#### component 1: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.485 88 SUB841 CC1CC(O)CC1 0.485 88 SUB862 CC1C(O)CCC1 0.458 121 SUB243 >= 1 saturated or aromatic carbon-only ring size 9 0.315 140 SUB861 CC1C(C)CCC1 0.306 84 SUB253 >= 1 unsaturated non-aromatic carbon-only ring size 10 0.29 98 SUB840 CC1CC(C)CC1 0.203 157 SUB145 >= 1 saturated or aromatic carbon-only ring size 5 0.025 235 SUB712 C-C(C)(C)-C-C 0.001 242 SUB335 C(~C)(~C)(~C)(~C) # positive weight on protein domain 0.45 1 PF02159 Oestrogen receptor 0.382 1 PF02155 Glucocorticoid receptor 0.381 2 PF00191 Annexin 0.332 26 PF00105 Zinc finger, C4 type (two domains), 0.331 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.326 1 PF02161 Progesterone receptor 0.249 1 PF02166 Androgen receptor 0.179 1 PF01735 Lysophospholipase catalytic domain 0.148 8 PF00079 Serpin (serine protease inhibitor), 0.071 6 PF00168 C2 domain 0.057 1 PF12497 Estrogen receptor beta 0.046 1 PF08035 Opioids neuropeptide 0.046 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.046 1 PF00976 Corticotropin ACTH domain 0.037 4 PF00690 Cation transporter/ATPase, N-terminus 0.037 4 PF00689 Cation transporting ATPase, C-terminus 0.033 5 PF00122 E1-E2 ATPase 0.028 6 PF00702 haloacid dehalogenase-like hydrolase 0.025 1 PF07648 Kazal-type serine protease inhibitor domain 0.025 1 PF00554 Rel homology domain (RHD), 0.025 2 PF02544 3-oxo-5-alpha-steroid 4-dehydrogenase 0.024 9 PF00048 Small cytokines (intecrine/chemokine), , interleukin-8 like 0.024 1 PF00031 Cystatin domain 0.023 1 PF00212 Atrial natriuretic peptide 0.021 1 PF00418 Tau and MAP protein, tubulin-binding repeat 0.021 1 PF08377 MAP2/Tau projection domain 0.018 20 PF00067 Cytochrome P450 0.017 1 PF00704 Glycosyl hydrolases family 18 0.017 2 PF03137 Organic Anion Transporter Polypeptide (OATP), family 0.017 1 PF01607 Chitin binding Peritrophin-A domain 0.016 1 PF00039 Fibronectin type I domain 0.014 3 PF02898 Nitric oxide synthase, oxygenase domain 0.013 3 PF00531 Death domain 0.013 28 PF00106 short chain dehydrogenase 0.012 1 PF00762 Ferrochelatase 0.011 2 PF00654 Voltage gated chloride channel 0.011 1 PF09164 Vitamin D binding protein, domain III 0.01 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.01 1 PF02180 Bcl-2 homology region 4 0.009 5 PF00258 Flavodoxin 0.009 5 PF00667 FAD binding domain 0.008 2 PF00305 Lipoxygenase 0.007 6 PF00175 Oxidoreductase NAD-binding domain 0.007 2 PF00432 Prenyltransferase and squalene oxidase repeat 0.007 1 PF02038 ATP1G1/PLM/MAT8 family 0.007 1 PF00884 Sulfatase 0.007 2 PF07884 Vitamin K epoxide reductase family 0.005 8 PF00023 Ankyrin repeat 0.003 4 PF01477 PLAT/LH2 domain 0.003 1 PF03921 Intercellular adhesion molecule (ICAM), , N-terminal domain 0.003 1 PF00969 Class II histocompatibility antigen, beta domain 0.003 3 PF01593 Flavin containing amine oxidoreductase 0.003 2 PF00341 Platelet-derived growth factor (PDGF), 0.003 1 PF00032 Cytochrome b(C-terminal), /b6/petD 0.003 1 PF00033 Cytochrome b(N-terminal), /b6/petB 0.003 1 PF04756 OST3 / OST6 family 0.003 1 PF02210 Laminin G domain 0.003 1 PF00377 Prion/Doppel alpha-helical domain 0.002 2 PF05193 Peptidase M16 inactive domain 0.002 2 PF00675 Insulinase (Peptidase family M16), 0.002 2 PF00020 TNFR/NGFR cysteine-rich region 0.002 2 PF00688 TGF-beta propeptide 0.002 1 PF01429 Methyl-CpG binding domain 0.002 2 PF00019 Transforming growth factor beta like domain 0.001 1 PF01431 Peptidase family M13 0.001 1 PF05649 Peptidase family M13 0.001 3 PF00656 Caspase domain 0.001 2 PF01391 Collagen triple helix repeat (20 copies), 0.001 1 PF02394 Interleukin-1 propeptide 0.001 1 PF00340 Interleukin-1 / 18 0.001 1 PF00714 Interferon gamma # high scoring drugs 10.575 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 10.575 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 10.575 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 10.575 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 10.575 1 150310 xymexrenone 10.575 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 10.575 2 9642 ocinonide 10.575 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 10.575 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 10.575 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 10.575 4 28417 azol 10.575 2 6215 andone 10.575 2 443958 inonide 10.575 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 10.575 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 10.575 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 10.575 1 63006 esonide 10.575 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 10.575 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 10.575 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 10.575 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 10.575 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 10.575 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 10.575 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 10.575 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 10.575 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 10.575 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 10.575 1 5284537 roterone 10.575 1 444033 lesonide 10.575 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 10.575 1 5311066 dnacinolone 10.575 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 10.575 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 10.575 3 82153 nisolide 10.575 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 10.575 2 68873 spirenone 10.575 2 15209 randrenolide 10.575 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 10.575 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 10.575 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 10.575 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 10.575 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 10.575 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 10.575 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 10.575 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 9.275 2 656583 lostane 9.275 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 9.275 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 9.275 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 9.275 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 9.1 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 9.1 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 9.1 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 9.1 2 31304 rotoxinum 9.1 1 5878 (1S,3aS,3bR,5aS,9aS,9bS,11aS)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-7-one 9.1 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 9.1 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 9.1 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 9.1 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 9.1 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 9.1 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 9.022 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 8.718 1 261000 (8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 7.799 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 7.799 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 7.799 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 7.799 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 7.799 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 7.799 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 7.799 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 7.799 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 7.799 2 224004 [(2R,5S,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate 7.799 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 7.799 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 7.164 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 6.002 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 6.002 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 6.002 1 9051 (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 6.002 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 6.002 0 8955 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone 6.002 3 5994 (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 6.002 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 6.002 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 6.002 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 6.002 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 5.864 2 149351 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]heptanoic acid 5.864 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 5.864 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 5.864 1 6473773 (Z)-7-[(1R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-cyclopentyl]hept-5-enoic acid 5.864 4 5280360 (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid 5.864 1 5282380 isopropyl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenyl-pentyl]cyclopentyl]hept-5-enoate 5.864 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 5.864 1 5282381 methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyl-oct-1-enyl]-5-oxo-cyclopentyl]heptanoate 5.864 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 5.864 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 5.864 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 4.701 1 5881 (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one 4.701 2 6128 (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 4.701 1 223368 (9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one 4.701 1 60198 (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione # high scoring proteins 21.951 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 19.36 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 17.242 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 14.328 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 10.162 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 10.162 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) 7.814 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)] 7.021 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 5.192 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] 4.867 6 PXR_HUMAN nil 4.867 8 THB1_HUMAN nil 4.867 6 RARG1_HUMAN nil 4.867 1 HNF4G_HUMAN Hepatocyte nuclear factor 4-gamma (HNF-4-gamma) (Nuclear receptor subfamily 2 group A member 2) 4.867 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) 4.867 7 RARA_HUMAN Retinoic acid receptor alpha (RAR-alpha) (Nuclear receptor subfamily 1 group B member 1) 4.867 6 MCR_HUMAN Mineralocorticoid receptor (MR) (Nuclear receptor subfamily 3 group C member 2) 4.867 7 PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (PPAR-alpha) (Nuclear receptor subfamily 1 group C member 1) 4.867 9 VDR_HUMAN Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily 1 group I member 1) 4.867 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) 4.867 8 RXRB_HUMAN Retinoic acid receptor RXR-beta (Retinoid X receptor beta) (Nuclear receptor subfamily 2 group B member 2) 4.867 1 THB2_HUMAN nil 4.867 1 ERR3_HUMAN Estrogen-related receptor gamma (Estrogen receptor-related protein 3) (ERR gamma-2) (Nuclear receptor subfamily 3 group B member 3) 4.867 6 PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group C member 3) 4.867 10 RARG2_HUMAN nil 4.867 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) 4.867 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) 4.867 7 RARB_HUMAN Retinoic acid receptor beta (RAR-beta) (Nuclear receptor subfamily 1 group B member 2) (RAR-epsilon) (HBV-activated protein) 4.867 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) 4.671 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 4.671 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 2.373 2 DAX1_HUMAN nil 2.327 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 2.327 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) 2.327 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 2.089 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 1.923 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)] 1.923 1 SPB5_HUMAN Serpin B5 (Peptidase inhibitor 5) (PI-5) (Maspin) 1.923 2 THBG_HUMAN Thyroxine-binding globulin (T4-binding globulin) (Serpin A7) 1.923 2 A1AT_HUMAN Alpha-1-antitrypsin (Alpha-1 protease inhibitor) (Alpha-1-antiproteinase) (Serpin A1) [Cleaved into: Short peptide from AAT (SPAAT)] 1.923 17 CBG_HUMAN Corticosteroid-binding globulin (CBG) (Transcortin) (Serpin A6) 1.923 2 HEP2_HUMAN Heparin cofactor 2 (Heparin cofactor II) (HC-II) (Protease inhibitor leuserpin-2) (HLS2) (Serpin D1) 1.923 5 PAI1_HUMAN Plasminogen activator inhibitor 1 (PAI-1) (PAI) (Endothelial plasminogen activator inhibitor) (Serpin E1) 1.923 4 ANT3_HUMAN Antithrombin-III (ATIII) (Serpin C1) 1.509 1 MAP2_HUMAN Microtubule-associated protein 2 (MAP-2) 1.34 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) 1.205 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] 1.19 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) 1.036 1 Q8N3E9_HUMAN nil 1.036 1 Q15111_HUMAN nil 0.909 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) 0.847 1 KNG1_HUMAN Kininogen-1 (High molecular weight kininogen) (HMWK) (Williams-Fitzgerald-Flaujeac factor) (Fitzgerald factor) (Alpha-2-thiol proteinase inhibitor) [Cleaved into: Kininogen-1 heavy chain, T-kinin (Ile-Ser-Bradykinin), Bradykinin (Kallidin I), Lysyl-bradykinin (Kallidin II), Kininogen-1 light chain, Low molecular weight growth-promoting factor] 0.802 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)] 0.797 2 KPCA_HUMAN Protein kinase C alpha type (PKC-alpha) (PKC-A) (EC 2.7.11.13) 0.797 1 KPCB_HUMAN Protein kinase C beta type (PKC-beta) (PKC-B) (EC 2.7.11.13) 0.708 5 BCL2_HUMAN Apoptosis regulator Bcl-2 0.64 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 0.64 8 NOS2A_HUMAN nil 0.639 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) 0.597 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) 0.597 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) 0.489 1 AT8A1_HUMAN Probable phospholipid-transporting ATPase IA (EC 3.6.3.1) (Chromaffin granule ATPase II) (ATPase class I type 8A member 1) 0.398 1 HEMH_HUMAN Ferrochelatase, mitochondrial (EC 4.99.1.1) (Protoheme ferro-lyase) (Heme synthase) 0.395 1 SO2B1_HUMAN Solute carrier organic anion transporter family member 2B1 (Solute carrier family 21 member 9) (Organic anion transporter B) (OATP-B) (Organic anion transporter polypeptide-related protein 2) (OATP-RP2) (OATPRP2) 0.362 3 PLPP_HUMAN Pyridoxal phosphate phosphatase (PLP phosphatase) (EC 3.1.3.74) 0.328 3 MTRR_HUMAN Methionine synthase reductase, mitochondrial (MSR) (EC 1.16.1.8) 0.328 2 NCPR_HUMAN NADPH--cytochrome P450 reductase (CPR) (P450R) (EC 1.6.2.4) 0.31 2 HYES_HUMAN Epoxide hydrolase 2 (EC 3.3.2.10) (Soluble epoxide hydrolase) (SEH) (Epoxide hydratase) (Cytosolic epoxide hydrolase) (CEH) 0.264 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] 0.252 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)] 0.238 3 CCL5_HUMAN C-C motif chemokine 5 (Small-inducible cytokine A5) (T-cell-specific protein RANTES) (SIS-delta) (T cell-specific protein P228) (TCP228) (Eosinophil chemotactic cytokine) (EoCP) [Cleaved into: RANTES(3-68), RANTES(4-68)] 0.238 1 CCL8_HUMAN C-C motif chemokine 8 (Small-inducible cytokine A8) (Monocyte chemoattractant protein 2) (Monocyte chemotactic protein 2) (MCP-2) (HC14) [Cleaved into: MCP-2(6-76)] 0.238 1 SCYBA_HUMAN nil 0.238 4 CCL2_HUMAN C-C motif chemokine 2 (Small-inducible cytokine A2) (Monocyte chemoattractant protein 1) (Monocyte chemotactic protein 1) (MCP-1) (Monocyte chemotactic and activating factor) (MCAF) (Monocyte secretory protein JE) (HC11) 0.238 1 SCYB7_HUMAN nil 0.238 1 SDF1_HUMAN Stromal cell-derived factor 1 (SDF-1) (hSDF-1) (C-X-C motif chemokine 12) (Pre-B cell growth-stimulating factor) (PBSF) (Intercrine reduced in hepatomas) (IRH) (hIRH) [Cleaved into: SDF-1-beta(3-72), SDF-1-alpha(3-67)] 0.238 1 CCL20_HUMAN C-C motif chemokine 20 (Small-inducible cytokine A20) (Macrophage inflammatory protein 3 alpha) (MIP-3-alpha) (Liver and activation-regulated chemokine) (CC chemokine LARC) (Beta chemokine exodus-1) [Cleaved into: CCL20(1-67), CCL20(1-64), CCL20(2-70)] 0.238 4 IL8_HUMAN Interleukin-8 (IL-8) (C-X-C motif chemokine 8) (Monocyte-derived neutrophil chemotactic factor) (MDNCF) (T-cell chemotactic factor) (Neutrophil-activating protein 1) (NAP-1) (Protein 3-10C) (Granulocyte chemotactic protein 1) (GCP-1) (Monocyte-derived neutrophil-activating peptide) (MONAP) (Emoctakin) [Cleaved into: MDNCF-a (IL8/NAP1 form I) (GCP/IL-8 protein IV), Interleukin-8 (IL-8(1-77)) (MDNCF-b) (IL8/NAP1 form II) (GCP/IL-8 protein II) ((Ala-IL-8)77), IL-8(5-77), IL-8(6-77) (Lymphocyte-derived neutrophil-activating factor) (LYNAP) (Neutrophil-activating factor) (NAF) (MDNCF-c) (IL8/NAP1 form III) (GCP/IL-8 protein I) ((Ser-IL-8)72), IL-8(7-77) (IL8/NAP1 form IV) (GCP/IL-8 protein V), IL-8(8-77) (IL8/NAP1 form V) (GCP/IL-8 protein VI), IL-8(9-77) (IL8/NAP1 form VI) (GCP/IL-8 protein III)] 0.238 1 CCL23_HUMAN C-C motif chemokine 23 (Small-inducible cytokine A23) (Macrophage inflammatory protein 3) (MIP-3) (Myeloid progenitor inhibitory factor 1) (MPIF-1) (CK-beta-8) (CKB-8) [Cleaved into: CCL23(19-99), CCL23(22-99), CCL23(27-99), CCL23(30-99)] 0.214 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 0.214 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 0.208 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) 0.208 2 STS_HUMAN Steryl-sulfatase (EC 3.1.6.2) (Steroid sulfatase) (Steryl-sulfate sulfohydrolase) (Arylsulfatase C) (ASC) 0.143 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) 0.113 4 ERG7_HUMAN Lanosterol synthase (EC 5.4.99.7) (Oxidosqualene--lanosterol cyclase) (OSC) (hOSC) (2,3-epoxysqualene--lanosterol cyclase) 0.113 1 PGT1_HUMAN nil 0.111 2 DAPK1_HUMAN Death-associated protein kinase 1 (DAP kinase 1) (EC 2.7.11.1) 0.107 2 VKORL_HUMAN Vitamin K epoxide reductase complex subunit 1-like protein 1 (VKORC1-like protein 1) 0.107 6 VKOR1_HUMAN Vitamin K epoxide reductase complex subunit 1 (EC 1.1.4.1) (Vitamin K1 2,3-epoxide reductase subunit 1) 0.093 1 CLCKA_HUMAN Chloride channel protein ClC-Ka (Chloride channel Ka) (ClC-K1) 0.093 1 CLCN2_HUMAN Chloride channel protein 2 (ClC-2) 0.084 1 Q14097_HUMAN Cytochrome P450 2B7 short isoform (CYP2B protein) 0.084 2 CP17A_HUMAN Steroid 17-alpha-hydroxylase/17,20 lyase (EC 1.14.99.9) (Cytochrome P450 17A1) (CYPXVII) (Cytochrome P450-C17) (Cytochrome P450c17) (Steroid 17-alpha-monooxygenase) 0.084 1 CP1B1_HUMAN Cytochrome P450 1B1 (EC 1.14.14.1) (CYPIB1) 0.084 7 CP3A3_HUMAN nil 0.084 1 CP3A5_HUMAN Cytochrome P450 3A5 (EC 1.14.14.1) (CYPIIIA5) (Cytochrome P450-PCN3) (Cytochrome P450 HLp2) 0.084 2 CP2C8_HUMAN Cytochrome P450 2C8 (EC 1.14.14.1) (CYPIIC8) (Cytochrome P450 form 1) (Cytochrome P450 MP-12) (Cytochrome P450 MP-20) (Cytochrome P450 IIC2) (S-mephenytoin 4-hydroxylase) 0.084 2 O14987_HUMAN nil 0.084 1 THAS_HUMAN Thromboxane-A synthase (TXA synthase) (TXS) (EC 5.3.99.5) (Cytochrome P450 5A1) 0.084 5 CP19A_HUMAN Cytochrome P450 19A1 (EC 1.14.14.1) (CYPXIX) (Aromatase) (Estrogen synthase) (Cytochrome P-450AROM) 0.084 2 CP3A4_HUMAN Cytochrome P450 3A4 (Quinine 3-monooxygenase) (EC 1.14.13.67) (CYPIIIA4) (Nifedipine oxidase) (Cytochrome P450 3A3) (CYPIIIA3) (Cytochrome P450 HLp) (Taurochenodeoxycholate 6-alpha-hydroxylase) (EC 1.14.13.97) (Cytochrome P450 NF-25) (Cytochrome P450-PCN1) (Albendazole monooxygenase) (EC 1.14.13.32) (Albendazole sulfoxidase) #### component 2: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.55 12 SUB809 SC1CC(S)CCC1 0.55 12 SUB746 Sc1cc(S)ccc1 0.4 13 SUB769 Sc1c(Cl)cccc1 0.4 13 SUB832 SC1C(Cl)CCCC1 0.179 113 SUB484 N-S-C:C 0.148 152 SUB306 N-S 0.095 37 SUB726 Sc1ccc(N)cc1 0.095 37 SUB789 SC1CCC(N)CC1 0.039 15 SUB727 Sc1ccc(Cl)cc1 0.039 15 SUB790 SC1CCC(Cl)CC1 0.021 190 SUB460 S(=O)(=O) 0.017 179 SUB458 S(-C)(=O) 0.017 179 SUB415 S(~C)(~O) 0.013 164 SUB466 O=S-C-C 0.007 195 SUB459 S(-O)(=O) # positive weight on protein domain 0.779 4 PF00194 Eukaryotic-type carbonic anhydrase 0.331 3 PF08403 Amino acid permease N-terminal 0.323 2 PF02254 TrkA-N domain 0.323 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.152 14 PF00324 Amino acid permease 0.083 4 PF00690 Cation transporter/ATPase, N-terminus 0.083 4 PF00689 Cation transporting ATPase, C-terminus 0.078 29 PF00520 Ion transport protein 0.074 5 PF00122 E1-E2 ATPase 0.066 6 PF00702 haloacid dehalogenase-like hydrolase 0.059 1 PF02038 ATP1G1/PLM/MAT8 family 0.033 1 PF02146 Sir2 family 0.031 1 PF09396 Thrombin light chain 0.024 1 PF02060 Slow voltage-gated potassium channel 0.015 3 PF00167 Fibroblast growth factor 0.015 2 PF03520 KCNQ voltage-gated potassium channel 0.012 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.011 7 PF01007 Inward rectifier potassium channel 0.008 6 PF00051 Kringle domain 0.004 7 PF00045 Hemopexin 0.004 1 PF01916 Deoxyhypusine synthase 0.004 7 PF01471 Putative peptidoglycan binding domain 0.004 8 PF00413 Matrixin 0.003 2 PF02803 Thiolase, C-terminal domain 0.003 2 PF00108 Thiolase, N-terminal domain 0.002 1 PF08912 Rho Binding 0.002 3 PF01590 GAF domain 0.002 1 PF02185 Hr1 repeat 0.001 1 PF10420 Cytokine interleukin-12p40 C-terminus 0.001 1 PF08447 PAS fold 0.001 1 PF00230 Major intrinsic protein 0.001 1 PF08466 Inward rectifier potassium channel N-terminal # high scoring drugs 26.806 5 2343 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 26.806 6 5560 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 26.806 1 4870 6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 26.806 5 2720 6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 26.806 5 3639 6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 26.806 6 4121 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 26.806 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 25.447 1 3038 4,5-dichlorobenzene-1,3-disulfonamide 16.334 5 2315 3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 16.334 6 3647 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 15.044 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 13.685 1 4438 naphthalene-1,3,6-trisulfonic acid 12.199 2 3440 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid 12.199 5 6307 7-chloro-2-ethyl-4-oxo-2,3-dihydro-1H-quinazoline-6-sulfonamide 12.199 2 4170 7-chloro-2-methyl-3-(o-tolyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide 10.84 1 2732 2-chloro-5-(1-hydroxy-3-oxo-isoindolin-1-yl)benzenesulfonamide 10.84 2 3702 4-chloro-N-(2-methylindolin-1-yl)-3-sulfamoyl-benzamide 2.6 1 448661 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-(4-sulfamoylphenyl)benzofuran-6-sulfonamide 2.6 1 5288108 (2R)-3-(1H-indol-3-yl)-2-[[4-(4-phenyl-1-piperidyl)phenyl]sulfonylamino]propanoic acid 2.6 1 5289321 (3Z)-3-[(3S)-3-hydroxy-3-methyl-indolin-2-ylidene]-5-[(4-hydroxy-1-piperidyl)sulfonyl]indolin-2-one 2.6 1 2608 4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide 2.6 1 17134 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide 2.6 1 5328 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide 2.6 1 5287990 4-[[5-[(4-aminocyclohexyl)amino]-3-isopropyl-pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethyl-benzenesulfonamide 2.6 2 5353980 (3E)-6-oxo-3-[[4-(2-pyridylsulfamoyl)phenyl]hydrazono]cyclohexa-1,4-diene-1-carboxylic acid 2.6 