAN nil 3.122 1 Q15111_HUMAN nil 3.088 3 MPIP2_HUMAN M-phase inducer phosphatase 2 (EC 3.1.3.48) (Dual specificity phosphatase Cdc25B) 2.945 2 METK1_HUMAN S-adenosylmethionine synthetase isoform type-1 (AdoMet synthetase 1) (EC 2.5.1.6) (Methionine adenosyltransferase 1) (MAT 1) (Methionine adenosyltransferase I/III) (MAT-I/III) 2.945 2 METK2_HUMAN S-adenosylmethionine synthetase isoform type-2 (AdoMet synthetase 2) (EC 2.5.1.6) (Methionine adenosyltransferase 2) (MAT 2) (Methionine adenosyltransferase II) (MAT-II) 2.877 3 MGMT_HUMAN Methylated-DNA--protein-cysteine methyltransferase (EC 2.1.1.63) (6-O-methylguanine-DNA methyltransferase) (MGMT) (O-6-methylguanine-DNA-alkyltransferase) 2.836 2 IL1B_HUMAN Interleukin-1 beta (IL-1 beta) (Catabolin) 2.77 3 FAS_HUMAN Fatty acid synthase (EC 2.3.1.85) [Includes: [Acyl-carrier-protein] S-acetyltransferase (EC 2.3.1.38), [Acyl-carrier-protein] S-malonyltransferase (EC 2.3.1.39), 3-oxoacyl-[acyl-carrier-protein] synthase (EC 2.3.1.41), 3-oxoacyl-[acyl-carrier-protein] reductase (EC 1.1.1.100), 3-hydroxypalmitoyl-[acyl-carrier-protein] dehydratase (EC 4.2.1.61), Enoyl-[acyl-carrier-protein] reductase (EC 1.3.1.10), Oleoyl-[acyl-carrier-protein] hydrolase (EC 3.1.2.14)] 2.666 1 GEPH_HUMAN Gephyrin [Includes: Molybdopterin adenylyltransferase (MPT adenylyltransferase) (EC 2.7.7.n5) (Domain G), Molybdopterin molybdenumtransferase (MPT Mo-transferase) (EC 2.-.-.-) (Domain E)] 2.595 3 COMT_HUMAN Catechol O-methyltransferase (EC 2.1.1.6) 2.552 5 TOP1_HUMAN DNA topoisomerase 1 (EC 5.99.1.2) (DNA topoisomerase I) 2.552 2 TOP1M_HUMAN DNA topoisomerase I, mitochondrial (TOP1mt) (EC 5.99.1.2) 2.548 3 TRFE_HUMAN Serotransferrin (Transferrin) (Siderophilin) (Beta-1 metal-binding globulin) 2.548 3 TRFL_HUMAN Lactotransferrin (Lactoferrin) (EC 3.4.21.-) (Talalactoferrin) [Cleaved into: Kaliocin-1, Lactoferroxin-A, Lactoferroxin-B, Lactoferroxin-C] 2.519 1 CSKP_HUMAN Peripheral plasma membrane protein CASK (hCASK) (EC 2.7.11.1) (Calcium/calmodulin-dependent serine protein kinase) (Protein lin-2 homolog) 2.511 1 P3C2A_HUMAN Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha (PtdIns-3-kinase C2 subunit alpha) (PI3K-C2-alpha) (EC 2.7.1.154) (Phosphoinositide 3-kinase-C2-alpha) 2.408 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 2.408 2 ABL2_HUMAN Tyrosine-protein kinase ABL2 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 2) (Abelson-related gene protein) (Tyrosine-protein kinase ARG) 2.388 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 2.362 3 LIPL_HUMAN Lipoprotein lipase (LPL) (EC 3.1.1.34) 2.362 2 LIPP_HUMAN Pancreatic triacylglycerol lipase (Pancreatic lipase) (PL) (EC 3.1.1.3) 2.361 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 2.283 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 2.234 1 COA1_HUMAN nil 2.234 1 COA2_HUMAN nil 2.215 5 BCL2_HUMAN Apoptosis regulator Bcl-2 2.198 2 PYC_HUMAN Pyruvate carboxylase, mitochondrial (EC 6.4.1.1) (Pyruvic carboxylase) (PCB) 2.182 1 STA5B_HUMAN Signal transducer and activator of transcription 5B 2.182 1 STAT1_HUMAN Signal transducer and activator of transcription 1-alpha/beta (Transcription factor ISGF-3 components p91/p84) 2.044 4 ACAD8_HUMAN Isobutyryl-CoA dehydrogenase, mitochondrial (EC 1.3.99.-) (Acyl-CoA dehydrogenase family member 8) (ACAD-8) (Activator-recruited cofactor 42 kDa component) (ARC42) 2.044 2 IVD_HUMAN Isovaleryl-CoA dehydrogenase, mitochondrial (IVD) (EC 1.3.99.10) 2.044 2 ACADM_HUMAN Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (MCAD) (EC 1.3.99.3) 2.044 2 ACDSB_HUMAN Short/branched chain specific acyl-CoA dehydrogenase, mitochondrial (SBCAD) (EC 1.3.99.-) (2-methyl branched chain acyl-CoA dehydrogenase) (2-MEBCAD) (2-methylbutyryl-coenzyme A dehydrogenase) (2-methylbutyryl-CoA dehydrogenase) 2.044 1 ACADS_HUMAN Short-chain specific acyl-CoA dehydrogenase, mitochondrial (SCAD) (EC 1.3.99.2) (Butyryl-CoA dehydrogenase) 2.044 2 GCDH_HUMAN Glutaryl-CoA dehydrogenase, mitochondrial (GCD) (EC 1.3.99.7) 2.009 1 CTNB1_HUMAN Catenin beta-1 (Beta-catenin) 1.992 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 1.975 1 DNL3_HUMAN nil 1.952 2 IMPA1_HUMAN Inositol monophosphatase 1 (IMPase 1) (IMP 1) (EC 3.1.3.25) (Inositol-1(or 4)-monophosphatase 1) (Lithium-sensitive myo-inositol monophosphatase A1) 1.952 1 INPP_HUMAN Inositol polyphosphate 1-phosphatase (IPPase) (IPP) (EC 3.1.3.57) 1.952 1 IMPA2_HUMAN Inositol monophosphatase 2 (IMPase 2) (IMP 2) (EC 3.1.3.25) (Inositol-1(or 4)-monophosphatase 2) (Myo-inositol monophosphatase A2) 1.876 1 A2MG_HUMAN Alpha-2-macroglobulin (Alpha-2-M) (C3 and PZP-like alpha-2-macroglobulin domain-containing protein 5) 1.789 3 METH_HUMAN Methionine synthase (EC 2.1.1.13) (5-methyltetrahydrofolate--homocysteine methyltransferase) (Vitamin-B12 dependent methionine synthase) (MS) 1.746 1 CCND1_HUMAN G1/S-specific cyclin-D1 (PRAD1 oncogene) (B-cell lymphoma 1 protein) (BCL-1) (BCL-1 oncogene) 1.743 2 PK3CG_HUMAN Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (PtdIns-3-kinase subunit gamma) (PI3-kinase subunit gamma) (PI3K-gamma) (EC 2.7.1.153) (Phosphatidylinositol-4,5-bisphosphate 3-kinase 110 kDa catalytic subunit gamma) (PtdIns-3-kinase subunit p110-gamma) (p120-PI3K) 1.698 8 PA24A_HUMAN Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase), Lysophospholipase (EC 3.1.1.5)] 1.643 1 MEFV_HUMAN Pyrin (Marenostrin) 1.638 3 RENI_HUMAN Renin (EC 3.4.23.15) (Angiotensinogenase) 1.615 1 PRDX2_HUMAN Peroxiredoxin-2 (EC 1.11.1.15) (Thioredoxin peroxidase 1) (Thioredoxin-dependent peroxide reductase 1) (Thiol-specific antioxidant protein) (TSA) (PRP) (Natural killer cell-enhancing factor B) (NKEF-B) 1.524 19 BZRP_HUMAN nil 1.515 1 Q9NY47_HUMAN nil 1.515 6 CAC2D_HUMAN nil 1.478 1 PCCA_HUMAN Propionyl-CoA carboxylase alpha chain, mitochondrial (PCCase subunit alpha) (EC 6.4.1.3) (Propanoyl-CoA:carbon dioxide ligase subunit alpha) 1.478 1 MCCA_HUMAN Methylcrotonoyl-CoA carboxylase subunit alpha, mitochondrial (MCCase subunit alpha) (EC 6.4.1.4) (3-methylcrotonyl-CoA carboxylase 1) (3-methylcrotonyl-CoA:carbon dioxide ligase subunit alpha) (3-methylcrotonyl-CoA carboxylase biotin-containing subunit) 1.477 5 FGF1_HUMAN Heparin-binding growth factor 1 (HBGF-1) (Acidic fibroblast growth factor) (aFGF) (Beta-endothelial cell growth factor) (ECGF-beta) 1.477 5 FGF2_HUMAN Heparin-binding growth factor 2 (HBGF-2) (Basic fibroblast growth factor) (BFGF) 1.477 1 FGF4_HUMAN Fibroblast growth factor 4 (FGF-4) (Heparin secretory-transforming protein 1) (HSTF-1) (HST-1) (HST) (Transforming protein KS3) (Heparin-binding growth factor 4) (HBGF-4) 1.474 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) 1.46 1 DNL1_HUMAN nil 1.381 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) 1.38 1 CACB3_HUMAN Voltage-dependent L-type calcium channel subunit beta-3 (CAB3) (Calcium channel voltage-dependent subunit beta 3) 1.38 4 CACB1_HUMAN Voltage-dependent L-type calcium channel subunit beta-1 (CAB1) (Calcium channel voltage-dependent subunit beta 1) 1.38 2 CACB2_HUMAN Voltage-dependent L-type calcium channel subunit beta-2 (CAB2) (Calcium channel voltage-dependent subunit beta 2) (Lambert-Eaton myasthenic syndrome antigen B) (MYSB) 1.38 1 CACB4_HUMAN Voltage-dependent L-type calcium channel subunit beta-4 (CAB4) (Calcium channel voltage-dependent subunit beta 4) 1.367 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 1.367 1 ENPL_HUMAN Endoplasmin (Heat shock protein 90 kDa beta member 1) (94 kDa glucose-regulated protein) (GRP-94) (gp96 homolog) (Tumor rejection antigen 1) 1.367 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 1.349 1 ABCG1_HUMAN ATP-binding cassette sub-family G member 1 (ATP-binding cassette transporter 8) (White protein homolog) 1.349 7 ABCG2_HUMAN ATP-binding cassette sub-family G member 2 (Placenta-specific ATP-binding cassette transporter) (Breast cancer resistance protein) (Mitoxantrone resistance-associated protein) (CDw338) (CD antigen CD338) 1.343 1 ECHA_HUMAN Trifunctional enzyme subunit alpha, mitochondrial (TP-alpha) (78 kDa gastrin-binding protein) [Includes: Long-chain enoyl-CoA hydratase (EC 4.2.1.17), Long chain 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.211)] 1.343 1 ECHP_HUMAN Peroxisomal bifunctional enzyme (PBE) (PBFE) [Includes: Enoyl-CoA hydratase/3,2-trans-enoyl-CoA isomerase (EC 4.2.1.17) (EC 5.3.3.8), 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35)] 1.282 2 SMS_HUMAN Somatostatin (Growth hormone release-inhibiting factor) [Cleaved into: Somatostatin-28, Somatostatin-14] 1.273 2 CYH2_HUMAN Cytohesin-2 (PH, SEC7 and coiled-coil domain-containing protein 2) (ARF nucleotide-binding site opener) (Protein ARNO) (ARF exchange factor) 1.258 1 DGKD_HUMAN Diacylglycerol kinase delta (DAG kinase delta) (EC 2.7.1.107) (Diglyceride kinase delta) (DGK-delta) (130 kDa diacylglycerol kinase) 1.247 7 MAOM_HUMAN NAD-dependent malic enzyme, mitochondrial (NAD-ME) (EC 1.1.1.38) (Malic enzyme 2) 1.247 1 MAOX_HUMAN NADP-dependent malic enzyme (NADP-ME) (EC 1.1.1.40) (Malic enzyme 1) 1.247 1 MAON_HUMAN NADP-dependent malic enzyme, mitochondrial (NADP-ME) (EC 1.1.1.40) (Malic enzyme 3) 1.244 11 PH4H_HUMAN Phenylalanine-4-hydroxylase (PAH) (EC 1.14.16.1) (Phe-4-monooxygenase) 1.244 3 TPH1_HUMAN Tryptophan 5-hydroxylase 1 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 1) 1.244 1 TPH2_HUMAN Tryptophan 5-hydroxylase 2 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 2) (Neuronal tryptophan hydroxylase) 1.224 4 GSHB_HUMAN Glutathione synthetase (GSH synthetase) (GSH-S) (EC 6.3.2.3) (Glutathione synthase) 1.223 1 SYAC_HUMAN Alanyl-tRNA synthetase, cytoplasmic (EC 6.1.1.7) (Alanine--tRNA ligase) (AlaRS) (Renal carcinoma antigen NY-REN-42) 1.193 42 PGH2_HUMAN Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (Prostaglandin-endoperoxide synthase 2) (Prostaglandin H2 synthase 2) (PGH synthase 2) (PGHS-2) (PHS II) 1.193 35 PGH1_HUMAN Prostaglandin G/H synthase 1 (EC 1.14.99.1) (Cyclooxygenase-1) (COX-1) (Prostaglandin-endoperoxide synthase 1) (Prostaglandin H2 synthase 1) (PGH synthase 1) (PGHS-1) (PHS 1) 1.193 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] #### component 46: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.187 13 SUB190 >= 2 unsaturated non-aromatic carbon-only ring size 6 0.168 212 SUB582 O=C-C-C-O 0.168 212 SUB643 O-C-C-C=O 0.138 1 SUB5 >= 1 Li 0.111 31 SUB263 >= 4 hetero-aromatic rings 0.099 20 SUB569 N#C-C-C 0.097 23 SUB130 >= 1 any ring size 4 0.097 17 SUB133 >= 1 saturated or aromatic heteroatom-containing ring size 4 0.097 21 SUB430 C(#N)(-C) 0.095 25 SUB420 C#N 0.092 2 SUB51 >= 1 Mg 0.09 18 SUB429 C(#C)(-H) 0.09 1 SUB124 >= 2 saturated or aromatic carbon-only ring size 3 0.087 14 SUB677 N#C-C-C-C 0.085 3 SUB305 N-P 0.084 29 SUB610 Cl-C-C-N-C 0.081 156 SUB504 Cl-C:C-[#1] 0.08 157 SUB599 Cl-C:C:C-C 0.08 159 SUB502 Cl-C:C-C 0.078 162 SUB363 C(~Cl)(:C) 0.078 84 SUB253 >= 1 unsaturated non-aromatic carbon-only ring size 10 0.077 446 SUB647 O=C-N-C-[#1] 0.074 21 SUB461 C-C-C#C 0.074 131 SUB625 O=C-C:C-N 0.073 192 SUB538 O=C-C-O 0.073 192 SUB463 O-C-C=O 0.073 160 SUB338 C(~C)(~C)(~C)(~O) 0.071 1 SUB197 >= 3 unsaturated non-aromatic carbon-only ring size 6 0.071 340 SUB664 O-C-C-O-[#1] 0.071 54 SUB718 Cc1ccc(Cl)cc1 0.07 150 SUB687 O=C-C-C-C-O 0.068 36 SUB497 N:N-C-[#1] 0.067 169 SUB592 Cl-C-C-C-C 0.066 813 SUB21 >= 4 O 0.066 27 SUB418 C#C 0.066 27 SUB428 C(#C)(-C) 0.066 171 SUB551 Cl-C-C-C 0.064 6 SUB229 >= 1 saturated or aromatic carbon-only ring size 8 0.064 117 SUB706 O=C-C-C-C-C(O)-C 0.063 49 SUB514 S:C:C-[#1] 0.061 446 SUB568 O-C-C-O 0.06 15 SUB772 Nc1c(Cl)cccc1 0.06 15 SUB835 NC1C(Cl)CCCC1 0.06 59 SUB781 CC1CCC(Cl)CC1 0.06 36 SUB814 NC1CC(Cl)CCC1 0.06 36 SUB751 Nc1cc(Cl)ccc1 0.057 10 SUB469 O=S-C-N 0.057 206 SUB674 O=C-C=C-N 0.056 566 SUB193 >= 3 any ring size 6 0.056 20 SUB195 >= 3 saturated or aromatic nitrogen-containing ring size 6 0.055 6 SUB649 O=N-C:C-N 0.054 486 SUB336 C(~C)(~C)(~C)(~H) 0.053 290 SUB446 C(-H)(-N)(=C) 0.053 13 SUB467 N#C-C=C 0.052 57 SUB490 N-C-S-C 0.051 574 SUB441 C(-C)(-O)(=O) 0.051 79 SUB489 N-C=N-[#1] 0.05 62 SUB645 C-C=N-N-C 0.05 241 SUB436 C(-C)(-H)(=N) 0.05 67 SUB518 N-N-C-N 0.05 6 SUB479 S-C=N-[#1] 0.05 1041 SUB186 >= 2 any ring size 6 0.049 122 SUB188 >= 2 saturated or aromatic nitrogen-containing ring size 6 0.049 607 SUB453 C(-O)(=O) 0.049 403 SUB540 N=C-C-[#1] 0.049 74 SUB468 C=N-N-C 0.049 80 SUB423 N=N 0.049 90 SUB606 O=C-C-O-C 0.047 44 SUB783 OC1CCC(O)CC1 0.047 13 SUB132 >= 1 saturated or aromatic nitrogen-containing ring size 4 0.045 230 SUB373 C(~H)(:C)(:N) 0.045 53 SUB487 N-C:N:N 0.044 25 SUB168 >= 4 saturated or aromatic heteroatom-containing ring size 5 0.044 411 SUB640 O-C-C-C-O 0.043 30 SUB449 C(-H)(=O) 0.043 1024 SUB13 >= 16 C 0.042 32 SUB165 >= 4 any ring size 5 0.041 1179 SUB541 C-N-C-[#1] 0.041 23 SUB512 S=C-N-[#1] 0.041 329 SUB577 N=C-C:C-[#1] 0.04 8 SUB723 Oc1ccc(Cl)cc1 0.04 20 SUB414 S(~C)(~H) 0.04 8 SUB786 OC1CCC(Cl)CC1 0.04 364 SUB663 O-C-C-O-C 0.04 130 SUB528 C:C:N-[#1] 0.039 64 SUB228 >= 1 any ring size 8 0.039 4 SUB246 >= 1 unsaturated non-aromatic carbon-only ring size 9 0.039 14 SUB167 >= 4 saturated or aromatic nitrogen-containing ring size 5 0.038 132 SUB400 N(~H)(:C) 0.038 31 SUB160 >= 3 saturated or aromatic nitrogen-containing ring size 5 0.038 149 SUB426 P=O 0.038 23 SUB215 >= 1 saturated or aromatic carbon-only ring size 7 0.038 168 SUB189 >= 2 saturated or aromatic heteroatom-containing ring size 6 0.038 149 SUB457 P(-O)(=O) 0.037 96 SUB396 N(~C)(~O) 0.037 269 SUB581 O=C-C-C-N 0.037 152 SUB251 >= 1 saturated or aromatic nitrogen-containing ring size 10 0.037 150 SUB315 O-P 0.037 736 SUB698 C-C-C-C-C-C(C)-C 0.037 150 SUB412 P(~O)(~O) # positive weight on protein domain 0.207 1 PF02161 Progesterone receptor 0.2 1 PF03073 TspO/MBR family 0.184 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.16 3 PF00459 Inositol monophosphatase family 0.123 1 PF00303 Thymidylate synthase 0.119 5 PF00625 Guanylate kinase 0.118 11 PF00018 SH3 domain 0.116 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.116 1 PF02180 Bcl-2 homology region 4 0.107 13 PF03171 2OG-Fe(II), oxygenase superfamily 0.096 6 PF08763 Voltage gated calcium channel IQ domain 0.089 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.089 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.087 18 PF00017 SH2 domain 0.087 1 PF00514 Armadillo/beta-catenin-like repeat 0.084 2 PF02254 TrkA-N domain 0.084 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.081 1 PF00342 Phosphoglucose isomerase 0.078 4 PF00254 FKBP-type peptidyl-prolyl cis-trans isomerase 0.076 2 PF00405 Transferrin 0.075 4 PF01477 PLAT/LH2 domain 0.074 9 PF00107 Zinc-binding dehydrogenase 0.073 3 PF03949 Malic enzyme, NAD binding domain 0.073 3 PF00390 Malic enzyme, N-terminal domain 0.073 1 PF02159 Oestrogen receptor 0.073 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.068 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.068 2 PF01180 Dihydroorotate dehydrogenase 0.066 2 PF03360 Glycosyltransferase family 43 0.065 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.065 2 PF00354 Pentaxin family 0.064 2 PF00151 Lipase 0.064 4 PF01030 Receptor L domain 0.064 4 PF00757 Furin-like cysteine rich region 0.06 2 PF08919 F-actin binding 0.059 1 PF01731 Arylesterase 0.058 1 PF00536 SAM domain (Sterile alpha motif), 0.058 1 PF01404 Ephrin receptor ligand binding domain 0.057 2 PF00224 Pyruvate kinase, barrel domain 0.057 2 PF02887 Pyruvate kinase, alpha/beta domain 0.056 1 PF00976 Corticotropin ACTH domain 0.056 1 PF08035 Opioids neuropeptide 0.056 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.056 2 PF02668 Taurine catabolism dioxygenase TauD, TfdA family 0.053 1 PF00821 Phosphoenolpyruvate carboxykinase 0.053 5 PF00071 Ras family 0.052 4 PF00229 TNF(Tumour Necrosis Factor), family 0.051 1 PF00199 Catalase 0.051 1 PF06628 Catalase-related immune-responsive 0.05 1 PF00348 Polyprenyl synthetase 0.049 6 PF00168 C2 domain 0.049 2 PF00854 POT family 0.047 1 PF08771 Rapamycin binding domain 0.047 1 PF02260 FATC domain 0.047 1 PF02259 FAT domain 0.046 8 PF00413 Matrixin 0.044 3 PF01433 Peptidase family M1 0.043 2 PF08336 Prolyl 4-Hydroxylase alpha-subunit, N-terminal region 0.042 2 PF00305 Lipoxygenase 0.042 1 PF09127 Leukotriene A4 hydrolase, C-terminal 0.042 1 PF02223 Thymidylate kinase 0.042 1 PF01735 Lysophospholipase catalytic domain 0.041 1 PF06617 M-phase inducer phosphatase 0.041 1 PF00581 Rhodanese-like domain 0.04 4 PF01467 Cytidylyltransferase 0.04 6 PF00074 Pancreatic ribonuclease 0.04 5 PF00571 CBS domain 0.04 2 PF00273 Serum albumin family 0.038 11 PF07690 Major Facilitator Superfamily 0.038 3 PF10565 N-methyl D-aspartate receptor 2B3 C-terminus 0.037 1 PF02801 Beta-ketoacyl synthase, C-terminal domain 0.037 1 PF00975 Thioesterase domain 0.037 1 PF00698 Acyl transferase domain 0.037 9 PF00209 Sodium:neurotransmitter symporter family 0.037 1 PF00109 Beta-ketoacyl synthase, N-terminal domain 0.037 1 PF08659 KR domain 0.036 1 PF03630 Fumble 0.036 2 PF01391 Collagen triple helix repeat (20 copies), 0.035 1 PF03062 MBOAT family 0.035 14 PF00153 Mitochondrial carrier protein 0.035 1 PF01208 Uroporphyrinogen decarboxylase (URO-D), 0.034 7 PF00045 Hemopexin 0.034 2 PF04679 ATP dependent DNA ligase C terminal region 0.034 6 PF00041 Fibronectin type III domain 0.034 7 PF01471 Putative peptidoglycan binding domain 0.034 2 PF01068 ATP dependent DNA ligase domain 0.034 3 PF00271 Helicase conserved C-terminal domain 0.033 2 PF00645 Poly(ADP-ribose), polymerase and DNA-Ligase Zn-finger region 0.033 1 PF00270 DEAD/DEAH box helicase 0.033 1 PF06464 DMAP1-binding Domain 0.033 1 PF00328 Histidine acid phosphatase 0.033 1 PF00728 Glycosyl hydrolase family 20, catalytic domain 0.033 1 PF02008 CXXC zinc finger domain 0.033 1 PF01426 BAH domain 0.032 1 PF03921 Intercellular adhesion molecule (ICAM), , N-terminal domain 0.032 1 PF03453 MoeA N-terminal region (domain I and II), 0.032 9 PF00048 Small cytokines (intecrine/chemokine), , interleukin-8 like 0.032 1 PF00994 Probable molybdopterin binding domain 0.032 1 PF02828 L27 domain 0.032 3 PF00227 Proteasome subunit # high scoring drugs 9.679 5 28486 lithium(1+) 7.568 2 148124 etaxel 7.504 2 36314 litaxel 6.53 1 888 magnesium(2+) 6.237 6 24083 magnesium sulfate 6.101 8 3062316 N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide 5.847 3 3902 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile 5.306 1 261000 (8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 5.101 1 16685683 trisodium 1-[[3-carboxylato-5-(1,2-dihydroxyethyl)-2,6,7-trioxa-1l^{4}-stibabicyclo[2.2.1]heptan-1-yl]oxy]-5-(1,2-dihydroxyethyl)-2,6,7-trioxa-1l^{4}-stibabicyclo[2.2.1]heptane-3-carboxylate hydroxide decahydrate 5.04 1 9257 1H-1,2,4-triazole 4.795 1 2187 2-[3-(1-cyano-1-methyl-ethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methyl-propanenitrile 4.723 1 656968 ethyl 1-(2-chlorophenyl)-3,5-dimethyl-pyrazole-4-carboxylate 4.719 1 6098 (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4.643 1 5735 [6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 4.643 1 969472 [(7S)-6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 4.596 3 656510 (7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 4.576 1 43592 (6R,7R)-7-[(2-hydroxy-2-phenyl-acetyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 4.483 1 1003 dihydrogen phosphate 4.48 1 4995 [hydroxy(oxido)phosphoryl] hydrogen phosphate 4.466 2 5719 N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethyl-acetamide 4.454 1 448572 2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide 4.434 2 3339 isopropyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-propanoate 4.357 1 4369413 [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate 4.343 1 10132 2-oxopropanedioic acid 4.334 2 2796 ethyl 2-(4-chlorophenoxy)-2-methyl-propanoate 4.26 1 9864 cyanamide 4.219 4 39042 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methyl-propanoic acid 4.088 1 53232 [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate 4.035 3 971 oxalic acid 3.975 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 3.941 4 25419 [dichloro(phosphono)methyl]phosphonic acid 3.935 1 448650 4-oxo-1,2,5-oxadiazole-3-carboxylic acid 3.926 3 4747 10-[3-(4-hydroxy-1-piperidyl)propyl]phenothiazine-2-carbonitrile 3.914 5 54687 (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoic acid 3.894 1 2771 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile 3.894 1 146570 (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile 3.836 3 439655 (2S,3S)-2,3-dihydroxybutanedioic acid 3.836 1 5288813 (2S)-2,4-dihydroxy-4-oxo-butanoate 3.823 15 2520 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-pentanenitrile 3.806 4 4449 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one 3.78 1 191445 (2S,3R,4R)-2,3,4-trihydroxy-5-phosphonooxy-pentanoic acid 3.776 1 4369524 5-(4,4-dimethyl-2-thioxo-1H-3,1-benzoxazin-6-yl)-1-methyl-pyrrole-2-carbonitrile 3.753 25 54454 [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate 3.742 5 284 formic acid 3.728 1 145068 nitric oxide 3.683 1 17473 (2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid 3.678 3 3034010 [(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2S)-2-formamido-4-methyl-pentanoate 3.654 1 6369390 hydroxy-methyl-oxo-phosphonium 3.645 6 5533 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 3.644 2 4168 4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxy-benzamide 3.629 1 529 2-phosphonooxyacetic acid 3.628 1 45 2-hydroxypropanedioic acid 3.599 1 122357 [(2R,3R)-2,3-dihydroxy-4-oxo-butyl] dihydrogen phosphate 3.584 1 5289455 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5R)-5-[(4S)-4-[5-[(1S)-2-(azepan-1-yl)-2-oxo-1-phenyl-ethyl]-4-thioxo-pyrazolo[3,4-d]pyrimidin-2-yl]-3-carbamoyl-4H-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate 3.575 1 5326879 [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone 3.539 2 77022 4-iodo-1H-pyrazole 3.517 1 104850 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-piperidyl)pyrazole-3-carboxamide 3.51 3 4037 2-(2,6-dichloro-3-methyl-anilino)benzoic acid 3.477 1 13505 ethyl 1-(3-cyano-3,3-diphenyl-propyl)-4-phenyl-piperidine-4-carboxylate 3.477 3 4917 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine 3.436 1 6915944 (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 3.433 1 2678 2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]acetic acid 3.413 0 24485 diiodomercury 3.395 1 44185 (6R,7R)-7-[[2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 3.356 1 3520 guanidine 3.334 1 11963622 iron(4+); nitroxyl anion; pentacyanide 3.312 2 5210 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethyl-butan-1-amine 3.3 4 4748 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol 3.296 2 974 oxamic acid 3.286 1 441383 1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-isopropyl-piperazine 3.278 1 3657 hydroxyurea 3.276 1 449346 (2R,3R)-2,3-dihydroxy-4-oxo-4-(propylamino)butanoic acid 3.259 2 2726 3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine 3.229 2 6860 methylmercury(1+) 3.207 2 54385 (3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenyl-piperidine-4-carboxylic acid 3.205 1 5287476 [(3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxy-hexyl] dihydrogen phosphate 3.201 1 1005 2-phosphonooxyprop-2-enoic acid 3.192 1 439265 (2S)-2-[[(2R)-2-[[hydroxy-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phosphoryl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid 3.185 5 2720 6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 3.159 1 1550 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide 3.146 1 2350 4-[4-[(4-chlorophenyl)-(2-pyridyl)methoxy]-1-piperidyl]butanoic acid 3.143 1 439492 rolimus 3.126 2 6024 (6R,7R)-3-(acetoxymethyl)-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 3.12 2 60838 notecan 3.096 1 449169 [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-1-[[5-(hydroxymethyl)-6-methoxy-2-naphthyl]methyl]-6-oxo-2-piperidyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate 3.095 1 445459 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenyl-propanoyl]azetidine-3-carboxylic acid 3.083 2 16129715 Unknown 3.074 1 16133850 IPARATIDE 3.059 1 3033621 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile 3.045 1 100252 [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.034 1 445443 zinc trihydrate 3.005 4 6443959 phenacyl (5Z)-5-[5-hydroxy-4-[(E)-3-hydroxy-4-methyl-oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate 3.005 2 16682734 3,5-dioxa-4l^{2}-bismabicyclo[4.4.0]deca-1(10),6,8-trien-2-one hydrate 3.002 1 60937 [(4-chlorophenyl)sulfanyl-phosphono-methyl]phosphonic acid 2.977 2 2803 N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine 2.973 1 5282241 (6R,7R)-7-[[(Z)-2-(2-aminothiazol-4-yl)-5-hydroxy-5-oxo-pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate 2.961 2 656583 lostane 2.952 1 1176 urea 2.946 4 1986 N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide 2.922 3 74989 3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-naphthalene-1,2-dione # high scoring proteins 8.791 5 BCL2_HUMAN Apoptosis regulator Bcl-2 8.078 3 FAS_HUMAN Fatty acid synthase (EC 2.3.1.85) [Includes: [Acyl-carrier-protein] S-acetyltransferase (EC 2.3.1.38), [Acyl-carrier-protein] S-malonyltransferase (EC 2.3.1.39), 3-oxoacyl-[acyl-carrier-protein] synthase (EC 2.3.1.41), 3-oxoacyl-[acyl-carrier-protein] reductase (EC 1.1.1.100), 3-hydroxypalmitoyl-[acyl-carrier-protein] dehydratase (EC 4.2.1.61), Enoyl-[acyl-carrier-protein] reductase (EC 1.3.1.10), Oleoyl-[acyl-carrier-protein] hydrolase (EC 3.1.2.14)] 7.58 19 BZRP_HUMAN nil 6.974 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 6.856 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 6.366 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 5.885 2 FRAP_HUMAN Serine/threonine-protein kinase mTOR (EC 2.7.11.1) (Mammalian target of rapamycin) (mTOR) (FKBP12-rapamycin complex-associated protein) (FK506-binding protein 12-rapamycin complex-associated protein 1) (Rapamycin target protein 1) (RAPT1) 5.478 1 JAD1D_HUMAN nil 5.265 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 4.95 2 EPHA2_HUMAN Ephrin type-A receptor 2 (EC 2.7.10.1) (Tyrosine-protein kinase receptor ECK) (Epithelial cell kinase) 4.69 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) 4.67 1 Q5SQR9_HUMAN nil 4.67 13 KCMA1_HUMAN Calcium-activated potassium channel subunit alpha-1 (Calcium-activated potassium channel, subfamily M subunit alpha-1) (Maxi K channel) (MaxiK) (BK channel) (K(VCA)alpha) (BKCA alpha) (KCa1.1) (Slowpoke homolog) (Slo homolog) (hSlo) (Slo-alpha) (Slo1) 4.307 5 DNMT1_HUMAN DNA (cytosine-5)-methyltransferase 1 (Dnmt1) (EC 2.1.1.37) (MCMT) (DNA methyltransferase HsaI) (DNA MTase HsaI) (M.HsaI) (CXXC-type zinc finger protein 9) 3.872 3 CATA_HUMAN Catalase (EC 1.11.1.6) 3.746 2 ABL2_HUMAN Tyrosine-protein kinase ABL2 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 2) (Abelson-related gene protein) (Tyrosine-protein kinase ARG) 3.746 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 3.65 1 GEPH_HUMAN Gephyrin [Includes: Molybdopterin adenylyltransferase (MPT adenylyltransferase) (EC 2.7.7.n5) (Domain G), Molybdopterin molybdenumtransferase (MPT Mo-transferase) (EC 2.-.-.-) (Domain E)] 3.545 1 CSKP_HUMAN Peripheral plasma membrane protein CASK (hCASK) (EC 2.7.11.1) (Calcium/calmodulin-dependent serine protein kinase) (Protein lin-2 homolog) 3.509 2 IMPA1_HUMAN Inositol monophosphatase 1 (IMPase 1) (IMP 1) (EC 3.1.3.25) (Inositol-1(or 4)-monophosphatase 1) (Lithium-sensitive myo-inositol monophosphatase A1) 3.509 1 IMPA2_HUMAN Inositol monophosphatase 2 (IMPase 2) (IMP 2) (EC 3.1.3.25) (Inositol-1(or 4)-monophosphatase 2) (Myo-inositol monophosphatase A2) 3.509 1 INPP_HUMAN Inositol polyphosphate 1-phosphatase (IPPase) (IPP) (EC 3.1.3.57) 3.397 8 CCG1_HUMAN Voltage-dependent calcium channel gamma-1 subunit (Dihydropyridine-sensitive L-type, skeletal muscle calcium channel subunit gamma) 3.312 1 CTNB1_HUMAN Catenin beta-1 (Beta-catenin) 3.228 1 Q8N3E9_HUMAN nil 3.228 1 Q15111_HUMAN nil 3.192 1 MAON_HUMAN NADP-dependent malic enzyme, mitochondrial (NADP-ME) (EC 1.1.1.40) (Malic enzyme 3) 3.192 1 MAOX_HUMAN NADP-dependent malic enzyme (NADP-ME) (EC 1.1.1.40) (Malic enzyme 1) 3.192 7 MAOM_HUMAN NAD-dependent malic enzyme, mitochondrial (NAD-ME) (EC 1.1.1.38) (Malic enzyme 2) 3.165 3 LIPL_HUMAN Lipoprotein lipase (LPL) (EC 3.1.1.34) 3.165 2 LIPP_HUMAN Pancreatic triacylglycerol lipase (Pancreatic lipase) (PL) (EC 3.1.1.3) 3.144 3 MPIP2_HUMAN M-phase inducer phosphatase 2 (EC 3.1.3.48) (Dual specificity phosphatase Cdc25B) 3.075 3 G6PI_HUMAN Glucose-6-phosphate isomerase (GPI) (EC 5.3.1.9) (Phosphoglucose isomerase) (PGI) (Phosphohexose isomerase) (PHI) (Autocrine motility factor) (AMF) (Neuroleukin) (NLK) (Sperm antigen 36) (SA-36) 3.057 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 3.053 3 KPYR_HUMAN Pyruvate kinase isozymes R/L (EC 2.7.1.40) (R-type/L-type pyruvate kinase) (Red cell/liver pyruvate kinase) (Pyruvate kinase 1) 3.053 1 KPYM_HUMAN Pyruvate kinase isozymes M1/M2 (EC 2.7.1.40) (Pyruvate kinase muscle isozyme) (Pyruvate kinase 2/3) (Cytosolic thyroid hormone-binding protein) (CTHBP) (Thyroid hormone-binding protein 1) (THBP1) (Opa-interacting protein 3) (OIP-3) (p58) (Tumor M2-PK) 2.976 3 IGF1R_HUMAN Insulin-like growth factor 1 receptor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD antigen CD221) [Cleaved into: Insulin-like growth factor 1 receptor alpha chain, Insulin-like growth factor 1 receptor beta chain] 2.976 1 INSR_HUMAN Insulin receptor (IR) (EC 2.7.10.1) (CD antigen CD220) [Cleaved into: Insulin receptor subunit alpha, Insulin receptor subunit beta] 2.795 1 STA5B_HUMAN Signal transducer and activator of transcription 5B 2.795 1 STAT1_HUMAN Signal transducer and activator of transcription 1-alpha/beta (Transcription factor ISGF-3 components p91/p84) 2.711 1 DNL3_HUMAN nil 2.558 3 LKHA4_HUMAN Leukotriene A-4 hydrolase (LTA-4 hydrolase) (EC 3.3.2.6) (Leukotriene A(4) hydrolase) 2.556 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 2.556 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 2.548 2 ENPP1_HUMAN Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (E-NPP 1) (Phosphodiesterase I/nucleotide pyrophosphatase 1) (Plasma-cell membrane glycoprotein PC-1) (Membrane component chromosome 6 surface marker 1) [Includes: Alkaline phosphodiesterase I (EC 3.1.4.1), Nucleotide pyrophosphatase (NPPase) (EC 3.6.1.9)] 2.544 1 MET_HUMAN Hepatocyte growth factor receptor (HGF receptor) (EC 2.7.10.1) (Scatter factor receptor) (SF receptor) (HGF/SF receptor) (Tyrosine-protein kinase Met) (Proto-oncogene c-Met) 2.497 1 BCAR1_HUMAN Breast cancer anti-estrogen resistance protein 1 (CRK-associated substrate) (p130cas) (Cas scaffolding protein family member 1) 2.45 5 EGFR_HUMAN Epidermal growth factor receptor (EC 2.7.10.1) (Receptor tyrosine-protein kinase erbB-1) (Proto-oncogene c-ErbB-1) 2.45 2 ERBB2_HUMAN Receptor tyrosine-protein kinase erbB-2 (EC 2.7.10.1) (p185erbB2) (Proto-oncogene c-ErbB-2) (Proto-oncogene Neu) (Tyrosine kinase-type cell surface receptor HER2) (Metastatic lymph node gene 19 protein) (MLN 19) (CD antigen CD340) 2.407 2 TOP1M_HUMAN DNA topoisomerase I, mitochondrial (TOP1mt) (EC 5.99.1.2) 2.407 5 TOP1_HUMAN DNA topoisomerase 1 (EC 5.99.1.2) (DNA topoisomerase I) 2.379 1 O14659_HUMAN nil 2.379 3 PUR2_HUMAN Trifunctional purine biosynthetic protein adenosine-3 [Includes: Phosphoribosylamine--glycine ligase (EC 6.3.4.13) (Glycinamide ribonucleotide synthetase) (GARS) (Phosphoribosylglycinamide synthetase), Phosphoribosylformylglycinamidine cyclo-ligase (EC 6.3.3.1) (Phosphoribosyl-aminoimidazole synthetase) (AIR synthase) (AIRS), Phosphoribosylglycinamide formyltransferase (EC 2.1.2.2) (5'-phosphoribosylglycinamide transformylase) (GAR transformylase) (GART)] 2.364 8 PA24A_HUMAN Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase), Lysophospholipase (EC 3.1.1.5)] 2.295 2 P4HA2_HUMAN Prolyl 4-hydroxylase subunit alpha-2 (4-PH alpha-2) (EC 1.14.11.2) (Procollagen-proline,2-oxoglutarate-4-dioxygenase subunit alpha-2) 2.295 4 P4HA1_HUMAN Prolyl 4-hydroxylase subunit alpha-1 (4-PH alpha-1) (EC 1.14.11.2) (Procollagen-proline,2-oxoglutarate-4-dioxygenase subunit alpha-1) 2.234 2 PON1_HUMAN Serum paraoxonase/arylesterase 1 (PON 1) (EC 3.1.1.2) (EC 3.1.8.1) (Serum aryldialkylphosphatase 1) (Aromatic esterase 1) (A-esterase 1) (K-45) 2.156 1 ITK_HUMAN Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) (T-cell-specific kinase) (Tyrosine-protein kinase Lyk) (Kinase EMT) 2.156 1 BTK_HUMAN Tyrosine-protein kinase BTK (EC 2.7.10.2) (Bruton tyrosine kinase) (Agammaglobulinaemia tyrosine kinase) (ATK) (B-cell progenitor kinase) (BPK) 2.147 7 LCK_HUMAN Tyrosine-protein kinase Lck (EC 2.7.10.2) (Proto-oncogene Lck) (Lymphocyte cell-specific protein-tyrosine kinase) (p56-LCK) (LSK) (T cell-specific protein-tyrosine kinase) 2.147 1 FYN_HUMAN Tyrosine-protein kinase Fyn (EC 2.7.10.2) (Proto-oncogene c-Fyn) (p59-Fyn) (Proto-oncogene Syn) (SLK) 2.147 6 SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (EC 2.7.10.2) (Proto-oncogene c-Src) (pp60c-src) (p60-Src) 2.147 1 YES_HUMAN Proto-oncogene tyrosine-protein kinase Yes (EC 2.7.10.2) (Proto-oncogene c-Yes) (p61-Yes) 2.147 3 HCK_HUMAN Tyrosine-protein kinase HCK (EC 2.7.10.2) (Hemopoietic cell kinase) (p59-HCK/p60-HCK) 2.147 1 CSK_HUMAN Tyrosine-protein kinase CSK (EC 2.7.10.2) (C-Src kinase) (Protein-tyrosine kinase CYL) 2.075 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 2.075 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 2.053 1 EGLN1_HUMAN Egl nine homolog 1 (EC 1.14.11.-) (Hypoxia-inducible factor prolyl hydroxylase 2) (HIF-prolyl hydroxylase 2) (HIF-PH2) (HPH-2) (Prolyl hydroxylase domain-containing protein 2) (PHD2) (SM-20) 2.048 3 TRFL_HUMAN Lactotransferrin (Lactoferrin) (EC 3.4.21.-) (Talalactoferrin) [Cleaved into: Kaliocin-1, Lactoferroxin-A, Lactoferroxin-B, Lactoferroxin-C] 2.048 3 TRFE_HUMAN Serotransferrin (Transferrin) (Siderophilin) (Beta-1 metal-binding globulin) 2.039 1 DGKD_HUMAN Diacylglycerol kinase delta (DAG kinase delta) (EC 2.7.1.107) (Diglyceride kinase delta) (DGK-delta) (130 kDa diacylglycerol kinase) 2.035 6 PPCKC_HUMAN nil 2.023 4 CACB1_HUMAN Voltage-dependent L-type calcium channel subunit beta-1 (CAB1) (Calcium channel voltage-dependent subunit beta 1) 2.023 1 CACB4_HUMAN Voltage-dependent L-type calcium channel subunit beta-4 (CAB4) (Calcium channel voltage-dependent subunit beta 4) 2.023 1 CACB3_HUMAN Voltage-dependent L-type calcium channel subunit beta-3 (CAB3) (Calcium channel voltage-dependent subunit beta 3) 2.023 2 CACB2_HUMAN Voltage-dependent L-type calcium channel subunit beta-2 (CAB2) (Calcium channel voltage-dependent subunit beta 2) (Lambert-Eaton myasthenic syndrome antigen B) (MYSB) 2.008 1 DDX6_HUMAN Probable ATP-dependent RNA helicase DDX6 (EC 3.6.1.-) (DEAD box protein 6) (ATP-dependent RNA helicase p54) (Oncogene RCK) 1.931 6 MMP9_HUMAN Matrix metalloproteinase-9 (MMP-9) (EC 3.4.24.35) (92 kDa type IV collagenase) (92 kDa gelatinase) (Gelatinase B) (GELB) [Cleaved into: 67 kDa matrix metalloproteinase-9, 82 kDa matrix metalloproteinase-9] 1.931 3 MMP2_HUMAN 72 kDa type IV collagenase (EC 3.4.24.24) (72 kDa gelatinase) (Matrix metalloproteinase-2) (MMP-2) (Gelatinase A) (TBE-1) [Cleaved into: PEX] 1.9 6 FPPS_HUMAN Farnesyl pyrophosphate synthase (FPP synthase) (FPS) (Farnesyl diphosphate synthase) [Includes: Dimethylallyltranstransferase (EC 2.5.1.1), Geranyltranstransferase (EC 2.5.1.10)] 1.861 1 NOS1_HUMAN Nitric oxide synthase, brain (EC 1.14.13.39) (bNOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Constitutive NOS) (NC-NOS) 1.858 1 CYB_HUMAN Cytochrome b (Ubiquinol-cytochrome-c reductase complex cytochrome b subunit) (Cytochrome b-c1 complex subunit 3) (Complex III subunit 3) (Complex III subunit III) 1.84 9 PYRD_HUMAN Dihydroorotate dehydrogenase, mitochondrial (DHOdehase) (EC 1.3.5.2) (Dihydroorotate oxidase) 1.82 1 DNL1_HUMAN nil 1.815 5 ADHX_HUMAN Alcohol dehydrogenase class-3 (EC 1.1.1.1) (Alcohol dehydrogenase class-III) (Alcohol dehydrogenase 5) (Alcohol dehydrogenase class chi chain) (S-(hydroxymethyl)glutathione dehydrogenase) (EC 1.1.1.284) (Glutathione-dependent formaldehyde dehydrogenase) (GSH-FDH) (FALDH) (FDH) (EC 1.1.1.