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 2.6 1 5330608 4-[[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino]benzenesulfonamide 2.6 1 1944 2-[[2,6-dimethyl-4-[[2-(o-tolyl)acetyl]amino]phenyl]sulfonylamino]acetic acid 2.6 1 193512 (2-amino-5-sulfamoyl-phenyl)mercury 2.6 1 1707 4-(5-bromo-2-oxo-indol-3-yl)azobenzenesulfonamide 2.6 1 5288596 N-[4-[[(1R)-1-(hydroxycarbamoyl)-2-methyl-propyl]-(2-morpholinoethyl)sulfamoyl]phenyl]-4-pentyl-benzamide 2.6 1 5288527 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide 2.6 1 3092847 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide 2.6 1 5289420 O-propyl N-(4-sulfamoylphenyl)carbamothioate 2.6 2 2662 4-[5-(p-tolyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide 2.6 1 1387 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide 2.115 1 2727 1-(4-chlorophenyl)sulfonyl-3-propyl-urea 1.31 1 5287989 5-chloro-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine 1.31 1 2955 4-(4-aminophenyl)sulfonylaniline 1.241 1 446239 N-[(2,5-difluorophenyl)methyl]-4-sulfamoyl-benzamide 1.241 1 3064778 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one 1.241 1 2144 N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-sulfamoyl-benzamide 1.241 7 3019 7-chloro-3-methyl-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide 1.241 1 4316 N2-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide 1.241 2 4911 4-(dipropylsulfamoyl)benzoic acid 1.241 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 1.241 1 4290 N-[(2-fluorophenyl)methyl]-4-sulfamoyl-benzamide 1.241 1 41781 1-isopropyl-3-[[4-(3-methylanilino)-3-pyridyl]sulfonyl]urea 1.241 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 1.241 4 3475 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(p-tolylsulfonyl)urea 1.241 4 129211 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide 1.241 1 3154 4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 1.241 1 5717 cyclopentyl N-[3-[[2-methoxy-4-(o-tolylsulfonylcarbamoyl)phenyl]methyl]-1-methyl-indol-5-yl]carbamate 1.241 1 4849 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid 1.241 1 4288 N-[(2,6-difluorophenyl)methyl]-4-sulfamoyl-benzamide 1.241 2 5312154 (3Z)-3-[hydroxy-(2-pyridylamino)methylene]-2-methyl-1,1-dioxo-thieno[2,3-e]thiazin-4-one 1.241 1 5288859 (4S,6S)-6-methyl-4-(methylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 1.241 3 104865 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide 1.241 1 5284549 (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 1.241 1 9565 N-[5-(2-methoxyethoxy)pyrimidin-2-yl]benzenesulfonamide 1.241 1 5503 1-(azepan-1-yl)-3-(p-tolylsulfonyl)urea 1.241 1 5505 1-butyl-3-(p-tolylsulfonyl)urea 1.241 2 3476 4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide 1.241 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 1.241 1 120231 4-fluorobenzenesulfonamide 1.241 1 5289389 benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonyl-piperazine-1-carboxylate 1.241 1 5226 1,2,3,4-tetrahydroisoquinoline-7-sulfonamide 1.241 10 3488 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-benzamide 1.241 1 5288814 (3R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carbohydroxamic acid 1.241 1 5289531 3-[(2S)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]benzamidine 1.241 1 449096 4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid 1.241 1 3478 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide 1.241 5 2471 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid 1.241 1 4347 N-benzyl-4-sulfamoyl-benzamide 1.241 1 3013848 (4R)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 1.241 1 65077 5-(dimethylamino)naphthalene-1-sulfonamide 1.241 1 1758 N-(4-aminobutyl)-4-sulfamoyl-benzamide 1.241 1 1759 4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide 1.241 1 446274 2,6-difluorobenzenesulfonamide 1.241 1 5326879 [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone 1.241 1 446240 4-sulfamoyl-N-[(2,3,4-trifluorophenyl)methyl]benzamide 1.241 1 446275 3,5-difluorobenzenesulfonamide 1.241 1 5287415 (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(methanesulfonamido)pyrrolidine-2-carbohydroxamic acid 1.241 1 446241 4-sulfamoyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide 1.241 1 446276 N-[(2R)-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide 1.241 1 446242 4-sulfamoyl-N-[(3,4,5-trifluorophenyl)methyl]benzamide 1.241 2 68844 (4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 1.241 1 446277 N-[(2S)-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide 1.241 1 444698 (3R)-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 1.241 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 1.241 1 4369101 (4S)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 1.241 1 4369171 2-(3-methoxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 1.241 1 5289159 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide 1.241 1 444612 (4R)-4-hydroxy-2-(4-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 1.241 1 4369172 2-(3-hydroxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 1.241 1 446238 N-[(2,4-difluorophenyl)methyl]-4-sulfamoyl-benzamide 1.241 1 446237 N-[(4-fluorophenyl)methyl]-4-sulfamoyl-benzamide 1.241 1 5287429 5-[[4-[[(1S)-1-acetyl-3-hydroxy-3-oxo-propyl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxy-benzoic acid 1.241 1 1989 1-(4-acetylphenyl)sulfonyl-3-cyclohexyl-urea 1.241 1 445770 N-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-sulfamoyl-benzamide # high scoring proteins 17.87 1 Q5SQR9_HUMAN nil 17.87 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) 14.787 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) 14.787 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 14.787 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 14.787 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 8.784 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 8.784 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 8.784 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 5.456 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) 5.456 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 5.456 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 5.366 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 2.233 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) 1.544 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 1.544 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 1.534 2 S12A5_HUMAN Solute carrier family 12 member 5 (Electroneutral potassium-chloride cotransporter 2) (K-Cl cotransporter 2) (hKCC2) (Neuronal K-Cl cotransporter) 1.534 2 CTR2_HUMAN Low affinity cationic amino acid transporter 2 (CAT-2) (CAT2) (Solute carrier family 7 member 2) 1.534 3 LAT2_HUMAN Large neutral amino acids transporter small subunit 2 (L-type amino acid transporter 2) (hLAT2) (Solute carrier family 7 member 8) 1.534 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) 1.534 1 S12A7_HUMAN Solute carrier family 12 member 7 (Electroneutral potassium-chloride cotransporter 4) (K-Cl cotransporter 4) 1.534 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) 1.534 3 CTR4_HUMAN Cationic amino acid transporter 4 (CAT-4) (CAT4) (Solute carrier family 7 member 4) 1.534 3 XCT_HUMAN Cystine/glutamate transporter (Amino acid transport system xc-) (xCT) (Solute carrier family 7 member 11) (Calcium channel blocker resistance protein CCBR1) 1.534 3 CTR3_HUMAN Cationic amino acid transporter 3 (CAT-3) (Cationic amino acid transporter y+) (Solute carrier family 7 member 3) 1.458 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] 1.251 1 AT8A1_HUMAN Probable phospholipid-transporting ATPase IA (EC 3.6.3.1) (Chromaffin granule ATPase II) (ATPase class I type 8A member 1) 1.242 1 SIRT5_HUMAN NAD-dependent deacetylase sirtuin-5 (EC 3.5.1.-) (SIR2-like protein 5) 1.022 3 PLPP_HUMAN Pyridoxal phosphate phosphatase (PLP phosphatase) (EC 3.1.3.74) 0.957 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) 0.954 2 HYES_HUMAN Epoxide hydrolase 2 (EC 3.3.2.10) (Soluble epoxide hydrolase) (SEH) (Epoxide hydratase) (Cytosolic epoxide hydrolase) (CEH) 0.914 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) 0.887 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) 0.541 2 CAC1H_HUMAN Voltage-dependent T-type calcium channel subunit alpha-1H (Voltage-gated calcium channel subunit alpha Cav3.2) (Low-voltage-activated calcium channel alpha1 3.2 subunit) 0.541 3 CAC1I_HUMAN Voltage-dependent T-type calcium channel subunit alpha-1I (Voltage-gated calcium channel subunit alpha Cav3.3) (Ca(v)3.3) 0.541 1 TRPM8_HUMAN Transient receptor potential cation channel subfamily M member 8 (Long transient receptor potential channel 6) (LTrpC-6) (LTrpC6) (Transient receptor potential p8) (Trp-p8) 0.541 8 CAC1G_HUMAN Voltage-dependent T-type calcium channel subunit alpha-1G (Voltage-gated calcium channel subunit alpha Cav3.1) (Cav3.1c) (NBR13) 0.527 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) 0.476 1 TRPA1_HUMAN Transient receptor potential cation channel subfamily A member 1 (Ankyrin-like with transmembrane domains protein 1) (Transformation-sensitive protein p120) 0.465 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) 0.465 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) 0.465 1 CAC1F_HUMAN Voltage-dependent L-type calcium channel subunit alpha-1F (Voltage-gated calcium channel subunit alpha Cav1.4) 0.465 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) 0.465 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) 0.465 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) 0.448 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) 0.442 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) 0.442 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) 0.406 1 KCNC4_HUMAN Potassium voltage-gated channel subfamily C member 4 (Voltage-gated potassium channel subunit Kv3.4) (KSHIIIC) 0.384 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) 0.384 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) 0.384 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) 0.384 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) 0.384 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) 0.384 14 SC10A_HUMAN nil 0.384 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) 0.341 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) 0.324 5 FGF2_HUMAN Heparin-binding growth factor 2 (HBGF-2) (Basic fibroblast growth factor) (BFGF) 0.324 5 FGF1_HUMAN Heparin-binding growth factor 1 (HBGF-1) (Acidic fibroblast growth factor) (aFGF) (Beta-endothelial cell growth factor) (ECGF-beta) 0.324 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) 0.246 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 0.17 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) 0.16 14 MMP3_HUMAN Stromelysin-1 (SL-1) (EC 3.4.24.17) (Matrix metalloproteinase-3) (MMP-3) (Transin-1) 0.16 6 MMP12_HUMAN Macrophage metalloelastase (MME) (EC 3.4.24.65) (Matrix metalloproteinase-12) (MMP-12) (Macrophage elastase) (ME) (hME) 0.16 6 MMP8_HUMAN Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL) 0.16 7 MMP13_HUMAN Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13) 0.157 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] 0.157 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] 0.153 1 PROZ_HUMAN Vitamin K-dependent protein Z 0.153 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] 0.153 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] 0.153 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] 0.153 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] 0.15 1 THIL_HUMAN Acetyl-CoA acetyltransferase, mitochondrial (EC 2.3.1.9) (Acetoacetyl-CoA thiolase) (T2) 0.15 1 THIC_HUMAN Acetyl-CoA acetyltransferase, cytosolic (EC 2.3.1.9) (Cytosolic acetoacetyl-CoA thiolase) (Acetyl-CoA transferase-like protein) 0.149 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) 0.149 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) 0.149 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) 0.149 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) 0.149 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) 0.149 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) 0.141 3 DHYS_HUMAN Deoxyhypusine synthase (DHS) (EC 2.5.1.46) 0.118 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) 0.102 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] 0.102 1 APOA_HUMAN Apolipoprotein(a) (Apo(a)) (Lp(a)) (EC 3.4.21.-) 0.061 1 PROS_HUMAN Vitamin K-dependent protein S 0.039 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 0.039 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] 0.038 1 O43923_HUMAN Metalloproteinase 0.036 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) 0.021 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) 0.01 1 AQP1_HUMAN Aquaporin-1 (AQP-1) (Aquaporin-CHIP) (Water channel protein for red blood cells and kidney proximal tubule) (Urine water channel) 0.009 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] #### component 3: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.66 1176 SUB372 C(~H)(:C)(:C) 0.333 1219 SUB571 C:C-C-C 0.326 1209 SUB609 C-C-C-C:C 0.326 1209 SUB596 C:C-C-C-C 0.322 1206 SUB669 C-C:C-C-C 0.322 1206 SUB635 C-C-C:C-C 0.151 1177 SUB619 C:C-C-C:C 0.109 1205 SUB553 C:C-C:C 0.022 1193 SUB604 C-C:C:C-C # positive weight on protein domain 0.636 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.291 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.213 9 PF00209 Sodium:neurotransmitter symporter family 0.193 4 PF03098 Animal haem peroxidase 0.176 4 PF00194 Eukaryotic-type carbonic anhydrase 0.154 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.154 1 PF00204 DNA gyrase B 0.154 1 PF08070 DTHCT (NUC029), region 0.143 8 PF06512 Sodium ion transport-associated 0.128 29 PF00520 Ion transport protein 0.121 1 PF03073 TspO/MBR family 0.075 2 PF00989 PAS fold 0.063 3 PF00027 Cyclic nucleotide-binding domain 0.062 1 PF09396 Thrombin light chain 0.055 3 PF00102 Protein-tyrosine phosphatase 0.054 1 PF00186 Dihydrofolate reductase 0.048 3 PF01593 Flavin containing amine oxidoreductase 0.046 1 PF00576 HIUase/Transthyretin family 0.042 3 PF08403 Amino acid permease N-terminal 0.038 7 PF01007 Inward rectifier potassium channel 0.033 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.029 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.026 13 PF00005 ABC transporter 0.02 2 PF02254 TrkA-N domain 0.02 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.018 2 PF07884 Vitamin K epoxide reductase family 0.017 1 PF05649 Peptidase family M13 0.017 3 PF01401 Angiotensin-converting enzyme 0.017 1 PF01431 Peptidase family M13 0.015 18 PF00017 SH2 domain 0.015 10 PF00664 ABC transporter transmembrane region 0.011 1 PF02159 Oestrogen receptor 0.01 43 PF00069 Protein kinase domain 0.009 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.009 1 PF12497 Estrogen receptor beta 0.008 11 PF00018 SH3 domain 0.007 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.007 1 PF08983 Domain of unknown function (DUF1856), 0.006 4 PF00042 Globin 0.002 20 PF00067 Cytochrome P450 0.001 27 PF00089 Trypsin # high scoring drugs 1.91 1 3132 2-[(2-benzyl-3-sulfanyl-propanoyl)amino]acetic acid 1.91 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 1.91 1 448011 2-[4-[(3-benzyl-4-hydroxy-phenyl)methyl]-3,5-dimethyl-phenoxy]acetic acid 1.91 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 1.91 1 448014 1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea 1.91 2 54892 (3S)-2-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 1.91 1 2144 N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-sulfamoyl-benzamide 1.91 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 1.91 3 3827 otifen 1.91 1 5289110 N4,N6-bis[(4-fluoro-3-methyl-phenyl)methyl]pyrimidine-4,6-dicarboxamide 1.91 1 2905 2-dimethylaminoethyl 2-(1-hydroxycyclopentyl)-2-phenyl-acetate 1.91 2 72281 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one 1.91 1 449096 4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid 1.91 2 16682734 3,5-dioxa-4l^{2}-bismabicyclo[4.4.0]deca-1(10),6,8-trien-2-one hydrate 1.91 1 5289111 N4,N6-bis(3-pyridylmethyl)pyrimidine-4,6-dicarboxamide 1.91 1 2145 3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione 1.91 1 176870 N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine 1.91 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 1.91 2 4020 5-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-ol 1.91 2 64692 (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-3-hydroxy-2-phenyl-propanoate 1.91 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 1.91 1 4369524 5-(4,4-dimethyl-2-thioxo-1H-3,1-benzoxazin-6-yl)-1-methyl-pyrrole-2-carbonitrile 1.91 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 1.91 2 3826 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid 1.91 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 1.91 1 3202 ethyl-(3-hydroxyphenyl)-dimethyl-ammonium 1.91 1 657095 3-(4-amino-1-tert-butyl-pyrazolo[3,4-d]pyrimidin-3-yl)phenol 1.91 4 3825 2-(3-benzoylphenyl)propanoic acid 1.91 1 447392 2-[[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-1-naphthyl]-oxalo-amino]benzoic acid 1.91 1 123631 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine 1.91 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 1.91 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 1.91 1 4290 N-[(2-fluorophenyl)methyl]-4-sulfamoyl-benzamide 1.91 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 1.91 1 448288 (2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(p-tolyl)butanehydrazide 1.91 1 9651 anthamine 1.91 3 4642 (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenyl-acetate 1.91 10 72287 (2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethyl-propan-1-amine 1.91 2 30819 (2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid 1.91 1 5287864 N-[(1S)-1-[[(E,1S)-3-(benzenesulfonyl)-1-phenethyl-allyl]carbamoyl]-3-methyl-butyl]morpholine-4-carboxamide 1.91 2 656932 [(1R)-2-[3-[methyl-[1-(naphthalene-2-carbonyl)-4-piperidyl]carbamoyl]-2-naphthyl]-1-(1-naphthyl)-2-oxo-ethyl]phosphonic acid 1.91 1 3311411 phenylmethanesulfinic acid 1.91 1 2484 1-(4-tert-butylphenyl)-N-methyl-N-(1-naphthylmethyl)methanamine 1.91 1 2216 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine 1.91 2 3759 N'-benzyl-5-methyl-isoxazole-3-carbohydrazide 1.91 3 37464 (2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol 1.91 1 7099 acridine-3,6-diamine 1.91 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 1.91 2 3821 2-(2-chlorophenyl)-2-(methylamino)cyclohexanone 1.91 4 3475 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(p-tolylsulfonyl)urea 1.91 1 5287799 N-[(1S)-1-[[(1R)-2-benzyloxy-1-cyano-ethyl]carbamoyl]-3-methyl-butyl]morpholine-4-carboxamide 1.91 1 5288238 3-(4-fluorophenyl)-1-hydroxy-2-(4-pyridyl)pyrrolo[3,2-b]pyridine 1.91 1 193512 (2-amino-5-sulfamoyl-phenyl)mercury 1.91 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 1.91 1 16133850 IPARATIDE 1.91 4 6167 N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide 1.91 2 62296 N-[3-methyl-1-[2-(2-thienyl)ethyl]-4-piperidyl]-N-phenyl-propanamide 1.91 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 1.91 1 1615 1-(1,3-benzodioxol-5-yl)-N-methyl-propan-2-amine 1.91 1 2218 N',N'-diethyl-N-indan-2-yl-N-phenyl-propane-1,3-diamine 1.91 1 447815 5-methyl-6-[(3,4,5-trimethoxy-N-methyl-anilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 1.91 1 60815 methyl 1-(3-methoxy-3-oxo-propyl)-4-(N-propanoylanilino)piperidine-4-carboxylate 1.91 2 3476 4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide 1.91 1 441281 2-benzhydryloxyethyl(dimethyl)ammonium; 8-chloro-1,3-dimethyl-2-oxo-purin-6-olate 1.91 1 444732 (2E,4E,6R)-7-(4-dimethylaminophenyl)-4,6-dimethyl-7-oxo-hepta-2,4-dienehydroxamic acid 1.91 1 5289389 benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonyl-piperazine-1-carboxylate 1.91 1 1400 1-tert-butyl-3-(p-tolyl)pyrazolo[3,4-d]pyrimidin-4-amine 1.91 1 5280452 (3E)-3-[hydroxy-(2-pyridylamino)methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 1.91 2 2764 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 1.91 1 124087 loratadine 1.91 1 60817 2-amino-7-(3-pyridylmethyl)-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 1.91 1 3478 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide 1.91 3 2761 1-benzhydryl-4-cinnamyl-piperazine 1.91 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 1.91 1 17134 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide 1.91 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 1.91 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 1.91 1 5245 [1-hydroxy-1-phosphono-2-(3-pyridyl)ethyl]phosphonic acid 1.91 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 1.91 1 3543 N2-(4-aminocyclohexyl)-N6-benzyl-9-cyclopentyl-purine-2,6-diamine 1.91 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 1.91 1 2554 benzo[b][1]benzazepine-11-carboxamide 1.91 1 447873 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 1.91 1 5359271 ylmorphine 1.91 1 37393 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol 1.91 1 6236 sodium [(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-methyl-amino]methanesulfonate 1.91 1 115355 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione 1.91 1 657108 5-chloro-N-[2-[cyclopentyl(2-hydroxyethyl)amino]-2-oxo-ethyl]-1H-indole-2-carboxamide 1.91 5 8223 otamin 1.91 1 5359272 orphanol 1.91 1 441350 (2S)-2-amino-3-(4-hydroxyphenyl)-2-methyl-propanoic acid 1.91 1 4369171 2-(3-methoxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 1.91 3 5452 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine 1.91 5 5311 8-(hydroxyamino)-8-oxo-N-phenyl-octanamide 1.91 1 4369172 2-(3-hydroxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 1.91 2 5362124 2-[(3S)-3-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid 1.91 2 5362391 5-[(E)-[3-pyridyl-[3-(trifluoromethyl)phenyl]methylene]amino]oxypentanoic acid 1.91 1 39391 2-vinylbenzaldehyde 1.91 1 8226 hylergonovine 1.91 2 16129715 Unknown # high scoring proteins 17.952 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 13.602 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 4.428 19 BZRP_HUMAN nil 4.139 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) 4.139 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) 3.511 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) 3.511 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) 3.511 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 3.511 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 3.191 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) 3.191 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 3.191 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 3.191 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 2.925 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 2.677 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) 2.677 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) 2.677 14 SC10A_HUMAN nil 2.677 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) 2.677 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) 2.677 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) 2.677 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) 2.677 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) 2.65 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) 2.65 5 PE2R1_HUMAN Prostaglandin E2 receptor EP1 subtype (PGE2 receptor EP1 subtype) (PGE receptor EP1 subtype) (Prostanoid EP1 receptor) 2.65 34 ADRB1_HUMAN Beta-1 adrenergic receptor (Beta-1 adrenoreceptor) (Beta-1 adrenoceptor) 2.65 30 ACM2_HUMAN Muscarinic acetylcholine receptor M2 2.65 1 NPSR1_HUMAN Neuropeptide S receptor (G-protein coupled receptor 154) (G-protein coupled receptor for asthma susceptibility) (G-protein coupled receptor PGR14) 2.65 1 OPSD_HUMAN Rhodopsin (Opsin-2) 2.65 2 LSHR_HUMAN Lutropin-choriogonadotropic hormone receptor (LH/CG-R) (Luteinizing hormone receptor) (LSH-R) (LHR) 2.65 1 SSR1_HUMAN Somatostatin receptor type 1 (SS-1-R) (SS1-R) (SS1R) (SRIF-2) 2.65 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) 2.65 2 MTR1A_HUMAN Melatonin receptor type 1A (Mel1a receptor) (Mel-1A-R) 2.65 1 OPRX_HUMAN Nociceptin receptor (Orphanin FQ receptor) (Kappa-type 3 opioid receptor) (KOR-3) 2.65 1 FPR1_HUMAN fMet-Leu-Phe receptor (fMLP receptor) (N-formyl peptide receptor) (FPR) (N-formylpeptide chemoattractant receptor) 2.65 1 PE2R4_HUMAN Prostaglandin E2 receptor EP4 subtype (PGE2 receptor EP4 subtype) (PGE receptor EP4 subtype) (Prostanoid EP4 receptor) 2.65 2 PE2R3_HUMAN Prostaglandin E2 receptor EP3 subtype (PGE2 receptor EP3 subtype) (PGE receptor EP3 subtype) (Prostanoid EP3 receptor) (PGE2-R) 2.65 4 PI2R_HUMAN Prostacyclin receptor (Prostanoid IP receptor) (Prostaglandin I2 receptor) (PGI2 receptor) (PGI receptor) 2.65 1 BKRB2_HUMAN B2 bradykinin receptor (BK-2 receptor) (B2R) 2.65 9 DRD3_HUMAN D(3) dopamine receptor (Dopamine D3 receptor) 2.65 4 ADRB3_HUMAN Beta-3 adrenergic receptor (Beta-3 adrenoreceptor) (Beta-3 adrenoceptor) 2.65 18 OPRK_HUMAN Kappa-type opioid receptor (K-OR-1) (KOR-1) 2.65 1 SSR5_HUMAN Somatostatin receptor type 5 (SS-5-R) (SS5-R) (SS5R) 2.65 10 ADA2C_HUMAN Alpha-2C adrenergic receptor (Alpha-2C adrenoreceptor) (Alpha-2C adrenoceptor) (Alpha-2CAR) (Alpha-2 adrenergic receptor subtype C4) 2.65 4 DRD5_HUMAN D(1B) dopamine receptor (D1beta dopamine receptor) (D(5) dopamine receptor) (Dopamine D5 receptor) 2.65 22 ACM3_HUMAN Muscarinic acetylcholine receptor M3 2.65 1 CLTR2_HUMAN Cysteinyl leukotriene receptor 2 (CysLTR2) (G-protein coupled receptor HG57) (HPN321) (G-protein coupled receptor GPCR21) (hGPCR21) 2.65 1 CCKAR_HUMAN Cholecystokinin receptor type A (CCK-A receptor) (CCK-AR) (Cholecystokinin-1 receptor) (CCK1-R) 2.65 1 P2RY2_HUMAN P2Y purinoceptor 2 (P2Y2) (P2U purinoceptor 1) (P2U1) (ATP receptor) (Purinergic receptor) 2.65 1 SUCR1_HUMAN Succinate receptor 1 (G-protein coupled receptor 91) (P2Y purinoceptor 1-like) 2.65 3 CNR1_HUMAN Cannabinoid receptor 1 (CB1) (CB-R) (CANN6) 2.65 11 ADA2B_HUMAN Alpha-2B adrenergic receptor (Alpha-2B adrenoreceptor) (Alpha-2B adrenoceptor) (Alpha-2BAR) (Alpha-2 adrenergic receptor subtype C2) 2.65 12 ACM4_HUMAN Muscarinic acetylcholine receptor M4 2.65 1 NTR2_HUMAN Neurotensin receptor type 2 (NT-R-2) (NTR2) (Levocabastine-sensitive neurotensin receptor) 2.65 18 OPRD_HUMAN Delta-type opioid receptor (D-OR-1) (DOR-1) 2.65 52 ADA1A_HUMAN Alpha-1A adrenergic receptor (Alpha-1A adrenoreceptor) (Alpha-1A adrenoceptor) (Alpha-1C adrenergic receptor) (Alpha-adrenergic receptor 1c) 2.65 1 PD2R_HUMAN Prostaglandin D2 receptor (PGD2 receptor) (PGD receptor) (Prostanoid DP receptor) 2.65 1 OXYR_HUMAN Oxytocin receptor (OT-R) 2.65 28 DRD1_HUMAN D(1A) dopamine receptor (Dopamine D1 receptor) 2.65 1 FFAR1_HUMAN Free fatty acid receptor 1 (G-protein coupled receptor 40) 2.65 1 EDNRA_HUMAN Endothelin-1 receptor (Endothelin A receptor) (hET-AR) (ETA-R) (ET-A) 2.65 1 FSHR_HUMAN Follicle-stimulating hormone receptor (FSH-R) (Follitropin receptor) 2.65 63 HRH1_HUMAN Histamine H1 receptor (HH1R) (H1R) 2.65 17 ADA1D_HUMAN Alpha-1D adrenergic receptor (Alpha-1D adrenoreceptor) (Alpha-1D adrenoceptor) (Alpha-1A adrenergic receptor) (Alpha-adrenergic receptor 1a) 2.65 3 V1BR_HUMAN Vasopressin V1b receptor (V1bR) (Vasopressin V3 receptor) (AVPR V3) (AVPR V1b) (Antidiuretic hormone receptor 1b) 2.65 51 ACM1_HUMAN Muscarinic acetylcholine receptor M1 2.65 10 ACM5_HUMAN Muscarinic acetylcholine receptor M5 2.65 11 AGTR1_HUMAN Type-1 angiotensin II receptor (Angiotensin II type-1 receptor) (AT1) (AT1AR) (AT1BR) 2.65 1 GPR18_HUMAN N-arachidonyl glycine receptor (NAGly receptor) (G-protein coupled receptor 18) 2.65 5 AA1R_HUMAN Adenosine receptor A1 2.65 33 ADRB2_HUMAN Beta-2 adrenergic receptor (Beta-2 adrenoreceptor) (Beta-2 adrenoceptor) 2.65 6 GNRHR_HUMAN Gonadotropin-releasing hormone receptor (GnRH receptor) (GnRH-R) 2.65 3 NK1R_HUMAN Substance-P receptor (SPR) (NK-1 receptor) (NK-1R) (Tachykinin receptor 1) 2.65 3 V2R_HUMAN Vasopressin V2 receptor (V2R) (AVPR V2) (Renal-type arginine vasopressin receptor) (Antidiuretic hormone receptor) 2.65 1 EDNRB_HUMAN Endothelin B receptor (ET-BR) (ET-B) (Endothelin receptor non-selective type) 2.65 1 GASR_HUMAN Gastrin/cholecystokinin type B receptor (CCK-B receptor) (CCK-BR) (Cholecystokinin-2 receptor) (CCK2-R) 2.65 4 P2Y12_HUMAN P2Y purinoceptor 12 (P2Y12) (P2Y12 platelet ADP receptor) (P2Y(ADP)) (ADP-glucose receptor) (ADPG-R) (P2Y(AC)) (P2Y(cyc)) (P2T(AC)) (SP1999) 2.65 1 ACTHR_HUMAN Adrenocorticotropic hormone receptor (ACTH receptor) (ACTH-R) (Adrenocorticotropin receptor) (Melanocortin receptor 2) (MC2-R) 2.65 6 CLTR1_HUMAN Cysteinyl leukotriene receptor 1 (CysLTR1) (Cysteinyl leukotriene D4 receptor) (LTD4 receptor) (G-protein coupled receptor HG55) (HMTMF81) 2.65 1 TA2R_HUMAN Thromboxane A2 receptor (TXA2-R) (Prostanoid TP receptor) 2.65 3 PF2R_HUMAN Prostaglandin F2-alpha receptor (PGF2-alpha receptor) (PGF receptor) (Prostanoid FP receptor) 2.65 9 DRD4_HUMAN D(4) dopamine receptor (Dopamine D4 receptor) (D(2C) dopamine receptor) 2.65 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) 2.65 1 TAAR1_HUMAN Trace amine-associated receptor 1 (Trace amine receptor 1) (TaR-1) 2.65 2 AA3R_HUMAN Adenosine receptor A3 2.65 1 HRH3_HUMAN Histamine H3 receptor (HH3R) (H3R) (G-protein coupled receptor 97) 2.65 1 MTR1B_HUMAN Melatonin receptor type 1B (Mel1b receptor) (Mel-1B-R) 2.65 1 HRH4_HUMAN Histamine H4 receptor (HH4R) (H4R) (G-protein coupled receptor 105) (GPRv53) (SP9144) (AXOR35) (Pfi-013) 2.65 8 HRH2_HUMAN Histamine H2 receptor (HH2R) (H2R) (Gastric receptor I) 2.65 2 AA2BR_HUMAN Adenosine receptor A2b 2.65 3 PE2R2_HUMAN Prostaglandin E2 receptor EP2 subtype (PGE2 receptor EP2 subtype) (PGE receptor EP2 subtype) (Prostanoid EP2 receptor) 2.65 2 G109A_HUMAN G-protein coupled receptor 109A (Niacin receptor 1) (Nicotinic acid receptor) (G-protein coupled receptor HM74A) 2.65 3 GNRR2_HUMAN Putative gonadotropin-releasing hormone II receptor (GnRH II receptor) (GnRH-II-R) (Type II GnRH receptor) 2.65 2 NK2R_HUMAN Substance-K receptor (SKR) (Neurokinin A receptor) (NK-2 receptor) (NK-2R) (Tachykinin receptor 2) 2.65 32 ADA1B_HUMAN Alpha-1B adrenergic receptor (Alpha-1B adrenoreceptor) (Alpha-1B adrenoceptor) 2.65 34 OPRM_HUMAN Mu-type opioid receptor (M-OR-1) (MOR-1) (Mu opioid receptor) (MOP) (hMOP) (Mu opiate receptor) 2.65 31 ADA2A_HUMAN Alpha-2A adrenergic receptor (Alpha-2A adrenoreceptor) (Alpha-2A adrenoceptor) (Alpha-2AAR) (Alpha-2 adrenergic receptor subtype C10) 2.65 1 CNR2_HUMAN Cannabinoid receptor 2 (CB-2) (hCB2) (CB2) (CX5) 2.65 2 AA2AR_HUMAN Adenosine receptor A2a 2.65 51 DRD2_HUMAN D(2) dopamine receptor (Dopamine D2 receptor) 2.613 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] #### component 4: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.58 242 SUB335 C(~C)(~C)(~C)(~C) 0.458 235 SUB712 C-C(C)(C)-C-C 0.409 129 SUB183 >= 1 unsaturated non-aromatic carbon-only ring size 6 0.324 261 SUB777 CC1CCC(C)CC1 0.323 196 SUB250 >= 1 saturated or aromatic carbon-only ring size 10 0.195 309 SUB798 CC1CC(C)CCC1 0.155 160 SUB338 C(~C)(~C)(~C)(~O) 0.126 346 SUB819 CC1C(C)CCCC1 # positive weight on protein domain 0.407 26 PF00105 Zinc finger, C4 type (two domains), 0.406 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.397 1 PF02159 Oestrogen receptor 0.344 2 PF00191 Annexin 0.322 1 PF02155 Glucocorticoid receptor 0.282 1 PF02161 Progesterone receptor 0.213 1 PF02166 Androgen receptor 0.157 1 PF01735 Lysophospholipase catalytic domain 0.13 8 PF00079 Serpin (serine protease inhibitor), 0.112 1 PF08035 Opioids neuropeptide 0.112 1 PF00976 Corticotropin ACTH domain 0.112 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.077 12 PF03953 Tubulin C-terminal domain 0.077 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.062 6 PF00168 C2 domain 0.055 2 PF11825 Protein of unknown function (DUF3345), 0.055 1 PF00097 Zinc finger, C3HC4 type (RING finger), 0.044 1 PF12497 Estrogen receptor beta 0.03 1 PF01429 Methyl-CpG binding domain 0.029 28 PF00106 short chain dehydrogenase 0.029 2 PF02544 3-oxo-5-alpha-steroid 4-dehydrogenase 0.029 2 PF03137 Organic Anion Transporter Polypeptide (OATP), family 0.027 2 PF00305 Lipoxygenase 0.027 3 PF00643 B-box zinc finger 0.026 1 PF07648 Kazal-type serine protease inhibitor domain 0.024 1 PF08491 Squalene epoxidase 0.024 2 PF00040 Fibronectin type II domain 0.023 20 PF00067 Cytochrome P450 0.022 1 PF06327 Domain of Unknown Function (DUF1053), 0.021 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.021 1 PF02180 Bcl-2 homology region 4 0.019 1 PF00918 Gastrin/cholecystokinin family 0.019 1 PF00653 Inhibitor of Apoptosis domain 0.019 2 PF01122 Eukaryotic cobalamin-binding protein 0.018 4 PF01477 PLAT/LH2 domain 0.017 2 PF04622 ERG2 and Sigma1 receptor like protein 0.015 2 PF00170 bZIP transcription factor 0.014 1 PF02173 pKID domain 0.014 1 PF01160 Vertebrate endogenous opioids neuropeptide 0.014 1 PF00212 Atrial natriuretic peptide 0.013 5 PF03765 CRAL/TRIO, N-terminus 0.013 5 PF00650 CRAL/TRIO domain 0.013 1 PF00031 Cystatin domain 0.013 1 PF00554 Rel homology domain (RHD), 0.012 1 PF03308 ArgK protein 0.012 1 PF01642 Methylmalonyl-CoA mutase 0.012 1 PF01923 Cobalamin adenosyltransferase 0.012 9 PF00048 Small cytokines (intecrine/chemokine), , interleukin-8 like 0.012 3 PF00656 Caspase domain 0.011 1 PF00762 Ferrochelatase 0.011 1 PF08377 MAP2/Tau projection domain 0.011 1 PF00418 Tau and MAP protein, tubulin-binding repeat 0.009 2 PF02310 B12 binding domain 0.008 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.008 1 PF00377 Prion/Doppel alpha-helical domain 0.008 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.008 1 PF00204 DNA gyrase B 0.008 1 PF03572 Peptidase family S41 0.008 1 PF08070 DTHCT (NUC029), region 0.008 5 PF00625 Guanylate kinase 0.008 1 PF06907 Latexin 0.008 1 PF00884 Sulfatase 0.007 1 PF03921 Intercellular adhesion molecule (ICAM), , N-terminal domain 0.007 3 PF00183 Hsp90 protein 0.007 1 PF00969 Class II histocompatibility antigen, beta domain 0.007 3 PF00531 Death domain 0.006 1 PF02394 Interleukin-1 propeptide 0.006 6 PF08763 Voltage gated calcium channel IQ domain 0.006 1 PF00340 Interleukin-1 / 18 0.006 2 PF00341 Platelet-derived growth factor (PDGF), 0.005 14 PF00061 Lipocalin / cytosolic fatty-acid binding protein family 0.004 1 PF00489 Interleukin-6/G-CSF/MGF family 0.004 2 PF00357 Integrin alpha cytoplasmic region 0.004 1 PF00714 Interferon gamma 0.004 2 PF00432 Prenyltransferase and squalene oxidase repeat 0.004 1 PF03957 Jun-like transcription factor 0.003 3 PF10565 N-methyl D-aspartate receptor 2B3 C-terminus 0.003 1 PF00385 chromo (CHRromatin Organisation MOdifier), domain 0.002 2 PF00890 FAD binding domain 0.002 2 PF02803 Thiolase, C-terminal domain 0.002 2 PF00019 Transforming growth factor beta like domain 0.002 1 PF01244 Membrane dipeptidase (Peptidase family M19), 0.002 1 PF06466 PCAF (P300/CBP-associated factor), N-terminal domain 0.002 2 PF00020 TNFR/NGFR cysteine-rich region 0.002 2 PF00108 Thiolase, N-terminal domain 0.002 1 PF01327 Polypeptide deformylase 0.002 2 PF00688 TGF-beta propeptide 0.002 1 PF00439 Bromodomain 0.001 3 PF08441 Integrin alpha 0.001 1 PF00032 Cytochrome b(C-terminal), /b6/petD 0.001 1 PF01425 Amidase 0.001 1 PF00033 Cytochrome b(N-terminal), /b6/petB # high scoring drugs 7.151 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 7.151 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 7.151 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 7.151 8 26721 rphine 7.151 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 7.151 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 7.151 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 7.151 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 7.151 2 9642 ocinonide 7.151 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 7.151 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 7.151 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 7.151 2 656583 lostane 7.151 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 7.151 2 6215 andone 7.151 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 7.151 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 7.151 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 7.151 1 63006 esonide 7.151 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 7.151 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 7.151 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 7.151 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 7.151 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 7.151 1 444033 lesonide 7.151 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 7.151 2 443958 inonide 7.151 3 82153 nisolide 7.151 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 7.151 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 7.151 2 15209 randrenolide 7.151 1 13769 (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione 7.151 4 28417 azol 7.151 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 7.151 2 68873 spirenone 7.151 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 7.151 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 7.151 1 5311066 dnacinolone 7.151 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 7.151 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 7.151 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 7.151 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 7.151 1 150310 xymexrenone 7.151 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 7.151 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 6.598 1 60198 (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione 6.598 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 6.598 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 6.598 3 5284371 eine 6.598 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 6.598 1 5359271 ylmorphine 6.598 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 6.598 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 6.598 3 5288826 phine 6.598 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 6.598 1 5462328 cetylmorphine 6.598 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 6.598 3 5994 (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 6.598 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 6.598 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 6.598 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 6.598 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 6.598 2 6128 (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 6.598 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 6.098 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 6.098 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 6.098 1 5284537 roterone 5.665 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 5.545 1 5881 (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one 5.545 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 5.545 1 223368 (9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one 5.545 0 8955 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone 5.545 1 9051 (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 5.542 4 5360515 trexone 5.542 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 5.542 1 6323452 hylnaloxonium 5.542 1 5284604 morphone 5.542 4 5284596 oxone 5.542 3 5284603 codone 5.542 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 5.542 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 5.542 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 5.542 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 5.542 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 5.542 3 5361092 orphanol 5.542 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 5.542 1 5878 (1S,3aS,3bR,5aS,9aS,9bS,11aS)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-7-one 5.542 2 40400 renorphine 5.542 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 5.542 4 26644 renorphine 5.542 3 5360630 buphine 5.165 2 148124 etaxel 5.165 2 36314 litaxel 4.99 2 224004 [(2R,5S,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate 4.99 1 3922 6-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)cyclopropyl]pyridine-3-carboxylic acid 4.99 7 60164 6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylic acid 4.99 1 82146 4-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)vinyl]benzoic acid 4.99 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 4.99 1 2484 1-(4-tert-butylphenyl)-N-methyl-N-(1-naphthylmethyl)methanamine 4.99 2 40841 gan # high scoring proteins 20.982 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 18.124 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 16.596 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 13.981 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 12.589 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] 9.085 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) 9.085 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 7.594 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 7.373 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 7.373 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 6.766 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)] 5.909 7 RARA_HUMAN Retinoic acid receptor alpha (RAR-alpha) (Nuclear receptor subfamily 1 group B member 1) 5.909 6 PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group C member 3) 5.909 1 HNF4G_HUMAN Hepatocyte nuclear factor 4-gamma (HNF-4-gamma) (Nuclear receptor subfamily 2 group A member 2) 5.909 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) 5.909 6 RARG1_HUMAN nil 5.909 7 PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (PPAR-alpha) (Nuclear receptor subfamily 1 group C member 1) 5.909 9 VDR_HUMAN Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily 1 group I member 1) 5.909 10 RARG2_HUMAN nil 5.909 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) 5.909 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) 5.909 1 THB2_HUMAN nil 5.909 1 ERR3_HUMAN Estrogen-related receptor gamma (Estrogen receptor-related protein 3) (ERR gamma-2) (Nuclear receptor subfamily 3 group B member 3) 5.909 8 THB1_HUMAN nil 5.909 6 MCR_HUMAN Mineralocorticoid receptor (MR) (Nuclear receptor subfamily 3 group C member 2) 5.909 8 RXRB_HUMAN Retinoic acid receptor RXR-beta (Retinoid X receptor beta) (Nuclear receptor subfamily 2 group B member 2) 5.909 7 RARB_HUMAN Retinoic acid receptor beta (RAR-beta) (Nuclear receptor subfamily 1 group B member 2) (RAR-epsilon) (HBV-activated protein) 5.909 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) 5.909 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) 5.909 6 PXR_HUMAN nil 2.854 2 DAX1_HUMAN nil 2.539 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) 1.629 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) 1.6 5 PAI1_HUMAN Plasminogen activator inhibitor 1 (PAI-1) (PAI) (Endothelial plasminogen activator inhibitor) (Serpin E1) 1.6 4 ANT3_HUMAN Antithrombin-III (ATIII) (Serpin C1) 1.6 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)] 1.6 2 THBG_HUMAN Thyroxine-binding globulin (T4-binding globulin) (Serpin A7) 1.6 17 CBG_HUMAN Corticosteroid-binding globulin (CBG) (Transcortin) (Serpin A6) 1.6 1 SPB5_HUMAN Serpin B5 (Peptidase inhibitor 5) (PI-5) (Maspin) 1.6 2 HEP2_HUMAN Heparin cofactor 2 (Heparin cofactor II) (HC-II) (Protease inhibitor leuserpin-2) (HLS2) (Serpin D1) 1.6 2 A1AT_HUMAN Alpha-1-antitrypsin (Alpha-1 protease inhibitor) (Alpha-1-antiproteinase) (Serpin A1) [Cleaved into: Short peptide from AAT (SPAAT)] 1.56 2 TBB4_HUMAN Tubulin beta-4 chain (Tubulin 5 beta) 1.56 2 TBA1_HUMAN nil 1.56 6 TBB2_HUMAN nil 1.56 2 TBA8_HUMAN Tubulin alpha-8 chain (Alpha-tubulin 8) (Tubulin alpha chain-like 2) 1.56 2 TBA6_HUMAN nil 1.56 2 TBA3_HUMAN nil 1.56 2 TBAK_HUMAN nil 1.56 6 TBB1_HUMAN Tubulin beta-1 chain 1.56 2 TBA2_HUMAN nil 1.56 2 TBB4Q_HUMAN Putative tubulin beta-4q chain 1.56 2 TBB3_HUMAN Tubulin beta-3 chain (Tubulin beta-III) (Tubulin beta-4 chain) 1.56 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 1.461 5 BCL2_HUMAN Apoptosis regulator Bcl-2 0.993 2 MBD2_HUMAN Methyl-CpG-binding domain protein 2 (Methyl-CpG-binding protein MBD2) (Demethylase) (DMTase) 0.925 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 0.925 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 0.871 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 0.815 1 Q8N3E9_HUMAN nil 0.815 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) 0.815 1 Q15111_HUMAN nil 0.776 3 CREB1_HUMAN Cyclic AMP-responsive element-binding protein 1 (cAMP-responsive element-binding protein 1) (CREB-1) 0.771 3 ERG1_HUMAN Squalene monooxygenase (EC 1.14.99.7) (Squalene epoxidase) (SE) 0.72 1 MAP2_HUMAN Microtubule-associated protein 2 (MAP-2) 0.703 2 ADCY7_HUMAN Adenylate cyclase type 7 (EC 4.6.1.1) (Adenylate cyclase type VII) (ATP pyrophosphate-lyase 7) (Adenylyl cyclase 7) 0.675 1 KPCB_HUMAN Protein kinase C beta type (PKC-beta) (PKC-B) (EC 2.7.11.13) 0.675 2 KPCA_HUMAN Protein kinase C alpha type (PKC-alpha) (PKC-A) (EC 2.7.11.13) 0.646 1 SO2B1_HUMAN Solute carrier organic anion transporter family member 2B1 (Solute carrier family 21 member 9) (Organic anion transporter B) (OATP-B) (Organic anion transporter polypeptide-related protein 2) (OATP-RP2) (OATPRP2) 0.626 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) 0.626 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) 0.58 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)] 0.57 2 BIRC4_HUMAN nil 0.532 2 MUTA_HUMAN Methylmalonyl-CoA mutase, mitochondrial (MCM) (EC 5.4.99.2) (Methylmalonyl-CoA isomerase) 0.506 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] 0.491 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] 0.491 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] 0.459 1 Q96S41_HUMAN nil 0.459 1 MEFV_HUMAN Pyrin (Marenostrin) 0.395 3 JUN_HUMAN Transcription factor AP-1 (Activator protein 1) (AP1) (Proto-oncogene c-Jun) (V-jun avian sarcoma virus 17 oncogene homolog) (p39) 0.373 2 TCO1_HUMAN Transcobalamin-1 (TC-1) (Transcobalamin I) (TC I) (TCI) 0.373 2 TCO2_HUMAN Transcobalamin-2 (TC-2) (Transcobalamin II) (TC II) (TCII) 0.373 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)] 0.372 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)] 0.358 1 KNG1_HUMAN Kininogen-1 (High molecular weight kininogen) (HMWK) (Williams-Fitzgerald-Flaujeac factor) (Fitzgerald factor) (Alpha-2-thiol proteinase inhibitor) [Cleaved into: Kininogen-1 heavy chain, T-kinin (Ile-Ser-Bradykinin), Bradykinin (Kallidin I), Lysyl-bradykinin (Kallidin II), Kininogen-1 light