-) 1.815 1 ADH4_HUMAN Alcohol dehydrogenase 4 (EC 1.1.1.1) (Alcohol dehydrogenase class II pi chain) 1.815 3 QOR_HUMAN Quinone oxidoreductase (EC 1.6.5.5) (NADPH:quinone reductase) (Zeta-crystallin) 1.815 3 DHSO_HUMAN Sorbitol dehydrogenase (EC 1.1.1.14) (L-iditol 2-dehydrogenase) 1.815 4 ADH1G_HUMAN Alcohol dehydrogenase 1C (EC 1.1.1.1) (Alcohol dehydrogenase subunit gamma) 1.815 5 ADH1A_HUMAN Alcohol dehydrogenase 1A (EC 1.1.1.1) (Alcohol dehydrogenase subunit alpha) 1.815 7 ADH1B_HUMAN Alcohol dehydrogenase 1B (EC 1.1.1.1) (Alcohol dehydrogenase subunit beta) 1.815 4 ADH7_HUMAN Alcohol dehydrogenase class 4 mu/sigma chain (EC 1.1.1.1) (Alcohol dehydrogenase class IV mu/sigma chain) (Retinol dehydrogenase) (Gastric alcohol dehydrogenase) 1.797 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 1.791 2 B3GA1_HUMAN Galactosylgalactosylxylosylprotein 3-beta-glucuronosyltransferase 1 (EC 2.4.1.135) (Beta-1,3-glucuronyltransferase 1) (Glucuronosyltransferase P) (GlcAT-P) (UDP-GlcUA:glycoprotein beta-1,3-glucuronyltransferase) (GlcUAT-P) 1.791 2 B3GA3_HUMAN Galactosylgalactosylxylosylprotein 3-beta-glucuronosyltransferase 3 (EC 2.4.1.135) (Beta-1,3-glucuronyltransferase 3) (Glucuronosyltransferase I) (GlcAT-I) (UDP-GlcUA:Gal beta-1,3-Gal-R glucuronyltransferase) (GlcUAT-I) 1.776 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 1.761 1 APOB_HUMAN Apolipoprotein B-100 (Apo B-100) [Cleaved into: Apolipoprotein B-48 (Apo B-48)] 1.74 3 CRP_HUMAN C-reactive protein [Cleaved into: C-reactive protein(1-205)] 1.74 2 SAMP_HUMAN Serum amyloid P-component (SAP) (9.5S alpha-1-glycoprotein) [Cleaved into: Serum amyloid P-component(1-203)] 1.677 2 DOPO_HUMAN Dopamine beta-hydroxylase (EC 1.14.17.1) (Dopamine beta-monooxygenase) [Cleaved into: Soluble dopamine beta-hydroxylase] #### component 47: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.191 1 SUB324 P-H 0.191 1 SUB95 >= 1 Au 0.147 33 SUB293 C-P 0.143 80 SUB688 O=C-C-C-C=O 0.124 13 SUB119 >= 1 saturated or aromatic heteroatom-containing ring size 3 0.109 3 SUB411 P(~C)(~C) 0.103 253 SUB433 C(-C)(-C)(=O) 0.1 2 SUB118 >= 1 saturated or aromatic nitrogen-containing ring size 3 0.099 31 SUB263 >= 4 hetero-aromatic rings 0.097 189 SUB262 >= 4 aromatic rings 0.097 9 SUB349 C(~C)(~H)(~P) 0.091 4 SUB123 >= 2 any ring size 3 0.088 3 SUB126 >= 2 saturated or aromatic heteroatom-containing ring size 3 0.087 14 SUB677 N#C-C-C-C 0.086 70 SUB32 >= 2 P 0.086 51 SUB18 >= 8 N 0.084 17 SUB410 O(:C)(:C) 0.079 1787 SUB333 C(~C)(~C) 0.079 1793 SUB11 >= 4 C 0.079 4 SUB584 Cl-C:C-O-C 0.078 37 SUB116 >= 1 any ring size 3 0.074 119 SUB717 Cc1ccc(N)cc1 0.074 53 SUB806 OC1CC(N)CCC1 0.072 94 SUB762 Oc1c(O)cccc1 0.071 1 SUB125 >= 2 saturated or aromatic nitrogen-containing ring size 3 0.071 67 SUB626 O=C-C:C-O 0.07 622 SUB503 N-C=C-[#1] 0.068 79 SUB489 N-C=N-[#1] 0.067 96 SUB545 O-C:C-O 0.066 165 SUB780 CC1CCC(N)CC1 0.065 79 SUB576 O-C-C:C-O 0.064 1843 SUB10 >= 2 C 0.063 48 SUB741 Oc1cc(O)ccc1 0.063 48 SUB654 O-C:C:C-O 0.063 384 SUB673 O=C-C=C-[#1] 0.062 36 SUB814 NC1CC(Cl)CCC1 0.062 36 SUB751 Nc1cc(Cl)ccc1 0.061 1834 SUB1 >= 4 H 0.06 15 SUB552 Cl-C-C-O 0.06 59 SUB781 CC1CCC(Cl)CC1 0.06 1836 SUB285 C-C 0.06 53 SUB722 Oc1ccc(N)cc1 0.059 57 SUB589 O=C-C-C=O 0.059 152 SUB251 >= 1 saturated or aromatic nitrogen-containing ring size 10 0.057 20 SUB569 N#C-C-C 0.057 119 SUB401 N(~H)(:C)(:C) 0.057 12 SUB828 OC1C(Cl)CCCC1 0.056 13 SUB467 N#C-C=C 0.056 21 SUB430 C(#N)(-C) 0.055 296 SUB578 C:C-N-C:C 0.055 62 SUB158 >= 3 any ring size 5 0.055 765 SUB393 N(~C)(~C)(~H) 0.054 67 SUB653 O-C:C:C-N 0.054 228 SUB616 N-C-C-O-C 0.054 47 SUB743 Oc1cc(N)ccc1 0.054 54 SUB718 Cc1ccc(Cl)cc1 0.054 88 SUB365 C(~F)(:C) 0.053 61 SUB785 OC1CCC(N)CC1 0.052 8 SUB765 Oc1c(Cl)cccc1 0.052 8 SUB506 Cl-C:C-O 0.051 3 SUB650 O=N-C:C-O 0.051 1106 SUB300 N-H 0.051 14 SUB707 O=C-C-C-C-C(=O)-C 0.051 74 SUB631 O-C:C-O-C 0.051 49 SUB161 >= 3 saturated or aromatic heteroatom-containing ring size 5 0.05 673 SUB642 O-C-C-C=C 0.049 25 SUB420 C#N 0.049 129 SUB183 >= 1 unsaturated non-aromatic carbon-only ring size 6 0.048 120 SUB825 OC1C(O)CCCC1 0.048 1070 SUB394 N(~C)(~H) 0.047 484 SUB499 O-C=C-C 0.047 575 SUB547 N-C:C-[#1] 0.046 314 SUB603 O=C-C-N-C 0.046 37 SUB771 Nc1c(N)cccc1 0.046 20 SUB26 >= 4 F 0.046 27 SUB519 O=C-N-N 0.046 37 SUB834 NC1C(N)CCCC1 0.045 23 SUB636 N-N-C-N-[#1] 0.043 22 SUB362 C(~Cl)(~H) 0.043 99 SUB35 >= 2 S 0.043 1373 SUB334 C(~C)(~C)(~C) 0.042 25 SUB168 >= 4 saturated or aromatic heteroatom-containing ring size 5 0.042 32 SUB165 >= 4 any ring size 5 0.042 813 SUB21 >= 4 O 0.042 201 SUB704 O-C-C-C-C-C(N)-C 0.041 21 SUB344 C(~C)(~Cl)(~H) 0.041 1837 SUB284 C-H 0.04 182 SUB252 >= 1 saturated or aromatic heteroatom-containing ring size 10 0.04 387 SUB294 C-S 0.039 205 SUB621 C:C-O-C-C 0.039 688 SUB187 >= 2 saturated or aromatic carbon-only ring size 6 0.039 21 SUB461 C-C-C#C 0.039 205 SUB633 C-C-O-C:C 0.038 87 SUB651 O=C-N-C=O 0.038 150 SUB687 O=C-C-C-C-O 0.038 208 SUB369 C(~H)(~S) 0.037 357 SUB522 C:N-C-[#1] 0.037 125 SUB261 >= 3 hetero-aromatic rings 0.036 1 SUB197 >= 3 unsaturated non-aromatic carbon-only ring size 6 0.036 591 SUB549 O-C-C:C # positive weight on protein domain 0.233 2 PF02525 Flavodoxin-like fold 0.206 1 PF12179 I-kappa-kinase-beta NEMO binding domain 0.205 1 PF08534 Redoxin 0.155 2 PF00989 PAS fold 0.152 4 PF00757 Furin-like cysteine rich region 0.152 4 PF01030 Receptor L domain 0.135 1 PF00348 Polyprenyl synthetase 0.135 1 PF02161 Progesterone receptor 0.133 3 PF00027 Cyclic nucleotide-binding domain 0.122 1 PF00557 Metallopeptidase family M24 0.113 1 PF01596 O-methyltransferase 0.103 1 PF12497 Estrogen receptor beta 0.1 1 PF08983 Domain of unknown function (DUF1856), 0.099 2 PF00305 Lipoxygenase 0.096 3 PF00656 Caspase domain 0.092 4 PF00042 Globin 0.085 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.084 3 PF00102 Protein-tyrosine phosphatase 0.079 2 PF07884 Vitamin K epoxide reductase family 0.077 1 PF00186 Dihydrofolate reductase 0.076 3 PF02852 Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain 0.069 4 PF00070 Pyridine nucleotide-disulphide oxidoreductase 0.069 5 PF07992 Pyridine nucleotide-disulphide oxidoreductase 0.068 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.068 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.068 4 PF01477 PLAT/LH2 domain 0.065 2 PF00191 Annexin 0.064 3 PF00156 Phosphoribosyl transferase domain 0.061 1 PF00109 Beta-ketoacyl synthase, N-terminal domain 0.061 1 PF02801 Beta-ketoacyl synthase, C-terminal domain 0.061 2 PF00273 Serum albumin family 0.061 1 PF00975 Thioesterase domain 0.061 1 PF08659 KR domain 0.061 1 PF00698 Acyl transferase domain 0.057 13 PF03171 2OG-Fe(II), oxygenase superfamily 0.056 1 PF01208 Uroporphyrinogen decarboxylase (URO-D), 0.056 2 PF01180 Dihydroorotate dehydrogenase 0.055 3 PF02793 Hormone receptor domain 0.055 3 PF00002 7 transmembrane receptor (Secretin family), 0.05 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.049 2 PF00622 SPRY domain 0.044 5 PF00571 CBS domain 0.042 1 PF02758 PAAD/DAPIN/Pyrin domain 0.041 4 PF00709 Adenylosuccinate synthetase 0.04 1 PF01734 Patatin-like phospholipase 0.04 2 PF00068 Phospholipase A2 0.04 1 PF10397 Adenylosuccinate lyase C-terminus 0.04 1 PF02159 Oestrogen receptor 0.039 1 PF07966 A1 Propeptide 0.039 2 PF00645 Poly(ADP-ribose), polymerase and DNA-Ligase Zn-finger region 0.038 3 PF00310 Glutamine amidotransferases class-II 0.037 1 PF08063 PADR1 (NUC008), domain 0.037 1 PF05406 WGR domain 0.037 1 PF00644 Poly(ADP-ribose), polymerase catalytic domain 0.037 1 PF00533 BRCA1 C Terminus (BRCT), domain 0.037 1 PF02877 Poly(ADP-ribose), polymerase, regulatory domain 0.037 3 PF08403 Amino acid permease N-terminal 0.036 1 PF00976 Corticotropin ACTH domain 0.036 2 PF01126 Heme oxygenase 0.036 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.036 1 PF00958 GMP synthase C terminal domain 0.036 3 PF00183 Hsp90 protein 0.036 2 PF02214 K+ channel tetramerisation domain 0.036 1 PF08035 Opioids neuropeptide 0.035 2 PF00792 Phosphoinositide 3-kinase C2 0.035 2 PF00794 PI3-kinase family, ras-binding domain 0.035 1 PF06374 NADH-ubiquinone oxidoreductase subunit b14.5b (NDUFC2), 0.035 2 PF00613 Phosphoinositide 3-kinase family, accessory domain (PIK domain), 0.034 2 PF02668 Taurine catabolism dioxygenase TauD, TfdA family 0.033 1 PF00212 Atrial natriuretic peptide 0.033 1 PF03508 Gap junction alpha-1 protein (Cx43), 0.033 1 PF00340 Interleukin-1 / 18 0.033 1 PF00029 Connexin 0.033 1 PF10582 Gap junction channel protein cysteine-rich domain 0.033 1 PF02394 Interleukin-1 propeptide 0.032 2 PF01082 Copper type II ascorbate-dependent monooxygenase, N-terminal domain 0.032 3 PF00057 Low-density lipoprotein receptor domain class A 0.031 3 PF00550 Phosphopantetheine attachment site 0.031 1 PF03351 DOMON domain 0.031 1 PF00328 Histidine acid phosphatase 0.03 1 PF05652 Scavenger mRNA decapping enzyme (DcpS), N-terminal 0.03 1 PF02155 Glucocorticoid receptor 0.029 10 PF07645 Calcium-binding EGF domain 0.029 3 PF00454 Phosphatidylinositol 3- and 4-kinase 0.029 2 PF09279 Phosphoinositide-specific phospholipase C, efhand-like 0.029 1 PF03062 MBOAT family 0.029 2 PF00388 Phosphatidylinositol-specific phospholipase C, X domain 0.029 2 PF00675 Insulinase (Peptidase family M16), 0.029 2 PF05193 Peptidase M16 inactive domain 0.029 3 PF00462 Glutaredoxin 0.029 2 PF00387 Phosphatidylinositol-specific phospholipase C, Y domain 0.028 1 PF01365 RIH domain 0.028 1 PF06459 Ryanodine Receptor TM 4-6 0.028 1 PF08709 Inositol 1,4,5-trisphosphate/ryanodine receptor 0.028 1 PF09379 FERM N-terminal domain 0.028 1 PF08736 FERM adjacent (FA), 0.028 1 PF00377 Prion/Doppel alpha-helical domain 0.028 1 PF08454 RyR and IP3R Homology associated 0.028 1 PF02026 RyR domain 0.028 1 PF09380 FERM C-terminal PH-like domain # high scoring drugs 21.87 3 6333901 gold(1+); 3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-thiolate; triethylphosphonium 13.617 1 394347 2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methyl-1,4-benzoquinone 10.753 2 208908 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine 7.817 1 448572 2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide 6.738 1 4369477 2-(3,5-dichloro-4-hydroxyperoxy-anilino)benzoic acid 6.544 1 1667 5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methyl-indole-4,7-dione 6.467 2 31304 rotoxinum 6.407 1 5281081 (E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-diethyl-prop-2-enamide 5.887 3 30668 2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole 5.593 1 123631 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine 5.325 1 5281518 (2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxo-deca-2,4,6,8-tetraenoic acid 4.988 5 3341 6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol 4.897 1 2165 4-[(7-chloro-4-quinolyl)amino]-2-(diethylaminomethyl)phenol 4.884 1 176870 N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine 4.842 2 656583 lostane 4.752 3 56069 (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-propanamide 4.68 0 97032 2,6-dichloro-4-(3,5-dichloro-4-hydroxy-phenyl)phenol 4.677 1 104799 1-(2-chloroethyl)-3-(1-diethoxyphosphorylethyl)-1-nitroso-urea 4.612 1 444451 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate 4.598 1 447815 5-methyl-6-[(3,4,5-trimethoxy-N-methyl-anilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 4.585 1 16133850 IPARATIDE 4.526 1 5583 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine 4.498 1 28517 (2R,3S)-3-nona-4,7-dienoyloxirane-2-carboxamide 4.379 1 7245 2-chlorophenol 4.279 1 3711 3-[3-(2-amino-2-oxo-ethyl)-1-benzyl-2-methyl-indol-5-yl]oxypropylphosphonic acid 4.265 4 6167 N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide 4.241 1 5478838 (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxy-phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid 4.239 1 57166 3-[7-[1-[1-[8,12-bis(2-carboxyethyl)-17-(1-hydroxyethyl)-3,7,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-12-(1-hydroxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid 4.207 1 47725 N-[2-[[2-[[2-[[2-[[1-(tert-butoxymethyl)-2-[[1-[[4-guanidino-1-[2-(ureidocarbamoyl)pyrrolidine-1-carbonyl]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 4.183 1 4369524 5-(4,4-dimethyl-2-thioxo-1H-3,1-benzoxazin-6-yl)-1-methyl-pyrrole-2-carbonitrile 4.158 1 16129617 racosactide 4.13 3 4893 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2-furyl)methanone 4.128 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 4.116 1 1714 6,7-dimethoxy-N-(3-methylsulfanylphenyl)quinazolin-4-amine 4.104 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 4.077 1 5687 3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol 4.074 6 237 N4-(6-chloro-2-methoxy-acridin-9-yl)-N1,N1-diethyl-pentane-1,4-diamine 4.07 1 16132441 irudin 3.91 2 55891 (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxy-propoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid 3.899 2 36523 N-[2-[[2-[[2-[[2-[[2-[[1-[[1-[2-[(2-amino-2-oxo-ethyl)carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 3.899 1 3911 N-[2-[[2-[[2-[[2-[[1-[[1-[[1-[2-(ethylcarbamoyl)pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 3.775 1 4908 N4-(6-methoxy-8-quinolyl)pentane-1,4-diamine 3.747 2 68873 spirenone 3.597 1 16129616 calcin 3.587 2 123620 (9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 3.488 6 5281021 (2Z,4S,4aS,5aR,12aS)-2-[amino(hydroxy)methylene]-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione 3.452 2 4168 4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxy-benzamide 3.403 1 657038 3-(4-chlorophenyl)quinoxaline-5-carboxamide 3.396 4 3278 2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid 3.372 10 2585 1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol 3.295 15 2520 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-pentanenitrile 3.279 1 71306 7-(4-aminobutyl)-N-[2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-16-[(2-amino-3-phenyl-propanoyl)amino]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-4-isopropyl-3,6,9,12,15-pentaoxo-18,19-dithia-2,5,8,11,14-pentazacycloicosane-1-carboxamide 3.269 1 4369413 [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate 3.237 1 5280343 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one 3.221 3 65513 2-(1H-imidazol-5-yl)ethanamine; phosphoric acid 3.145 1 4369491 9-hydroxy-4-phenyl-6H-pyrrolo[3,4-c]carbazole-1,3-dione 3.103 1 5289086 (2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexanone 3.099 3 2092 N-[3-[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]propyl]tetrahydrofuran-2-carboxamide 3.042 2 72281 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one 3.04 1 4470790 5-methoxy-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione 3.038 9 3281 1-chloro-3-ethyl-pent-1-en-4-yn-3-ol 2.982 7 6324770 (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5,6-dihydroxy-indolin-1-ium-2-carboxylate 2.97 2 4197 6-methyl-2-oxo-5-(4-pyridyl)-1H-pyridine-3-carbonitrile 2.97 3 216239 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-pyridine-2-carboxamide 2.93 1 16130199 uvirtide 2.912 1 32681 (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)acryloyl]oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]b-carboline-1-carboxylic acid methyl ester 2.904 3 72081 (2S)-1-[(1R,4S,7S,10S,13S,16R)-16-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-4-(2-amino-2-oxo-ethyl)-7-(3-amino-3-oxo-propyl)-10-benzyl-13-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-18,19-dithia-2,5,8,11,14-pentazacycloicosane-1-carbonyl]-N-[(1S)-5-amino-1-[(2-amino-2-oxo-ethyl)carbamoyl]pentyl]pyrrolidine-2-carboxamide 2.886 1 2789 8-chloro-5-methyl-1-phenyl-1,5-benzodiazepine-2,4-dione 2.867 2 2088 (4-amino-1-hydroxy-1-phosphono-butyl)phosphonic acid 2.828 1 114935 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid 2.828 1 68271 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid 2.823 1 5353990 (2Z)-2-[amino(hydroxy)methylene]-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione 2.813 2 2952 1-[[5-(4-nitrophenyl)-2-furyl]methyleneamino]imidazolidine-2,4-dione 2.792 2 3899 5-methyl-N-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxamide 2.785 2 439302 (2S)-1-[(1R,4S,7S,10S,13S,16R)-16-amino-4-(2-amino-2-oxo-ethyl)-7-(3-amino-3-oxo-propyl)-13-[(4-hydroxyphenyl)methyl]-10-[(1S)-1-methylpropyl]-3,6,9,12,15-pentaoxo-18,19-dithia-2,5,8,11,14-pentazacycloicosane-1-carbonyl]-N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide 2.779 1 1550 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide 2.763 13 5288537 3-[18-(2-carboxyethyl)-8-ethyl-3,12,13,17-tetramethyl-7-vinyl-21,22-dihydroporphyrin-2-yl]propanoic acid 2.748 1 6858209 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl]oxy-hydroxy-phosphoryl]methyl]phosphinic acid 2.719 4 2719 N4-(7-chloro-4-quinolyl)-N1,N1-diethyl-pentane-1,4-diamine 2.717 1 124992 (2S)-2-amino-5-[(2-phosphonoacetyl)amino]pentanoic acid 2.716 1 447994 5-[2-fluoro-5-[(E)-3-(3-hydroxy-2-methoxycarbonyl-phenoxy)prop-1-enyl]phenyl]isoxazole-3-carboxylic acid 2.683 1 6447131 ecrolimus 2.677 1 5289247 (5Z)-5-(quinoxalin-6-ylmethylene)thiazolidine-2,4-dione 2.67 3 2157 (2-butylbenzofuran-3-yl)-[4-(2-diethylaminoethyloxy)-3,5-diiodo-phenyl]methanone 2.635 1 445383 5-chloro-N-[2-[2-[2-[(5-chloro-1H-indole-2-carbonyl)amino]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide 2.635 3 71329 N-[4-[2-[2-[4-(methanesulfonamido)phenyl]ethyl-methyl-amino]ethoxy]phenyl]methanesulfonamide 2.633 1 5770 (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-(3,4,5-trimethoxybenzoyl)oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]b-carboline-1-carboxylic acid methyl ester 2.613 1 447229 N6-methyl-N6-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine 2.612 1 72271 7-Hydroxystaurosporine 2.607 3 3157 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-2-yl)methanone 2.594 1 71715 (2S)-1-[(1R,4S,7S,10S,13S)-4-(2-amino-2-oxo-ethyl)-7-(3-amino-3-oxo-propyl)-13-[(4-hydroxyphenyl)methyl]-14-methyl-10-[(1S)-1-methylpropyl]-3,6,9,12,15-pentaoxo-19-thia-2,5,8,11,14-pentazacycloicosane-1-carbonyl]-N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide 2.586 1 2756 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine 2.583 1 5287475 3-(3,8,13-trimethyl-20-phenyl-7,12-divinyl-23,24-dihydroporphyrin-2-yl)propanoic acid 2.532 1 449123 adin 2.53 1 449146 2,3-dihydroxybenzamide 2.521 1 3022 dibenzofuran-4,6-dicarboxylic acid 2.519 3 4679 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole 2.491 3 5401 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-tetrahydrofuran-2-yl-methanone 2.488 1 4674 (3-amino-1-hydroxy-1-phosphono-propyl)phosphonic acid 2.482 3 4594 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole # high scoring proteins 12.239 3 FAS_HUMAN Fatty acid synthase (EC 2.3.1.85) [Includes: [Acyl-carrier-protein] S-acetyltransferase (EC 2.3.1.38), [Acyl-carrier-protein] S-malonyltransferase (EC 2.3.1.39), 3-oxoacyl-[acyl-carrier-protein] synthase (EC 2.3.1.41), 3-oxoacyl-[acyl-carrier-protein] reductase (EC 1.1.1.100), 3-hydroxypalmitoyl-[acyl-carrier-protein] dehydratase (EC 4.2.1.61), Enoyl-[acyl-carrier-protein] reductase (EC 1.3.1.10), Oleoyl-[acyl-carrier-protein] hydrolase (EC 3.1.2.14)] 8.177 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 7.824 3 PRDX5_HUMAN Peroxiredoxin-5, mitochondrial (EC 1.11.1.15) (Peroxiredoxin V) (Prx-V) (Peroxisomal antioxidant enzyme) (PLP) (Thioredoxin reductase) (Thioredoxin peroxidase PMP20) (Antioxidant enzyme B166) (AOEB166) (TPx type VI) (Liver tissue 2D-page spot 71B) (Alu corepressor 1) 7.821 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 7.665 2 IKKB_HUMAN Inhibitor of nuclear factor kappa-B kinase subunit beta (I-kappa-B-kinase beta) (IkBKB) (IKK-beta) (IKK-B) (EC 2.7.11.10) (I-kappa-B kinase 2) (IKK2) (Nuclear factor NF-kappa-B inhibitor kinase beta) (NFKBIKB) 7.261 1 KCNH6_HUMAN Potassium voltage-gated channel subfamily H member 6 (Voltage-gated potassium channel subunit Kv11.2) (Ether-a-go-go-related gene potassium channel 2) (Ether-a-go-go-related protein 2) (Eag-related protein 2) (ERG-2) (hERG-2) (hERG2) 7.261 15 KCNH2_HUMAN Potassium voltage-gated channel subfamily H member 2 (Voltage-gated potassium channel subunit Kv11.1) (Ether-a-go-go-related gene potassium channel 1) (Ether-a-go-go-related protein 1) (Eag-related protein 1) (ERG-1) (hERG-1) (hERG1) (H-ERG) (Eag homolog) 6.273 8 NQO1_HUMAN NAD(P)H dehydrogenase [quinone] 1 (EC 1.6.5.2) (Quinone reductase 1) (QR1) (NAD(P)H:quinone oxidoreductase 1) (DT-diaphorase) (DTD) (Azoreductase) (Phylloquinone reductase) (Menadione reductase) 6.273 4 NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (EC 1.10.99.2) (NRH dehydrogenase [quinone] 2) (NRH:quinone oxidoreductase 2) (Quinone reductase 2) (QR2) 5.808 5 EGFR_HUMAN Epidermal growth factor receptor (EC 2.7.10.1) (Receptor tyrosine-protein kinase erbB-1) (Proto-oncogene c-ErbB-1) 5.808 2 ERBB2_HUMAN Receptor tyrosine-protein kinase erbB-2 (EC 2.7.10.1) (p185erbB2) (Proto-oncogene c-ErbB-2) (Proto-oncogene Neu) (Tyrosine kinase-type cell surface receptor HER2) (Metastatic lymph node gene 19 protein) (MLN 19) (CD antigen CD340) 5.533 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 5.288 1 INSR_HUMAN Insulin receptor (IR) (EC 2.7.10.1) (CD antigen CD220) [Cleaved into: Insulin receptor subunit alpha, Insulin receptor subunit beta] 5.288 3 IGF1R_HUMAN Insulin-like growth factor 1 