chain, Low molecular weight growth-promoting factor] 0.341 2 IL1B_HUMAN Interleukin-1 beta (IL-1 beta) (Catabolin) 0.315 2 Q99720_HUMAN nil 0.315 1 Q5T1J1_HUMAN Opioid receptor, sigma 1 (HCG20471, isoform CRA_c) 0.298 2 MMAA_HUMAN Methylmalonic aciduria type A protein, mitochondrial 0.298 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) 0.294 1 HEMH_HUMAN Ferrochelatase, mitochondrial (EC 4.99.1.1) (Protoheme ferro-lyase) (Heme synthase) 0.282 1 CRAL_HUMAN nil 0.282 1 S14L4_HUMAN SEC14-like protein 4 (Tocopherol-associated protein 3) 0.282 2 TTPA_HUMAN Alpha-tocopherol transfer protein (Alpha-TTP) 0.282 2 S14L2_HUMAN SEC14-like protein 2 (Alpha-tocopherol-associated protein) (TAP) (hTAP) (Supernatant protein factor) (SPF) (Squalene transfer protein) 0.282 1 S14L3_HUMAN SEC14-like protein 3 (Tocopherol-associated protein 2) 0.204 2 LIPP_HUMAN Pancreatic triacylglycerol lipase (Pancreatic lipase) (PL) (EC 3.1.1.3) 0.204 3 LIPL_HUMAN Lipoprotein lipase (LPL) (EC 3.1.1.34) 0.178 1 PRIO_HUMAN Major prion protein (PrP) (PrP27-30) (PrP33-35C) (ASCR) (CD antigen CD230) 0.175 2 STS_HUMAN Steryl-sulfatase (EC 3.1.6.2) (Steroid sulfatase) (Steryl-sulfate sulfohydrolase) (Arylsulfatase C) (ASC) 0.146 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) #### component 5: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.656 24 SUB750 Nc1cc(N)ccc1 0.503 31 SUB813 NC1CC(N)CCC1 0.373 57 SUB589 O=C-C-C=O 0.239 212 SUB582 O=C-C-C-O 0.239 212 SUB643 O-C-C-C=O 0.161 253 SUB433 C(-C)(-C)(=O) 0.111 88 SUB365 C(~F)(:C) 0.108 20 SUB764 Oc1c(N)cccc1 0.102 131 SUB625 O=C-C:C-N 0.04 369 SUB668 C=C-C-O-[#1] 0.019 324 SUB624 O=C-C:C-C 0.018 24 SUB117 >= 1 saturated or aromatic carbon-only ring size 3 # positive weight on protein domain 0.541 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.541 1 PF00204 DNA gyrase B 0.541 1 PF08070 DTHCT (NUC029), region 0.246 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.067 2 PF00273 Serum albumin family 0.062 12 PF03953 Tubulin C-terminal domain 0.062 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.048 3 PF00102 Protein-tyrosine phosphatase 0.046 1 PF00576 HIUase/Transthyretin family 0.035 13 PF00005 ABC transporter 0.034 2 PF00405 Transferrin 0.034 1 PF09396 Thrombin light chain 0.032 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.031 2 PF01061 ABC-2 type transporter 0.025 10 PF00664 ABC transporter transmembrane region 0.025 2 PF07884 Vitamin K epoxide reductase family 0.023 2 PF00754 F5/8 type C domain 0.022 18 PF00017 SH2 domain 0.021 2 PF08919 F-actin binding 0.02 4 PF03098 Animal haem peroxidase 0.019 11 PF00018 SH3 domain 0.019 1 PF01735 Lysophospholipase catalytic domain 0.018 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.016 1 PF01187 Macrophage migration inhibitory factor (MIF), 0.016 16 PF00282 Pyridoxal-dependent decarboxylase conserved domain 0.015 2 PF00305 Lipoxygenase 0.015 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.014 1 PF03957 Jun-like transcription factor 0.014 8 PF00079 Serpin (serine protease inhibitor), 0.014 5 PF00291 Pyridoxal-phosphate dependent enzyme 0.014 13 PF03171 2OG-Fe(II), oxygenase superfamily 0.013 3 PF00656 Caspase domain 0.013 4 PF00254 FKBP-type peptidyl-prolyl cis-trans isomerase 0.012 18 PF00043 Glutathione S-transferase, C-terminal domain 0.012 1 PF00076 RNA recognition motif. (a.k.a. RRM, RBD, or RNP domain), 0.012 3 PF03949 Malic enzyme, NAD binding domain 0.012 1 PF02260 FATC domain 0.012 1 PF02259 FAT domain 0.012 6 PF00168 C2 domain 0.012 4 PF01477 PLAT/LH2 domain 0.012 1 PF02155 Glucocorticoid receptor 0.012 3 PF00390 Malic enzyme, N-terminal domain 0.012 11 PF00266 Aminotransferase class-V 0.012 1 PF08771 Rapamycin binding domain 0.011 19 PF02798 Glutathione S-transferase, N-terminal domain 0.011 4 PF00229 TNF(Tumour Necrosis Factor), family 0.011 1 PF00340 Interleukin-1 / 18 0.011 1 PF02394 Interleukin-1 propeptide 0.011 2 PF00493 MCM2/3/5 family 0.01 2 PF01180 Dihydroorotate dehydrogenase 0.01 2 PF01347 Lipoprotein amino terminal region 0.01 6 PF01023 S-100/ICaBP type calcium binding domain 0.01 2 PF00341 Platelet-derived growth factor (PDGF), 0.009 1 PF08659 KR domain 0.009 2 PF00040 Fibronectin type II domain 0.009 2 PF02803 Thiolase, C-terminal domain 0.009 2 PF00989 PAS fold 0.009 1 PF00698 Acyl transferase domain 0.009 3 PF00271 Helicase conserved C-terminal domain 0.009 1 PF00377 Prion/Doppel alpha-helical domain 0.009 1 PF02801 Beta-ketoacyl synthase, C-terminal domain 0.009 19 PF00155 Aminotransferase class I and II 0.009 2 PF00108 Thiolase, N-terminal domain 0.009 1 PF00109 Beta-ketoacyl synthase, N-terminal domain 0.009 1 PF00975 Thioesterase domain 0.008 5 PF00071 Ras family 0.008 2 PF00176 SNF2 family N-terminal domain 0.008 1 PF01202 Shikimate kinase 0.008 2 PF00191 Annexin 0.008 2 PF00085 Thioredoxin 0.008 3 PF02793 Hormone receptor domain 0.008 1 PF12491 Apolipoprotein B100 C terminal 0.008 3 PF00454 Phosphatidylinositol 3- and 4-kinase 0.008 1 PF02059 Interleukin-3 0.008 1 PF06448 Domain of Unknown Function (DUF1081), 0.008 3 PF00002 7 transmembrane receptor (Secretin family), 0.008 2 PF00170 bZIP transcription factor 0.007 2 PF01391 Collagen triple helix repeat (20 copies), 0.007 2 PF01082 Copper type II ascorbate-dependent monooxygenase, N-terminal domain 0.007 2 PF02525 Flavodoxin-like fold 0.007 1 PF03062 MBOAT family 0.007 5 PF00755 Choline/Carnitine o-acyltransferase 0.007 3 PF00027 Cyclic nucleotide-binding domain 0.007 1 PF00385 chromo (CHRromatin Organisation MOdifier), domain 0.006 1 PF00274 Fructose-bisphosphate aldolase class-I 0.006 1 PF00342 Phosphoglucose isomerase 0.006 1 PF00860 Permease family 0.006 1 PF08429 PLU-1-like protein 0.006 1 PF02025 Interleukin 5 0.006 3 PF00058 Low-density lipoprotein receptor repeat class B 0.006 1 PF10637 Oxoglutarate and iron-dependent oxygenase degradation C-term 0.006 2 PF02824 TGS domain 0.006 1 PF02375 jmjN domain 0.006 1 PF01388 ARID/BRIGHT DNA binding domain 0.006 2 PF03034 Phosphatidyl serine synthase 0.006 1 PF05721 Phytanoyl-CoA dioxygenase (PhyH), 0.006 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.006 1 PF01826 Trypsin Inhibitor like cysteine rich domain 0.006 1 PF08742 C8 domain 0.006 2 PF02668 Taurine catabolism dioxygenase TauD, TfdA family # high scoring drugs 15.624 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 15.624 2 5379 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 15.469 1 4583 oxacin 15.469 1 149096 OFLOXACIN 14.578 1 60464 5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid 14.578 2 2764 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 14.422 1 4539 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 14.422 2 51081 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 14.422 1 3948 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 10.359 1 449394 (2S)-2-acetamido-3-[4-(4-hydroxy-3,5-dinitro-phenoxy)phenyl]propanoic acid 9.759 1 444763 6-(oxaloamino)-1H-indole-5-carboxylic acid 9.734 1 4630909 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one 9.658 1 656969 ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate 9.26 1 4369496 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide 9.26 5 5291 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide 9.26 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 9.211 3 2435 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine 9.211 1 447961 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]thiazol-2-amine 9.211 1 34633 ethyl N-[10-(3-morpholinopropanoyl)phenothiazin-2-yl]carbamate 9.211 1 7099 acridine-3,6-diamine 9.211 1 5487 6-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-7-amine 9.211 3 97535 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 9.211 1 24239 6-nitro-1H-indazole 9.211 1 446752 5-methyl-6-[(5-quinolylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 4.899 3 13342 blastine 4.899 1 5978 cristine 4.899 1 60780 orelbine 4.899 1 40839 desine 4.83 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 4.674 1 3229 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid 4.05 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 4.05 2 3899 5-methyl-N-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxamide 3.754 1 448661 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-(4-sulfamoylphenyl)benzofuran-6-sulfonamide 3.754 2 6335412 (3Z)-3-[[4-(2-carboxyethylcarbamoyl)phenyl]hydrazono]-6-oxo-cyclohexa-1,4-diene-1-carboxylic acid 3.754 1 448660 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N,N-dimethyl-benzofuran-6-sulfonamide 3.754 1 3022 dibenzofuran-4,6-dicarboxylic acid 3.754 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 3.705 2 5353980 (3E)-6-oxo-3-[[4-(2-pyridylsulfamoyl)phenyl]hydrazono]cyclohexa-1,4-diene-1-carboxylic acid 3.653 3 2157 (2-butylbenzofuran-3-yl)-[4-(2-diethylaminoethyloxy)-3,5-diiodo-phenyl]methanone 3.604 1 10132 2-oxopropanedioic acid 3.604 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 3.604 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 3.393 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 3.393 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 3.393 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 3.234 1 5289613 ethyl 7-hydroxy-2-oxo-chromene-3-carboxylate 3.133 1 6323374 (2R)-2-(hydroxycarbamoyl)-4-methyl-pentanoic acid 3.133 2 2809 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid 3.133 1 448650 4-oxo-1,2,5-oxadiazole-3-carboxylic acid 3.133 1 45 2-hydroxypropanedioic acid 3.133 1 867 malonic acid 3.133 1 445784 2-[4-[(2S)-2-[[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]carbamoylamino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid 3.133 1 498142 azanide; cyclobutane-1,1-dicarboxylic acid; platinum 2.545 1 115355 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione 2.51 1 447994 5-[2-fluoro-5-[(E)-3-(3-hydroxy-2-methoxycarbonyl-phenoxy)prop-1-enyl]phenyl]isoxazole-3-carboxylic acid 2.2 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 2.2 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 2.166 1 4310 10-[3-(trifluoromethyl)phenyl]phenoxazine-4,6-dicarboxylic acid 2.147 0 2197 2-(4-methoxyphenyl)indane-1,3-dione 2.147 1 4760 2-phenylindane-1,3-dione 2.098 1 4162 3,3-diethyl-5-methyl-piperidine-2,4-dione 2.098 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 1.987 2 4212 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione 1.987 4 2161 2-amino-7-isopropyl-5-oxo-chromeno[2,3-b]pyridine-3-carboxylic acid 1.987 5 50294 9-ethyl-4,6-dioxo-10-propyl-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid 1.938 17 60823 (3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid 1.642 4 3059 5-(2,4-difluorophenyl)-2-hydroxy-benzoic acid 1.628 1 8271 5-ethyl-1-methyl-5-phenyl-hexahydropyrimidine-2,4,6-trione 1.628 2 5342 4-[2-(benzenesulfinyl)ethyl]-1,2-diphenyl-pyrazolidine-3,5-dione 1.628 2 3608 5-cyclohexen-1-yl-1,5-dimethyl-hexahydropyrimidine-2,4,6-trione 1.628 1 606974 5-allyl-1,3-dimethyl-5-sec-butyl-hexahydropyrimidine-2,4,6-trione 1.628 1 9034 5-allyl-1-methyl-5-(1-methylpent-2-ynyl)hexahydropyrimidine-2,4,6-trione 1.628 1 3032285 5-allyl-5-(1-methylbutyl)-2-thioxo-hexahydropyrimidine-4,6-dione 1.628 1 4763 5-ethyl-5-phenyl-hexahydropyrimidine-2,4,6-trione 1.628 2 3000715 5-ethyl-5-(1-methylbutyl)-2-thioxo-hexahydropyrimidine-4,6-dione 1.628 1 4099 5,5-diethyl-1-methyl-hexahydropyrimidine-2,4,6-trione 1.628 2 4781 4-butyl-1,2-diphenyl-pyrazolidine-3,5-dione 1.628 1 31143 5-allyl-5-[(1R)-1-methylbutyl]hexahydropyrimidine-2,4,6-trione 1.628 1 1836 5-methyl-5-(4-phenoxyphenyl)hexahydropyrimidine-2,4,6-trione 1.628 1 2789 8-chloro-5-methyl-1-phenyl-1,5-benzodiazepine-2,4-dione 1.628 1 2479 5-ethyl-5-sec-butyl-hexahydropyrimidine-2,4,6-trione 1.628 1 4737 5-ethyl-5-(1-methylbutyl)hexahydropyrimidine-2,4,6-trione 1.628 1 2481 5-allyl-5-isobutyl-hexahydropyrimidine-2,4,6-trione 1.628 1 446505 5-[4-(2-hydroxyethyl)-1-piperidyl]-5-phenyl-hexahydropyrimidine-2,4,6-trione 1.628 1 6473 5-butyl-5-ethyl-hexahydropyrimidine-2,4,6-trione 1.628 1 4909 5-ethyl-5-phenyl-hexahydropyrimidine-4,6-dione 1.593 1 446156 (E,3R,5S)-7-[4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl]-3,5-dihydroxy-hept-6-enoic acid 1.593 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 1.593 1 1548972 (E,3S,5R)-7-[3-(4-fluorophenyl)-1-isopropyl-indol-2-yl]-3,5-dihydroxy-hept-6-enoic acid 1.59 3 5280961 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one 1.59 1 5280343 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one 1.59 2 6323490 ABUTIN 1.59 2 148124 etaxel 1.59 1 107971 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one 1.59 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 1.59 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 1.59 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 1.59 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 1.59 1 5287429 5-[[4-[[(1S)-1-acetyl-3-hydroxy-3-oxo-propyl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxy-benzoic acid 1.59 2 27686 5-[3-(2-carboxy-4-oxo-chromen-6-yl)oxy-2-hydroxy-propoxy]-4-oxo-chromene-2-carboxylic acid # high scoring proteins 65.725 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 4.277 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 4.277 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) 4.277 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 3.93 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 1.78 59 ALBU_HUMAN Serum albumin 1.714 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 1.673 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 1.66 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)] 1.555 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] 1.487 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) 1.342 1 JAD1D_HUMAN nil 1.327 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 1.327 6 TBB2_HUMAN nil 1.327 6 TBB1_HUMAN Tubulin beta-1 chain 1.327 2 TBA8_HUMAN Tubulin alpha-8 chain (Alpha-tubulin 8) (Tubulin alpha chain-like 2) 1.327 2 TBB3_HUMAN Tubulin beta-3 chain (Tubulin beta-III) (Tubulin beta-4 chain) 1.327 2 TBB4_HUMAN Tubulin beta-4 chain (Tubulin 5 beta) 1.327 2 TBA2_HUMAN nil 1.327 2 TBB4Q_HUMAN Putative tubulin beta-4q chain 1.327 2 TBA3_HUMAN nil 1.327 2 TBAK_HUMAN nil 1.327 2 TBA6_HUMAN nil 1.327 2 TBA1_HUMAN nil 1.214 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) 1.203 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 1.163 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) 1.163 1 ABCG1_HUMAN ATP-binding cassette sub-family G member 1 (ATP-binding cassette transporter 8) (White protein homolog) 1.019 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 0.944 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) 0.944 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 0.934 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 0.897 3 TRFE_HUMAN Serotransferrin (Transferrin) (Siderophilin) (Beta-1 metal-binding globulin) 0.897 3 TRFL_HUMAN Lactotransferrin (Lactoferrin) (EC 3.4.21.-) (Talalactoferrin) [Cleaved into: Kaliocin-1, Lactoferroxin-A, Lactoferroxin-B, Lactoferroxin-C] 0.862 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)] 0.833 1 APOB_HUMAN Apolipoprotein B-100 (Apo B-100) [Cleaved into: Apolipoprotein B-48 (Apo B-48)] 0.795 2 IL1B_HUMAN Interleukin-1 beta (IL-1 beta) (Catabolin) 0.741 3 JUN_HUMAN Transcription factor AP-1 (Activator protein 1) (AP1) (Proto-oncogene c-Jun) (V-jun avian sarcoma virus 17 oncogene homolog) (p39) 0.676 1 MUC2_HUMAN Mucin-2 (MUC-2) (Intestinal mucin-2) 0.647 2 VKORL_HUMAN Vitamin K epoxide reductase complex subunit 1-like protein 1 (VKORC1-like protein 1) 0.647 6 VKOR1_HUMAN Vitamin K epoxide reductase complex subunit 1 (EC 1.1.4.1) (Vitamin K1 2,3-epoxide reductase subunit 1) 0.634 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) 0.634 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) 0.634 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) 0.634 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 0.634 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 0.634 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 0.634 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) 0.634 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) 0.634 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) 0.634 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 0.62 1 CHD1_HUMAN Chromodomain-helicase-DNA-binding protein 1 (CHD-1) (EC 3.6.1.-) (ATP-dependent helicase CHD1) 0.614 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 0.614 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 0.591 1 DDR1_HUMAN Epithelial discoidin domain-containing receptor 1 (Epithelial discoidin domain receptor 1) (EC 2.7.10.1) (Tyrosine kinase DDR) (Discoidin receptor tyrosine kinase) (Tyrosine-protein kinase CAK) (Cell adhesion kinase) (TRK E) (Protein-tyrosine kinase 3A) (Protein-tyrosine kinase RTK-6) (HGK2) (CD167 antigen-like family member A) (Mammary carcinoma kinase 10) (MCK-10) (CD antigen CD167a) 0.569 2 MIF_HUMAN Macrophage migration inhibitory factor (MIF) (EC 5.3.2.1) (Phenylpyruvate tautomerase) (L-dopachrome tautomerase) (EC 5.3.3.12) (L-dopachrome isomerase) (Glycosylation-inhibiting factor) (GIF) 0.555 1 FA5_HUMAN Coagulation factor V (Activated protein C cofactor) (Proaccelerin, labile factor) [Cleaved into: Coagulation factor V heavy chain, Coagulation factor V light chain] 0.521 2 THNSL_HUMAN nil 0.501 1 MAON_HUMAN NADP-dependent malic enzyme, mitochondrial (NADP-ME) (EC 1.1.1.40) (Malic enzyme 3) 0.501 7 MAOM_HUMAN NAD-dependent malic enzyme, mitochondrial (NAD-ME) (EC 1.1.1.38) (Malic enzyme 2) 0.501 1 MAOX_HUMAN NADP-dependent malic enzyme (NADP-ME) (EC 1.1.1.40) (Malic enzyme 1) 0.487 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) 0.484 1 MOCOS_HUMAN Molybdenum cofactor sulfurase (MoCo sulfurase) (MOS) (EC 4.4.-.-) (HMCS) 0.467 1 THIL_HUMAN Acetyl-CoA acetyltransferase, mitochondrial (EC 2.3.1.9) (Acetoacetyl-CoA thiolase) (T2) 0.467 1 THIC_HUMAN Acetyl-CoA acetyltransferase, cytosolic (EC 2.3.1.9) (Cytosolic acetoacetyl-CoA thiolase) (Acetyl-CoA transferase-like protein) 0.455 2 TOP1M_HUMAN DNA topoisomerase I, mitochondrial (TOP1mt) (EC 5.99.1.2) 0.455 5 TOP1_HUMAN DNA topoisomerase 1 (EC 5.99.1.2) (DNA topoisomerase I) 0.452 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) 0.439 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) 0.436 5 BCL2_HUMAN Apoptosis regulator Bcl-2 0.436 1 DNL3_HUMAN nil 0.426 1 SNRPA_HUMAN U1 small nuclear ribonucleoprotein A (U1 snRNP A) (U1-A) (U1A) 0.418 1 DGKD_HUMAN Diacylglycerol kinase delta (DAG kinase delta) (EC 2.7.1.107) (Diglyceride kinase delta) (DGK-delta) (130 kDa diacylglycerol kinase) 0.379 1 FYN_HUMAN Tyrosine-protein kinase Fyn (EC 2.7.10.2) (Proto-oncogene c-Fyn) (p59-Fyn) (Proto-oncogene Syn) (SLK) 0.379 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) 0.379 1 CSK_HUMAN Tyrosine-protein kinase CSK (EC 2.7.10.2) (C-Src kinase) (Protein-tyrosine kinase CYL) 0.379 6 SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (EC 2.7.10.2) (Proto-oncogene c-Src) (pp60c-src) (p60-Src) 0.379 1 YES_HUMAN Proto-oncogene tyrosine-protein kinase Yes (EC 2.7.10.2) (Proto-oncogene c-Yes) (p61-Yes) 0.379 3 HCK_HUMAN Tyrosine-protein kinase HCK (EC 2.7.10.2) (Hemopoietic cell kinase) (p59-HCK/p60-HCK) 0.372 1 ATRX_HUMAN Transcriptional regulator ATRX (EC 3.6.1.-) (ATP-dependent helicase ATRX) (X-linked helicase II) (X-linked nuclear protein) (XNP) (Znf-HX) 0.348 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) 0.348 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) 0.348 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) 0.348 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 0.347 1 Q15111_HUMAN nil 0.347 1 Q8N3E9_HUMAN nil 0.341 2 DOPO_HUMAN Dopamine beta-hydroxylase (EC 1.14.17.1) (Dopamine beta-monooxygenase) [Cleaved into: Soluble dopamine beta-hydroxylase] 0.337 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 0.336 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) 0.33 1 DDX6_HUMAN Probable ATP-dependent RNA helicase DDX6 (EC 3.6.1.-) (DEAD box protein 6) (ATP-dependent RNA helicase p54) (Oncogene RCK) 0.32 1 CALCR_HUMAN Calcitonin receptor (CT-R) 0.32 1 ITK_HUMAN Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) (T-cell-specific kinase) (Tyrosine-protein kinase Lyk) (Kinase EMT) 0.32 1 PTHR1_HUMAN nil 0.32 1 BTK_HUMAN Tyrosine-protein kinase BTK (EC 2.7.10.2) (Bruton tyrosine kinase) (Agammaglobulinaemia tyrosine kinase) (ATK) (B-cell progenitor kinase) (BPK) 0.32 1 GHRHR_HUMAN Growth hormone-releasing hormone receptor (GHRH receptor) (Growth hormone-releasing factor receptor) (GRF receptor) (GRFR) 0.315 1 DNL1_HUMAN nil 0.301 1 PRIO_HUMAN Major prion protein (PrP) (PrP27-30) (PrP33-35C) (ASCR) (CD antigen CD230) 0.287 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] 0.278 1 DGKG_HUMAN Diacylglycerol kinase gamma (DAG kinase gamma) (EC 2.7.1.107) (Diglyceride kinase gamma) (DGK-gamma) 0.278 1 DGKA_HUMAN Diacylglycerol kinase alpha (DAG kinase alpha) (EC 2.7.1.107) (Diglyceride kinase alpha) (DGK-alpha) (80 kDa diacylglycerol kinase) #### component 6: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.576 34 SUB793 NC1CCC(Cl)CC1 0.576 34 SUB730 Nc1ccc(Cl)cc1 0.369 48 SUB739 Cc1cc(Cl)ccc1 0.32 52 SUB802 CC1CC(Cl)CCC1 0.236 103 SUB214 >= 1 any ring size 7 0.119 188 SUB343 C(~C)(~Cl) 0.105 198 SUB38 >= 1 Cl 0.1 194 SUB295 C-Cl 0.048 156 SUB504 Cl-C:C-[#1] 0.046 157 SUB599 Cl-C:C:C-C 0.041 159 SUB502 Cl-C:C-C 0.031 162 SUB363 C(~Cl)(:C) 0.002 169 SUB592 Cl-C-C-C-C # positive weight on protein domain 0.593 1 PF03073 TspO/MBR family 0.535 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.535 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.059 5 PF00343 Carbohydrate phosphorylase 0.054 3 PF08403 Amino acid permease N-terminal 0.051 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.048 2 PF02254 TrkA-N domain 0.048 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.048 2 PF00989 PAS fold 0.039 3 PF02196 Raf-like Ras-binding domain 0.039 4 PF00194 Eukaryotic-type carbonic anhydrase 0.037 3 PF00027 Cyclic nucleotide-binding domain 0.036 9 PF00209 Sodium:neurotransmitter symporter family 0.033 11 PF00018 SH3 domain 0.033 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.033 1 PF06387 D1 dopamine receptor-interacting protein (calcyon), 0.032 1 PF00186 Dihydrofolate reductase 0.03 29 PF00520 Ion transport protein 0.028 18 PF00017 SH2 domain 0.026 7 PF01007 Inward rectifier potassium channel 0.026 8 PF06512 Sodium ion transport-associated 0.023 2 PF08919 F-actin binding 0.019 1 PF00243 Nerve growth factor family 0.019 1 PF00612 IQ calmodulin-binding motif 0.018 10 PF00664 ABC transporter transmembrane region 0.017 4 PF00689 Cation transporting ATPase, C-terminus 0.017 4 PF00690 Cation transporter/ATPase, N-terminus 0.017 1 PF00536 SAM domain (Sterile alpha motif), 0.017 1 PF01404 Ephrin receptor ligand binding domain 0.016 10 PF00130 Phorbol esters/diacylglycerol binding domain (C1 domain), 0.016 13 PF00005 ABC transporter 0.014 5 PF00122 E1-E2 ATPase 0.013 14 PF00324 Amino acid permease 0.011 2 PF01017 STAT protein, all-alpha domain 0.011 2 PF02864 STAT protein, DNA binding domain 0.011 2 PF02865 STAT protein, protein interaction domain 0.01 6 PF00702 haloacid dehalogenase-like hydrolase 0.01 2 PF01234 NNMT/PNMT/TEMT family 0.009 2 PF00191 Annexin 0.009 43 PF00069 Protein kinase domain 0.005 2 PF02743 Cache domain 0.005 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.005 2 PF08473 Neuronal voltage-dependent calcium channel alpha 2acd 0.005 2 PF08399 VWA N-terminal 0.003 1 PF00033 Cytochrome b(N-terminal), /b6/petB 0.003 8 PF07686 Immunoglobulin V-set domain 0.003 1 PF02823 ATP synthase, Delta/Epsilon chain, beta-sandwich domain 0.003 1 PF03630 Fumble 0.003 1 PF01734 Patatin-like phospholipase 0.003 1 PF00032 Cytochrome b(C-terminal), /b6/petD 0.003 1 PF02060 Slow voltage-gated potassium channel 0.003 1 PF02038 ATP1G1/PLM/MAT8 family 0.003 1 PF02888 Calmodulin binding domain 0.003 1 PF03530 Calcium-activated SK potassium channel 0.001 1 PF00146 NADH dehydrogenase 0.001 2 PF03520 KCNQ voltage-gated potassium channel 0.001 6 PF00858 Amiloride-sensitive sodium channel # high scoring drugs 15.078 1 4999 7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepine-2-thione 15.078 1 3033621 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile 15.078 1 4890 7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one 15.078 10 3958 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one 15.078 1 37632 1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethyl-methanamine 15.078 1 3261 8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 15.078 2 31640 7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one 15.078 2 4616 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one 15.078 2 2809 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid 15.078 9 3393 7-chloro-1-(2-diethylaminoethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one 15.078 4 3016 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one 15.078 1 3369 7-chloro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one 15.078 9 4192 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine 15.078 7 2118 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 15.078 1 5391 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one 15.078 1 5556 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 14.044 1 5326879 [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone 14.044 1 448008 2-chloro-5-[[4-(3-chlorophenyl)-2,5-dioxo-pyrrol-3-yl]amino]benzoic acid 14.044 1 2182 6,7-dichloro-5,10-dihydro-3H-imidazo[2,1-b]quinazolin-2-one 14.044 1 445383 5-chloro-N-[2-[2-[2-[(5-chloro-1H-indole-2-carbonyl)amino]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide 14.044 1 657108 5-chloro-N-[2-[cyclopentyl(2-hydroxyethyl)amino]-2-oxo-ethyl]-1H-indole-2-carboxamide 14.044 1 445459 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenyl-propanoyl]azetidine-3-carboxylic acid 14.044 1 2581 2-(6-chloro-9H-carbazol-2-yl)propanoic acid 14.044 5 60149 1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one 10.812 1 2789 8-chloro-5-methyl-1-phenyl-1,5-benzodiazepine-2,4-dione 10.812 6 2818 3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[c][1,5]benzodiazepine 9.778 3 216239 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-pyridine-2-carboxamide 9.778 1 104850 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-piperidyl)pyrazole-3-carboxamide 9.778 1 446816 1-(5-tert-butyl-2-methyl-pyrazol-3-yl)-3-(4-chlorophenyl)urea 9.778 1 656949 1-(5-tert-butyl-2-phenyl-pyrazol-3-yl)-3-(4-chlorophenyl)urea 9.778 1 3151 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]-4-piperidyl]-1H-benzimidazol-2-one 9.778 7 3019 7-chloro-3-methyl-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide 9.778 1 5487 6-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-7-amine 9.778 1 4923 1-[amino-(4-chloroanilino)methylene]-2-isopropyl-guanidine 6.475 1 121938 8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine 6.475 1 124087 loratadine 6.475 2 2170 8-chloro-6-piperazin-1-yl-benzo[b][1,5]benzoxazepine 6.475 2 3964 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,5]benzoxazepine 6.475 1 3957 atadine 6.303 5 3341 6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol 5.442 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 5.442 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 5.442 1 37393 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol 5.442 0 97032 2,6-dichloro-4-(3,5-dichloro-4-hydroxy-phenyl)phenol 5.442 4 2729 3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine 5.442 2 4168 4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxy-benzamide 5.442 10 3488 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-benzamide 5.442 8 3878 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine 5.442 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 5.442 0 24466 5-(3,4-dichlorophenyl)-6-methyl-pyrimidine-2,4-diamine 5.442 2 444 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one 5.442 3 2783 1-(4-amino-3,5-dichloro-phenyl)-2-(tert-butylamino)ethanol 5.442 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 5.442 1 447873 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 5.442 2 68617 (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-tetralin-1-amine 5.442 1 3333 O3-ethyl O5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate 5.442 3 5311507 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol 5.27 4 3278 2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid 2.519 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 2.519 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 2.519 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 2.519 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 2.209 3 2802 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one 2.209 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 2.209 1 2267 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one 2.209 3 2801 3-(9-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine 2.209 1 2811 5-(2-chlorophenyl)-7-ethyl-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one 1.613 1 5284537 roterone 1.606 1 2712 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine 1.175 2 5210 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethyl-butan-1-amine 1.175 1 123619 5-chloro-2-(6-methyl-3-pyridyl)-3-(4-methylsulfonylphenyl)pyridine 1.175 3 4917 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine 1.175 2 151166 2-[2-(2-chloro-6-fluoro-anilino)-5-methyl-phenyl]acetic acid 1.175 4 4449 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one 1.175 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 1.175 6 5560 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1.175 1 26987 (2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine 1.175 2 4170 7-chloro-2-methyl-3-(o-tolyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide 1.175 1 2812 1-[(2-chlorophenyl)-diphenyl-methyl]imidazole 1.175 2 3339 isopropyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-propanoate 1.175 6 5533 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 1.175 4 8612 2-diethylaminoethyl 4-amino-2-chloro-benzoate 1.175 1 5330608 4-[[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino]benzenesulfonamide 1.175 2 208908 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine 1.175 4 2719 N4-(7-chloro-4-quinolyl)-N1,N1-diethyl-pentane-1,4-diamine 1.175 1 2717 2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one 1.175 6 60854 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-indolin-2-one 1.175 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 1.175 2 3702 4-chloro-N-(2-methylindolin-1-yl)-3-sulfamoyl-benzamide 1.175 5 3639 6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1.175 1 2678 2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]acetic acid 1.175 1 123631 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine 1.175 2 5361323 4-[[(E)-(4-chlorophenyl)-(3-fluoro-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]amino]butanamide 1.175 1 5288685 1-[(3S)-5-(2-chlorophenyl)-3-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone 1.175 5 2343 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1.175 2 2284 4-amino-3-(4-chlorophenyl)butanoic acid 1.175 1 3658 2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanol 1.175 1 447725 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(4-piperidyl)-3,4-dihydroquinolin-2-one 1.175 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 1.175 1 5735 [6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate # high scoring proteins 22.445 19 BZRP_HUMAN nil 9.104 18 ACHA2_HUMAN Neuronal acetylcholine receptor subunit alpha-2 9.104 1 ACHA9_HUMAN Neuronal acetylcholine receptor subunit alpha-9 (Nicotinic acetylcholine receptor subunit alpha-9) (NACHR alpha-9) 9.104 2 GLRA2_HUMAN Glycine receptor subunit alpha-2 9.104 1 GBRR1_HUMAN Gamma-aminobutyric acid receptor subunit rho-1 (GABA(A) receptor subunit rho-1) 9.104 6 ACH10_HUMAN Neuronal acetylcholine receptor subunit alpha-10 (Nicotinic acetylcholine receptor subunit alpha-10) (NACHR alpha-10) 9.104 46 GBRA1_HUMAN Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) receptor subunit alpha-1) 9.104 8 GBRA3_HUMAN Gamma-aminobutyric acid receptor subunit alpha-3 (GABA(A) receptor subunit alpha-3) 9.104 1 GLRB_HUMAN Glycine receptor subunit beta (Glycine receptor 58 kDa subunit) 9.104 1 ACHB2_HUMAN Neuronal acetylcholine receptor subunit beta-2 9.104 1 GLRA3_HUMAN Glycine receptor subunit alpha-3 9.104 7 GBRA4_HUMAN Gamma-aminobutyric acid receptor subunit alpha-4 (GABA(A) receptor subunit alpha-4) 9.104 4 GBRB3_HUMAN Gamma-aminobutyric acid receptor subunit beta-3 (GABA(A) receptor subunit beta-3) 9.104 9 GLRA1_HUMAN Glycine receptor subunit alpha-1 (Glycine receptor 48 kDa subunit) (Glycine receptor strychnine-binding subunit) 9.104 2 ACHA4_HUMAN Neuronal acetylcholine receptor subunit alpha-4 9.104 4 GBRB2_HUMAN Gamma-aminobutyric acid receptor subunit beta-2 (GABA(A) receptor subunit beta-2) 9.104 10 GBRA2_HUMAN Gamma-aminobutyric acid receptor subunit alpha-2 (GABA(A) receptor subunit alpha-2) 9.104 2 ACHA7_HUMAN Neuronal acetylcholine receptor subunit alpha-7 9.104 7 GBRA6_HUMAN Gamma-aminobutyric acid receptor subunit alpha-6 (GABA(A) receptor subunit alpha-6) 9.104 4 GBRB1_HUMAN Gamma-aminobutyric acid receptor subunit beta-1 (GABA(A) receptor subunit beta-1) 9.104 7 GBRA5_HUMAN Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A) receptor subunit alpha-5) 2.761 1 Q5SQR9_HUMAN nil 2.761 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) 2.352 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 2.26 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) 2.26 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) 1.262 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 1.262 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 1.262 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 1.232 2 EPHA2_HUMAN Ephrin type-A receptor 2 (EC 2.7.10.1) (Tyrosine-protein kinase receptor ECK) (Epithelial cell kinase) 1.228 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) 1.221 4 D1IP_HUMAN nil 1.205 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) 1.205 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 1.178 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 1.116 1 STA5B_HUMAN Signal transducer and activator of transcription 5B 1.116 1 STAT1_HUMAN Signal transducer and activator of transcription 1-alpha/beta (Transcription factor ISGF-3 components p91/p84) 1.008 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) 1.008 1 BRAF1_HUMAN nil 1.008 1 RAF1_HUMAN RAF proto-oncogene serine/threonine-protein kinase (EC 2.7.11.1) (Proto-oncogene c-RAF) (cRaf) (Raf-1) 1.006 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) 1.006 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 1.006 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 0.96 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) 0.956 1 PYGM_HUMAN Glycogen phosphorylase, muscle form (EC 2.4.1.1) (Myophosphorylase) 0.956 11 PYGL_HUMAN Glycogen phosphorylase, liver form (EC 2.4.1.1) 0.956 1 PYGB_HUMAN Glycogen phosphorylase, brain form (EC 2.4.1.1) 0.956 1 Q59GM9_HUMAN Phosphorylase (EC 2.4.1.1) (Fragment) 0.956 1 Q5JWL9_HUMAN Phosphorylase (EC 2.4.1.1) (Fragment) 0.701 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 0.689 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 0.689 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) 0.689 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 0.689 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 0.663 1 NGF_HUMAN Beta-nerve growth factor (Beta-NGF) 0.584 1 FYN_HUMAN Tyrosine-protein kinase Fyn (EC 2.7.10.2) (Proto-oncogene c-Fyn) (p59-Fyn) (Proto-oncogene Syn) (SLK) 0.584 3 HCK_HUMAN Tyrosine-protein kinase HCK (EC 2.7.10.2) (Hemopoietic cell kinase) (p59-HCK/p60-HCK) 0.584 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) 0.584 6 SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (EC 2.7.10.2) (Proto-oncogene c-Src) (pp60c-src) (p60-Src) 0.584 1 CSK_HUMAN Tyrosine-protein kinase CSK (EC 2.7.10.2) (C-Src kinase) (Protein-tyrosine kinase CYL) 0.584 1 YES_HUMAN Proto-oncogene tyrosine-protein kinase Yes (EC 2.7.10.2) (Proto-oncogene c-Yes) (p61-Yes) 0.519 1 ITK_HUMAN Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) (T-cell-specific kinase) (Tyrosine-protein kinase Lyk) (Kinase EMT) 0.519 1 BTK_HUMAN Tyrosine-protein kinase BTK (EC 2.7.10.2) (Bruton tyrosine kinase) (Agammaglobulinaemia tyrosine kinase) (ATK) (B-cell progenitor kinase) (BPK) 0.518 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) 0.518 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) 0.518 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) 0.518 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) 0.518 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) 0.518 14 SC10A_HUMAN nil 0.518 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) 0.409 35 SC6A2_HUMAN Sodium-dependent noradrenaline transporter (Norepinephrine transporter) (NET) (Solute carrier family 6 member 2) 0.409 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) 0.409 2 SC6A1_HUMAN Sodium- and chloride-dependent GABA transporter 1 (GAT-1) (Solute carrier family 6 member 1) 0.409 1 SC6A8_HUMAN Sodium- and chloride-dependent creatine transporter 1 (Creatine transporter 1) (CT1) (Solute carrier family 6 member 8) 0.409 1 SC6A7_HUMAN Sodium-dependent proline transporter (Solute carrier family 6 member 7) 0.409 1 SC6A9_HUMAN Sodium- and chloride-dependent glycine transporter 1 (GlyT1) (GlyT-1) (Solute carrier family 6 member 9) 0.409 1 SC6A5_HUMAN Sodium- and chloride-dependent glycine transporter 2 (GlyT2) (GlyT-2) (Solute carrier family 6 member 5) 0.409 15 SC6A3_HUMAN Sodium-dependent dopamine transporter (DA transporter) (DAT) (Solute carrier family 6 member 3) 0.341 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) 0.341 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) 0.341 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 0.341 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) 0.341 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) 0.341 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 0.341 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 0.341 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) 0.341 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 0.341 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) 0.335 1 Q9NY47_HUMAN nil 0.335 6 CAC2D_HUMAN nil 0.333 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) 0.333 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) 0.333 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) 0.333 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) 0.333 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) 0.333 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) 0.309 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) 0.279 1 BCAR1_HUMAN Breast cancer anti-estrogen resistance protein 1 (CRK-associated substrate) (p130cas) (Cas scaffolding protein family member 1) 0.225 1 NNMT_HUMAN Nicotinamide N-methyltransferase (EC 2.1.1.1) 0.225 4 PNMT_HUMAN Phenylethanolamine N-methyltransferase (PNMTase) (EC 2.1.1.28) (Noradrenaline N-methyltransferase) #### component 7: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.48 195 SUB459 S(-O)(=O) 0.432 179 SUB415 S(~C)(~O) 0.432 179 SUB458 S(-C)(=O) 0.424 164 SUB466 O=S-C-C 0.42 190 SUB460 S(=O)(=O) 0.144 199 SUB533 S-C:C-[#1] 0.082 99 SUB35 >= 2 S 0.081 220 SUB532 S-C:C-C 0.073 222 SUB384 C(~S)(:C) # positive weight on protein domain 0.855 4 PF00194 Eukaryotic-type carbonic anhydrase 0.223 3 PF08403 Amino acid permease N-terminal 0.146 2 PF02254 TrkA-N domain 0.146 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.116 7 PF01007 Inward rectifier potassium channel 0.113 14 PF00324 Amino acid permease 0.094 7 PF01471 Putative peptidoglycan binding domain 0.094 7 PF00045 Hemopexin 0.088 8 PF00413 Matrixin 0.075 4 PF00690 Cation transporter/ATPase, N-terminus 0.075 4 PF00689 Cation transporting ATPase, C-terminus 0.067 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.066 5 PF00122 E1-E2 ATPase 0.065 1 PF09396 Thrombin light chain 0.057 6 PF00702 haloacid dehalogenase-like hydrolase 0.056 10 PF00664 ABC transporter transmembrane region 0.055 13 PF00005 ABC transporter 0.054 4 PF03098 Animal haem peroxidase 0.049 3 PF01590 GAF domain 0.044 3 PF00167 Fibroblast growth factor 0.043 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.04 27 PF00089 Trypsin 0.038 3 PF00027 Cyclic nucleotide-binding domain 0.036 29 PF00520 Ion transport protein 0.035 2 PF00989 PAS fold 0.034 3 PF00102 Protein-tyrosine phosphatase 0.029 4 PF08246 Cathepsin propeptide inhibitor domain (I29), 0.028 6 PF00051 Kringle domain 0.027 2 PF10606 Homer-binding domain of metabotropic glutamate receptor 0.023 5 PF00112 Papain family cysteine protease 0.022 1 PF08912 Rho Binding 0.022 1 PF02146 Sir2 family 0.022 10 PF07562 Nine Cysteines Domain of family 3 GPCR 0.022 1 PF02185 Hr1 repeat 0.021 3 PF08441 Integrin alpha 0.021 1 PF02060 Slow voltage-gated potassium channel 0.021 3 PF08725 Integrin beta cytoplasmic domain 0.02 1 PF02038 ATP1G1/PLM/MAT8 family 0.019 4 PF07885 Ion channel 0.019 1 PF02820 mbt repeat 0.019 1 PF01530 Zinc finger, C2HC type 0.019 1 PF00188 Cysteine-rich secretory protein family 0.018 4 PF07965 Integrin beta tail domain 0.018 4 PF00362 Integrin, beta chain 0.018 13 PF00003 7 transmembrane sweet-taste receptor of 3 GCPR 0.017 1 PF00489 Interleukin-6/G-CSF/MGF family 0.017 1 PF01916 Deoxyhypusine synthase 0.016 1 PF08466 Inward rectifier potassium channel N-terminal 0.016 1 PF00230 Major intrinsic protein 0.015 1 PF08447 PAS fold 0.015 1 PF10417 C-terminal domain of 1-Cys peroxiredoxin 0.015 1 PF00578 AhpC/TSA family 0.014 1 PF00581 Rhodanese-like domain 0.014 1 PF06617 M-phase inducer phosphatase 0.014 2 PF02803 Thiolase, C-terminal domain 0.014 2 PF00108 Thiolase, N-terminal domain 0.014 1 PF07966 A1 Propeptide 0.013 2 PF00040 Fibronectin type II domain 0.013 2 PF03522 K-Cl Co-transporter type 1 (KCC1), 0.012 1 PF01323 DSBA-like thioredoxin domain 0.012 2 PF03489 Saposin-like type B, region 2 0.012 3 PF00147 Fibrinogen beta and gamma chains, C-terminal globular domain 0.012 2 PF03520 KCNQ voltage-gated potassium channel 0.012 3 PF08702 Fibrinogen alpha/beta chain family 0.011 2 PF00357 Integrin alpha cytoplasmic region 0.01 4 PF00757 Furin-like cysteine rich region 0.01 4 PF01030 Receptor L domain 0.01 1 PF00287 Sodium / potassium ATPase beta chain 0.009 2 PF00026 Eukaryotic aspartyl protease 0.009 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.009 6 PF00092 von Willebrand factor type A domain 0.009 2 PF01234 NNMT/PNMT/TEMT family 0.008 5 PF00625 Guanylate kinase 0.007 1 PF12497 Estrogen receptor beta 0.007 2 PF00341 Platelet-derived growth factor (PDGF), 0.007 1 PF03662 Glycosyl hydrolase family 79, N-terminal domain 0.006 2 PF08399 VWA N-terminal 0.006 1 PF09193 Cholecystokinin A receptor, N-terminal 0.006 2 PF08473 Neuronal voltage-dependent calcium channel alpha 2acd 0.006 2 PF02743 Cache domain 0.005 4 PF00337 Galactoside-binding lectin 0.004 4 PF00431 CUB domain 0.004 10 PF07645 Calcium-binding EGF domain 0.004 1 PF12160 Fibrinogen alpha C domain 0.004 9 PF00084 Sushi domain (SCR repeat), 0.004 3 PF00183 Hsp90 protein 0.004 6 PF00850 Histone deacetylase domain 0.004 2 PF00024 PAN domain 0.004 3 PF00656 Caspase domain 0.004 9 PF00048 Small cytokines (intecrine/chemokine), , interleukin-8 like 0.003 6 PF00059 Lectin C-type domain 0.003 3 PF02852 Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain 0.003 3 PF00058 Low-density lipoprotein receptor repeat class B 0.002 4 PF00070 Pyridine nucleotide-disulphide oxidoreductase 0.001 6 PF00433 Protein kinase C terminal domain 0.001 1 PF11857 Domain of unknown function (DUF3377), # high scoring drugs 7.846 1 3013848 (4R)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 7.846 1 4438 naphthalene-1,3,6-trisulfonic acid 7.846 1 5288859 (4S,6S)-6-methyl-4-(methylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7.846 1 5288814 (3R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carbohydroxamic acid 7.846 6 5560 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 7.846 1 449096 4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid 7.846 1 4870 6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 7.846 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 7.846 6 3647 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 7.846 5 2720 6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 7.846 1 3154 4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7.846 1 5284549 (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7.846 1 5287415 (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(methanesulfonamido)pyrrolidine-2-carbohydroxamic acid 7.846 1 4369172 2-(3-hydroxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 7.846 5 2343 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 7.846 1 1514 2-(3-methoxyphenyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 7.846 2 5312154 (3Z)-3-[hydroxy-(2-pyridylamino)methylene]-2-methyl-1,1-dioxo-thieno[2,3-e]thiazin-4-one 7.846 1 4369101 (4S)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 7.846 1 4369171 2-(3-methoxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 7.846 2 68844 (4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 7.846 1 3038 4,5-dichlorobenzene-1,3-disulfonamide 7.846 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 7.846 5 2315 3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 7.846 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 7.846 5 3639 6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 7.846 6 4121 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 7.846 1 1604 2-(3-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 7.846 1 444612 (4R)-4-hydroxy-2-(4-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 7.846 1 4369102 (4R)-4-(ethylamino)-2-(2-methoxyethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 7.846 1 4369103 (4R)-4-hydroxy-1,1-dioxo-2-(2-thienylmethyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 7.846 1 4316 N2-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide 7.846 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 7.846 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 7.846 1 5281106 (3E)-3-[hydroxy-[(5-methylthiazol-2-yl)amino]methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 7.846 1 1387 