receptor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD antigen CD221) [Cleaved into: Insulin-like growth factor 1 receptor alpha chain, Insulin-like growth factor 1 receptor beta chain] 5.151 6 FPPS_HUMAN Farnesyl pyrophosphate synthase (FPP synthase) (FPS) (Farnesyl diphosphate synthase) [Includes: Dimethylallyltranstransferase (EC 2.5.1.1), Geranyltranstransferase (EC 2.5.1.10)] 4.811 1 TRXR1_HUMAN Thioredoxin reductase 1, cytoplasmic (TR) (EC 1.8.1.9) (Thioredoxin reductase TR1) (KM-102-derived reductase-like factor) (Gene associated with retinoic and interferon-induced mortality 12 protein) (Gene associated with retinoic and IFN-induced mortality 12 protein) (GRIM-12) 4.678 9 AMPM2_HUMAN Methionine aminopeptidase 2 (MetAP 2) (MAP 2) (EC 3.4.11.18) (Peptidase M 2) (Initiation factor 2-associated 67 kDa glycoprotein) (p67eIF2) (p67) 4.315 3 COMT_HUMAN Catechol O-methyltransferase (EC 2.1.1.6) 4.164 1 DLDH_HUMAN Dihydrolipoyl dehydrogenase, mitochondrial (EC 1.8.1.4) (Dihydrolipoamide dehydrogenase) (Glycine cleavage system L protein) 4.164 10 GSHR_HUMAN Glutathione reductase, mitochondrial (GRase) (GR) (EC 1.8.1.7) 4.116 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 3.973 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 3.973 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 3.799 1 CXA1_HUMAN Gap junction alpha-1 protein (Connexin-43) (Cx43) (Gap junction 43 kDa heart protein) 3.725 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 3.662 1 A2MG_HUMAN Alpha-2-macroglobulin (Alpha-2-M) (C3 and PZP-like alpha-2-macroglobulin domain-containing protein 5) 3.627 1 P3C2A_HUMAN Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha (PtdIns-3-kinase C2 subunit alpha) (PI3K-C2-alpha) (EC 2.7.1.154) (Phosphoinositide 3-kinase-C2-alpha) 3.523 1 KCNH7_HUMAN Potassium voltage-gated channel subfamily H member 7 (Voltage-gated potassium channel subunit Kv11.3) (Ether-a-go-go-related gene potassium channel 3) (Ether-a-go-go-related protein 3) (Eag-related protein 3) (ERG-3) (hERG-3) 3.444 2 PK3CG_HUMAN Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (PtdIns-3-kinase subunit gamma) (PI3-kinase subunit gamma) (PI3K-gamma) (EC 2.7.1.153) (Phosphatidylinositol-4,5-bisphosphate 3-kinase 110 kDa catalytic subunit gamma) (PtdIns-3-kinase subunit p110-gamma) (p120-PI3K) 3.199 2 PYR1_HUMAN CAD protein [Includes: Glutamine-dependent carbamoyl-phosphate synthase (EC 6.3.5.5), Aspartate carbamoyltransferase (EC 2.1.3.2), Dihydroorotase (EC 3.5.2.3)] 3.194 1 MEFV_HUMAN Pyrin (Marenostrin) 3.152 1 JAD1D_HUMAN nil 3.072 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 2.942 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 2.718 2 DPYD_HUMAN Dihydropyrimidine dehydrogenase [NADP+] (DHPDHase) (DPD) (EC 1.3.1.2) (Dihydrouracil dehydrogenase) (Dihydrothymine dehydrogenase) 2.595 1 SUOX_HUMAN Sulfite oxidase, mitochondrial (EC 1.8.3.1) 2.571 1 Q8N3E9_HUMAN nil 2.571 1 Q15111_HUMAN nil 2.535 2 IL1B_HUMAN Interleukin-1 beta (IL-1 beta) (Catabolin) 2.507 1 AIFM1_HUMAN Apoptosis-inducing factor 1, mitochondrial (EC 1.-.-.-) (Programmed cell death protein 8) 2.464 1 MUC2_HUMAN Mucin-2 (MUC-2) (Intestinal mucin-2) 2.441 2 CASP1_HUMAN Caspase-1 (CASP-1) (EC 3.4.22.36) (Interleukin-1 beta convertase) (IL-1BC) (Interleukin-1 beta-converting enzyme) (IL-1 beta-converting enzyme) (ICE) (p45) [Cleaved into: Caspase-1 subunit p20, Caspase-1 subunit p10] 2.432 1 CALCR_HUMAN Calcitonin receptor (CT-R) 2.432 1 PTHR1_HUMAN nil 2.432 1 GHRHR_HUMAN Growth hormone-releasing hormone receptor (GHRH receptor) (Growth hormone-releasing factor receptor) (GRF receptor) (GRFR) 2.431 1 DNL3_HUMAN nil 2.401 1 MET_HUMAN Hepatocyte growth factor receptor (HGF receptor) (EC 2.7.10.1) (Scatter factor receptor) (SF receptor) (HGF/SF receptor) (Tyrosine-protein kinase Met) (Proto-oncogene c-Met) 2.389 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 2.389 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 2.269 4 PUR1_HUMAN Amidophosphoribosyltransferase (ATase) (EC 2.4.2.14) (Glutamine phosphoribosylpyrophosphate amidotransferase) (GPAT) 2.204 2 TYPH_HUMAN Thymidine phosphorylase (TP) (EC 2.4.2.4) (TdRPase) (Platelet-derived endothelial cell growth factor) (PD-ECGF) (Gliostatin) 2.17 2 PUR8_HUMAN Adenylosuccinate lyase (ASL) (EC 4.3.2.2) (Adenylosuccinase) (ASase) 2.162 2 VKORL_HUMAN Vitamin K epoxide reductase complex subunit 1-like protein 1 (VKORC1-like protein 1) 2.162 6 VKOR1_HUMAN Vitamin K epoxide reductase complex subunit 1 (EC 1.1.4.1) (Vitamin K1 2,3-epoxide reductase subunit 1) 2.157 3 DCUP_HUMAN Uroporphyrinogen decarboxylase (URO-D) (UPD) (EC 4.1.1.37) 2.136 4 CASP3_HUMAN Caspase-3 (CASP-3) (EC 3.4.22.56) (Apopain) (Cysteine protease CPP32) (CPP-32) (Protein Yama) (SREBP cleavage activity 1) (SCA-1) [Cleaved into: Caspase-3 subunit p17, Caspase-3 subunit p12] 2.136 2 CASP7_HUMAN Caspase-7 (CASP-7) (EC 3.4.22.60) (ICE-like apoptotic protease 3) (ICE-LAP3) (Apoptotic protease Mch-3) (CMH-1) [Cleaved into: Caspase-7 subunit p20, Caspase-7 subunit p11] 2.129 3 RENI_HUMAN Renin (EC 3.4.23.15) (Angiotensinogenase) 2.06 2 DOPO_HUMAN Dopamine beta-hydroxylase (EC 1.14.17.1) (Dopamine beta-monooxygenase) [Cleaved into: Soluble dopamine beta-hydroxylase] 1.959 4 GUAA_HUMAN GMP synthase [glutamine-hydrolyzing] (EC 6.3.5.2) (Glutamine amidotransferase) (GMP synthetase) 1.866 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 1.847 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 1.786 1 ANXA3_HUMAN Annexin A3 (Annexin-3) (Annexin III) (Lipocortin III) (Placental anticoagulant protein III) (PAP-III) (35-alpha calcimedin) (Inositol 1,2-cyclic phosphate 2-phosphohydrolase) 1.786 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 1.768 1 NGB_HUMAN Neuroglobin 1.768 1 CYGB_HUMAN Cytoglobin (Histoglobin) (HGb) (Stellate cell activation-associated protein) 1.768 5 HBA_HUMAN Hemoglobin subunit alpha (Hemoglobin alpha chain) (Alpha-globin) 1.768 1 HBB_HUMAN Hemoglobin subunit beta (Hemoglobin beta chain) (Beta-globin) [Cleaved into: LVV-hemorphin-7] 1.655 59 ALBU_HUMAN Serum albumin 1.645 3 GMPR1_HUMAN GMP reductase 1 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 1) (Guanosine monophosphate reductase 1) 1.645 2 GMPR2_HUMAN GMP reductase 2 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 2) (Guanosine monophosphate reductase 2) 1.629 1 PA2G6_HUMAN 85 kDa calcium-independent phospholipase A2 (CaI-PLA2) (iPLA2) (EC 3.1.1.4) (Group VI phospholipase A2) (GVI PLA2) 1.608 3 LDLR_HUMAN Low-density lipoprotein receptor (LDL receptor) 1.608 1 LRP2_HUMAN Low-density lipoprotein receptor-related protein 2 (LRP-2) (Megalin) (Glycoprotein 330) (gp330) 1.579 1 UQCR1_HUMAN nil 1.579 1 IDE_HUMAN Insulin-degrading enzyme (EC 3.4.24.56) (Insulin protease) (Insulinase) (Insulysin) (Abeta-degrading protease) 1.553 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 1.546 9 PYRD_HUMAN Dihydroorotate dehydrogenase, mitochondrial (DHOdehase) (EC 1.3.5.2) (Dihydroorotate oxidase) 1.516 1 PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) (Protein-tyrosine phosphatase 2C) (PTP-2C) (Protein-tyrosine phosphatase 1D) (PTP-1D) (SH-PTP3) (SH-PTP2) (SHP-2) (Shp2) 1.507 1 XDH_HUMAN Xanthine dehydrogenase/oxidase [Includes: Xanthine dehydrogenase (XD) (EC 1.17.1.4), Xanthine oxidase (XO) (EC 1.17.3.2) (Xanthine oxidoreductase)] 1.433 2 APT_HUMAN Adenine phosphoribosyltransferase (APRT) (EC 2.4.2.7) 1.433 3 HPRT_HUMAN Hypoxanthine-guanine phosphoribosyltransferase (HGPRTase) (HGPRT) (EC 2.4.2.8) 1.382 1 DNL1_HUMAN nil 1.376 2 NDUC2_HUMAN NADH dehydrogenase [ubiquinone] 1 subunit C2 (NADH-ubiquinone oxidoreductase subunit B14.5b) (Complex I-B14.5b) (CI-B14.5b) (Human lung cancer oncogene 1 protein) (HLC-1) 1.357 1 SYDM_HUMAN Aspartyl-tRNA synthetase, mitochondrial (EC 6.1.1.12) (Aspartate--tRNA ligase) (AspRS) 1.322 3 NNTM_HUMAN NAD(P) transhydrogenase, mitochondrial (EC 1.6.1.2) (Nicotinamide nucleotide transhydrogenase) (Pyridine nucleotide transhydrogenase) 1.311 1 CYB_HUMAN Cytochrome b (Ubiquinol-cytochrome-c reductase complex cytochrome b subunit) (Cytochrome b-c1 complex subunit 3) (Complex III subunit 3) (Complex III subunit III) 1.304 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 1.304 5 AMYS_HUMAN nil 1.286 2 ANFB_HUMAN Natriuretic peptides B (Gamma-brain natriuretic peptide) [Cleaved into: Brain natriuretic peptide 32 (BNP-32) (BNP(1-32)), BNP(1-30), BNP(1-29), BNP(1-28), BNP(2-31), BNP(3-32), BNP(3-30), BNP(3-29), BNP(4-32), BNP(4-31), BNP(4-30), BNP(4-29), BNP(4-27), BNP(5-32), BNP(5-31), BNP(5-29)] 1.281 4 OTC_HUMAN Ornithine carbamoyltransferase, mitochondrial (EC 2.1.3.3) (Ornithine transcarbamylase) (OTCase) 1.233 2 LIPP_HUMAN Pancreatic triacylglycerol lipase (Pancreatic lipase) (PL) (EC 3.1.1.3) 1.233 3 LIPL_HUMAN Lipoprotein lipase (LPL) (EC 3.1.1.34) 1.226 5 ASNS_HUMAN Asparagine synthetase [glutamine-hydrolyzing] (EC 6.3.5.4) (Glutamine-dependent asparagine synthetase) (Cell cycle control protein TS11) 1.21 4 PPAP_HUMAN Prostatic acid phosphatase (EC 3.1.3.2) 1.194 1 GLRB_HUMAN Glycine receptor subunit beta (Glycine receptor 58 kDa subunit) 1.194 1 GBRR1_HUMAN Gamma-aminobutyric acid receptor subunit rho-1 (GABA(A) receptor subunit rho-1) 1.194 7 GBRA4_HUMAN Gamma-aminobutyric acid receptor subunit alpha-4 (GABA(A) receptor subunit alpha-4) 1.194 8 GBRA3_HUMAN Gamma-aminobutyric acid receptor subunit alpha-3 (GABA(A) receptor subunit alpha-3) 1.194 1 ACHA9_HUMAN Neuronal acetylcholine receptor subunit alpha-9 (Nicotinic acetylcholine receptor subunit alpha-9) (NACHR alpha-9) #### component 48: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.163 1 SUB330 C(~Br)(~H) 0.112 151 SUB31 >= 1 P 0.111 87 SUB651 O=C-N-C=O 0.11 149 SUB457 P(-O)(=O) 0.11 149 SUB426 P=O 0.11 49 SUB23 >= 16 O 0.109 150 SUB315 O-P 0.109 51 SUB18 >= 8 N 0.109 150 SUB412 P(~O)(~O) 0.103 122 SUB408 O(~C)(~P) 0.102 322 SUB4 >= 32 H 0.099 12 SUB867 OC1C(O)CCC1 0.096 70 SUB32 >= 2 P 0.095 32 SUB230 >= 1 saturated or aromatic nitrogen-containing ring size 8 0.094 95 SUB648 O=C-N-C-N 0.093 2 SUB51 >= 1 Mg 0.092 245 SUB22 >= 8 O 0.091 46 SUB231 >= 1 saturated or aromatic heteroatom-containing ring size 8 0.084 164 SUB701 O-C-C-C-C-C-O-C 0.081 7 SUB202 >= 4 saturated or aromatic nitrogen-containing ring size 6 0.081 30 SUB720 Oc1ccc(O)cc1 0.078 747 SUB699 O-C-C-C-C-C-C-C 0.076 78 SUB611 C-O-C-O-C 0.076 206 SUB674 O=C-C=C-N 0.073 1219 SUB375 C(~H)(~H)(~H) 0.073 40 SUB395 N(~C)(~H)(~N) 0.073 208 SUB369 C(~H)(~S) 0.071 418 SUB34 >= 1 S 0.067 131 SUB625 O=C-C:C-N 0.064 3 SUB33 >= 4 P 0.062 269 SUB581 O=C-C-C-N 0.062 1 SUB137 >= 2 any ring size 4 0.062 1 SUB140 >= 2 saturated or aromatic heteroatom-containing ring size 4 0.061 730 SUB693 O=C-C-C-C-C-C 0.059 930 SUB690 O-C-C-C-C-C-C 0.059 387 SUB294 C-S 0.059 6 SUB649 O=N-C:C-N 0.059 182 SUB252 >= 1 saturated or aromatic heteroatom-containing ring size 10 0.058 185 SUB350 C(~C)(~H)(~S) 0.058 272 SUB799 CC1CC(O)CCC1 0.058 79 SUB489 N-C=N-[#1] 0.058 1793 SUB11 >= 4 C 0.057 1592 SUB12 >= 8 C 0.057 679 SUB705 O=C-C-C-C-C-C-C 0.056 15 SUB203 >= 4 saturated or aromatic heteroatom-containing ring size 6 0.055 147 SUB659 C-C-S-C-C 0.055 64 SUB228 >= 1 any ring size 8 0.055 1024 SUB536 O=C-C-C 0.054 290 SUB446 C(-H)(-N)(=C) 0.054 842 SUB685 O=C-C-C-C-C 0.054 1033 SUB697 C-C-C-C-C-C-C-C 0.053 194 SUB736 Cc1cc(O)ccc1 0.052 53 SUB478 N-N-C:C 0.052 190 SUB587 C-S-C-C-C 0.052 131 SUB14 >= 32 C 0.052 1727 SUB2 >= 8 H 0.051 14 SUB167 >= 4 saturated or aromatic nitrogen-containing ring size 5 0.05 14 SUB511 [#1]-N-N-[#1] 0.05 366 SUB354 C(~C)(~S) 0.05 24 SUB750 Nc1cc(N)ccc1 0.049 1501 SUB286 C-N 0.049 1515 SUB15 >= 1 N 0.049 152 SUB251 >= 1 saturated or aromatic nitrogen-containing ring size 10 0.049 25 SUB168 >= 4 saturated or aromatic heteroatom-containing ring size 5 0.048 50 SUB399 N(~H)(~N) 0.048 249 SUB702 O-C-C-C-C-C(O)-C 0.048 54 SUB718 Cc1ccc(Cl)cc1 0.048 44 SUB783 OC1CCC(O)CC1 0.048 32 SUB165 >= 4 any ring size 5 0.046 31 SUB813 NC1CC(N)CCC1 0.045 75 SUB495 O=C-C:N 0.045 59 SUB781 CC1CCC(Cl)CC1 0.045 20 SUB195 >= 3 saturated or aromatic nitrogen-containing ring size 6 0.045 1787 SUB333 C(~C)(~C) 0.044 574 SUB441 C(-C)(-O)(=O) 0.044 1488 SUB352 C(~C)(~N) 0.044 486 SUB336 C(~C)(~C)(~C)(~H) 0.043 3 SUB787 OC1CCC(Br)CC1 0.043 3 SUB724 Oc1ccc(Br)cc1 0.043 440 SUB561 N-C-N-C 0.043 376 SUB691 O-C-C-C-C-C-O 0.042 607 SUB453 C(-O)(=O) 0.041 119 SUB301 N-N 0.04 54 SUB716 Cc1ccc(S)cc1 0.04 8 SUB763 Oc1c(S)cccc1 0.04 168 SUB189 >= 2 saturated or aromatic heteroatom-containing ring size 6 0.04 461 SUB388 C(:C)(:N) 0.04 524 SUB376 C(~N)(~N) 0.04 8 SUB535 S-C:C-O 0.039 190 SUB460 S(=O)(=O) 0.039 179 SUB458 S(-C)(=O) 0.039 206 SUB413 S(~C)(~C) 0.039 11 SUB837 ClC1C(Cl)CCCC1 0.039 910 SUB618 C-C-C-O-[#1] 0.039 11 SUB530 Cl-C-C-Cl 0.039 179 SUB415 S(~C)(~O) 0.039 11 SUB527 Cl-C:C-Cl 0.039 11 SUB774 Clc1c(Cl)cccc1 0.038 178 SUB591 C-C:C-O-[#1] 0.038 37 SUB196 >= 3 saturated or aromatic heteroatom-containing ring size 6 # positive weight on protein domain 0.207 1 PF02223 Thymidylate kinase 0.155 7 PF01007 Inward rectifier potassium channel 0.137 1 PF00348 Polyprenyl synthetase 0.124 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.12 1 PF03530 Calcium-activated SK potassium channel 0.12 1 PF02888 Calmodulin binding domain 0.11 1 PF00186 Dihydrofolate reductase 0.107 8 PF00079 Serpin (serine protease inhibitor), 0.107 4 PF03098 Animal haem peroxidase 0.106 1 PF02159 Oestrogen receptor 0.105 1 PF01735 Lysophospholipase catalytic domain 0.104 3 PF01590 GAF domain 0.101 4 PF07885 Ion channel 0.099 2 PF03414 Glycosyltransferase family 6 0.096 5 PF02785 Biotin carboxylase C-terminal domain 0.094 1 PF05652 Scavenger mRNA decapping enzyme (DcpS), N-terminal 0.09 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.09 5 PF00071 Ras family 0.089 4 PF01039 Carboxyl transferase domain 0.088 1 PF12179 I-kappa-kinase-beta NEMO binding domain 0.088 2 PF08473 Neuronal voltage-dependent calcium channel alpha 2acd 0.088 2 PF02743 Cache domain 0.088 2 PF08399 VWA N-terminal 0.088 1 PF00576 HIUase/Transthyretin family 0.086 6 PF00364 Biotin-requiring enzyme 0.081 6 PF00289 Carbamoyl-phosphate synthase L chain, N-terminal domain 0.081 6 PF02786 Carbamoyl-phosphate synthase L chain, ATP binding domain 0.08 1 PF08534 Redoxin 0.08 6 PF00168 C2 domain 0.073 1 PF03770 Inositol polyphosphate kinase 0.071 1 PF10413 Amino terminal of the G-protein receptor rhodopsin 0.071 1 PF00631 GGL domain 0.069 1 PF01852 START domain 0.068 3 PF01370 NAD dependent epimerase/dehydratase family 0.067 2 PF03360 Glycosyltransferase family 43 0.066 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.065 3 PF10565 N-methyl D-aspartate receptor 2B3 C-terminus 0.064 3 PF01593 Flavin containing amine oxidoreductase 0.064 1 PF08983 Domain of unknown function (DUF1856), 0.064 2 PF08326 Acetyl-CoA carboxylase, central region 0.06 6 PF00092 von Willebrand factor type A domain 0.059 1 PF02267 ADP-ribosyl cyclase 0.059 3 PF00002 7 transmembrane receptor (Secretin family), 0.059 3 PF02793 Hormone receptor domain 0.056 9 PF00497 Bacterial extracellular solute-binding proteins, family 3 0.055 1 PF05649 Peptidase family M13 0.055 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.055 1 PF01431 Peptidase family M13 0.055 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.055 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.052 1 PF07678 A-macroglobulin complement component 0.052 1 PF01835 MG2 domain 0.052 1 PF07703 Alpha-2-macroglobulin family N-terminal region 0.052 1 PF07677 A-macroglobulin receptor 0.051 16 PF00282 Pyridoxal-dependent decarboxylase conserved domain 0.05 2 PF02728 Copper amine oxidase, N3 domain 0.05 2 PF02727 Copper amine oxidase, N2 domain 0.05 2 PF01179 Copper amine oxidase, enzyme domain 0.049 13 PF00169 PH domain 0.049 1 PF00612 IQ calmodulin-binding motif 0.047 2 PF03099 Biotin/lipoate A/B protein ligase family 0.046 6 PF08763 Voltage gated calcium channel IQ domain 0.045 6 PF00858 Amiloride-sensitive sodium channel 0.045 1 PF02237 Biotin protein ligase C terminal domain 0.045 1 PF01652 Eukaryotic initiation factor 4E 0.045 20 PF00067 Cytochrome P450 0.044 2 PF01126 Heme oxygenase 0.043 4 PF00042 Globin 0.042 4 PF00781 Diacylglycerol kinase catalytic domain 0.042 31 PF01094 Receptor family ligand binding region 0.042 1 PF00245 Alkaline phosphatase 0.042 4 PF00609 Diacylglycerol kinase accessory domain 0.041 4 PF00070 Pyridine nucleotide-disulphide oxidoreductase 0.041 1 PF01704 UTP--glucose-1-phosphate uridylyltransferase 0.041 3 PF08725 Integrin beta cytoplasmic domain 0.041 1 PF05184 Saposin-like type B, region 1 0.041 1 PF02199 Saposin A-type domain 0.041 1 PF02121 Phosphatidylinositol transfer protein 0.04 5 PF07992 Pyridine nucleotide-disulphide oxidoreductase 0.04 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.04 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.04 2 PF00025 ADP-ribosylation factor family 0.039 1 PF01273 LBP / BPI / CETP family, N-terminal domain 0.039 1 PF02886 LBP / BPI / CETP family, C-terminal domain 0.039 1 PF00692 dUTPase 0.037 1 PF00265 Thymidine kinase 0.036 4 PF07965 Integrin beta tail domain 0.036 2 PF05193 Peptidase M16 inactive domain 0.036 3 PF02852 Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain 0.036 2 PF03034 Phosphatidyl serine synthase 0.036 4 PF00362 Integrin, beta chain 0.036 2 PF00675 Insulinase (Peptidase family M16), 0.035 8 PF06512 Sodium ion transport-associated 0.035 2 PF00474 Sodium:solute symporter family 0.035 1 PF06628 Catalase-related immune-responsive 0.035 6 PF00175 Oxidoreductase NAD-binding domain 0.035 1 PF00199 Catalase 0.034 13 PF00003 7 transmembrane sweet-taste receptor of 3 GCPR 0.034 18 PF00060 Ligand-gated ion channel 0.034 1 PF07966 A1 Propeptide # high scoring drugs 13.07 1 11852 2,3,4,5,6-pentabromophenol 6.785 14 3562 2-bromo-2-chloro-1,1,1-trifluoro-ethane 6.525 3 6333901 gold(1+); 3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-thiolate; triethylphosphonium 5.504 4 3475 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(p-tolylsulfonyl)urea 4.934 6 107758 [(1R,2S,4S,5S)-2,4-dihydroxy-3,5,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate 4.875 2 439542 (4R)-4-[[(2S)-2-[[2-[(1S)-1-amino-2-methyl-butyl]-4,5-dihydrothiazole-5-carbonyl]amino]-4-methyl-pentanoyl]amino]-5-[[(1S)-1-[[(1S,4R,7S,10R,13S,16R,19S)-19-(2-amino-2-oxo-ethyl)-4-(3-aminopropyl)-10-benzyl-16-(carboxymethyl)-13-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-7-sec-butyl-3,6,9,12,15,18,21-heptazacyclopentacos-1-yl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoic acid 4.589 1 4066 10-(quinuclidin-3-ylmethyl)phenothiazine 4.546 1 17473 (2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid 4.543 8 3878 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine 4.492 0 24466 5-(3,4-dichlorophenyl)-6-methyl-pyrimidine-2,4-diamine 4.266 1 448577 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 4.265 1 449207 (2S,3R)-2-[4-[2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 4.265 2 449205 (2S,3R)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 4.174 1 3333 O3-ethyl O5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate 4.133 1 64968 [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate 4.122 9 171548 