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide 7.846 1 5328 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide 7.846 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 7.846 1 448661 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-(4-sulfamoylphenyl)benzofuran-6-sulfonamide 7.846 1 5289420 O-propyl N-(4-sulfamoylphenyl)carbamothioate 7.846 1 1759 4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide 7.48 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 7.48 2 5212 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one 7.48 1 1758 N-(4-aminobutyl)-4-sulfamoyl-benzamide 7.48 1 5717 cyclopentyl N-[3-[[2-methoxy-4-(o-tolylsulfonylcarbamoyl)phenyl]methyl]-1-methyl-indol-5-yl]carbamate 7.48 1 448660 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N,N-dimethyl-benzofuran-6-sulfonamide 7.48 1 5287989 5-chloro-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine 7.48 1 3092847 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide 7.48 2 4911 4-(dipropylsulfamoyl)benzoic acid 7.48 2 2662 4-[5-(p-tolyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide 7.48 4 3475 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(p-tolylsulfonyl)urea 7.48 1 445770 N-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-sulfamoyl-benzamide 7.48 1 445010 (2R)-4-(methoxyamino)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carbohydroxamic acid 7.48 1 5287990 4-[[5-[(4-aminocyclohexyl)amino]-3-isopropyl-pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethyl-benzenesulfonamide 7.48 0 77993 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole 7.48 1 446165 (2R)-6-methoxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hex-4-ynoic acid 7.48 1 445018 (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-hexahydropyrimidine-4-carbohydroxamic acid 7.48 1 446275 3,5-difluorobenzenesulfonamide 7.48 2 2159 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-benzamide 7.48 2 5353980 (3E)-6-oxo-3-[[4-(2-pyridylsulfamoyl)phenyl]hydrazono]cyclohexa-1,4-diene-1-carboxylic acid 7.48 1 5289159 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide 7.48 1 41781 1-isopropyl-3-[[4-(3-methylanilino)-3-pyridyl]sulfonyl]urea 7.48 1 5496599 N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoyl-benzamide 7.48 2 3476 4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide 7.48 1 1989 1-(4-acetylphenyl)sulfonyl-3-cyclohexyl-urea 7.48 1 4290 N-[(2-fluorophenyl)methyl]-4-sulfamoyl-benzamide 7.48 1 5289389 benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonyl-piperazine-1-carboxylate 7.48 1 446276 N-[(2R)-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide 7.48 1 446237 N-[(4-fluorophenyl)methyl]-4-sulfamoyl-benzamide 7.48 1 446238 N-[(2,4-difluorophenyl)methyl]-4-sulfamoyl-benzamide 7.48 1 2955 4-(4-aminophenyl)sulfonylaniline 7.48 1 5288527 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide 7.48 1 3478 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide 7.48 1 446277 N-[(2S)-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide 7.48 1 446239 N-[(2,5-difluorophenyl)methyl]-4-sulfamoyl-benzamide 7.48 1 17134 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide 7.48 1 3064778 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one 7.48 3 104865 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide 7.48 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 7.48 1 4849 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid 7.48 1 5330608 4-[[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino]benzenesulfonamide 7.48 2 3440 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid 7.48 1 5288108 (2R)-3-(1H-indol-3-yl)-2-[[4-(4-phenyl-1-piperidyl)phenyl]sulfonylamino]propanoic acid 7.48 2 4170 7-chloro-2-methyl-3-(o-tolyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide 7.48 7 3019 7-chloro-3-methyl-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide 7.48 1 444698 (3R)-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 7.48 1 5289321 (3Z)-3-[(3S)-3-hydroxy-3-methyl-indolin-2-ylidene]-5-[(4-hydroxy-1-piperidyl)sulfonyl]indolin-2-one 7.48 1 9565 N-[5-(2-methoxyethoxy)pyrimidin-2-yl]benzenesulfonamide 7.48 2 3702 4-chloro-N-(2-methylindolin-1-yl)-3-sulfamoyl-benzamide 7.48 1 6323426 N-[(1S)-2-[[(1S)-1-[(Z)-2-(benzenesulfonyl)vinyl]butyl]amino]-1-benzyl-2-oxo-ethyl]-4-morpholino-piperidine-1-carboxamide 7.48 1 5355 N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoyl-benzamide 7.48 1 65258 (4-sulfophenyl)mercury 7.48 1 119607 4-(5-methyl-3-phenyl-isoxazol-4-yl)benzenesulfonamide 7.48 1 446242 4-sulfamoyl-N-[(3,4,5-trifluorophenyl)methyl]benzamide 7.48 1 4288 N-[(2,6-difluorophenyl)methyl]-4-sulfamoyl-benzamide 7.48 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 7.48 1 446241 4-sulfamoyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide 7.48 1 5503 1-(azepan-1-yl)-3-(p-tolylsulfonyl)urea 7.48 1 5280452 (3E)-3-[hydroxy-(2-pyridylamino)methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 7.48 1 5288596 N-[4-[[(1R)-1-(hydroxycarbamoyl)-2-methyl-propyl]-(2-morpholinoethyl)sulfamoyl]phenyl]-4-pentyl-benzamide 7.48 1 446240 4-sulfamoyl-N-[(2,3,4-trifluorophenyl)methyl]benzamide # high scoring proteins 16.19 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) 16.19 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 16.19 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 16.19 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 8.065 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) 8.065 1 Q5SQR9_HUMAN nil 6.433 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 5.983 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 5.983 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 5.983 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 4.786 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 4.786 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 4.786 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) 4.182 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] 4.182 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] 4.107 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] 3.851 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) 3.828 14 MMP3_HUMAN Stromelysin-1 (SL-1) (EC 3.4.24.17) (Matrix metalloproteinase-3) (MMP-3) (Transin-1) 3.828 7 MMP13_HUMAN Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13) 3.828 6 MMP12_HUMAN Macrophage metalloelastase (MME) (EC 3.4.24.65) (Matrix metalloproteinase-12) (MMP-12) (Macrophage elastase) (ME) (hME) 3.828 6 MMP8_HUMAN Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL) 2.207 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) 1.994 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) 1.994 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) 1.613 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) 1.612 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) 1.612 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) 1.612 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) 1.612 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) 1.612 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) 1.612 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) 1.597 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) 1.428 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 1.428 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 1.398 1 LMBTL_HUMAN nil 1.203 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) 1.203 1 PROZ_HUMAN Vitamin K-dependent protein Z 1.203 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) 1.203 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 1.203 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 1.203 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) 1.203 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 1.203 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] 1.203 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] 1.203 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] 1.203 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) 1.203 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) 1.203 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) 1.203 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] 1.203 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 1.122 1 O43923_HUMAN Metalloproteinase 1.105 2 MGR1_HUMAN nil 1.105 1 MGR5_HUMAN nil 1.096 1 ITB3_HUMAN Integrin beta-3 (Platelet membrane glycoprotein IIIa) (GPIIIa) (CD antigen CD61) 1.096 2 Q12806_HUMAN nil 1.096 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) 1.092 3 XCT_HUMAN Cystine/glutamate transporter (Amino acid transport system xc-) (xCT) (Solute carrier family 7 member 11) (Calcium channel blocker resistance protein CCBR1) 1.092 3 LAT2_HUMAN Large neutral amino acids transporter small subunit 2 (L-type amino acid transporter 2) (hLAT2) (Solute carrier family 7 member 8) 1.092 3 CTR4_HUMAN Cationic amino acid transporter 4 (CAT-4) (CAT4) (Solute carrier family 7 member 4) 1.092 2 S12A5_HUMAN Solute carrier family 12 member 5 (Electroneutral potassium-chloride cotransporter 2) (K-Cl cotransporter 2) (hKCC2) (Neuronal K-Cl cotransporter) 1.092 3 CTR3_HUMAN Cationic amino acid transporter 3 (CAT-3) (Cationic amino acid transporter y+) (Solute carrier family 7 member 3) 1.092 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) 1.092 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) 1.092 2 CTR2_HUMAN Low affinity cationic amino acid transporter 2 (CAT-2) (CAT2) (Solute carrier family 7 member 2) 1.092 1 S12A7_HUMAN Solute carrier family 12 member 7 (Electroneutral potassium-chloride cotransporter 4) (K-Cl cotransporter 4) 1.077 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) 1.068 1 AT8A1_HUMAN Probable phospholipid-transporting ATPase IA (EC 3.6.3.1) (Chromaffin granule ATPase II) (ATPase class I type 8A member 1) 1.028 10 PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE) 1.028 2 PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) (Cyclic GMP-stimulated phosphodiesterase) (CGS-PDE) (cGSPDE) 1.028 1 PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17) (EC 3.1.4.35) 1.01 3 MPIP2_HUMAN M-phase inducer phosphatase 2 (EC 3.1.3.48) (Dual specificity phosphatase Cdc25B) 1.003 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 0.96 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) 0.96 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 0.96 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) 0.952 1 PROS_HUMAN Vitamin K-dependent protein S 0.907 5 FGF2_HUMAN Heparin-binding growth factor 2 (HBGF-2) (Basic fibroblast growth factor) (BFGF) 0.907 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) 0.907 5 FGF1_HUMAN Heparin-binding growth factor 1 (HBGF-1) (Acidic fibroblast growth factor) (aFGF) (Beta-endothelial cell growth factor) (ECGF-beta) 0.89 1 CATL_HUMAN nil 0.89 2 CATL2_HUMAN Cathepsin L2 (EC 3.4.22.43) (Cathepsin V) (Cathepsin U) 0.89 1 CATF_HUMAN Cathepsin F (CATSF) (EC 3.4.22.41) 0.89 3 CATS_HUMAN Cathepsin S (EC 3.4.22.27) 0.832 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) 0.826 3 PLPP_HUMAN Pyridoxal phosphate phosphatase (PLP phosphatase) (EC 3.1.3.74) 0.822 2 HYES_HUMAN Epoxide hydrolase 2 (EC 3.3.2.10) (Soluble epoxide hydrolase) (SEH) (Epoxide hydratase) (Cytosolic epoxide hydrolase) (CEH) 0.771 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 0.771 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] 0.765 1 SIRT5_HUMAN NAD-dependent deacetylase sirtuin-5 (EC 3.5.1.-) (SIR2-like protein 5) 0.739 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) 0.721 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) 0.712 3 RENI_HUMAN Renin (EC 3.4.23.15) (Angiotensinogenase) 0.707 1 THIC_HUMAN Acetyl-CoA acetyltransferase, cytosolic (EC 2.3.1.9) (Cytosolic acetoacetyl-CoA thiolase) (Acetyl-CoA transferase-like protein) 0.707 1 THIL_HUMAN Acetyl-CoA acetyltransferase, mitochondrial (EC 2.3.1.9) (Acetoacetyl-CoA thiolase) (T2) 0.692 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] 0.678 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 0.678 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 0.677 1 APOA_HUMAN Apolipoprotein(a) (Apo(a)) (Lp(a)) (EC 3.4.21.-) 0.677 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] 0.671 1 GAPR1_HUMAN Golgi-associated plant pathogenesis-related protein 1 (Golgi-associated PR-1 protein) (GAPR-1) (Glioma pathogenesis-related protein 2) (GliPR 2) #### component 8: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.739 6 SUB479 S-C=N-[#1] 0.513 10 SUB469 O=S-C-N 0.241 30 SUB474 S-C:N:C 0.178 38 SUB476 S-C=N-C 0.15 65 SUB364 C(~F)(~F) 0.123 37 SUB771 Nc1c(N)cccc1 0.123 37 SUB834 NC1C(N)CCCC1 0.097 57 SUB490 N-C-S-C 0.088 97 SUB25 >= 2 F 0.088 21 SUB344 C(~C)(~Cl)(~H) 0.078 22 SUB362 C(~Cl)(~H) 0.022 1 SUB330 C(~Br)(~H) # positive weight on protein domain 0.463 4 PF00689 Cation transporting ATPase, C-terminus 0.463 4 PF00690 Cation transporter/ATPase, N-terminus 0.423 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.414 5 PF00122 E1-E2 ATPase 0.376 6 PF00702 haloacid dehalogenase-like hydrolase 0.102 1 PF00287 Sodium / potassium ATPase beta chain 0.094 12 PF03953 Tubulin C-terminal domain 0.094 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.073 1 PF02823 ATP synthase, Delta/Epsilon chain, beta-sandwich domain 0.072 1 PF00146 NADH dehydrogenase 0.07 4 PF00194 Eukaryotic-type carbonic anhydrase 0.038 2 PF02214 K+ channel tetramerisation domain 0.029 1 PF00230 Major intrinsic protein 0.029 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.029 2 PF02254 TrkA-N domain 0.027 5 PF00667 FAD binding domain 0.027 5 PF00258 Flavodoxin 0.026 6 PF00175 Oxidoreductase NAD-binding domain 0.026 3 PF02898 Nitric oxide synthase, oxygenase domain 0.026 3 PF00102 Protein-tyrosine phosphatase 0.025 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.025 18 PF00017 SH2 domain 0.024 11 PF00018 SH3 domain 0.023 1 PF12497 Estrogen receptor beta 0.02 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.02 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.02 9 PF10613 Ligated ion channel L-glutamate- and glycine-binding site 0.019 2 PF04679 ATP dependent DNA ligase C terminal region 0.019 2 PF01068 ATP dependent DNA ligase domain 0.019 2 PF01770 Reduced folate carrier 0.018 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.018 1 PF00631 GGL domain 0.018 1 PF10413 Amino terminal of the G-protein receptor rhodopsin 0.017 2 PF08919 F-actin binding 0.017 2 PF01122 Eukaryotic cobalamin-binding protein 0.017 1 PF03073 TspO/MBR family 0.016 1 PF02888 Calmodulin binding domain 0.016 1 PF03530 Calcium-activated SK potassium channel 0.016 4 PF00962 Adenosine/AMP deaminase 0.015 29 PF00520 Ion transport protein 0.014 1 PF04263 Thiamin pyrophosphokinase, catalytic domain 0.013 1 PF10397 Adenylosuccinate lyase C-terminus 0.013 1 PF00536 SAM domain (Sterile alpha motif), 0.013 1 PF01404 Ephrin receptor ligand binding domain 0.012 2 PF00645 Poly(ADP-ribose), polymerase and DNA-Ligase Zn-finger region 0.012 1 PF06387 D1 dopamine receptor-interacting protein (calcyon), 0.012 2 PF00273 Serum albumin family 0.012 1 PF01923 Cobalamin adenosyltransferase 0.012 2 PF00854 POT family 0.012 1 PF03308 ArgK protein 0.012 1 PF01642 Methylmalonyl-CoA mutase 0.011 2 PF02310 B12 binding domain 0.011 3 PF00156 Phosphoribosyl transferase domain 0.011 1 PF01687 Riboflavin kinase 0.01 1 PF00958 GMP synthase C terminal domain 0.009 2 PF00792 Phosphoinositide 3-kinase C2 0.009 2 PF02864 STAT protein, DNA binding domain 0.009 2 PF02865 STAT protein, protein interaction domain 0.009 2 PF01017 STAT protein, all-alpha domain 0.009 2 PF00794 PI3-kinase family, ras-binding domain 0.009 2 PF00613 Phosphoinositide 3-kinase family, accessory domain (PIK domain), 0.008 2 PF00206 Lyase 0.007 18 PF00060 Ligand-gated ion channel 0.006 1 PF00489 Interleukin-6/G-CSF/MGF family 0.006 3 PF08403 Amino acid permease N-terminal 0.006 1 PF02441 Flavoprotein 0.006 1 PF01833 IPT/TIG domain 0.006 4 PF00070 Pyridine nucleotide-disulphide oxidoreductase 0.006 1 PF01437 Plexin repeat 0.006 3 PF00454 Phosphatidylinositol 3- and 4-kinase 0.006 2 PF00191 Annexin 0.006 1 PF01403 Sema domain 0.005 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.005 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.005 2 PF00654 Voltage gated chloride channel 0.005 1 PF00970 Oxidoreductase FAD-binding domain 0.005 1 PF08377 MAP2/Tau projection domain 0.005 1 PF00418 Tau and MAP protein, tubulin-binding repeat 0.005 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.005 5 PF00571 CBS domain 0.005 1 PF00576 HIUase/Transthyretin family 0.005 4 PF07885 Ion channel 0.005 1 PF00245 Alkaline phosphatase 0.004 1 PF07703 Alpha-2-macroglobulin family N-terminal region 0.004 3 PF00459 Inositol monophosphatase family 0.004 43 PF00069 Protein kinase domain 0.004 3 PF00117 Glutamine amidotransferase class-I 0.004 1 PF07678 A-macroglobulin complement component 0.004 1 PF01835 MG2 domain 0.004 5 PF00625 Guanylate kinase 0.004 4 PF00709 Adenylosuccinate synthetase 0.004 5 PF07992 Pyridine nucleotide-disulphide oxidoreductase 0.004 1 PF07677 A-macroglobulin receptor 0.004 2 PF00405 Transferrin 0.003 2 PF02544 3-oxo-5-alpha-steroid 4-dehydrogenase 0.003 1 PF03453 MoeA N-terminal region (domain I and II), 0.003 1 PF12126 Protein of unknown function (DUF3583), 0.003 1 PF02984 Cyclin, C-terminal domain 0.003 1 PF02607 B12 binding domain 0.003 2 PF01180 Dihydroorotate dehydrogenase # high scoring drugs 26.498 1 3883 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfinyl]-1H-benzimidazole 26.498 3 4679 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole 25.281 3 4594 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole 25.281 2 5029 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfinyl]-1H-benzimidazole 22.954 1 5326879 [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone 13.324 1 5139 2-ethylisothiourea 10.484 1 3295 6-ethoxy-1,3-benzothiazole-2-sulfonamide 8.568 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 7.313 1 2717 2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one 7.313 4 1986 N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide 6.749 1 6236 sodium [(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-methyl-amino]methanesulfonate 6.444 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 5.012 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 4.679 2 5070 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine 4.679 1 447958 4-(2,4-dimethylthiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine 4.503 14 3562 2-bromo-2-chloro-1,1,1-trifluoro-ethane 3.549 7 3763 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane 3.549 8 3226 2-chloro-1-(difluoromethoxy)-1,1,2-trifluoro-ethane 3.463 1 447959 3-[[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]amino]phenol 3.463 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 3.463 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 3.463 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 3.463 1 447956 4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-amine 3.463 1 9547884 N'-[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]-N-hydroxy-formamidine 3.463 1 3033637 (E)-N1-[2-[[2-(dimethylaminomethyl)thiazol-4-yl]methylsulfanyl]ethyl]-N1'-methyl-2-nitro-ethene-1,1-diamine 3.463 1 448014 1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea 3.463 1 447960 4-[[4-[4-methyl-2-(methylamino)thiazol-5-yl]pyrimidin-2-yl]amino]phenol 3.463 1 447961 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]thiazol-2-amine 3.463 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 3.463 1 5281106 (3E)-3-[hydroxy-[(5-methylthiazol-2-yl)amino]methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 3.463 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 3.463 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 3.463 1 6436135 4-[3-[(E)-2-(4-cyclobutylthiazol-2-yl)vinyl]anilino]-2,2-diethyl-4-oxo-butanoic acid 3.463 1 3325 3-[(2-guanidinothiazol-4-yl)methylsulfanyl]-N'-sulfamoyl-propanamidine 3.463 3 1130 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol 3.463 3 59868 (6R)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine 3.463 12 2265 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine 3.463 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 2.764 1 448768 2-[2-oxo-2-(1-piperidyl)ethyl]sulfanyl-6-(trifluoromethyl)-1H-pyrimidin-4-one 2.748 11 4585 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine 2.709 1 448024 [[4-[2-(benzotriazol-1-yl)-2-(3,4-difluorophenyl)-3-[4-[difluoro(phosphono)methyl]phenyl]propyl]phenyl]-difluoro-methyl]phosphonic acid 2.494 8 4116 2,2-dichloro-1,1-difluoro-1-methoxy-ethane 2.056 1 5289247 (5Z)-5-(quinoxalin-6-ylmethylene)thiazolidine-2,4-dione 1.999 7 42113 2-(difluoromethoxy)-1,1,1,2-tetrafluoro-ethane 1.999 7 5206 1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane 1.89 4 16362 3-[1-[4,4-bis(4-fluorophenyl)butyl]-4-piperidyl]-1H-benzimidazol-2-one 1.675 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 1.547 1 4100 N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide 1.547 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 1.547 2 26879 (6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole 1.493 1 72271 7-Hydroxystaurosporine 1.493 1 657038 3-(4-chlorophenyl)quinoxaline-5-carboxamide 1.493 1 2541 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid 1.493 1 3168 3-[1-[4-(4-fluorophenyl)-4-oxo-butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one 1.493 1 2789 8-chloro-5-methyl-1-phenyl-1,5-benzodiazepine-2,4-dione 1.493 5 710 [5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate 1.493 0 5326566 7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione 1.493 1 3092847 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide 1.493 1 5494425 idone 6 1.493 1 3219 1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole 1.493 6 2818 3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[c][1,5]benzodiazepine 1.493 2 5310966 enicline 1.493 1 1649 3-bromo-7-nitro-2H-indazole 1.493 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 1.493 2 6759 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 1.493 1 5487 6-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-7-amine 1.493 5 60663 [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] 2-methoxyacetate 1.493 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 1.493 2 3784 O3-isopropyl O5-methyl 4-(2,1,3-benzoxadiazol-7-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate 1.493 1 1893 7-nitro-1H-indazole 1.493 1 3035817 pound K-252a 1.493 1 4908 N4-(6-methoxy-8-quinolyl)pentane-1,4-diamine 1.493 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 1.493 1 65999 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-benzimidazol-1-yl]methyl]phenyl]benzoic acid 1.493 1 3151 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]-4-piperidyl]-1H-benzimidazol-2-one 1.493 12 44259 urosporine 1.493 3 2435 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine 1.493 3 2247 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidyl]benzimidazol-2-amine 1.278 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 1.278 6 5560 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1.278 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 1.278 1 2578 1,3-bis(2-chloroethyl)-1-nitroso-urea 1.278 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 1.278 1 104799 1-(2-chloroethyl)-3-(1-diethoxyphosphorylethyl)-1-nitroso-urea 1.278 1 3690 N,2-bis(2-chloroethyl)-1-oxo-6-oxa-2-aza-1l^{5}-phosphacyclohexan-1-amine 1.278 3 4211 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene 1.278 1 6447131 ecrolimus 1.278 9 3281 1-chloro-3-ethyl-pent-1-en-4-yn-3-ol 1.278 1 4768 N-benzyl-N-(2-chloroethyl)-1-phenoxy-propan-2-amine 1.278 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 1.278 1 298 2,2-dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide 1.278 1 3005573 2-[4-[(Z)-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]-N,N-dimethyl-ethanamine 1.278 6 4121 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 0.984 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 0.984 1 5289024 (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d]thiazole-6,7-diol 0.945 1 53359 2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methyl-amino]acetic acid 0.945 2 5362391 5-[(E)-[3-pyridyl-[3-(trifluoromethyl)phenyl]methylene]amino]oxypentanoic acid 0.945 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 0.945 1 37393 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol 0.945 1 6256 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione # high scoring proteins 46.456 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 30.405 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) 30.405 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 30.405 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 6.953 1 AT8A1_HUMAN Probable phospholipid-transporting ATPase IA (EC 3.6.3.1) (Chromaffin granule ATPase II) (ATPase class I type 8A member 1) 5.755 3 PLPP_HUMAN Pyridoxal phosphate phosphatase (PLP phosphatase) (EC 3.1.3.74) 5.678 2 HYES_HUMAN Epoxide hydrolase 2 (EC 3.3.2.10) (Soluble epoxide hydrolase) (SEH) (Epoxide hydratase) (Cytosolic epoxide hydrolase) (CEH) 3.786 1 ATP4B_HUMAN Potassium-transporting ATPase subunit beta (Proton pump beta chain) (Gastric H(+)/K(+) ATPase subunit beta) 2.681 6 ATPD_HUMAN ATP synthase subunit delta, mitochondrial (F-ATPase delta subunit) 2.639 7 NU1M_HUMAN NADH-ubiquinone oxidoreductase chain 1 (EC 1.6.5.3) (NADH dehydrogenase subunit 1) 1.99 2 TBB4_HUMAN Tubulin beta-4 chain (Tubulin 5 beta) 1.99 2 TBAK_HUMAN nil 1.99 6 TBB2_HUMAN nil 1.99 2 TBA2_HUMAN nil 1.99 6 TBB1_HUMAN Tubulin beta-1 chain 1.99 2 TBA8_HUMAN Tubulin alpha-8 chain (Alpha-tubulin 8) (Tubulin alpha chain-like 2) 1.99 2 TBA3_HUMAN nil 1.99 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 1.99 2 TBA1_HUMAN nil 1.99 2 TBB4Q_HUMAN Putative tubulin beta-4q chain 1.99 2 TBB3_HUMAN Tubulin beta-3 chain (Tubulin beta-III) (Tubulin beta-4 chain) 1.99 2 TBA6_HUMAN nil 1.804 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) 1.801 8 NOS2A_HUMAN nil 1.801 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 1.585 1 Q5SQR9_HUMAN nil 1.585 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) 1.286 1 DNL3_HUMAN nil 1.238 3 MTRR_HUMAN Methionine synthase reductase, mitochondrial (MSR) (EC 1.16.1.8) 1.238 2 NCPR_HUMAN NADPH--cytochrome P450 reductase (CPR) (P450R) (EC 1.6.2.4) 1.236 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 1.236 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 1.236 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) 1.236 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 1.195 3 KCNN4_HUMAN Intermediate conductance calcium-activated potassium channel protein 4 (SKCa 4) (SKCa4) (SK4) (KCa3.1) (KCa4) (IKCa1) (IK1) (Putative Gardos channel) 1.032 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) 1.024 1 AQP1_HUMAN Aquaporin-1 (AQP-1) (Aquaporin-CHIP) (Water channel protein for red blood cells and kidney proximal tubule) (Urine water channel) 0.997 1 KCNC4_HUMAN Potassium voltage-gated channel subfamily C member 4 (Voltage-gated potassium channel subunit Kv3.4) (KSHIIIC) 0.958 1 DNL1_HUMAN nil 0.904 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) 0.886 2 EPHA2_HUMAN Ephrin type-A receptor 2 (EC 2.7.10.1) (Tyrosine-protein kinase receptor ECK) (Epithelial cell kinase) 0.882 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) 0.882 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 0.847 1 STAT1_HUMAN Signal transducer and activator of transcription 1-alpha/beta (Transcription factor ISGF-3 components p91/p84) 0.847 1 STA5B_HUMAN Signal transducer and activator of transcription 5B 0.769 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) 0.72 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) 0.663 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) 0.651 2 MUTA_HUMAN Methylmalonyl-CoA mutase, mitochondrial (MCM) (EC 5.4.99.2) (Methylmalonyl-CoA isomerase) 0.604 2 PUR8_HUMAN Adenylosuccinate lyase (ASL) (EC 4.3.2.2) (Adenylosuccinase) (ASase) 0.598 3 METH_HUMAN Methionine synthase (EC 2.1.1.13) (5-methyltetrahydrofolate--homocysteine methyltransferase) (Vitamin-B12 dependent methionine synthase) (MS) 0.592 1 GBG2_HUMAN Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2 (G gamma-I) 0.561 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) 0.545 19 BZRP_HUMAN nil 0.499 2 NCB5R_HUMAN nil 0.496 1 ITK_HUMAN Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) (T-cell-specific kinase) (Tyrosine-protein kinase Lyk) (Kinase EMT) 0.496 1 BTK_HUMAN Tyrosine-protein kinase BTK (EC 2.7.10.2) (Bruton tyrosine kinase) (Agammaglobulinaemia tyrosine kinase) (ATK) (B-cell progenitor kinase) (BPK) 0.491 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 0.464 1 A2MG_HUMAN Alpha-2-macroglobulin (Alpha-2-M) (C3 and PZP-like alpha-2-macroglobulin domain-containing protein 5) 0.438 1 OPSD_HUMAN Rhodopsin (Opsin-2) 0.436 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 0.432 1 TPK1_HUMAN Thiamin pyrophosphokinase 1 (hTPK1) (EC 2.7.6.2) (Thiamine pyrophosphokinase 1) (Placental protein 20) (PP20) 0.423 1 FYN_HUMAN Tyrosine-protein kinase Fyn (EC 2.7.10.2) (Proto-oncogene c-Fyn) (p59-Fyn) (Proto-oncogene Syn) (SLK) 0.423 6 SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (EC 2.7.10.2) (Proto-oncogene c-Src) (pp60c-src) (p60-Src) 0.423 1 YES_HUMAN Proto-oncogene tyrosine-protein kinase Yes (EC 2.7.10.2) (Proto-oncogene c-Yes) (p61-Yes) 0.423 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) 0.423 1 CSK_HUMAN Tyrosine-protein kinase CSK (EC 2.7.10.2) (C-Src kinase) (Protein-tyrosine kinase CYL) 0.423 3 HCK_HUMAN Tyrosine-protein kinase HCK (EC 2.7.10.2) (Hemopoietic cell kinase) (p59-HCK/p60-HCK) 0.415 2 S19A3_HUMAN Thiamine transporter 2 (ThTr-2) (ThTr2) (Solute carrier family 19 member 3) 0.415 1 S19A2_HUMAN Thiamine transporter 1 (ThTr-1) (ThTr1) (Thiamine carrier 1) (TC1) (Solute carrier family 19 member 2) 0.391 4 GUAA_HUMAN GMP synthase [glutamine-hydrolyzing] (EC 6.3.5.2) (Glutamine amidotransferase) (GMP synthetase) 0.378 4 D1IP_HUMAN nil 0.362 2 TCO1_HUMAN Transcobalamin-1 (TC-1) (Transcobalamin I) (TC I) (TCI) 0.362 2 TCO2_HUMAN Transcobalamin-2 (TC-2) (Transcobalamin II) (TC II) (TCII) 0.359 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) 0.359 2 MMAA_HUMAN Methylmalonic aciduria type A protein, mitochondrial 0.349 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 0.337 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 0.337 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 0.317 3 RIFK_HUMAN Riboflavin kinase (EC 2.7.1.26) (ATP:riboflavin 5'-phosphotransferase) (Flavokinase) 0.296 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] 0.296 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] 0.296 1 PROZ_HUMAN Vitamin K-dependent protein Z 0.296 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] 0.296 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] 0.279 1 MAP2_HUMAN Microtubule-associated protein 2 (MAP-2) 0.257 1 GLRA3_HUMAN Glycine receptor subunit alpha-3 0.257 1 GLRB_HUMAN Glycine receptor subunit beta (Glycine receptor 58 kDa subunit) 0.257 8 GBRA3_HUMAN Gamma-aminobutyric acid receptor subunit alpha-3 (GABA(A) receptor subunit alpha-3) 0.257 7 GBRA6_HUMAN Gamma-aminobutyric acid receptor subunit alpha-6 (GABA(A) receptor subunit alpha-6) 0.257 6 ACH10_HUMAN Neuronal acetylcholine receptor subunit alpha-10 (Nicotinic acetylcholine receptor subunit alpha-10) (NACHR alpha-10) 0.257 7 GBRA5_HUMAN Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A) receptor subunit alpha-5) 0.257 2 ACHA4_HUMAN Neuronal acetylcholine receptor subunit alpha-4 0.257 46 GBRA1_HUMAN Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) receptor subunit alpha-1) 0.257 18 ACHA2_HUMAN Neuronal acetylcholine receptor subunit alpha-2 0.257 1 ACHB2_HUMAN Neuronal acetylcholine receptor subunit beta-2 0.257 7 GBRA4_HUMAN Gamma-aminobutyric acid receptor subunit alpha-4 (GABA(A) receptor subunit alpha-4) 0.257 1 GBRR1_HUMAN Gamma-aminobutyric acid receptor subunit rho-1 (GABA(A) receptor subunit rho-1) 0.257 4 GBRB1_HUMAN Gamma-aminobutyric acid receptor subunit beta-1 (GABA(A) receptor subunit beta-1) 0.257 1 ACHA9_HUMAN Neuronal acetylcholine receptor subunit alpha-9 (Nicotinic acetylcholine receptor subunit alpha-9) (NACHR alpha-9) #### component 9: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.694 14 SUB707 O=C-C-C-C-C(=O)-C 0.477 24 SUB475 S:C:C:N 0.3 30 SUB474 S-C:N:C 0.258 43 SUB509 S=C-N-C 0.237 38 SUB476 S-C=N-C 0.166 66 SUB534 S-C:C-N 0.148 57 SUB490 N-C-S-C 0.118 70 SUB481 C:S:C-C 0.092 13 SUB119 >= 1 saturated or aromatic heteroatom-containing ring size 3 0.079 86 SUB422 C=S # positive weight on protein domain 0.663 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.663 12 PF03953 Tubulin C-terminal domain 0.096 2 PF07884 Vitamin K epoxide reductase family 0.088 11 PF00018 SH3 domain 0.078 18 PF00017 SH2 domain 0.077 2 PF01068 ATP dependent DNA ligase domain 0.077 2 PF04679 ATP dependent DNA ligase C terminal region 0.076 2 PF01770 Reduced folate carrier 0.074 2 PF08919 F-actin binding 0.067 3 PF00102 Protein-tyrosine phosphatase 0.063 4 PF00194 Eukaryotic-type carbonic anhydrase 0.054 1 PF04263 Thiamin pyrophosphokinase, catalytic domain 0.052 1 PF01404 Ephrin receptor ligand binding domain 0.052 1 PF00536 SAM domain (Sterile alpha motif), 0.042 2 PF00854 POT family 0.036 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.036 2 PF02864 STAT protein, DNA binding domain 0.036 2 PF02865 STAT protein, protein interaction domain 0.036 2 PF01017 STAT protein, all-alpha domain 0.034 1 PF02059 Interleukin-3 0.034 1 PF00377 Prion/Doppel alpha-helical domain 0.034 3 PF00183 Hsp90 protein 0.034 3 PF00656 Caspase domain 0.033 2 PF00645 Poly(ADP-ribose), polymerase and DNA-Ligase Zn-finger region 0.032 1 PF00340 Interleukin-1 / 18 0.032 1 PF02394 Interleukin-1 propeptide 0.029 4 PF00962 Adenosine/AMP deaminase 0.024 6 PF01023 S-100/ICaBP type calcium binding domain 0.023 3 PF00156 Phosphoribosyl transferase domain 0.023 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.022 1 PF10397 Adenylosuccinate lyase C-terminus 0.022 43 PF00069 Protein kinase domain 0.021 4 PF03098 Animal haem peroxidase 0.021 2 PF00020 TNFR/NGFR cysteine-rich region 0.019 2 PF00619 Caspase recruitment domain 0.019 1 PF00958 GMP synthase C terminal domain 0.019 2 PF00903 Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily 0.018 2 PF02525 Flavodoxin-like fold 0.018 2 PF00341 Platelet-derived growth factor (PDGF), 0.016 2 PF00305 Lipoxygenase 0.016 1 PF09396 Thrombin light chain 0.015 2 PF00040 Fibronectin type II domain 0.015 6 PF00041 Fibronectin type III domain 0.014 1 PF12497 Estrogen receptor beta 0.013 3 PF00531 Death domain 0.013 2 PF00206 Lyase 0.012 1 PF02155 Glucocorticoid receptor 0.011 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.009 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.007 2 PF00273 Serum albumin family 0.007 3 PF00117 Glutamine amidotransferase class-I 0.007 4 PF00709 Adenylosuccinate synthetase 0.007 4 PF01477 PLAT/LH2 domain 0.006 3 PF00310 Glutamine amidotransferases class-II 0.006 1 PF00245 Alkaline phosphatase 0.006 1 PF00230 Major intrinsic protein 0.006 9 PF00497 Bacterial extracellular solute-binding proteins, family 3 0.005 5 PF00571 CBS domain 0.005 1 PF01425 Amidase 0.004 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.004 4 PF00689 Cation transporting ATPase, C-terminus 0.004 1 PF00287 Sodium / potassium ATPase beta chain 0.004 2 PF02254 TrkA-N domain 0.004 4 PF00690 Cation transporter/ATPase, N-terminus 0.003 1 PF01835 MG2 domain 0.003 1 PF07677 A-macroglobulin receptor 0.003 1 PF01731 Arylesterase 0.003 1 PF07678 A-macroglobulin complement component 0.003 1 PF07703 Alpha-2-macroglobulin family N-terminal region 0.002 5 PF00122 E1-E2 ATPase 0.001 1 PF11857 Domain of unknown function (DUF3377), 0.001 3 PF08403 Amino acid permease N-terminal # high scoring drugs 21.558 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 20.454 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 12.423 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 12.423 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 12.423 1 448014 1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea 12.423 1 3033637 (E)-N1-[2-[[2-(dimethylaminomethyl)thiazol-4-yl]methylsulfanyl]ethyl]-N1'-methyl-2-nitro-ethene-1,1-diamine 12.423 1 6436135 4-[3-[(E)-2-(4-cyclobutylthiazol-2-yl)vinyl]anilino]-2,2-diethyl-4-oxo-butanoic acid 12.423 1 3295 6-ethoxy-1,3-benzothiazole-2-sulfonamide 12.423 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 12.423 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 12.423 3 1130 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol 12.423 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 12.423 1 447959 3-[[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]amino]phenol 12.423 1 447958 4-(2,4-dimethylthiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine 12.423 1 447956 4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-amine 12.423 1 3325 3-[(2-guanidinothiazol-4-yl)methylsulfanyl]-N'-sulfamoyl-propanamidine 12.423 1 447960 4-[[4-[4-methyl-2-(methylamino)thiazol-5-yl]pyrimidin-2-yl]amino]phenol 12.423 1 9547884 N'-[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]-N-hydroxy-formamidine 12.423 1 447961 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]thiazol-2-amine 12.423 2 5070 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine 12.423 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 12.423 1 5281106 (3E)-3-[hydroxy-[(5-methylthiazol-2-yl)amino]methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 12.423 3 59868 (6R)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine 7.697 2 3354 2-(1-piperidyl)ethyl 3-methyl-4-oxo-2-phenyl-chromene-8-carboxylate 7.697 3 6691 2-hydroxy-3-(3-oxo-1-phenyl-butyl)chromen-4-one 7.697 1 115355 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione 7.697 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 7.697 1 447632 2-hydroxy-3-[(1S)-3-oxo-1-phenyl-butyl]chromen-4-one 7.697 3 653 2-hydroxy-3-[(2-hydroxy-4-oxo-chromen-3-yl)methyl]chromen-4-one 7.697 3 9052 2-hydroxy-3-[1-(4-nitrophenyl)-3-oxo-butyl]chromen-4-one 7.697 5 50294 9-ethyl-4,6-dioxo-10-propyl-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid 7.697 4 2161 2-amino-7-isopropyl-5-oxo-chromeno[2,3-b]pyridine-3-carboxylic acid 7.697 2 6323490 ABUTIN 7.697 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 7.697 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 7.507 1 4470566 1ft4 5.482 12 2265 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine 4.583 2 5029 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfinyl]-1H-benzimidazole 4.583 3 4594 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole 4.583 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 4.583 3 4679 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole 4.583 1 3883 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfinyl]-1H-benzimidazole 3.724 1 5326879 [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone 3.238 1 444765 2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid 3.238 1 1521 2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid 3.238 1 444766 2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid 3.238 1 2811 5-(2-chlorophenyl)-7-ethyl-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one 3.238 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 3.238 1 104758 (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid 2.62 4 1986 N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide 2.2 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 2.2 1 4100 N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide 2.2 2 26879 (6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole 2.2 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 2.2 1 448768 2-[2-oxo-2-(1-piperidyl)ethyl]sulfanyl-6-(trifluoromethyl)-1H-pyrimidin-4-one 1.766 1 5487426 riva 1.762 1 1349907 3-methyl-1H-imidazole-2-thione 1.762 2 3117 diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate 1.762 1 4369524 5-(4,4-dimethyl-2-thioxo-1H-3,1-benzoxazin-6-yl)-1-methyl-pyrrole-2-carbonitrile 1.762 2 3000715 5-ethyl-5-(1-methylbutyl)-2-thioxo-hexahydropyrimidine-4,6-dione 1.762 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 1.762 1 3032285 5-allyl-5-(1-methylbutyl)-2-thioxo-hexahydropyrimidine-4,6-dione 1.762 1 657298 6-propyl-2-thioxo-1H-pyrimidin-4-one 1.762 1 794323 ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate 1.762 1 31072 ethyl 3-methyl-2-thioxo-imidazole-1-carboxylate 1.762 1 5289420 O-propyl N-(4-sulfamoylphenyl)carbamothioate 1.762 1 53359 2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methyl-amino]acetic acid 1.762 1 4999 7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepine-2-thione 1.52 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 1.52 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 1.52 1 5328 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide 1.424 1 5326847 6-[(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-5-[(E)-styryl]-1H-tetrazol-2-ium-3-yl]phthalazine-1,4-dione 1.342 1 5289024 (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d]thiazole-6,7-diol 1.342 11 4585 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine 1.342 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 0.77 1 5184 polamine 0.77 2 31304 rotoxinum 0.77 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 0.77 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 0.77 1 150310 xymexrenone 0.77 1 394347 2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methyl-1,4-benzoquinone 0.77 1 28517 (2R,3S)-3-nona-4,7-dienoyloxirane-2-carboxamide 0.77 1 4120 hylscopolamine 0.77 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 0.77 1 1667 5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methyl-indole-4,7-dione 0.77 2 656583 lostane 0.662 1 448942 (3R)-3-phenyl-3-[[4-[4-(4-pyridyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid 0.662 1 41693 N-[4-(methoxymethyl)-1-[2-(2-thienyl)ethyl]-4-piperidyl]-N-phenyl-propanamide 0.662 1 5284549 (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 0.662 2 62296 N-[3-methyl-1-[2-(2-thienyl)ethyl]-4-piperidyl]-N-phenyl-propanamide 0.662 1 449096 4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid 0.662 1 4369171 2-(3-methoxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 0.662 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 0.662 1 444612 (4R)-4-hydroxy-2-(4-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 0.662 1 4369172 2-(3-hydroxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 0.662 1 4369103 (4R)-4-hydroxy-1,1-dioxo-2-(2-thienylmethyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 0.662 1 4369102 (4R)-4-(ethylamino)-2-(2-methoxyethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 0.662 1 146719 (2S)-2-amino-3-(2-thienyl)propanoic acid 0.662 1 447955 4-(2,5-dichloro-3-thienyl)pyrimidin-2-amine 0.662 2 60648 (3R)-1-[4,4-bis(3-methyl-2-thienyl)but-3-enyl]piperidine-3-carboxylic acid # high scoring proteins 14.519 2 TBAK_HUMAN nil 14.519 2 TBA8_HUMAN Tubulin alpha-8 chain (Alpha-tubulin 8) (Tubulin alpha chain-like 2) 14.519 2 TBA2_HUMAN nil 14.519 2 TBB4_HUMAN Tubulin beta-4 chain (Tubulin 5 beta) 14.519 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 14.519 2 TBA6_HUMAN nil 14.519 2 TBA3_HUMAN nil 14.519 6 TBB1_HUMAN Tubulin beta-1 chain 14.519 2 TBA1_HUMAN nil 14.519 6 TBB2_HUMAN nil 14.519 2 TBB3_HUMAN Tubulin beta-3 chain (Tubulin beta-III) (Tubulin beta-4 chain) 14.519 2 TBB4Q_HUMAN Putative tubulin beta-4q chain 4.959 1 DNL3_HUMAN nil 4.142 2 EPHA2_HUMAN Ephrin type-A receptor 2 (EC 2.7.10.1) (Tyrosine-protein kinase receptor ECK) (Epithelial cell kinase) 4.064 1 DNL1_HUMAN nil 3.637 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 3.637 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) 3.55 1 STAT1_HUMAN Signal transducer and activator of transcription 1-alpha/beta (Transcription factor ISGF-3 components p91/p84) 3.55 1 STA5B_HUMAN Signal transducer and activator of transcription 5B 2.515 6 VKOR1_HUMAN Vitamin K epoxide reductase complex subunit 1 (EC 1.1.4.1) (Vitamin K1 2,3-epoxide reductase subunit 1) 2.515 2 VKORL_HUMAN Vitamin K epoxide reductase complex subunit 1-like protein 1 (VKORC1-like protein 1) 2.402 2 IL1B_HUMAN Interleukin-1 beta (IL-1 beta) (Catabolin) 2.104 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) 1.983 1 TPK1_HUMAN Thiamin pyrophosphokinase 1 (hTPK1) (EC 2.7.6.2) (Thiamine pyrophosphokinase 1) (Placental protein 20) (PP20) 1.977 1 S19A2_HUMAN Thiamine transporter 1 (ThTr-1) (ThTr1) (Thiamine carrier 1) (TC1) (Solute carrier family 19 member 2) 1.977 2 S19A3_HUMAN Thiamine transporter 2 (ThTr-2) (ThTr2) (Solute carrier family 19 member 3) 1.656 1 FYN_HUMAN Tyrosine-protein kinase Fyn (EC 2.7.10.2) (Proto-oncogene c-Fyn) (p59-Fyn) (Proto-oncogene Syn) (SLK) 1.656 6 SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (EC 2.7.10.2) (Proto-oncogene c-Src) (pp60c-src) (p60-Src) 1.656 1 YES_HUMAN Proto-oncogene tyrosine-protein kinase Yes (EC 2.7.10.2) (Proto-oncogene c-Yes) (p61-Yes) 1.656 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) 1.656 1 CSK_HUMAN Tyrosine-protein kinase CSK (EC 2.7.10.2) (C-Src kinase) (Protein-tyrosine kinase CYL) 1.656 3 HCK_HUMAN Tyrosine-protein kinase HCK (EC 2.7.10.2) (Hemopoietic cell kinase) (p59-HCK/p60-HCK) 1.523 1 ITK_HUMAN Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) (T-cell-specific kinase) (Tyrosine-protein kinase Lyk) (Kinase EMT) 1.523 1 BTK_HUMAN Tyrosine-protein kinase BTK (EC 2.7.10.2) (Bruton tyrosine kinase) (Agammaglobulinaemia tyrosine kinase) (ATK) (B-cell progenitor kinase) (BPK) 1.403 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 1.28 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 1.225 1 IL3_HUMAN Interleukin-3 (IL-3) (Multipotential colony-stimulating factor) (Hematopoietic growth factor) (P-cell-stimulating factor) (Mast cell growth factor) (MCGF) 1.225 1 PRIO_HUMAN Major prion protein (PrP) (PrP27-30) (PrP33-35C) (ASCR) (CD antigen CD230) 1.2 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] 1.131 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 1.131 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) 1.131 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 1.131 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 1.121 2 PUR8_HUMAN Adenylosuccinate lyase (ASL) (EC 4.3.2.2) (Adenylosuccinase) (ASase) 