5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoic acid 4.102 1 8629 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate 4.102 2 18068 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate 4.093 2 449209 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 4.084 0 5288101 [(2S,4aS,6S,7aS)-6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid 3.985 1 123619 5-chloro-2-(6-methyl-3-pyridyl)-3-(4-methylsulfonylphenyl)pyridine 3.955 1 16132441 irudin 3.94 3 65513 2-(1H-imidazol-5-yl)ethanamine; phosphoric acid 3.928 1 121959 [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-3H-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate 3.907 2 55891 (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxy-propoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid 3.905 1 447873 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 3.875 1 444410 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfooxy-tetrahydropyran-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4,5-dimethoxy-tetrahydropyran-2-carboxylic acid 3.832 1 636380 decasodium (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfonatooxy-tetrahydropyran-2-carboxylate 3.807 1 447405 [(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.774 1 165151 [(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.749 3 445675 [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate 3.727 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 3.698 1 11968289 [(2S)-2-[(Z)-dodec-9-enoyl]oxy-3-tetradecanoyloxy-propyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate 3.656 1 447078 [(1R)-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-octadecanoyloxy-ethyl] octadecanoate 3.599 2 9700 [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.552 2 3637 phthalazin-1-ylhydrazine 3.547 3 6439133 (E,3R,5R)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxy-hept-6-enoic acid 3.539 1 5289615 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate 3.516 1 145729 [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 3.468 1 4369442 [(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxy-propyl] (Z)-octadec-9-enoate 3.456 1 94191 2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium 3.423 1 56339 (2,5-dioxo-4,4-diphenyl-imidazolidin-1-yl)methyl dihydrogen phosphate 3.415 1 65374 [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.409 1 104799 1-(2-chloroethyl)-3-(1-diethoxyphosphorylethyl)-1-nitroso-urea 3.365 6 441074 (S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol 3.365 3 8549 (R)-(6-methoxy-4-quinolyl)-[(2S,5R)-5-vinylquinuclidin-2-yl]methanol 3.36 2 3476 4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide 3.354 1 1649 3-bromo-7-nitro-2H-indazole 3.338 1 16133850 IPARATIDE 3.261 1 5288075 [(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] 2-(trimethylammonio)ethyl phosphate 3.261 1 5287971 [(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate 3.168 1 60937 [(4-chlorophenyl)sulfanyl-phosphono-methyl]phosphonic acid 3.138 1 162501 [(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.127 1 5245 [1-hydroxy-1-phosphono-2-(3-pyridyl)ethyl]phosphonic acid 3.092 1 448317 1-[4-[4-[4-(2-ethoxyphenyl)sulfanyl-3-nitro-phenyl]-2-pyridyl]piperazin-1-yl]ethanone 3.087 2 443958 inonide 3.08 1 440210 bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate 3.066 1 16129616 calcin 3.027 1 104850 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-piperidyl)pyrazole-3-carboxamide 3.02 1 444033 lesonide 3.013 1 449392 [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 3.013 1 65063 [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.012 1 5462340 (2R)-2-benzyl-3-tert-butylsulfonyl-N-[(1S)-2-[[(1R,2S,3R)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxy-propyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]propanamide 3.011 1 16129617 racosactide 3.006 0 461278 [(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate 2.997 1 1893 7-nitro-1H-indazole 2.994 1 4849 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid 2.989 4 16130295 sylol 2.973 1 3478 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide 2.939 1 5478838 (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxy-phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid 2.923 5 2471 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid 2.919 1 2717 2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one 2.91 2 15209 randrenolide 2.905 0 6133 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 2.905 3 6031 [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 2.886 2 30819 (2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid 2.88 1 5289159 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide 2.878 1 47725 N-[2-[[2-[[2-[[2-[[1-(tert-butoxymethyl)-2-[[1-[[4-guanidino-1-[2-(ureidocarbamoyl)pyrrolidine-1-carbonyl]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide 2.877 2 9642 ocinonide 2.869 4 3406 4-methyl-1H-pyrazole 2.844 1 443932 3-[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 2.829 1 5327104 (3Z)-3-(3-chloro-4-hydroxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyrazole-4-carboxamide 2.805 1 119607 4-(5-methyl-3-phenyl-isoxazol-4-yl)benzenesulfonamide 2.794 1 34359 (2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methyl-propanoic acid 2.788 1 5289531 3-[(2S)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]benzamidine 2.764 1 447336 [(R)-(benzylamino)-phenyl-methyl]phosphonic acid 2.757 1 5288635 [(2R)-2-acetamido-3-octadecoxy-propyl] 2-methylsulfanylethyl hydrogen phosphate 2.756 1 63006 esonide 2.741 1 5288565 (3S)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxo-pentanoate 2.727 3 3675 phenethylhydrazine 2.723 2 445344 S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] octanethioate 2.722 1 110634 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one 2.707 1 71715 (2S)-1-[(1R,4S,7S,10S,13S)-4-(2-amino-2-oxo-ethyl)-7-(3-amino-3-oxo-propyl)-13-[(4-hydroxyphenyl)methyl]-14-methyl-10-[(1S)-1-methylpropyl]-3,6,9,12,15-pentaoxo-19-thia-2,5,8,11,14-pentazacycloicosane-1-carbonyl]-N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide 2.692 1 16685683 trisodium 1-[[3-carboxylato-5-(1,2-dihydroxyethyl)-2,6,7-trioxa-1l^{4}-stibabicyclo[2.2.1]heptan-1-yl]oxy]-5-(1,2-dihydroxyethyl)-2,6,7-trioxa-1l^{4}-stibabicyclo[2.2.1]heptane-3-carboxylate hydroxide decahydrate 2.69 1 5326935 (6Z)-4-ethyl-3-hydroxy-6-[4-(1H-imidazol-5-yl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,4-dien-1-one 2.683 1 448575 S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 4-nitrobutanethioate 2.68 1 5311066 dnacinolone 2.678 1 5226 1,2,3,4-tetrahydroisoquinoline-7-sulfonamide 2.655 1 448436 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine 2.653 2 5342 4-[2-(benzenesulfinyl)ethyl]-1,2-diphenyl-pyrazolidine-3,5-dione # high scoring proteins 11.016 3 KCNN4_HUMAN Intermediate conductance calcium-activated potassium channel protein 4 (SKCa 4) (SKCa4) (SK4) (KCa3.1) (KCa4) (IKCa1) (IK1) (Putative Gardos channel) 8.852 1 COA1_HUMAN nil 8.852 1 COA2_HUMAN nil 7.979 1 Q9NY47_HUMAN nil 7.979 6 CAC2D_HUMAN nil 7.929 1 A2MG_HUMAN Alpha-2-macroglobulin (Alpha-2-M) (C3 and PZP-like alpha-2-macroglobulin domain-containing protein 5) 7.834 8 DTYMK_HUMAN nil 7.378 2 PYC_HUMAN Pyruvate carboxylase, mitochondrial (EC 6.4.1.1) (Pyruvic carboxylase) (PCB) 5.457 1 PCCA_HUMAN Propionyl-CoA carboxylase alpha chain, mitochondrial (PCCase subunit alpha) (EC 6.4.1.3) (Propanoyl-CoA:carbon dioxide ligase subunit alpha) 5.457 1 MCCA_HUMAN Methylcrotonoyl-CoA carboxylase subunit alpha, mitochondrial (MCCase subunit alpha) (EC 6.4.1.4) (3-methylcrotonyl-CoA carboxylase 1) (3-methylcrotonyl-CoA:carbon dioxide ligase subunit alpha) (3-methylcrotonyl-CoA carboxylase biotin-containing subunit) 5.187 8 PA24A_HUMAN Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase), Lysophospholipase (EC 3.1.1.5)] 5.149 6 FPPS_HUMAN Farnesyl pyrophosphate synthase (FPP synthase) (FPS) (Farnesyl diphosphate synthase) [Includes: Dimethylallyltranstransferase (EC 2.5.1.1), Geranyltranstransferase (EC 2.5.1.10)] 4.802 1 XDH_HUMAN Xanthine dehydrogenase/oxidase [Includes: Xanthine dehydrogenase (XD) (EC 1.17.1.4), Xanthine oxidase (XO) (EC 1.17.3.2) (Xanthine oxidoreductase)] 4.675 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 4.132 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 4.123 3 PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthetase 1) 4.119 6 NEP_HUMAN Neprilysin (EC 3.4.24.11) (Neutral endopeptidase 24.11) (Neutral endopeptidase) (NEP) (Enkephalinase) (Atriopeptidase) (Common acute lymphocytic leukemia antigen) (CALLA) (CD antigen CD10) 4.008 2 ABP1_HUMAN Amiloride-sensitive amine oxidase [copper-containing] (Diamine oxidase) (DAO) (EC 1.4.3.22) (Amiloride-binding protein) (ABP) (Histaminase) (Kidney amine oxidase) (KAO) 4.008 3 AOC3_HUMAN Membrane primary amine oxidase (EC 1.4.3.21) (Copper amine oxidase) (Semicarbazide-sensitive amine oxidase) (SSAO) (Vascular adhesion protein 1) (VAP-1) (HPAO) 3.904 1 SAP_HUMAN Proactivator polypeptide [Cleaved into: Saposin-A (Protein A), Saposin-B-Val, Saposin-B (Sphingolipid activator protein 1) (SAP-1) (Cerebroside sulfate activator) (CSAct) (Dispersin) (Sulfatide/GM1 activator), Saposin-C (Co-beta-glucosidase) (A1 activator) (Glucosylceramidase activator) (Sphingolipid activator protein 2) (SAP-2), Saposin-D (Protein C) (Component C)] 3.514 4 DCPS_HUMAN Scavenger mRNA-decapping enzyme DcpS (EC 3.-.-.-) (DCS-1) (Hint-related 7meGMP-directed hydrolase) (Histidine triad protein member 5) (HINT-5) 3.38 1 DGKD_HUMAN Diacylglycerol kinase delta (DAG kinase delta) (EC 2.7.1.107) (Diglyceride kinase delta) (DGK-delta) (130 kDa diacylglycerol kinase) 3.313 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 3.185 10 PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE) 3.185 1 PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17) (EC 3.1.4.35) 3.185 2 PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) (Cyclic GMP-stimulated phosphodiesterase) (CGS-PDE) (cGSPDE) 2.993 3 PRDX5_HUMAN Peroxiredoxin-5, mitochondrial (EC 1.11.1.15) (Peroxiredoxin V) (Prx-V) (Peroxisomal antioxidant enzyme) (PLP) (Thioredoxin reductase) (Thioredoxin peroxidase PMP20) (Antioxidant enzyme B166) (AOEB166) (TPx type VI) (Liver tissue 2D-page spot 71B) (Alu corepressor 1) 2.987 1 Q8N3E9_HUMAN nil 2.987 1 Q15111_HUMAN nil 2.94 1 BPL1_HUMAN Biotin--protein ligase (EC 6.3.4.-) (Biotin apo-protein ligase) [Includes: Biotin--[methylmalonyl-CoA-carboxytransferase] ligase (EC 6.3.4.9), Biotin--[propionyl-CoA-carboxylase [ATP-hydrolyzing]] ligase (EC 6.3.4.10) (Holocarboxylase synthetase) (HCS), Biotin--[methylcrotonoyl-CoA-carboxylase] ligase (EC 6.3.4.11), Biotin--[acetyl-CoA-carboxylase] ligase (EC 6.3.4.15)] 2.894 1 BPI_HUMAN Bactericidal permeability-increasing protein (BPI) (CAP 57) 2.886 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 2.751 4 IP3KA_HUMAN Inositol-trisphosphate 3-kinase A (EC 2.7.1.127) (Inositol 1,4,5-trisphosphate 3-kinase A) (InsP 3-kinase A) (IP3 3-kinase A) (IP3K A) 2.717 1 OPSD_HUMAN Rhodopsin (Opsin-2) 2.697 6 NMDE1_HUMAN Glutamate [NMDA] receptor subunit epsilon-1 (N-methyl D-aspartate receptor subtype 2A) (NMDAR2A) (NR2A) (hNR2A) 2.697 4 NMDE3_HUMAN Glutamate [NMDA] receptor subunit epsilon-3 (N-methyl D-aspartate receptor subtype 2C) (NMDAR2C) (NR2C) 2.697 6 NMDE2_HUMAN Glutamate [NMDA] receptor subunit epsilon-2 (N-methyl D-aspartate receptor subtype 2B) (NMDAR2B) (NR2B) (N-methyl-D-aspartate receptor subunit 3) (hNR3) (NR3) 2.669 2 IKKB_HUMAN Inhibitor of nuclear factor kappa-B kinase subunit beta (I-kappa-B-kinase beta) (IkBKB) (IKK-beta) (IKK-B) (EC 2.7.11.10) (I-kappa-B kinase 2) (IKK2) (Nuclear factor NF-kappa-B inhibitor kinase beta) (NFKBIKB) 2.663 1 GBG2_HUMAN Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2 (G gamma-I) 2.636 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 2.612 10 BGAT_HUMAN Histo-blood group ABO system transferase (NAGAT) (Glycoprotein-fucosylgalactoside alpha-N-acetylgalactosaminyltransferase) (EC 2.4.1.40) (Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase) (Histo-blood group A transferase) (A transferase) (Glycoprotein-fucosylgalactoside alpha-galactosyltransferase) (EC 2.4.1.37) (Fucosylglycoprotein 3-alpha-galactosyltransferase) (Histo-blood group B transferase) (B transferase) [Cleaved into: Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase soluble form] 2.612 1 Q9NY01_HUMAN nil 2.588 3 CATA_HUMAN Catalase (EC 1.11.1.6) 2.565 2 PPCT_HUMAN Phosphatidylcholine transfer protein (PC-TP) (StAR-related lipid transfer protein 2) (START domain-containing protein 2) (StARD2) 2.544 4 ACAD8_HUMAN Isobutyryl-CoA dehydrogenase, mitochondrial (EC 1.3.99.-) (Acyl-CoA dehydrogenase family member 8) (ACAD-8) (Activator-recruited cofactor 42 kDa component) (ARC42) 2.544 2 GCDH_HUMAN Glutaryl-CoA dehydrogenase, mitochondrial (GCD) (EC 1.3.99.7) 2.544 2 IVD_HUMAN Isovaleryl-CoA dehydrogenase, mitochondrial (IVD) (EC 1.3.99.10) 2.544 2 ACDSB_HUMAN Short/branched chain specific acyl-CoA dehydrogenase, mitochondrial (SBCAD) (EC 1.3.99.-) (2-methyl branched chain acyl-CoA dehydrogenase) (2-MEBCAD) (2-methylbutyryl-coenzyme A dehydrogenase) (2-methylbutyryl-CoA dehydrogenase) 2.544 2 ACADM_HUMAN Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (MCAD) (EC 1.3.99.3) 2.544 1 ACADS_HUMAN Short-chain specific acyl-CoA dehydrogenase, mitochondrial (SCAD) (EC 1.3.99.2) (Butyryl-CoA dehydrogenase) 2.541 1 TRXR1_HUMAN Thioredoxin reductase 1, cytoplasmic (TR) (EC 1.8.1.9) (Thioredoxin reductase TR1) (KM-102-derived reductase-like factor) (Gene associated with retinoic and interferon-induced mortality 12 protein) (Gene associated with retinoic and IFN-induced mortality 12 protein) (GRIM-12) 2.532 1 GHRHR_HUMAN Growth hormone-releasing hormone receptor (GHRH receptor) (Growth hormone-releasing factor receptor) (GRF receptor) (GRFR) 2.532 1 CALCR_HUMAN Calcitonin receptor (CT-R) 2.532 1 PTHR1_HUMAN nil 2.469 8 CCG1_HUMAN Voltage-dependent calcium channel gamma-1 subunit (Dihydropyridine-sensitive L-type, skeletal muscle calcium channel subunit gamma) 2.448 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 2.327 1 NOS1_HUMAN Nitric oxide synthase, brain (EC 1.14.13.39) (bNOS) (NOS type I) (Neuronal NOS) (N-NOS) (nNOS) (Constitutive NOS) (NC-NOS) 2.235 8 NOS2A_HUMAN nil 2.235 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 2.218 1 ITB3_HUMAN Integrin beta-3 (Platelet membrane glycoprotein IIIa) (GPIIIa) (CD antigen CD61) 2.218 2 Q12806_HUMAN nil 2.218 1 ITB2_HUMAN Integrin beta-2 (Cell surface adhesion glycoproteins LFA-1/CR3/p150,95 subunit beta) (Complement receptor C3 subunit beta) (CD antigen CD18) 2.194 10 GSHR_HUMAN Glutathione reductase, mitochondrial (GRase) (GR) (EC 1.8.1.7) 2.194 1 DLDH_HUMAN Dihydrolipoyl dehydrogenase, mitochondrial (EC 1.8.1.4) (Dihydrolipoamide dehydrogenase) (Glycine cleavage system L protein) 2.192 5 BST1_HUMAN ADP-ribosyl cyclase 2 (EC 3.2.2.5) (Cyclic ADP-ribose hydrolase 2) (cADPr hydrolase 2) (Bone marrow stromal antigen 1) (BST-1) (CD antigen CD157) 2.189 1 IRK3_HUMAN G protein-activated inward rectifier potassium channel 1 (GIRK-1) (Potassium channel, inwardly rectifying subfamily J member 3) (Inward rectifier K(+) channel Kir3.1) 2.189 12 IRK1_HUMAN ATP-sensitive inward rectifier potassium channel 1 (Potassium channel, inwardly rectifying subfamily J member 1) (ATP-regulated potassium channel ROM-K) (Inward rectifier K(+) channel Kir1.1) 2.189 1 IRK8_HUMAN ATP-sensitive inward rectifier potassium channel 8 (Potassium channel, inwardly rectifying subfamily J member 8) (Inward rectifier K(+) channel Kir6.1) (uKATP-1) 2.189 9 IRK11_HUMAN ATP-sensitive inward rectifier potassium channel 11 (Potassium channel, inwardly rectifying subfamily J member 11) (Inward rectifier K(+) channel Kir6.2) (IKATP) 2.189 1 IRK5_HUMAN G protein-activated inward rectifier potassium channel 4 (GIRK-4) (Potassium channel, inwardly rectifying subfamily J member 5) (Inward rectifier K(+) channel Kir3.4) (IRK-4) (Heart KATP channel) (KATP-1) (Cardiac inward rectifier) (CIR) 2.189 1 IRK6_HUMAN G protein-activated inward rectifier potassium channel 2 (GIRK-2) (Potassium channel, inwardly rectifying subfamily J member 6) (Inward rectifier K(+) channel Kir3.2) (KATP-2) (BIR1) 2.187 1 SCN8A_HUMAN Sodium channel protein type 8 subunit alpha (Sodium channel protein type VIII subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.6) 2.163 1 IRK12_HUMAN ATP-sensitive inward rectifier potassium channel 12 (Potassium channel, inwardly rectifying subfamily J member 12) (Inward rectifier K(+) channel Kir2.2) (IRK-2) (Inward rectifier K(+) channel Kir2.2v) 1.992 4 NMDZ1_HUMAN Glutamate [NMDA] receptor subunit zeta-1 (N-methyl-D-aspartate receptor subunit NR1) (NMD-R1) 1.988 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 1.988 42 PGH2_HUMAN Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (Prostaglandin-endoperoxide synthase 2) (Prostaglandin H2 synthase 2) (PGH synthase 2) (PGHS-2) (PHS II) 1.988 35 PGH1_HUMAN Prostaglandin G/H synthase 1 (EC 1.14.99.1) (Cyclooxygenase-1) (COX-1) (Prostaglandin-endoperoxide synthase 1) (Prostaglandin H2 synthase 1) (PGH synthase 1) (PGHS-1) (PHS 1) 1.919 3 ITAL_HUMAN Integrin alpha-L (Leukocyte adhesion glycoprotein LFA-1 alpha chain) (LFA-1A) (Leukocyte function-associated molecule 1 alpha chain) (CD11 antigen-like family member A) (CD antigen CD11a) 1.917 1 UQCR1_HUMAN nil 1.917 1 IDE_HUMAN Insulin-degrading enzyme (EC 3.4.24.56) (Insulin protease) (Insulinase) (Insulysin) (Abeta-degrading protease) 1.903 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 1.888 2 KCNK6_HUMAN Potassium channel subfamily K member 6 (Inward rectifying potassium channel protein TWIK-2) (TWIK-originated similarity sequence) 1.888 2 KCNK1_HUMAN Potassium channel subfamily K member 1 (Inward rectifying potassium channel protein TWIK-1) (Potassium channel KCNO1) 1.888 1 KCNK2_HUMAN Potassium channel subfamily K member 2 (Outward rectifying potassium channel protein TREK-1) (TREK-1 K(+) channel subunit) (Two pore potassium channel TPKC1) (Two pore domain potassium channel TREK-1) 1.885 1 DGKA_HUMAN Diacylglycerol kinase alpha (DAG kinase alpha) (EC 2.7.1.107) (Diglyceride kinase alpha) (DGK-alpha) (80 kDa diacylglycerol kinase) 1.885 1 DGKB_HUMAN Diacylglycerol kinase beta (DAG kinase beta) (EC 2.7.1.107) (Diglyceride kinase beta) (DGK-beta) (90 kDa diacylglycerol kinase) 1.885 1 DGKG_HUMAN Diacylglycerol kinase gamma (DAG kinase gamma) (EC 2.7.1.107) (Diglyceride kinase gamma) (DGK-gamma) 1.869 1 APOB_HUMAN Apolipoprotein B-100 (Apo B-100) [Cleaved into: Apolipoprotein B-48 (Apo B-48)] 1.836 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 1.795 3 RENI_HUMAN Renin (EC 3.4.23.15) (Angiotensinogenase) 1.783 1 CCND1_HUMAN G1/S-specific cyclin-D1 (PRAD1 oncogene) (B-cell lymphoma 1 protein) (BCL-1) (BCL-1 oncogene) 1.753 2 B3GA1_HUMAN Galactosylgalactosylxylosylprotein 3-beta-glucuronosyltransferase 1 (EC 2.4.1.135) (Beta-1,3-glucuronyltransferase 1) (Glucuronosyltransferase P) (GlcAT-P) (UDP-GlcUA:glycoprotein beta-1,3-glucuronyltransferase) (GlcUAT-P) 1.753 2 B3GA3_HUMAN Galactosylgalactosylxylosylprotein 3-beta-glucuronosyltransferase 3 (EC 2.4.1.135) (Beta-1,3-glucuronyltransferase 3) (Glucuronosyltransferase I) (GlcAT-I) (UDP-GlcUA:Gal beta-1,3-Gal-R glucuronyltransferase) (GlcUAT-I) 1.71 1 THIC_HUMAN Acetyl-CoA acetyltransferase, cytosolic (EC 2.3.1.9) (Cytosolic acetoacetyl-CoA thiolase) (Acetyl-CoA transferase-like protein) 1.71 1 THIL_HUMAN Acetyl-CoA acetyltransferase, mitochondrial (EC 2.3.1.9) (Acetoacetyl-CoA thiolase) (T2) 1.688 2 IF4E_HUMAN Eukaryotic translation initiation factor 4E (eIF-4E) (eIF4E) (mRNA cap-binding protein) (eIF-4F 25 kDa subunit) 1.646 2 PCCB_HUMAN Propionyl-CoA carboxylase beta chain, mitochondrial (PCCase subunit beta) (EC 6.4.1.3) (Propanoyl-CoA:carbon dioxide ligase subunit beta) 1.646 1 MCCC2_HUMAN nil 1.619 1 PCAF_HUMAN nil 1.619 3 MTRR_HUMAN Methionine synthase reductase, mitochondrial (MSR) (EC 1.16.1.8) #### component 49: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.263 1 SUB5 >= 1 Li 0.114 14 SUB707 O=C-C-C-C-C(=O)-C 0.112 1 SUB330 C(~Br)(~H) 0.111 61 SUB785 OC1CCC(N)CC1 0.108 53 SUB722 Oc1ccc(N)cc1 0.107 253 SUB433 C(-C)(-C)(=O) 0.107 150 SUB687 O=C-C-C-C-O 0.091 795 SUB144 >= 1 any ring size 5 0.082 434 SUB249 >= 1 any ring size 10 0.082 446 SUB647 O=C-N-C-[#1] 0.08 127 SUB662 O-C-O-C-C 0.08 127 SUB564 O-C-O-C 0.077 96 SUB695 O=C-C-C-C-C=O 0.072 80 SUB688 O=C-C-C-C=O 0.071 6 SUB229 >= 1 saturated or aromatic carbon-only ring size 8 0.07 20 SUB195 >= 3 saturated or aromatic nitrogen-containing ring size 6 0.067 6 SUB218 >= 1 unsaturated non-aromatic carbon-only ring size 7 0.065 346 SUB819 CC1C(C)CCCC1 0.063 97 SUB25 >= 2 F 0.062 21 SUB480 S-C-S-C 0.062 65 SUB364 C(~F)(~F) 0.059 621 SUB147 >= 1 saturated or aromatic heteroatom-containing ring size 5 0.058 147 SUB659 C-C-S-C-C 0.058 44 SUB783 OC1CCC(O)CC1 0.057 401 SUB683 O-C-C-C-C-N 0.057 110 SUB738 Cc1cc(N)ccc1 0.057 474 SUB146 >= 1 saturated or aromatic nitrogen-containing ring size 5 0.056 768 SUB629 C-N-C-C:C 0.056 1275 SUB180 >= 1 saturated or aromatic carbon-only ring size 6 0.055 95 SUB648 O=C-N-C-N 0.055 15 SUB729 Nc1ccc(N)cc1 0.055 67 SUB518 N-N-C-N 0.053 121 SUB243 >= 1 saturated or aromatic carbon-only ring size 9 0.053 19 SUB792 NC1CCC(N)CC1 0.053 333 SUB682 O-C-C-C-C-O 0.049 87 SUB651 O=C-N-C=O 0.049 1 SUB82 >= 1 Sb 0.048 1033 SUB697 C-C-C-C-C-C-C-C 0.048 53 SUB487 N-C:N:N 0.048 3 SUB411 P(~C)(~C) 0.047 181 SUB386 C(:C)(:C)(:C) 0.047 21 SUB430 C(#N)(-C) 0.047 5 SUB235 >= 2 any ring size 8 0.047 157 SUB145 >= 1 saturated or aromatic carbon-only ring size 5 0.047 10 SUB469 O=S-C-N 0.047 13 SUB467 N#C-C=C 0.046 245 SUB244 >= 1 saturated or aromatic nitrogen-containing ring size 9 0.046 9 SUB349 C(~C)(~H)(~P) 0.046 119 SUB401 N(~H)(:C)(:C) 0.046 20 SUB569 N#C-C-C 0.045 140 SUB861 CC1C(C)CCC1 0.045 1 SUB324 P-H 0.045 190 SUB587 C-S-C-C-C 0.045 1 SUB42 >= 1 K 0.045 1 SUB95 >= 1 Au 0.045 1488 SUB680 C-C-C-C-C-C 0.044 6 SUB405 N(:C)(:C)(:C) 0.044 2 SUB118 >= 1 saturated or aromatic nitrogen-containing ring size 3 0.043 465 SUB242 >= 1 any ring size 9 0.042 25 SUB420 C#N 0.041 182 SUB252 >= 1 saturated or aromatic heteroatom-containing ring size 10 0.04 57 SUB337 C(~C)(~C)(~C)(~N) 0.04 563 SUB646 O=C-N-C-C 0.04 51 SUB18 >= 8 N 0.039 149 SUB801 CC1CC(N)CCC1 0.039 30 SUB720 Oc1ccc(O)cc1 0.039 49 SUB472 S:C:C:C 0.038 1657 SUB583 C-C-C-C-C 0.037 89 SUB368 C(~H)(~O)(~O) 0.036 402 SUB700 O-C-C-C-C-C(C)-C 0.035 1156 SUB444 C(-C)(=O) 0.035 622 SUB503 N-C=C-[#1] 0.035 666 SUB496 C-N-C:C 0.035 164 SUB466 O=S-C-C 0.034 1211 SUB521 C=C-C:C 0.034 624 SUB713 C-C(C)-C(C)-C 0.034 1211 SUB471 C:C-C=C 0.034 666 SUB529 [#1]-N-C-[#1] 0.033 459 SUB397 N(~C)(:C) 0.033 7 SUB202 >= 4 saturated or aromatic nitrogen-containing ring size 6 0.033 113 SUB484 N-S-C:C 0.032 232 SUB756 Cc1c(C)cccc1 0.031 443 SUB404 N(:C)(:C) 0.031 688 SUB187 >= 2 saturated or aromatic carbon-only ring size 6 0.031 1 SUB125 >= 2 saturated or aromatic nitrogen-containing ring size 3 0.031 1202 SUB585 C:C-C=C-C 0.031 1185 SUB638 O-C-C-C-C 0.031 1202 SUB678 C-C=C-C:C 0.03 7 SUB96 >= 1 Hg 0.03 2 SUB28 >= 2 Na 0.03 376 SUB691 O-C-C-C-C-C-O 0.03 77 SUB389 C(:C)(:N)(:N) 0.03 194 SUB736 Cc1cc(O)ccc1 0.03 122 SUB408 O(~C)(~P) 0.029 31 SUB298 C-Br 0.029 539 SUB257 >= 1 hetero-aromatic ring 0.029 5 SUB59 >= 1 Fe 0.029 1024 SUB13 >= 16 C 0.028 44 SUB402 N(~O)(~O) 0.028 364 SUB663 O-C-C-O-C # positive weight on protein domain 0.26 3 PF00459 Inositol monophosphatase family 0.242 1 PF02166 Androgen receptor 0.188 1 PF03073 TspO/MBR family 0.146 1 PF00514 Armadillo/beta-catenin-like repeat 0.144 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.111 2 PF07884 Vitamin K epoxide reductase family 0.095 1 PF03530 Calcium-activated SK potassium channel 0.095 1 PF02888 Calmodulin binding domain 0.086 2 PF02525 Flavodoxin-like fold 0.077 13 PF03171 2OG-Fe(II), oxygenase superfamily 0.072 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.072 1 PF02180 Bcl-2 homology region 4 0.071 3 PF01401 Angiotensin-converting enzyme 0.07 4 PF07885 Ion channel 0.066 2 PF00068 Phospholipase A2 0.063 2 PF03522 K-Cl Co-transporter type 1 (KCC1), 0.062 31 PF01094 Receptor family ligand binding region 0.059 1 PF08983 Domain of unknown function (DUF1856), 0.057 2 PF03414 Glycosyltransferase family 6 0.057 4 PF00211 Adenylate and Guanylate cyclase catalytic domain 0.057 4 PF00042 Globin 0.056 1 PF01735 Lysophospholipase catalytic domain 0.055 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.055 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.055 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.053 2 PF02544 3-oxo-5-alpha-steroid 4-dehydrogenase 0.052 1 PF10413 Amino terminal of the G-protein receptor rhodopsin 0.052 1 PF00631 GGL domain 0.051 1 PF02394 Interleukin-1 propeptide 0.051 1 PF00340 Interleukin-1 / 18 0.048 4 PF01030 Receptor L domain 0.048 2 PF01061 ABC-2 type transporter 0.048 4 PF00757 Furin-like cysteine rich region 0.047 1 PF02173 pKID domain 0.046 3 PF02196 Raf-like Ras-binding domain 0.046 43 PF00069 Protein kinase domain 0.045 6 PF00168 C2 domain 0.045 27 PF00089 Trypsin 0.044 1 PF08534 Redoxin 0.044 4 PF00194 Eukaryotic-type carbonic anhydrase 0.042 2 PF02844 Phosphoribosylglycinamide synthetase, N domain 0.042 1 PF00186 Dihydrofolate reductase 0.042 6 PF00074 Pancreatic ribonuclease 0.042 2 PF02843 Phosphoribosylglycinamide synthetase, C domain 0.042 2 PF01071 Phosphoribosylglycinamide synthetase, ATP-grasp (A), domain 0.042 20 PF00067 Cytochrome P450 0.042 2 PF02668 Taurine catabolism dioxygenase TauD, TfdA family 0.039 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.039 12 PF03953 Tubulin C-terminal domain 0.039 10 PF00130 Phorbol esters/diacylglycerol binding domain (C1 domain), 0.038 2 PF01126 Heme oxygenase 0.038 4 PF00551 Formyl transferase 0.038 1 PF01387 Synuclein 0.038 2 PF00930 Dipeptidyl peptidase IV (DPP IV), N-terminal region 0.037 3 PF02769 AIR synthase related protein, C-terminal domain 0.037 3 PF00586 AIR synthase related protein, N-terminal domain 0.037 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.036 1 PF00328 Histidine acid phosphatase 0.035 8 PF07686 Immunoglobulin V-set domain 0.035 18 PF00060 Ligand-gated ion channel 0.035 1 PF00143 Interferon alpha/beta domain 0.034 1 PF03002 Somatostatin/Cortistatin family 0.034 1 PF00293 NUDIX domain 0.033 2 PF00170 bZIP transcription factor 0.032 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.031 2 PF00273 Serum albumin family 0.031 5 PF00625 Guanylate kinase 0.03 1 PF00884 Sulfatase 0.03 14 PF00153 Mitochondrial carrier protein 0.029 1 PF01734 Patatin-like phospholipase 0.029 4 PF00549 CoA-ligase 0.028 1 PF03477 ATP cone domain 0.028 1 PF00317 Ribonucleotide reductase, all-alpha domain 0.028 9 PF10613 Ligated ion channel L-glutamate- and glycine-binding site 0.028 3 PF01462 Leucine rich repeat N-terminal domain 0.028 13 PF00169 PH domain 0.028 1 PF02867 Ribonucleotide reductase, barrel domain 0.027 1 PF00786 P21-Rho-binding domain 0.027 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.027 6 PF00059 Lectin C-type domain 0.027 1 PF09027 GTPase binding 0.027 1 PF11555 EGFR receptor inhibitor Mig-6 0.027 1 PF00303 Thymidylate synthase 0.027 1 PF02205 WH2 motif 0.027 1 PF00568 WH1 domain 0.026 4 PF00579 tRNA synthetases class I (W and Y), 0.026 1 PF00994 Probable molybdopterin binding domain 0.026 1 PF02828 L27 domain 0.026 1 PF01687 Riboflavin kinase 0.026 1 PF03453 MoeA N-terminal region (domain I and II), 0.026 1 PF03454 MoeA C-terminal region (domain IV), 0.026 1 PF02823 ATP synthase, Delta/Epsilon chain, beta-sandwich domain 0.025 2 PF00224 Pyruvate kinase, barrel domain 0.025 1 PF00212 Atrial natriuretic peptide 0.025 1 PF00201 UDP-glucoronosyl and UDP-glucosyl transferase 0.025 3 PF00939 Sodium:sulfate symporter transmembrane region 0.025 1 PF00377 Prion/Doppel alpha-helical domain 0.025 1 PF00146 NADH dehydrogenase 0.025 1 PF01231 Indoleamine 2,3-dioxygenase 0.025 1 PF00653 Inhibitor of Apoptosis domain # high scoring drugs 14.48 5 28486 lithium(1+) 5.301 3 6333901 gold(1+); 3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-thiolate; triethylphosphonium 4.978 6 24015 potassium chloride 4.94 14 3562 2-bromo-2-chloro-1,1,1-trifluoro-ethane 4.731 5 31101 mocriptine 4.407 1 4369491 9-hydroxy-4-phenyl-6H-pyrrolo[3,4-c]carbazole-1,3-dione 4.313 4 5005498 9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one 4.089 6 5281021 (2Z,4S,4aS,5aR,12aS)-2-[amino(hydroxy)methylene]-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione 3.951 1 54746 ergoline 3.931 3 60700 otecan 3.704 3 3902 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile 3.701 1 11852 2,3,4,5,6-pentabromophenol 3.698 2 60838 notecan 3.67 1 5326888 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide 3.664 2 55283 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one 3.652 5 8223 otamin 3.637 3 56069 (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-propanamide 3.6 1 592735 oloid mesylate 3.592 2 55891 (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxy-propoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid 3.588 0 10531 ydroergotamine 3.539 0 24485 diiodomercury 3.503 2 47811 golide 3.501 0 60654 asetron 3.462 5 896 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide 3.345 2 28864 uride 3.32 2 5865 (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione 3.292 1 123610 2-[20-carbamoyl-12-(4-guanidinobutyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid 3.291 1 8226 hylergonovine 3.259 2 5719 N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethyl-acetamide 3.255 1 5717 cyclopentyl N-[3-[[2-methoxy-4-(o-tolylsulfonylcarbamoyl)phenyl]methyl]-1-methyl-indol-5-yl]carbamate 3.251 1 3711 3-[3-(2-amino-2-oxo-ethyl)-1-benzyl-2-methyl-indol-5-yl]oxypropylphosphonic acid 3.243 1 1003 dihydrogen phosphate 3.236 3 216239 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-pyridine-2-carboxamide 3.218 1 444007 (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-(isobutoxycarbonylamino)propanoylamino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoic acid 3.204 2 4493 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione 3.159 1 4995 [hydroxy(oxido)phosphoryl] hydrogen phosphate 3.155 3 8549 (R)-(6-methoxy-4-quinolyl)-[(2S,5R)-5-vinylquinuclidin-2-yl]methanol 3.155 6 441074 (S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol 3.087 2 216457 [(3R)-quinuclidin-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate; succinic acid 3.043 3 2754 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one 3.011 1 9864 cyanamide 2.992 2 208908 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine 2.977 0 9681 hysergide 2.944 2 6860 methylmercury(1+) 2.93 1 3710 4-[3-(2-amino-2-oxo-ethyl)-1-benzyl-2-methyl-indol-5-yl]oxybutanoic acid 2.914 1 1372 2-(1-benzyl-5-methoxy-2-methyl-indol-3-yl)acetic acid 2.899 1 2187 2-[3-(1-cyano-1-methyl-ethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methyl-propanenitrile 2.848 1 5326883 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide 2.845 1 11963622 iron(4+); nitroxyl anion; pentacyanide 2.816 2 3715 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid 2.813 1 145068 nitric oxide 2.782 0 5078 N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine 2.626 1 444612 (4R)-4-hydroxy-2-(4-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 2.619 0 77993 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole 2.618 6 237 N4-(6-chloro-2-methoxy-acridin-9-yl)-N1,N1-diethyl-pentane-1,4-diamine 2.607 2 152945 (1S,3aS,3bS,5aR,9aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide 2.598 1 656719 7-[(2R,4aR,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid 2.578 3 653 2-hydroxy-3-[(2-hydroxy-4-oxo-chromen-3-yl)methyl]chromen-4-one 2.556 2 4212 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione 2.527 1 447632 2-hydroxy-3-[(1S)-3-oxo-1-phenyl-butyl]chromen-4-one 2.527 3 6691 2-hydroxy-3-(3-oxo-1-phenyl-butyl)chromen-4-one 2.522 0 77992 (6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide 2.509 1 16685683 trisodium 1-[[3-carboxylato-5-(1,2-dihydroxyethyl)-2,6,7-trioxa-1l^{4}-stibabicyclo[2.2.1]heptan-1-yl]oxy]-5-(1,2-dihydroxyethyl)-2,6,7-trioxa-1l^{4}-stibabicyclo[2.2.1]heptane-3-carboxylate hydroxide decahydrate 2.508 1 6102812 2-[5-[3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propoxy]indol-1-yl]acetic acid 2.507 2 71364 (2S)-2-[[(3aS,7aS)-1-[2-[(2S)-2-[[(2S)-2-[[2-[[(4R)-1-[1-[2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(2-thienyl)propanoyl]amino]-3-hydroxy-propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-guanidino-pentanoic acid 2.483 2 110635 (6R,12aR)-6-(1,3-benzodioxol-5-yl)-2-methyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]b-carboline-1,4-quinone 2.479 1 447271 2-[4-(4-hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-1,2,4-triazine-3,5-dione 2.436 1 4369414 [2-bromo-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate 2.423 1 3002977 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclohexanecarboxamide 2.422 1 9919 sodium [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate 2.421 1 448769 4-carbazol-9-ylbutanoic acid 2.415 1 448668 (2S)-1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol 2.408 1 5478838 (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxy-phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid 2.393 2 3047758 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-benzyl-4-oxo-butanoic acid 2.365 1 5583 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine 2.347 1 115355 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione 2.331 1 445840 1-[(9bR)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-(2-pyridyl)urea 2.298 1 441383 1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-isopropyl-piperazine 2.291 1 2165 4-[(7-chloro-4-quinolyl)amino]-2-(diethylaminomethyl)phenol 2.275 5 284 formic acid 2.268 1 4760 2-phenylindane-1,3-dione 2.261 1 5496599 N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoyl-benzamide 2.258 1 4369413 [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate 2.25 0 441240 (4R)-4-[[3-(2-dimethylaminoethyl)-1H-indol-5-yl]methyl]oxazolidin-2-one 2.242 3 2802 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one 2.221 3 2092 N-[3-[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]propyl]tetrahydrofuran-2-carboxamide 2.219 1 5353990 (2Z)-2-[amino(hydroxy)methylene]-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione 2.214 1 446833 [(1R)-1-(1-naphthyl)-2-(2-naphthyl)-2-oxo-ethyl]phosphonic acid 2.194 1 104741 (7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol 2.192 6 6305 (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid 2.183 1 2441 7-bromo-5-(2-pyridyl)-1,3-dihydro-1,4-benzodiazepin-2-one 2.166 1 4506 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one 2.156 7 3380 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one 2.155 1 27934 3-[2-(4-pyridyl)ethyl]-1H-indole 2.142 2 10635 (5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one 2.141 1 40158 Unknown 2.134 1 5288108 (2R)-3-(1H-indol-3-yl)-2-[[4-(4-phenyl-1-piperidyl)phenyl]sulfonylamino]propanoic acid 2.132 1 5978 cristine 2.12 1 3397 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide 2.105 0 123606 N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine # high scoring proteins 8.985 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 8.628 3 KCNN4_HUMAN Intermediate conductance calcium-activated potassium channel protein 4 (SKCa 4) (SKCa4) (SK4) (KCa3.1) (KCa4) (IKCa1) (IK1) (Putative Gardos channel) 7.197 19 BZRP_HUMAN nil 5.777 1 O14659_HUMAN nil 5.777 3 PUR2_HUMAN Trifunctional purine biosynthetic protein adenosine-3 [Includes: Phosphoribosylamine--glycine ligase (EC 6.3.4.13) (Glycinamide ribonucleotide synthetase) (GARS) (Phosphoribosylglycinamide synthetase), Phosphoribosylformylglycinamidine cyclo-ligase (EC 6.3.3.1) (Phosphoribosyl-aminoimidazole synthetase) (AIR synthase) (AIRS), Phosphoribosylglycinamide formyltransferase (EC 2.1.2.2) (5'-phosphoribosylglycinamide transformylase) (GAR transformylase) (GART)] 5.742 1 INPP_HUMAN Inositol polyphosphate 1-phosphatase (IPPase) (IPP) (EC 3.1.3.57) 5.742 2 IMPA1_HUMAN Inositol monophosphatase 1 (IMPase 1) (IMP 1) (EC 3.1.3.25) (Inositol-1(or 4)-monophosphatase 1) (Lithium-sensitive myo-inositol monophosphatase A1) 5.742 1 IMPA2_HUMAN Inositol monophosphatase 2 (IMPase 2) (IMP 2) (EC 3.1.3.25) (Inositol-1(or 4)-monophosphatase 2) (Myo-inositol monophosphatase A2) 5.584 1 CTNB1_HUMAN Catenin beta-1 (Beta-catenin) 5.502 5 BCL2_HUMAN Apoptosis regulator Bcl-2 4.347 1 JAD1D_HUMAN nil 3.923 2 TOP1M_HUMAN DNA topoisomerase I, mitochondrial (TOP1mt) (EC 5.99.1.2) 3.923 5 TOP1_HUMAN DNA topoisomerase 1 (EC 5.99.1.2) (DNA topoisomerase I) 3.905 2 IL1B_HUMAN Interleukin-1 beta (IL-1 beta) (Catabolin) 3.411 1 A2MG_HUMAN Alpha-2-macroglobulin (Alpha-2-M) (C3 and PZP-like alpha-2-macroglobulin domain-containing protein 5) 3.217 4 RIR1_HUMAN Ribonucleoside-diphosphate reductase large subunit (EC 1.17.4.1) (Ribonucleoside-diphosphate reductase subunit M1) (Ribonucleotide reductase large subunit) 3.147 1 WASP_HUMAN Wiskott-Aldrich syndrome protein (WASp) 3.014 6 VKOR1_HUMAN Vitamin K epoxide reductase complex subunit 1 (EC 1.1.4.1) (Vitamin K1 2,3-epoxide reductase subunit 1) 3.014 2 VKORL_HUMAN Vitamin K epoxide reductase complex subunit 1-like protein 1 (VKORC1-like protein 1) 2.99 1 GEPH_HUMAN Gephyrin [Includes: Molybdopterin adenylyltransferase (MPT adenylyltransferase) (EC 2.7.7.n5) (Domain G), Molybdopterin molybdenumtransferase (MPT Mo-transferase) (EC 2.-.-.-) (Domain E)] 2.857 8 PA24A_HUMAN Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase), Lysophospholipase (EC 3.1.1.5)] 2.7 3 CREB1_HUMAN Cyclic AMP-responsive element-binding protein 1 (cAMP-responsive element-binding protein 1) (CREB-1) 2.617 2 GCDH_HUMAN Glutaryl-CoA dehydrogenase, mitochondrial (GCD) (EC 1.3.99.7) 2.617 2 IVD_HUMAN Isovaleryl-CoA dehydrogenase, mitochondrial (IVD) (EC 1.3.99.10) 2.617 2 ACDSB_HUMAN Short/branched chain specific acyl-CoA dehydrogenase, mitochondrial (SBCAD) (EC 1.3.99.-) (2-methyl branched chain acyl-CoA dehydrogenase) (2-MEBCAD) (2-methylbutyryl-coenzyme A dehydrogenase) (2-methylbutyryl-CoA dehydrogenase) 2.617 1 ACADS_HUMAN Short-chain specific acyl-CoA dehydrogenase, mitochondrial (SCAD) (EC 1.3.99.2) (Butyryl-CoA dehydrogenase) 2.617 2 ACADM_HUMAN Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (MCAD) (EC 1.3.99.3) 2.617 4 ACAD8_HUMAN Isobutyryl-CoA dehydrogenase, mitochondrial (EC 1.3.99.-) (Acyl-CoA dehydrogenase family member 8) (ACAD-8) (Activator-recruited cofactor 42 kDa component) (ARC42) 2.418 1 CSKP_HUMAN Peripheral plasma membrane protein CASK (hCASK) (EC 2.7.11.1) (Calcium/calmodulin-dependent serine protein kinase) (Protein lin-2 homolog) 2.393 1 Q15111_HUMAN nil 2.393 1 Q8N3E9_HUMAN nil 2.362 8 NQO1_HUMAN NAD(P)H dehydrogenase [quinone] 1 (EC 1.6.5.2) (Quinone reductase 1) (QR1) (NAD(P)H:quinone oxidoreductase 1) (DT-diaphorase) (DTD) (Azoreductase) (Phylloquinone reductase) (Menadione reductase) 2.362 4 NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (EC 1.10.99.2) (NRH dehydrogenase [quinone] 2) (NRH:quinone oxidoreductase 2) (Quinone reductase 2) (QR2) 2.339 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 2.241 1 ADA33_HUMAN Disintegrin and metalloproteinase domain-containing protein 33 (ADAM 33) (EC 3.4.24.-) 2.22 2 KIF1A_HUMAN Kinesin-like protein KIF1A (Axonal transporter of synaptic vesicles) (Microtubule-based motor KIF1A) (Unc-104- and KIF1A-related protein) (hUnc-104) 2.218 2 PYC_HUMAN Pyruvate carboxylase, mitochondrial (EC 6.4.1.1) (Pyruvic carboxylase) (PCB) 2.097 2 ACK1_HUMAN Activated CDC42 kinase 1 (ACK-1) (EC 2.7.10.2) (Tyrosine kinase non-receptor protein 2) 2.096 1 COA1_HUMAN nil 2.096 1 COA2_HUMAN nil 2.052 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 2.028 2 PYR1_HUMAN CAD protein [Includes: Glutamine-dependent carbamoyl-phosphate synthase (EC 6.3.5.5), Aspartate carbamoyltransferase (EC 2.1.3.2), Dihydroorotase (EC 3.5.2.3)] 2.022 1 GBG2_HUMAN Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2 (G gamma-I) 1.987 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 1.987 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 1.864 5 EGFR_HUMAN Epidermal growth factor receptor (EC 2.7.10.1) (Receptor tyrosine-protein kinase erbB-1) (Proto-oncogene c-ErbB-1) 1.864 2 ERBB2_HUMAN Receptor tyrosine-protein kinase erbB-2 (EC 2.7.10.1) (p185erbB2) (Proto-oncogene c-ErbB-2) (Proto-oncogene Neu) (Tyrosine kinase-type cell surface receptor HER2) (Metastatic lymph node gene 19 protein) (MLN 19) (CD antigen CD340) 1.835 1 MET_HUMAN Hepatocyte growth factor receptor (HGF receptor) (EC 2.7.10.1) (Scatter factor receptor) (SF receptor) (HGF/SF receptor) (Tyrosine-protein kinase Met) (Proto-oncogene c-Met) 1.808 6 PA2GA_HUMAN Phospholipase A2, membrane associated (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase 2A) (Group IIA phospholipase A2) (GIIC sPLA2) (Non-pancreatic secretory phospholipase A2) (NPS-PLA2) 1.808 1 PA2GX_HUMAN Group 10 secretory phospholipase A2 (EC 3.1.1.4) (Group X secretory phospholipase A2) (GX sPLA2) (sPLA2-X) (Phosphatidylcholine 2-acylhydrolase 10) 1.783 4 NMDZ1_HUMAN Glutamate [NMDA] receptor subunit zeta-1 (N-methyl-D-aspartate receptor subunit NR1) (NMD-R1) 1.775 1 OPSD_HUMAN Rhodopsin (Opsin-2) 1.732 3 PRDX5_HUMAN Peroxiredoxin-5, mitochondrial (EC 1.11.1.15) (Peroxiredoxin V) (Prx-V) (Peroxisomal antioxidant enzyme) (PLP) (Thioredoxin reductase) (Thioredoxin peroxidase PMP20) (Antioxidant enzyme B166) (AOEB166) (TPx type VI) (Liver tissue 2D-page spot 71B) (Alu corepressor 1) 1.692 1 BGLR_HUMAN Beta-glucuronidase (EC 3.2.1.31) (Beta-G1) 1.672 1 P3C2A_HUMAN Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha (PtdIns-3-kinase C2 subunit alpha) (PI3K-C2-alpha) (EC 2.7.1.154) (Phosphoinositide 3-kinase-C2-alpha) 1.667 1 TSP1_HUMAN Thrombospondin-1 1.655 2 PUR4_HUMAN Phosphoribosylformylglycinamidine synthase (FGAM synthase) (FGAMS) (EC 6.3.5.3) (Formylglycinamide ribotide amidotransferase) (FGARAT) (Formylglycinamide ribotide synthetase) 1.635 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 1.594 16 ACE_HUMAN Angiotensin-converting enzyme (ACE) (EC 3.4.15.1) (EC 3.2.1.-) (Dipeptidyl carboxypeptidase I) (Kininase II) (CD antigen CD143) [Cleaved into: Angiotensin-converting enzyme, soluble form] 1.594 1 ACE2_HUMAN Angiotensin-converting enzyme 2 (EC 3.4.17.-) (ACE-related carboxypeptidase) (Angiotensin-converting enzyme homolog) (ACEH) (Metalloprotease MPROT15) [Cleaved into: Processed angiotensin-converting enzyme 2] 1.594 9 ACET_HUMAN nil 1.585 1 ROCK1_HUMAN Rho-associated protein kinase 1 (EC 2.7.11.1) (Rho-associated, coiled-coil-containing protein kinase 1) (p160 ROCK-1) (p160ROCK) (Renal carcinoma antigen NY-REN-35) 1.575 1 EGLN1_HUMAN Egl nine homolog 1 (EC 1.14.11.-) (Hypoxia-inducible factor prolyl hydroxylase 2) (HIF-prolyl hydroxylase 2) (HIF-PH2) (HPH-2) (Prolyl hydroxylase domain-containing protein 2) (PHD2) (SM-20) 1.573 10 BGAT_HUMAN Histo-blood group ABO system transferase (NAGAT) (Glycoprotein-fucosylgalactoside alpha-N-acetylgalactosaminyltransferase) (EC 2.4.1.40) (Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase) (Histo-blood group A transferase) (A transferase) (Glycoprotein-fucosylgalactoside alpha-galactosyltransferase) (EC 2.4.1.37) (Fucosylglycoprotein 3-alpha-galactosyltransferase) (Histo-blood group B transferase) (B transferase) [Cleaved into: Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase soluble form] 1.573 1 Q9NY01_HUMAN nil 1.56 6 ANPRA_HUMAN Atrial natriuretic peptide receptor 1 (EC 4.6.1.2) (Atrial natriuretic peptide receptor type A) (ANPR-A) (ANP-A) (NPR-A) (Guanylate cyclase A) (GC-A) 1.56 1 ANPRB_HUMAN Atrial natriuretic peptide receptor 2 (EC 4.6.1.2) (Atrial natriuretic peptide receptor type B) (ANPR-B) (ANP-B) (NPR-B) (Guanylate cyclase B) (GC-B) 1.547 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 1.544 2 ADCY7_HUMAN Adenylate cyclase type 7 (EC 4.6.1.1) (Adenylate cyclase type VII) (ATP pyrophosphate-lyase 7) (Adenylyl cyclase 7) 1.519 1 BRAF1_HUMAN nil 1.519 1 ARAF_HUMAN Serine/threonine-protein kinase A-Raf (EC 2.7.11.1) (Proto-oncogene A-Raf-1) (Proto-oncogene A-Raf) (Proto-oncogene Pks) 1.519 1 RAF1_HUMAN RAF proto-oncogene serine/threonine-protein kinase (EC 2.7.11.1) (Proto-oncogene c-RAF) (cRaf) (Raf-1) 1.518 1 KPCB_HUMAN Protein kinase C beta type (PKC-beta) (PKC-B) (EC 2.7.11.13) 1.518 2 KPCA_HUMAN Protein kinase C alpha type (PKC-alpha) (PKC-A) (EC 2.7.11.13) 1.5 4 P4HA1_HUMAN Prolyl 4-hydroxylase subunit alpha-1 (4-PH alpha-1) (EC 1.14.11.2) (Procollagen-proline,2-oxoglutarate-4-dioxygenase subunit alpha-1) 1.5 2 P4HA2_HUMAN Prolyl 4-hydroxylase subunit alpha-2 (4-PH alpha-2) (EC 1.14.11.2) (Procollagen-proline,2-oxoglutarate-4-dioxygenase subunit alpha-2) 1.472 3 RENI_HUMAN Renin (EC 3.4.23.15) (Angiotensinogenase) 1.47 1 SYUA_HUMAN Alpha-synuclein (Non-A beta component of AD amyloid) (Non-A4 component of amyloid precursor) (NACP) 1.467 2 S5A1_HUMAN 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (EC 1.3.99.5) (Steroid 5-alpha-reductase 1) (S5AR 1) (SR type 1) 1.467 2 S5A2_HUMAN 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (EC 1.3.99.5) (Steroid 5-alpha-reductase 2) (S5AR 2) (5 alpha-SR2) (Type II 5-alpha reductase) (SR type 2) 1.45 1 MCCA_HUMAN Methylcrotonoyl-CoA carboxylase subunit alpha, mitochondrial (MCCase subunit alpha) (EC 6.4.1.4) (3-methylcrotonyl-CoA carboxylase 1) (3-methylcrotonyl-CoA:carbon dioxide ligase subunit alpha) (3-methylcrotonyl-CoA carboxylase biotin-containing subunit) 1.45 1 PCCA_HUMAN Propionyl-CoA carboxylase alpha chain, mitochondrial (PCCase subunit alpha) (EC 6.4.1.3) (Propanoyl-CoA:carbon dioxide ligase subunit alpha) 1.425 4 PPAP_HUMAN Prostatic acid phosphatase (EC 3.1.3.2) 1.417 3 IGF1R_HUMAN Insulin-like growth factor 1 receptor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD antigen CD221) [Cleaved into: Insulin-like growth factor 1 receptor alpha chain, Insulin-like growth factor 1 receptor beta chain] 1.417 1 INSR_HUMAN Insulin receptor (IR) (EC 2.7.10.1) (CD antigen CD220) [Cleaved into: Insulin receptor subunit alpha, Insulin receptor subunit beta] 1.393 1 PA2G6_HUMAN 85 kDa calcium-independent phospholipase A2 (CaI-PLA2) (iPLA2) (EC 3.1.1.4) (Group VI phospholipase A2) (GVI PLA2) 1.385 3 IFNB_HUMAN Interferon beta (IFN-beta) (Fibroblast interferon) 1.381 2 KCNK1_HUMAN Potassium channel subfamily K member 1 (Inward rectifying potassium channel protein TWIK-1) (Potassium channel KCNO1) 1.381 2 KCNK6_HUMAN Potassium channel subfamily K member 6 (Inward rectifying potassium channel protein TWIK-2) (TWIK-originated similarity sequence) 1.381 1 KCNK2_HUMAN Potassium channel subfamily K member 2 (Outward rectifying potassium channel protein TREK-1) (TREK-1 K(+) channel subunit) (Two pore potassium channel TPKC1) (Two pore domain potassium channel TREK-1) 1.375 1 CXA1_HUMAN Gap junction alpha-1 protein (Connexin-43) (Cx43) (Gap junction 43 kDa heart protein) 1.374 3 KPYR_HUMAN Pyruvate kinase isozymes R/L (EC 2.7.1.40) (R-type/L-type pyruvate kinase) (Red cell/liver pyruvate kinase) (Pyruvate kinase 1) 1.374 1 KPYM_HUMAN Pyruvate kinase isozymes M1/M2 (EC 2.7.1.40) (Pyruvate kinase muscle isozyme) (Pyruvate kinase 2/3) (Cytosolic thyroid hormone-binding protein) (CTHBP) (Thyroid hormone-binding protein 1) (THBP1) (Opa-interacting protein 3) (OIP-3) (p58) (Tumor M2-PK) 1.34 1 UQCR1_HUMAN nil 1.34 1 IDE_HUMAN Insulin-degrading enzyme (EC 3.4.24.56) (Insulin protease) (Insulinase) (Insulysin) (Abeta-degrading protease) 1.339 2 NUDT9_HUMAN ADP-ribose pyrophosphatase, mitochondrial (EC 3.6.1.13) (ADP-ribose diphosphatase) (Adenosine diphosphoribose pyrophosphatase) (ADPR-PPase) (ADP-ribose phosphohydrolase) (Nucleoside diphosphate-linked moiety X motif 9) (Nudix motif 9) 1.325 2 SMS_HUMAN Somatostatin (Growth hormone release-inhibiting factor) [Cleaved into: Somatostatin-28, Somatostatin-14] 1.318 1 ST14_HUMAN Suppressor of tumorigenicity 14 protein (EC 3.4.21.109) (Serine protease 14) (Matriptase) (Membrane-type serine protease 1) (MT-SP1) (Prostamin) (Serine protease TADG-15) (Tumor-associated differentially-expressed gene 15 protein) 1.31 6 NMDE1_HUMAN Glutamate [NMDA] receptor subunit epsilon-1 (N-methyl D-aspartate receptor subtype 2A) (NMDAR2A) (NR2A) (hNR2A) 1.31 4 NMDE3_HUMAN Glutamate [NMDA] receptor subunit epsilon-3 (N-methyl D-aspartate receptor subtype 2C) (NMDAR2C) (NR2C) #### component 50: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.196 20 SUB414 S(~C)(~H) 0.158 1 SUB330 C(~Br)(~H) 0.14 15 SUB203 >= 4 saturated or aromatic heteroatom-containing ring size 6 0.126 7 SUB202 >= 4 saturated or aromatic nitrogen-containing ring size 6 0.111 37 SUB196 >= 3 saturated or aromatic heteroatom-containing ring size 6 0.104 14 SUB707 O=C-C-C-C-C(=O)-C 0.1 20 SUB195 >= 3 saturated or aromatic nitrogen-containing ring size 6 0.094 53 SUB722 Oc1ccc(N)cc1 0.092 13 SUB630 S-C:C:C-N 0.091 129 SUB183 >= 1 unsaturated non-aromatic carbon-only ring size 6 0.088 6 SUB649 O=N-C:C-N 0.086 1084 SUB309 O-H 0.085 61 SUB785 OC1CCC(N)CC1 0.084 10 SUB36 >= 4 S 0.082 11 SUB774 Clc1c(Cl)cccc1 0.082 11 SUB527 Cl-C:C-Cl 0.082 11 SUB837 ClC1C(Cl)CCCC1 0.082 11 SUB530 Cl-C-C-Cl 0.081 666 SUB529 [#1]-N-C-[#1] 0.078 1 SUB95 >= 1 Au 0.078 1 SUB324 P-H 0.078 1837 SUB284 C-H 0.078 84 SUB253 >= 1 unsaturated non-aromatic carbon-only ring size 10 0.075 3 SUB411 P(~C)(~C) 0.075 12 SUB867 OC1C(O)CCC1 0.075 584 SUB339 C(~C)(~C)(~H)(~N) 0.073 1242 SUB431 C(-C)(-C)(=C) 0.071 243 SUB759 Cc1c(N)cccc1 0.071 340 SUB664 O-C-C-O-[#1] 0.07 401 SUB683 O-C-C-C-C-N 0.068 1836 SUB285 C-C 0.068 279 SUB822 CC1C(N)CCCC1 0.068 6 SUB229 >= 1 saturated or aromatic carbon-only ring size 8 0.067 79 SUB489 N-C=N-[#1] 0.066 37 SUB632 O-C:C-O-[#1] 0.065 1 SUB313 O-Al 0.065 1009 SUB407 O(~C)(~H) 0.064 14 SUB721 Oc1ccc(S)cc1 0.064 14 SUB784 OC1CCC(S)CC1 0.062 1843 SUB10 >= 2 C 0.062 1154 SUB341 C(~C)(~C)(~N) 0.061 297 SUB245 >= 1 saturated or aromatic heteroatom-containing ring size 9 0.061 1 SUB42 >= 1 K 0.06 910 SUB618 C-C-C-O-[#1] 0.06 160 SUB338 C(~C)(~C)(~C)(~O) 0.06 272 SUB799 CC1CC(O)CCC1 0.058 95 SUB648 O=C-N-C-N 0.058 194 SUB736 Cc1cc(O)ccc1 0.056 11 SUB208 >= 5 saturated or aromatic carbon-only ring size 6 0.054 1 SUB82 >= 1 Sb 0.054 3 SUB52 >= 1 Al 0.053 181 SUB386 C(:C)(:C)(:C) 0.051 49 SUB23 >= 16 O 0.051 2 SUB848 OC1CC(N)CC1 0.051 205 SUB387 C(:C)(:C)(:N) 0.051 5 SUB210 >= 5 saturated or aromatic heteroatom-containing ring size 6 0.05 87 SUB651 O=C-N-C=O 0.05 1070 SUB394 N(~C)(~H) 0.049 71 SUB207 >= 5 any ring size 6 0.049 419 SUB537 O=C-C-N 0.048 5 SUB235 >= 2 any ring size 8 0.048 33 SUB293 C-P 0.048 20 SUB764 Oc1c(N)cccc1 0.048 37 SUB760 Cc1c(Cl)cccc1 0.047 333 SUB682 O-C-C-C-C-O 0.046 41 SUB823 CC1C(Cl)CCCC1 0.046 1106 SUB300 N-H 0.046 1513 SUB417 C=C 0.045 35 SUB617 C:C:N:N:C 0.044 1507 SUB442 C(-C)(=C) 0.044 9 SUB349 C(~C)(~H)(~P) 0.043 62 SUB645 C-C=N-N-C 0.043 369 SUB668 C=C-C-O-[#1] 0.043 151 SUB31 >= 1 P 0.043 27 SUB409 O(~H)(~S) 0.042 943 SUB465 N-C-C=C 0.042 245 SUB244 >= 1 saturated or aromatic nitrogen-containing ring size 9 0.042 329 SUB577 N=C-C:C-[#1] 0.041 387 SUB294 C-S 0.041 446 SUB568 O-C-C-O 0.04 433 SUB432 C(-C)(-C)(=N) 0.04 465 SUB242 >= 1 any ring size 9 0.04 150 SUB687 O=C-C-C-C-O 0.04 2 SUB28 >= 2 Na 0.04 1488 SUB352 C(~C)(~N) 0.039 527 SUB572 [#1]-C-O-[#1] 0.038 1324 SUB366 C(~H)(~N) 0.038 234 SUB820 CC1C(O)CCCC1 0.038 449 SUB639 O-C-C-C-N 0.038 49 SUB161 >= 3 saturated or aromatic heteroatom-containing ring size 5 0.038 418 SUB34 >= 1 S 0.037 384 SUB673 O=C-C=C-[#1] 0.037 309 SUB798 CC1CC(C)CCC1 0.036 1375 SUB435 C(-C)(-H)(=C) 0.036 149 SUB426 P=O 0.036 434 SUB249 >= 1 any ring size 10 0.036 149 SUB457 P(-O)(=O) 0.036 817 SUB450 C(-N)(=C) 0.036 150 SUB412 P(~O)(~O) 0.036 150 SUB315 O-P # positive weight on protein domain 0.251 8 PF06512 Sodium ion transport-associated 0.186 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.168 4 PF07885 Ion channel 0.128 1 PF03530 Calcium-activated SK potassium channel 0.128 1 PF02888 Calmodulin binding domain 0.125 4 PF00351 Biopterin-dependent aromatic amino acid hydroxylase 0.121 1 PF00303 Thymidylate synthase 0.119 3 PF01842 ACT domain 0.117 1 PF03073 TspO/MBR family 0.115 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.111 1 PF05649 Peptidase family M13 0.111 1 PF01431 Peptidase family M13 0.107 3 PF00656 Caspase domain 0.1 3 PF00128 Alpha amylase, catalytic domain 0.098 1 PF08534 Redoxin 0.092 29 PF00520 Ion transport protein 0.091 1 PF00348 Polyprenyl synthetase 0.091 1 PF12179 I-kappa-kinase-beta NEMO binding domain 0.09 3 PF01459 Eukaryotic porin 0.089 2 PF00989 PAS fold 0.088 1 PF02180 Bcl-2 homology region 4 0.088 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.088 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.084 4 PF00962 Adenosine/AMP deaminase 0.082 3 PF00156 Phosphoribosyl transferase domain 0.08 3 PF00027 Cyclic nucleotide-binding domain 0.076 1 PF02870 6-O-methylguanine DNA methyltransferase, ribonuclease-like domain 0.076 1 PF01035 6-O-methylguanine DNA methyltransferase, DNA binding domain 0.075 2 PF00619 Caspase recruitment domain 0.074 1 PF00821 Phosphoenolpyruvate carboxykinase 0.073 1 PF03917 Eukaryotic glutathione synthase, ATP binding domain 0.073 1 PF03199 Eukaryotic glutathione synthase 0.071 2 PF00305 Lipoxygenase 0.068 1 PF00340 Interleukin-1 / 18 0.068 2 PF05995 Cysteine dioxygenase type I 0.068 1 PF02394 Interleukin-1 propeptide 0.064 1 PF00097 Zinc finger, C3HC4 type (RING finger), 0.064 1 PF00612 IQ calmodulin-binding motif 0.062 2 PF01406 tRNA synthetases class I (C), catalytic domain 0.06 1 PF00581 Rhodanese-like domain 0.06 1 PF06617 M-phase inducer phosphatase 0.059 1 PF01735 Lysophospholipase catalytic domain 0.055 3 PF01590 GAF domain 0.054 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.054 1 PF08035 Opioids neuropeptide 0.054 1 PF00976 Corticotropin ACTH domain 0.053 7 PF01471 Putative peptidoglycan binding domain 0.053 1 PF00631 GGL domain 0.053 1 PF10413 Amino terminal of the G-protein receptor rhodopsin 0.053 7 PF00045 Hemopexin 0.052 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.051 2 PF11825 Protein of unknown function (DUF3345), 0.051 2 PF01180 Dihydroorotate dehydrogenase 0.05 3 PF00167 Fibroblast growth factor 0.049 14 PF00324 Amino acid permease 0.048 6 PF00168 C2 domain 0.048 1 PF02155 Glucocorticoid receptor 0.047 6 PF00051 Kringle domain 0.046 1 PF00704 Glycosyl hydrolases family 18 0.046 1 PF01607 Chitin binding Peritrophin-A domain 0.046 1 PF10397 Adenylosuccinate lyase C-terminus 0.045 27 PF00089 Trypsin 0.044 12 PF03953 Tubulin C-terminal domain 0.044 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.044 1 PF02146 Sir2 family 0.044 2 PF01234 NNMT/PNMT/TEMT family 0.043 2 PF00068 Phospholipase A2 0.043 1 PF12549 Tyrosine hydroxylase N terminal 0.043 4 PF00709 Adenylosuccinate synthetase 0.042 1 PF10590 Pyridoxine 5"-phosphate oxidase C-terminal dimerisation region 0.042 3 PF03949 Malic enzyme, NAD binding domain 0.042 5 PF00571 CBS domain 0.042 3 PF00390 Malic enzyme, N-terminal domain 0.042 1 PF01243 Pyridoxamine 5"-phosphate oxidase 0.041 1 PF03074 Glutamate-cysteine ligase 0.041 6 PF00248 Aldo/keto reductase family 0.04 6 PF00433 Protein kinase C terminal domain 0.04 8 PF00413 Matrixin 0.039 3 PF00227 Proteasome subunit 0.038 3 PF01490 Transmembrane amino acid transporter protein 0.037 1 PF00342 Phosphoglucose isomerase 0.037 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.037 1 PF01687 Riboflavin kinase 0.037 1 PF00958 GMP synthase C terminal domain 0.036 1 PF00265 Thymidine kinase 0.035 8 PF00079 Serpin (serine protease inhibitor), 0.035 3 PF00310 Glutamine amidotransferases class-II 0.035 1 PF02161 Progesterone receptor 0.034 2 PF03522 K-Cl Co-transporter type 1 (KCC1), 0.033 4 PF00579 tRNA synthetases class I (W and Y), 0.032 10 PF00130 Phorbol esters/diacylglycerol binding domain (C1 domain), 0.032 3 PF08444 Aralkyl acyl-CoA:amino acid N-acyltransferase, C-terminal region 0.032 1 PF00931 NB-ARC domain 0.032 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.032 1 PF00400 WD domain, G-beta repeat 0.032 4 PF00042 Globin 0.032 3 PF06021 Aralkyl acyl-CoA:amino acid N-acyltransferase 0.031 1 PF00806 Pumilio-family RNA binding repeat 0.031 2 PF02887 Pyruvate kinase, alpha/beta domain 0.031 7 PF00056 lactate/malate dehydrogenase, NAD binding domain # high scoring drugs 8.372 6 441074 (S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol 8.372 3 8549 (R)-(6-methoxy-4-quinolyl)-[(2S,5R)-5-vinylquinuclidin-2-yl]methanol 8.118 3 6333901 gold(1+); 3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-thiolate; triethylphosphonium 7.788 0 60654 asetron 6.79 8 3878 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine 6.537 1 636380 decasodium (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfonatooxy-tetrahydropyran-2-carboxylate 6.368 1 2182 6,7-dichloro-5,10-dihydro-3H-imidazo[2,1-b]quinazolin-2-one 5.725 14 3562 2-bromo-2-chloro-1,1,1-trifluoro-ethane 5.577 3 16683036 (2-aminoacetyl)oxyaluminum dihydrate 5.432 2 60838 notecan 5.323 2 216457 [(3R)-quinuclidin-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate; succinic acid 5.19 0 148211 onosetron 4.789 1 4066 10-(quinuclidin-3-ylmethyl)phenothiazine 4.758 14 5862 (2R)-2-amino-3-sulfanyl-propanoic acid 4.754 3 5361 8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid 4.599 6 5281021 (2Z,4S,4aS,5aR,12aS)-2-[amino(hydroxy)methylene]-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione 4.595 5 3108 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(1-piperidyl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol 4.561 2 68617 (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-tetralin-1-amine 4.369 1 121938 8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine 4.338 1 4369393 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 4.338 1 449167 (2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol 4.176 3 60700 otecan 3.991 1 611002 3-(4-hydroxyanilino)indol-2-one 3.975 1 444410 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfooxy-tetrahydropyran-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4,5-dimethoxy-tetrahydropyran-2-carboxylic acid 3.972 1 6058 2-aminoethanethiol 3.952 1 448573 5-fluoro-N-(2-sulfanylethyl)-1H-indole-2-carboxamide 3.914 1 5478838 (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxy-phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid 3.789 1 4369394 (2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol 3.601 1 4369379 6-[(3S)-3-benzylpiperazin-1-yl]-3-(2-naphthyl)-4-(4-pyridyl)pyridazine 3.541 1 3711 3-[3-(2-amino-2-oxo-ethyl)-1-benzyl-2-methyl-indol-5-yl]oxypropylphosphonic acid 3.5 2 40841 gan 3.497 19 1567 2-sulfanylethanol 3.475 0 24466 5-(3,4-dichlorophenyl)-6-methyl-pyrimidine-2,4-diamine 3.443 2 5070 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine 3.327 1 123648 2-nitro-5-sulfanyl-benzoic acid 3.249 1 447271 2-[4-(4-hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-1,2,4-triazine-3,5-dione 3.195 2 5852 (2S)-2-amino-3-methyl-3-sulfanyl-butanoic acid 3.177 5 896 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide 3.083 1 5287617 (1R)-1-[4-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol 3.036 2 1983 N-(4-hydroxyphenyl)acetamide 3.033 1 3038 4,5-dichlorobenzene-1,3-disulfonamide 3.027 4 72886 (2R)-2-amino-3-sulfo-propanoic acid 3.014 2 109 2-amino-3-sulfino-propanoic acid 3.0 1 443371 N-[4-[(2S)-2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide 2.955 2 4075 5-amino-2-hydroxy-benzoic acid 2.943 2 3952261 4-methoxybenzenesulfinate 2.941 0 5358 1-[3-(2-dimethylaminoethyl)-1H-indol-5-yl]-N-methyl-methanesulfonamide 2.932 1 4369491 9-hydroxy-4-phenyl-6H-pyrrolo[3,4-c]carbazole-1,3-dione 2.889 1 5353990 (2Z)-2-[amino(hydroxy)methylene]-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione 2.849 1 1005 2-phosphonooxyprop-2-enoic acid 2.809 12 2265 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine 2.806 1 449146 2,3-dihydroxybenzamide 2.801 1 3333 O3-ethyl O5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate 2.741 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 2.719 1 5289469 (2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-sulfanylheptanoyl]amino]propanoyl]amino]propanoic acid 2.709 3 5288826 phine 2.705 1 16685683 trisodium 1-[[3-carboxylato-5-(1,2-dihydroxyethyl)-2,6,7-trioxa-1l^{4}-stibabicyclo[2.2.1]heptan-1-yl]oxy]-5-(1,2-dihydroxyethyl)-2,6,7-trioxa-1l^{4}-stibabicyclo[2.2.1]heptane-3-carboxylate hydroxide decahydrate 2.686 7 6324770 (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5,6-dihydroxy-indolin-1-ium-2-carboxylate 2.678 1 5287429 5-[[4-[[(1S)-1-acetyl-3-hydroxy-3-oxo-propyl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxy-benzoic acid 2.672 3 93860 [(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid 2.66 5 2471 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid 2.658 1 5983 [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate 2.651 1 448249 (2S)-2-[[(2S)-3-phenyl-2-[[(2R)-3-phenyl-2-sulfanyl-propanoyl]amino]propanoyl]amino]propanoic acid 2.646 1 3092847 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide 2.645 1 5287668 (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methyleneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 2.644 3 446094 (2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol 2.644 1 439352 (2R,3S)-1,4-bis(sulfanyl)butane-2,3-diol 2.643 0 4440 N-methyl-2-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]ethanesulfonamide 2.641 1 4046 [2,8-bis(trifluoromethyl)-4-quinolyl]-(2-piperidyl)methanol 2.639 1 4674 (3-amino-1-hydroxy-1-phosphono-propyl)phosphonic acid 2.634 1 447873 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 2.629 1 447336 [(R)-(benzylamino)-phenyl-methyl]phosphonic acid 2.627 7 772 6-[5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[5-(6-carboxy-4,5-dihydroxy-3-sulfooxy-tetrahydropyran-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxy-tetrahydropyran-2-yl]oxy-4-hydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid 2.623 1 156126 (2S)-2-aminobut-3-enoic acid 2.615 3 10180 1-(2-diethylaminoethylamino)-4-methyl-thioxanthen-9-one 2.615 3 688561 8-hydroxy-5-[(1R,2S)-1-hydroxy-2-(isopropylamino)butyl]-1H-quinolin-2-one 2.614 1 156422 1-[5-tert-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea 2.614 1 65077 5-(dimethylamino)naphthalene-1-sulfonamide 2.6 4 26644 renorphine 2.6 2 40400 renorphine 2.593 1 3132 2-[(2-benzyl-3-sulfanyl-propanoyl)amino]acetic acid 2.559 0 980 4-nitrophenol 2.519 1 11953808 (2R)-3-[(2S,6R,8S,11R)-2-[(E,1R)-3-[(2S,2'R,4R,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylene-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-tetrahydrofuran]-2'-yl]-1-methyl-allyl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methyl-propanoic acid 2.515 5 68841 (2S)-2-amino-3-phosphonooxy-propanoic acid 2.512 1 5287673 (3aR,4R,5R,6R,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]oxazole-4,5-diol 2.512 1 5288116 5,6-dihydrobenzo[h]cinnolin-3-amine 2.512 7 5951 (2S)-2-amino-3-hydroxy-propanoic acid 2.512 1 71077 (2R)-2-amino-3-hydroxy-propanoic acid 2.489 1 3295 6-ethoxy-1,3-benzothiazole-2-sulfonamide 2.482 1 24360 ptothecin 2.444 13 5950 (2S)-2-aminopropanoic acid 2.43 0 123606 N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine 2.426 1 3710 4-[3-(2-amino-2-oxo-ethyl)-1-benzyl-2-methyl-indol-5-yl]oxybutanoic acid 2.418 1 5326888 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide 2.41 1 6323183 2-amino-2,3-dihydrobenzimidazol-5-one 2.401 10 3958 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one 2.396 1 193512 (2-amino-5-sulfamoyl-phenyl)mercury 2.39 2 148124 etaxel 2.377 1 65258 (4-sulfophenyl)mercury 2.377 1 1372 2-(1-benzyl-5-methoxy-2-methyl-indol-3-yl)acetic acid # high scoring proteins 12.97 3 KCNN4_HUMAN Intermediate conductance calcium-activated potassium channel protein 4 (SKCa 4) (SKCa4) (SK4) (KCa3.1) (KCa4) (IKCa1) (IK1) (Putative Gardos channel) 8.48 6 NEP_HUMAN Neprilysin (EC 3.4.24.11) (Neutral endopeptidase 24.11) (Neutral endopeptidase) (NEP) (Enkephalinase) (Atriopeptidase) (Common acute lymphocytic leukemia antigen) (CALLA) (CD antigen CD10) 6.697 5 BCL2_HUMAN Apoptosis regulator Bcl-2 6.49 1 SCN8A_HUMAN Sodium channel protein type 8 subunit alpha (Sodium channel protein type VIII subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.6) 6.176 6 COLI_HUMAN Pro-opiomelanocortin (POMC) (Corticotropin-lipotropin) [Cleaved into: NPP, Melanotropin gamma (Gamma-MSH), Potential peptide, Corticotropin (Adrenocorticotropic hormone) (ACTH), Melanotropin alpha (Alpha-MSH), Corticotropin-like intermediary peptide (CLIP), Lipotropin beta (Beta-LPH), Lipotropin gamma (Gamma-LPH), Melanotropin beta (Beta-MSH), Beta-endorphin, Met-enkephalin] 5.83 3 MGMT_HUMAN Methylated-DNA--protein-cysteine methyltransferase (EC 2.1.1.63) (6-O-methylguanine-DNA methyltransferase) (MGMT) (O-6-methylguanine-DNA-alkyltransferase) 5.568 4 GSHB_HUMAN Glutathione synthetase (GSH synthetase) (GSH-S) (EC 6.3.2.3) (Glutathione synthase) 5.297 5 AMYS_HUMAN nil 5.297 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 5.212 2 IL1B_HUMAN Interleukin-1 beta (IL-1 beta) (Catabolin) 5.024 5 TOP1_HUMAN DNA topoisomerase 1 (EC 5.99.1.2) (DNA topoisomerase I) 5.024 2 TOP1M_HUMAN DNA topoisomerase I, mitochondrial (TOP1mt) (EC 5.99.1.2) 5.005 11 PH4H_HUMAN Phenylalanine-4-hydroxylase (PAH) (EC 1.14.16.1) (Phe-4-monooxygenase) 5.005 3 TPH1_HUMAN Tryptophan 5-hydroxylase 1 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 1) 5.005 1 TPH2_HUMAN Tryptophan 5-hydroxylase 2 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 2) (Neuronal tryptophan hydroxylase) 4.83 1 KCNH6_HUMAN Potassium voltage-gated channel subfamily H member 6 (Voltage-gated potassium channel subunit Kv11.2) (Ether-a-go-go-related gene potassium channel 2) (Ether-a-go-go-related protein 2) (Eag-related protein 2) (ERG-2) (hERG-2) (hERG2) 4.83 15 KCNH2_HUMAN Potassium voltage-gated channel subfamily H member 2 (Voltage-gated potassium channel subunit Kv11.1) (Ether-a-go-go-related gene potassium channel 1) (Ether-a-go-go-related protein 1) (Eag-related protein 1) (ERG-1) (hERG-1) (hERG1) (H-ERG) (Eag homolog) 4.619 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) 4.612 3 MPIP2_HUMAN M-phase inducer phosphatase 2 (EC 3.1.3.48) (Dual specificity phosphatase Cdc25B) 4.499 3 APAF_HUMAN Apoptotic protease-activating factor 1 (APAF-1) 4.454 19 BZRP_HUMAN nil 4.391 2 CASP1_HUMAN Caspase-1 (CASP-1) (EC 3.4.22.36) (Interleukin-1 beta convertase) (IL-1BC) (Interleukin-1 beta-converting enzyme) (IL-1 beta-converting enzyme) (ICE) (p45) [Cleaved into: Caspase-1 subunit p20, Caspase-1 subunit p10] 4.059 6 SCN1A_HUMAN Sodium channel protein type 1 subunit alpha (Sodium channel protein type I subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.1) (Sodium channel protein brain I subunit alpha) 4.059 27 SCN5A_HUMAN Sodium channel protein type 5 subunit alpha (Sodium channel protein type V subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.5) (Sodium channel protein cardiac muscle subunit alpha) (HH1) 4.059 14 SC10A_HUMAN nil 4.059 2 SCN9A_HUMAN Sodium channel protein type 9 subunit alpha (Sodium channel protein type IX subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.7) (Neuroendocrine sodium channel) (hNE-Na) (Peripheral sodium channel 1) (PN1) 4.059 1 SCN3A_HUMAN Sodium channel protein type 3 subunit alpha (Sodium channel protein type III subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.3) (Sodium channel protein brain III subunit alpha) (Voltage-gated sodium channel subtype III) 4.059 1 SCN4A_HUMAN Sodium channel protein type 4 subunit alpha (Sodium channel protein type IV subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.4) (Sodium channel protein skeletal muscle subunit alpha) (SkM1) 4.059 1 SCN2A_HUMAN Sodium channel protein type 2 subunit alpha (Sodium channel protein type II subunit alpha) (Voltage-gated sodium channel subunit alpha Nav1.2) (Sodium channel protein brain II subunit alpha) (HBSC II) 4.033 4 TY3H_HUMAN Tyrosine 3-monooxygenase (EC 1.14.16.2) (Tyrosine 3-hydroxylase) (TH) 3.731 3 PRDX5_HUMAN Peroxiredoxin-5, mitochondrial (EC 1.11.1.15) (Peroxiredoxin V) (Prx-V) (Peroxisomal antioxidant enzyme) (PLP) (Thioredoxin reductase) (Thioredoxin peroxidase PMP20) (Antioxidant enzyme B166) (AOEB166) (TPx type VI) (Liver tissue 2D-page spot 71B) (Alu corepressor 1) 3.493 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) 3.492 6 FPPS_HUMAN Farnesyl pyrophosphate synthase (FPP synthase) (FPS) (Farnesyl diphosphate synthase) [Includes: Dimethylallyltranstransferase (EC 2.5.1.1), Geranyltranstransferase (EC 2.5.1.10)] 3.452 2 IKKB_HUMAN Inhibitor of nuclear factor kappa-B kinase subunit beta (I-kappa-B-kinase beta) (IkBKB) (IKK-beta) (IKK-B) (EC 2.7.11.10) (I-kappa-B kinase 2) (IKK2) (Nuclear factor NF-kappa-B inhibitor kinase beta) (NFKBIKB) 3.228 2 KCNK6_HUMAN Potassium channel subfamily K member 6 (Inward rectifying potassium channel protein TWIK-2) (TWIK-originated similarity sequence) 3.228 2 KCNK1_HUMAN Potassium channel subfamily K member 1 (Inward rectifying potassium channel protein TWIK-1) (Potassium channel KCNO1) 3.228 1 KCNK2_HUMAN Potassium channel subfamily K member 2 (Outward rectifying potassium channel protein TREK-1) (TREK-1 K(+) channel subunit) (Two pore potassium channel TPKC1) (Two pore domain potassium channel TREK-1) 3.187 3 PNPO_HUMAN Pyridoxine-5'-phosphate oxidase (EC 1.4.3.5) (Pyridoxamine-phosphate oxidase) 3.025 8 PA24A_HUMAN Cytosolic phospholipase A2 (cPLA2) (Phospholipase A2 group IVA) [Includes: Phospholipase A2 (EC 3.1.1.4) (Phosphatidylcholine 2-acylhydrolase), Lysophospholipase (EC 3.1.1.5)] 3.02 3 TRI13_HUMAN Tripartite motif-containing protein 13 (Ret finger protein 2) (Putative tumor suppressor RFP2) (Leukemia-associated protein 5) (B-cell chronic lymphocytic leukemia tumor suppressor Leu5) (RING finger protein 77) 2.899 1 KCNH7_HUMAN Potassium voltage-gated channel subfamily H member 7 (Voltage-gated potassium channel subunit Kv11.3) (Ether-a-go-go-related gene potassium channel 3) (Ether-a-go-go-related protein 3) (Eag-related protein 3) (ERG-3) (hERG-3) 2.852 6 PPCKC_HUMAN nil 2.617 2 PUR8_HUMAN Adenylosuccinate lyase (ASL) (EC 4.3.2.2) (Adenylosuccinase) (ASase) 2.591 4 PUR1_HUMAN Amidophosphoribosyltransferase (ATase) (EC 2.4.2.14) (Glutamine phosphoribosylpyrophosphate amidotransferase) (GPAT) 2.418 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 2.418 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 2.37 2 CASP7_HUMAN Caspase-7 (CASP-7) (EC 3.4.22.60) (ICE-like apoptotic protease 3) (ICE-LAP3) (Apoptotic protease Mch-3) (CMH-1) [Cleaved into: Caspase-7 subunit p20, Caspase-7 subunit p11] 2.37 4 CASP3_HUMAN Caspase-3 (CASP-3) (EC 3.4.22.56) (Apopain) (Cysteine protease CPP32) (CPP-32) (Protein Yama) (SREBP cleavage activity 1) (SCA-1) [Cleaved into: Caspase-3 subunit p17, Caspase-3 subunit p12] 2.299 16 THRB_HUMAN Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1, Activation peptide fragment 2, Thrombin light chain, Thrombin heavy chain] 2.22 1 SLC31_HUMAN Neutral and basic amino acid transport protein rBAT (NBAT) (B(0,+)-type amino acid transport protein) (D2h) 2.166 6 C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (C1-THF synthase) [Includes: Methylenetetrahydrofolate dehydrogenase (EC 1.5.1.5), Methenyltetrahydrofolate cyclohydrolase (EC 3.5.4.9), Formyltetrahydrofolate synthetase (EC 6.3.4.3)] 2.102 1 SYAC_HUMAN Alanyl-tRNA synthetase, cytoplasmic (EC 6.1.1.7) (Alanine--tRNA ligase) (AlaRS) (Renal carcinoma antigen NY-REN-42) 2.099 6 MMP8_HUMAN Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL) 2.099 6 MMP12_HUMAN Macrophage metalloelastase (MME) (EC 3.4.24.65) (Matrix metalloproteinase-12) (MMP-12) (Macrophage elastase) (ME) (hME) 2.099 7 MMP13_HUMAN Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13) 2.099 14 MMP3_HUMAN Stromelysin-1 (SL-1) (EC 3.4.24.17) (Matrix metalloproteinase-3) (MMP-3) (Transin-1) 2.076 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 2.052 1 GBG2_HUMAN Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2 (G gamma-I) 2.009 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 2.009 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 2.008 1 PRDX2_HUMAN Peroxiredoxin-2 (EC 1.11.1.15) (Thioredoxin peroxidase 1) (Thioredoxin-dependent peroxide reductase 1) (Thiol-specific antioxidant protein) (TSA) (PRP) (Natural killer cell-enhancing factor B) (NKEF-B) 2.003 1 OPSD_HUMAN Rhodopsin (Opsin-2) 1.998 1 VDAC2_HUMAN Voltage-dependent anion-selective channel protein 2 (VDAC-2) (hVDAC2) (Outer mitochondrial membrane protein porin 2) 1.998 1 VDAC3_HUMAN Voltage-dependent anion-selective channel protein 3 (VDAC-3) (hVDAC3) (Outer mitochondrial membrane protein porin 3) 1.998 1 VDAC1_HUMAN Voltage-dependent anion-selective channel protein 1 (VDAC-1) (hVDAC1) (Outer mitochondrial membrane protein porin 1) (Plasmalemmal porin) (Porin 31HL) (Porin 31HM) 1.955 3 MMP2_HUMAN 72 kDa type IV collagenase (EC 3.4.24.24) (72 kDa gelatinase) (Matrix metalloproteinase-2) (MMP-2) (Gelatinase A) (TBE-1) [Cleaved into: PEX] 1.955 6 MMP9_HUMAN Matrix metalloproteinase-9 (MMP-9) (EC 3.4.24.35) (92 kDa type IV collagenase) (92 kDa gelatinase) (Gelatinase B) (GELB) [Cleaved into: 67 kDa matrix metalloproteinase-9, 82 kDa matrix metalloproteinase-9] 1.898 1 AXN1_HUMAN Axin-1 (Axis inhibition protein 1) (hAxin) 1.894 1 Q8N3E9_HUMAN nil 1.894 1 Q15111_HUMAN nil 1.883 7 MAOM_HUMAN NAD-dependent malic enzyme, mitochondrial (NAD-ME) (EC 1.1.1.38) (Malic enzyme 2) 1.883 1 MAOX_HUMAN NADP-dependent malic enzyme (NADP-ME) (EC 1.1.1.40) (Malic enzyme 1) 1.883 1 MAON_HUMAN NADP-dependent malic enzyme, mitochondrial (NADP-ME) (EC 1.1.1.40) (Malic enzyme 3) 1.848 2 CDO1_HUMAN Cysteine dioxygenase type 1 (EC 1.13.11.20) (Cysteine dioxygenase type I) (CDO-I) (CDO) 1.848 1 Q16857_HUMAN Cysteine dioxygenase (EC 1.13.11.20) (Fragment) 1.846 4 GUAA_HUMAN GMP synthase [glutamine-hydrolyzing] (EC 6.3.5.2) (Glutamine amidotransferase) (GMP synthetase) 1.826 3 HPRT_HUMAN Hypoxanthine-guanine phosphoribosyltransferase (HGPRTase) (HGPRT) (EC 2.4.2.8) 1.826 2 APT_HUMAN Adenine phosphoribosyltransferase (APRT) (EC 2.4.2.7) 1.798 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 1.726 1 KPCB_HUMAN Protein kinase C beta type (PKC-beta) (PKC-B) (EC 2.7.11.13) 1.726 2 KPCA_HUMAN Protein kinase C alpha type (PKC-alpha) (PKC-A) (EC 2.7.11.13) 1.722 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 1.719 1 MMP16_HUMAN Matrix metalloproteinase-16 (MMP-16) (EC 3.4.24.-) (Membrane-type matrix metalloproteinase 3) (MT-MMP 3) (MTMMP3) (Membrane-type-3 matrix metalloproteinase) (MT3-MMP) (MT3MMP) (MMP-X2) 1.706 3 GMPR1_HUMAN GMP reductase 1 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 1) (Guanosine monophosphate reductase 1) 1.706 2 GMPR2_HUMAN GMP reductase 2 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 2) (Guanosine monophosphate reductase 2) 1.697 3 METH_HUMAN Methionine synthase (EC 2.1.1.13) (5-methyltetrahydrofolate--homocysteine methyltransferase) (Vitamin-B12 dependent methionine synthase) (MS) 1.684 1 SYCM_HUMAN Probable cysteinyl-tRNA synthetase, mitochondrial (EC 6.1.1.16) (Cysteine--tRNA ligase) (CysRS) 1.684 1 SYCC_HUMAN Cysteinyl-tRNA synthetase, cytoplasmic (EC 6.1.1.16) (Cysteine--tRNA ligase) (CysRS) 1.681 1 SIRT5_HUMAN NAD-dependent deacetylase sirtuin-5 (EC 3.5.1.-) (SIR2-like protein 5) 1.666 3 KPYR_HUMAN Pyruvate kinase isozymes R/L (EC 2.7.1.40) (R-type/L-type pyruvate kinase) (Red cell/liver pyruvate kinase) (Pyruvate kinase 1) 1.666 1 KPYM_HUMAN Pyruvate kinase isozymes M1/M2 (EC 2.7.1.40) (Pyruvate kinase muscle isozyme) (Pyruvate kinase 2/3) (Cytosolic thyroid hormone-binding protein) (CTHBP) (Thyroid hormone-binding protein 1) (THBP1) (Opa-interacting protein 3) (OIP-3) (p58) (Tumor M2-PK) 1.621 4 ADA_HUMAN Adenosine deaminase (EC 3.5.4.4) (Adenosine aminohydrolase) 1.621 2 AMPD2_HUMAN AMP deaminase 2 (EC 3.5.4.6) (AMP deaminase isoform L) 1.621 2 AMPD3_HUMAN AMP deaminase 3 (EC 3.5.4.6) (AMP deaminase isoform E) (Erythrocyte AMP deaminase) 1.621 3 AMPD1_HUMAN AMP deaminase 1 (EC 3.5.4.6) (Myoadenylate deaminase) (AMP deaminase isoform M) 1.611 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 1.611 1 PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17) (EC 3.1.4.35) 1.611 2 PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) (Cyclic GMP-stimulated phosphodiesterase) (CGS-PDE) (cGSPDE) 1.611 10 PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE) 1.591 2 GSH1_HUMAN Glutamate--cysteine ligase catalytic subunit (EC 6.3.2.2) (Gamma-glutamylcysteine synthetase) (Gamma-ECS) (GCS heavy chain)