1.068 1 S15A2_HUMAN Solute carrier family 15 member 2 (Peptide transporter 2) (Oligopeptide transporter, kidney isoform) (Kidney H(+)/peptide cotransporter) 1.068 3 S15A1_HUMAN Solute carrier family 15 member 1 (Peptide transporter 1) (Oligopeptide transporter, small intestine isoform) (Intestinal H(+)/peptide cotransporter) 1.006 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 0.93 1 BCAR1_HUMAN Breast cancer anti-estrogen resistance protein 1 (CRK-associated substrate) (p130cas) (Cas scaffolding protein family member 1) 0.882 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 0.882 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 0.882 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) 0.81 4 GUAA_HUMAN GMP synthase [glutamine-hydrolyzing] (EC 6.3.5.2) (Glutamine amidotransferase) (GMP synthetase) 0.81 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)] 0.718 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 0.718 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 0.69 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] 0.69 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] 0.643 2 KSYK_HUMAN Tyrosine-protein kinase SYK (EC 2.7.10.2) (Spleen tyrosine kinase) 0.643 1 ZAP70_HUMAN Tyrosine-protein kinase ZAP-70 (EC 2.7.10.2) (70 kDa zeta-associated protein) (Syk-related tyrosine kinase) 0.643 1 JAK2_HUMAN Tyrosine-protein kinase JAK2 (EC 2.7.10.2) (Janus kinase 2) (JAK-2) 0.627 2 GMPR2_HUMAN GMP reductase 2 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 2) (Guanosine monophosphate reductase 2) 0.627 3 GMPR1_HUMAN GMP reductase 1 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 1) (Guanosine monophosphate reductase 1) 0.59 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) 0.566 4 PUR1_HUMAN Amidophosphoribosyltransferase (ATase) (EC 2.4.2.14) (Glutamine phosphoribosylpyrophosphate amidotransferase) (GPAT) 0.56 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) 0.515 1 TNR5_HUMAN Tumor necrosis factor receptor superfamily member 5 (CD40L receptor) (B-cell surface antigen CD40) (Bp50) (CDw40) (CD antigen CD40) 0.505 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 0.505 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 0.503 2 AMPD2_HUMAN AMP deaminase 2 (EC 3.5.4.6) (AMP deaminase isoform L) 0.503 2 AMPD3_HUMAN AMP deaminase 3 (EC 3.5.4.6) (AMP deaminase isoform E) (Erythrocyte AMP deaminase) 0.503 4 ADA_HUMAN Adenosine deaminase (EC 3.5.4.4) (Adenosine aminohydrolase) 0.503 3 AMPD1_HUMAN AMP deaminase 1 (EC 3.5.4.6) (Myoadenylate deaminase) (AMP deaminase isoform M) 0.455 6 LGUL_HUMAN Lactoylglutathione lyase (EC 4.4.1.5) (Methylglyoxalase) (Aldoketomutase) (Glyoxalase I) (Glx I) (Ketone-aldehyde mutase) (S-D-lactoylglutathione methylglyoxal lyase) 0.455 1 HPPD_HUMAN 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27) (4-hydroxyphenylpyruvic acid oxidase) (HPPDase) (4HPPD) (HPD) 0.45 1 A2MG_HUMAN Alpha-2-macroglobulin (Alpha-2-M) (C3 and PZP-like alpha-2-macroglobulin domain-containing protein 5) 0.444 3 HPRT_HUMAN Hypoxanthine-guanine phosphoribosyltransferase (HGPRTase) (HGPRT) (EC 2.4.2.8) 0.444 2 APT_HUMAN Adenine phosphoribosyltransferase (APRT) (EC 2.4.2.7) 0.425 5 VEGFA_HUMAN Vascular endothelial growth factor A (VEGF-A) (Vascular permeability factor) (VPF) 0.425 1 PLGF_HUMAN Placenta growth factor (PlGF) 0.424 4 NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (EC 1.10.99.2) (NRH dehydrogenase [quinone] 2) (NRH:quinone oxidoreductase 2) (Quinone reductase 2) (QR2) 0.424 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) 0.35 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 0.35 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 0.35 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) 0.35 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) 0.315 1 S10AC_HUMAN Protein S100-A12 (S100 calcium-binding protein A12) (Calgranulin-C) (CAGC) (CGRP) (Neutrophil S100 protein) (Calcium-binding protein in amniotic fluid 1) (CAAF1) (p6) (Extracellular newly identified RAGE-binding protein) (EN-RAGE) [Cleaved into: Calcitermin] 0.315 1 S10AB_HUMAN Protein S100-A11 (S100 calcium-binding protein A11) (Protein S100-C) (Calgizzarin) (Metastatic lymph node gene 70 protein) (MLN 70) 0.315 1 S100P_HUMAN Protein S100-P (S100 calcium-binding protein P) (Protein S100-E) 0.315 1 S10A1_HUMAN Protein S100-A1 (S100 calcium-binding protein A1) (S-100 protein subunit alpha) (S-100 protein alpha chain) 0.315 1 S10AD_HUMAN Protein S100-A13 (S100 calcium-binding protein A13) 0.315 1 S10A6_HUMAN Protein S100-A6 (S100 calcium-binding protein A6) (Calcyclin) (Prolactin receptor-associated protein) (PRA) (Growth factor-inducible protein 2A9) (MLN 4) 0.31 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] 0.301 1 ARLY_HUMAN Argininosuccinate lyase (ASAL) (EC 4.3.2.1) (Arginosuccinase) 0.274 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] 0.274 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] 0.264 2 DAPK1_HUMAN Death-associated protein kinase 1 (DAP kinase 1) (EC 2.7.11.1) 0.215 3 APAF_HUMAN Apoptotic protease-activating factor 1 (APAF-1) 0.168 2 IL3RB_HUMAN Cytokine receptor common subunit beta (GM-CSF/IL-3/IL-5 receptor common beta subunit) (CDw131) (CD antigen CD131) 0.168 1 TYRO3_HUMAN Tyrosine-protein kinase receptor TYRO3 (EC 2.7.10.1) (Tyrosine-protein kinase RSE) (Tyrosine-protein kinase SKY) (Tyrosine-protein kinase DTK) (Tyrosine-protein kinase byk) 0.156 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) #### component 10: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.829 2 SUB60 >= 1 Co 0.469 5 SUB172 >= 5 any ring size 5 0.125 32 SUB165 >= 4 any ring size 5 0.122 49 SUB161 >= 3 saturated or aromatic heteroatom-containing ring size 5 0.108 62 SUB158 >= 3 any ring size 5 0.095 37 SUB771 Nc1c(N)cccc1 0.095 37 SUB834 NC1C(N)CCCC1 0.072 122 SUB408 O(~C)(~P) 0.057 150 SUB315 O-P 0.057 150 SUB412 P(~O)(~O) 0.057 149 SUB457 P(-O)(=O) 0.057 149 SUB426 P=O 0.056 151 SUB31 >= 1 P 0.054 51 SUB18 >= 8 N 0.036 142 SUB398 N(~C)(:C)(:C) 0.035 162 SUB613 N-C-O-C-C 0.03 191 SUB500 N-C:C:N 0.03 169 SUB154 >= 2 saturated or aromatic heteroatom-containing ring size 5 0.027 200 SUB548 N-C:C-N 0.026 177 SUB486 N:C:C:N 0.025 205 SUB387 C(:C)(:C)(:N) 0.017 359 SUB488 N-C=N-C 0.017 85 SUB153 >= 2 saturated or aromatic nitrogen-containing ring size 5 0.013 229 SUB573 N:C:N:C 0.012 418 SUB17 >= 4 N 0.011 233 SUB505 N:C:N-C 0.01 57 SUB337 C(~C)(~C)(~C)(~N) 0.008 358 SUB637 C-N-C-N-C 0.008 240 SUB390 C(:N)(:N) 0.003 283 SUB259 >= 2 hetero-aromatic rings 0.002 404 SUB451 C(-N)(=N) 0.001 336 SUB520 N=C-N-C 0.001 259 SUB485 N-C:N:C # positive weight on protein domain 0.494 2 PF01122 Eukaryotic cobalamin-binding protein 0.365 2 PF02310 B12 binding domain 0.347 1 PF03308 ArgK protein 0.347 1 PF01642 Methylmalonyl-CoA mutase 0.347 1 PF01923 Cobalamin adenosyltransferase 0.165 1 PF02607 B12 binding domain 0.165 1 PF00809 Pterin binding enzyme 0.165 1 PF02965 Vitamin B12 dependent methionine synthase, activation domain 0.161 4 PF00431 CUB domain 0.152 5 PF00258 Flavodoxin 0.152 5 PF00667 FAD binding domain 0.149 6 PF00175 Oxidoreductase NAD-binding domain 0.106 10 PF07645 Calcium-binding EGF domain 0.085 3 PF02574 Homocysteine S-methyltransferase 0.047 1 PF02223 Thymidylate kinase 0.043 1 PF05652 Scavenger mRNA decapping enzyme (DcpS), N-terminal 0.039 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.037 28 PF00106 short chain dehydrogenase 0.034 9 PF00107 Zinc-binding dehydrogenase 0.034 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.031 2 PF01126 Heme oxygenase 0.03 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.028 3 PF02737 3-hydroxyacyl-CoA dehydrogenase, NAD binding domain 0.028 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.028 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.028 16 PF00171 Aldehyde dehydrogenase family 0.028 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.028 3 PF00725 3-hydroxyacyl-CoA dehydrogenase, C-terminal domain 0.026 6 PF00248 Aldo/keto reductase family 0.026 1 PF02267 ADP-ribosyl cyclase 0.026 5 PF00571 CBS domain 0.024 7 PF00056 lactate/malate dehydrogenase, NAD binding domain 0.024 7 PF02866 lactate/malate dehydrogenase, alpha/beta C-terminal domain 0.021 5 PF07992 Pyridine nucleotide-disulphide oxidoreductase 0.02 4 PF01467 Cytidylyltransferase 0.019 1 PF00970 Oxidoreductase FAD-binding domain 0.019 4 PF00070 Pyridine nucleotide-disulphide oxidoreductase 0.017 1 PF01652 Eukaryotic initiation factor 4E 0.016 2 PF02800 Glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain 0.016 2 PF01262 Alanine dehydrogenase/PNT, C-terminal domain 0.016 1 PF02233 NAD(P), transhydrogenase beta subunit 0.016 3 PF02852 Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain 0.016 2 PF00044 Glyceraldehyde 3-phosphate dehydrogenase, NAD binding domain 0.016 2 PF05222 Alanine dehydrogenase/PNT, N-terminal domain 0.014 4 PF00180 Isocitrate/isopropylmalate dehydrogenase 0.014 1 PF03770 Inositol polyphosphate kinase 0.014 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.014 1 PF01575 MaoC like domain 0.014 1 PF02036 SCP-2 sterol transfer family 0.014 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.013 3 PF00390 Malic enzyme, N-terminal domain 0.013 3 PF00057 Low-density lipoprotein receptor domain class A 0.013 3 PF00058 Low-density lipoprotein receptor repeat class B 0.013 1 PF01687 Riboflavin kinase 0.013 3 PF01370 NAD dependent epimerase/dehydratase family 0.013 3 PF03949 Malic enzyme, NAD binding domain 0.013 1 PF01268 Formate--tetrahydrofolate ligase 0.012 3 PF00361 NADH-Ubiquinone/plastoquinone (complex I), , various chains 0.012 3 PF00676 Dehydrogenase E1 component 0.012 2 PF00208 Glutamate/Leucine/Phenylalanine/Valine dehydrogenase 0.012 2 PF02812 Glu/Leu/Phe/Val dehydrogenase, dimerisation domain 0.011 43 PF00069 Protein kinase domain 0.011 2 PF02525 Flavodoxin-like fold 0.011 18 PF00017 SH2 domain 0.011 1 PF00348 Polyprenyl synthetase 0.011 1 PF00186 Dihydrofolate reductase 0.009 2 PF01230 HIT domain 0.009 11 PF00018 SH3 domain 0.008 2 PF10526 NADH-ubiquinone reductase complex 1 MLRQ subunit 0.008 3 PF00378 Enoyl-CoA hydratase/isomerase family 0.008 2 PF05347 Complex 1 protein (LYR family), 0.007 2 PF02781 Glucose-6-phosphate dehydrogenase, C-terminal domain 0.007 1 PF01833 IPT/TIG domain 0.007 1 PF01208 Uroporphyrinogen decarboxylase (URO-D), 0.007 2 PF00479 Glucose-6-phosphate dehydrogenase, NAD binding domain 0.007 1 PF01403 Sema domain 0.007 2 PF02779 Transketolase, pyrimidine binding domain 0.007 1 PF01437 Plexin repeat 0.006 5 PF00501 AMP-binding enzyme 0.005 1 PF12423 Kinesin protein 1B 0.005 1 PF12473 Kinesin protein 0.005 1 PF08676 MutL C terminal dimerisation domain 0.005 1 PF00498 FHA domain 0.005 1 PF01119 DNA mismatch repair protein, C-terminal domain 0.004 2 PF02826 D-isomer specific 2-hydroxyacid dehydrogenase, NAD binding domain 0.004 2 PF00389 D-isomer specific 2-hydroxyacid dehydrogenase, catalytic domain 0.004 2 PF00792 Phosphoinositide 3-kinase C2 0.004 2 PF00794 PI3-kinase family, ras-binding domain 0.004 1 PF00400 WD domain, G-beta repeat 0.004 2 PF00613 Phosphoinositide 3-kinase family, accessory domain (PIK domain), 0.004 1 PF00931 NB-ARC domain 0.003 1 PF00420 NADH-ubiquinone/plastoquinone oxidoreductase chain 4L 0.003 1 PF08040 MNLL subunit 0.003 1 PF01808 AICARFT/IMPCHase bienzyme 0.003 1 PF01257 Respiratory-chain NADH dehydrogenase 24 Kd subunit 0.003 1 PF01210 NAD-dependent glycerol-3-phosphate dehydrogenase N-terminus 0.003 1 PF00346 Respiratory-chain NADH dehydrogenase, 49 Kd subunit 0.003 1 PF00329 Respiratory-chain NADH dehydrogenase, 30 Kd subunit 0.003 1 PF01222 Ergosterol biosynthesis ERG4/ERG24 family 0.003 1 PF04116 Fatty acid hydroxylase superfamily # high scoring drugs 40.447 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 40.447 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 12.118 1 16129617 racosactide 11.673 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 11.142 2 31304 rotoxinum 4.652 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 4.652 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 4.652 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 4.652 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 4.572 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 4.324 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 4.15 1 3035817 pound K-252a 3.609 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 3.605 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 3.362 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 3.28 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 3.28 127 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 3.28 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 3.217 12 44259 urosporine 3.217 1 72271 7-Hydroxystaurosporine 3.057 2 16129618 Unknown 3.057 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 3.057 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 3.057 1 16133850 IPARATIDE 3.057 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 3.057 1 16130199 uvirtide 2.966 1 16132441 irudin 2.86 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 2.86 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 2.697 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 2.57 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 2.529 4 16130295 sylol 2.516 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 2.516 5 710 [5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate 2.48 1 448024 [[4-[2-(benzotriazol-1-yl)-2-(3,4-difluorophenyl)-3-[4-[difluoro(phosphono)methyl]phenyl]propyl]phenyl]-difluoro-methyl]phosphonic acid 2.282 1 5287475 3-(3,8,13-trimethyl-20-phenyl-7,12-divinyl-23,24-dihydroporphyrin-2-yl)propanoic acid 2.282 1 68271 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid 2.282 1 114935 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid 2.282 13 5288537 3-[18-(2-carboxyethyl)-8-ethyl-3,12,13,17-tetramethyl-7-vinyl-21,22-dihydroporphyrin-2-yl]propanoic acid 2.241 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 2.138 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 2.08 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 2.022 1 2541 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid 2.004 1 16129616 calcin 2.004 1 449123 adin 1.912 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 1.912 31 5957 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 1.912 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 1.912 3 440317 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] dihydroxyphosphinothioyl hydrogen phosphate 1.912 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 1.912 2 5287975 [(2R,3S,4R,5R)-3,4-dihydroxy-5-(7H-purin-9-ium-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 1.912 5 30751 [(2R,3S,4S,5R)-5-(6-amino-2-fluoro-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 1.912 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 1.912 23 6022 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 1.912 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 1.912 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 1.912 1 168120 [(2R,3S,4R,5R)-5-(6-amino-8-bromo-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 1.912 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 1.912 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 1.912 1 91557 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid 1.912 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 1.912 0 10214 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl sulfo hydrogen phosphate 1.912 17 6083 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 1.912 1 446795 [(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 1.912 2 440141 [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 1.912 2 159296 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 1.897 1 65999 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-benzimidazol-1-yl]methyl]phenyl]benzoic acid 1.822 3 6804 [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 1.822 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 1.822 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 1.822 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 1.822 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 1.822 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 1.822 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 1.822 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 1.822 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 1.822 1 65110 [(2R,3S,4R,5R)-5-(5-amino-4-carbamoyl-imidazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 1.71 3 2247 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidyl]benzimidazol-2-amine 1.71 1 3219 1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole 1.567 1 16129704 alirudin 1.546 3 4679 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole 1.546 3 4594 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole 1.546 5 60663 [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] 2-methoxyacetate 1.546 1 3883 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfinyl]-1H-benzimidazole 1.546 1 5494425 idone 6 1.546 2 5029 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfinyl]-1H-benzimidazole 1.479 0 5326566 7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione 1.475 1 5487 6-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-7-amine 1.475 3 2435 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine 1.474 1 4470566 1ft4 1.445 5 8223 otamin 1.445 5 31101 mocriptine 1.445 0 10531 ydroergotamine 1.445 1 592735 oloid mesylate 1.414 1 100252 [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 1.373 1 5289247 (5Z)-5-(quinoxalin-6-ylmethylene)thiazolidine-2,4-dione 1.373 1 657038 3-(4-chlorophenyl)quinoxaline-5-carboxamide 1.373 2 5310966 enicline 1.373 2 3784 O3-isopropyl O5-methyl 4-(2,1,3-benzoxadiazol-7-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate 1.333 1 3151 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]-4-piperidyl]-1H-benzimidazol-2-one # high scoring proteins 30.363 3 METH_HUMAN Methionine synthase (EC 2.1.1.13) (5-methyltetrahydrofolate--homocysteine methyltransferase) (Vitamin-B12 dependent methionine synthase) (MS) 22.89 2 MUTA_HUMAN Methylmalonyl-CoA mutase, mitochondrial (MCM) (EC 5.4.99.2) (Methylmalonyl-CoA isomerase) 13.184 2 TCO2_HUMAN Transcobalamin-2 (TC-2) (Transcobalamin II) (TC II) (TCII) 13.184 2 TCO1_HUMAN Transcobalamin-1 (TC-1) (Transcobalamin I) (TC I) (TCI) 13.077 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) 13.077 2 MMAA_HUMAN Methylmalonic aciduria type A protein, mitochondrial 7.395 3 MTRR_HUMAN Methionine synthase reductase, mitochondrial (MSR) (EC 1.16.1.8) 7.395 8 NOS2A_HUMAN nil 7.395 2 NCPR_HUMAN NADPH--cytochrome P450 reductase (CPR) (P450R) (EC 1.6.2.4) 7.395 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 7.395 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) 4.255 2 CUBN_HUMAN Cubilin (Intrinsic factor-cobalamin receptor) (Intrinsic factor-vitamin B12 receptor) (460 kDa receptor) (Intestinal intrinsic factor receptor) 4.072 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] 4.072 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] 3.19 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) 2.947 2 NCB5R_HUMAN nil 1.777 3 BHMT_HUMAN nil 1.777 1 BHMT2_HUMAN Betaine--homocysteine S-methyltransferase 2 (EC 2.1.1.5) 1.751 1 LRP2_HUMAN Low-density lipoprotein receptor-related protein 2 (LRP-2) (Megalin) (Glycoprotein 330) (gp330) 1.751 3 LDLR_HUMAN Low-density lipoprotein receptor (LDL receptor) 1.689 8 DTYMK_HUMAN nil 1.544 4 DCPS_HUMAN Scavenger mRNA-decapping enzyme DcpS (EC 3.-.-.-) (DCS-1) (Hint-related 7meGMP-directed hydrolase) (Histidine triad protein member 5) (HINT-5) 1.472 1 EGF_HUMAN Pro-epidermal growth factor (EGF) [Cleaved into: Epidermal growth factor (Urogastrone)] 1.38 3 NNTM_HUMAN NAD(P) transhydrogenase, mitochondrial (EC 1.6.1.2) (Nicotinamide nucleotide transhydrogenase) (Pyridine nucleotide transhydrogenase) 1.317 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)] 1.317 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)] 1.26 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)] 1.228 1 ACADS_HUMAN Short-chain specific acyl-CoA dehydrogenase, mitochondrial (SCAD) (EC 1.3.99.2) (Butyryl-CoA dehydrogenase) 1.228 2 ACADM_HUMAN Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (MCAD) (EC 1.3.99.3) 1.228 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) 1.228 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) 1.228 2 IVD_HUMAN Isovaleryl-CoA dehydrogenase, mitochondrial (IVD) (EC 1.3.99.10) 1.228 2 GCDH_HUMAN Glutaryl-CoA dehydrogenase, mitochondrial (GCD) (EC 1.3.99.7) 1.194 1 TSP1_HUMAN Thrombospondin-1 1.148 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)] 1.14 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) 1.116 1 PROS_HUMAN Vitamin K-dependent protein S 1.076 1 CD248_HUMAN Endosialin (Tumor endothelial marker 1) (CD antigen CD248) 1.054 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 1.002 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 1.002 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 0.984 10 GSHR_HUMAN Glutathione reductase, mitochondrial (GRase) (GR) (EC 1.8.1.7) 0.984 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) 0.984 1 DLDH_HUMAN Dihydrolipoyl dehydrogenase, mitochondrial (EC 1.8.1.4) (Dihydrolipoamide dehydrogenase) (Glycine cleavage system L protein) 0.916 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) 0.869 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.-) 0.869 5 ADH1A_HUMAN Alcohol dehydrogenase 1A (EC 1.1.1.1) (Alcohol dehydrogenase subunit alpha) 0.869 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) 0.869 7 ADH1B_HUMAN Alcohol dehydrogenase 1B (EC 1.1.1.1) (Alcohol dehydrogenase subunit beta) 0.869 1 ADH4_HUMAN Alcohol dehydrogenase 4 (EC 1.1.1.1) (Alcohol dehydrogenase class II pi chain) 0.869 3 QOR_HUMAN Quinone oxidoreductase (EC 1.6.5.5) (NADPH:quinone reductase) (Zeta-crystallin) 0.869 3 DHSO_HUMAN Sorbitol dehydrogenase (EC 1.1.1.14) (L-iditol 2-dehydrogenase) 0.869 4 ADH1G_HUMAN Alcohol dehydrogenase 1C (EC 1.1.1.1) (Alcohol dehydrogenase subunit gamma) 0.827 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)] 0.763 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) 0.763 2 G3P_HUMAN Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) (EC 1.2.1.12) 0.748 1 HMOX2_HUMAN Heme oxygenase 2 (HO-2) (EC 1.14.99.3) 0.748 6 HMOX1_HUMAN Heme oxygenase 1 (HO-1) (EC 1.14.99.3) 0.672 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) 0.667 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)] 0.634 1 AIFM1_HUMAN Apoptosis-inducing factor 1, mitochondrial (EC 1.-.-.-) (Programmed cell death protein 8) 0.613 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) 0.613 1 MDHC_HUMAN Malate dehydrogenase, cytoplasmic (EC 1.1.1.37) (Cytosolic malate dehydrogenase) 0.613 1 LDH6B_HUMAN L-lactate dehydrogenase A-like 6B (EC 1.1.1.27) 0.613 1 MDHM_HUMAN Malate dehydrogenase, mitochondrial (EC 1.1.1.37) 0.613 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) 0.613 1 LDH6A_HUMAN L-lactate dehydrogenase A-like 6A (EC 1.1.1.27) 0.613 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) 0.606 2 KIF1A_HUMAN Kinesin-like protein KIF1A (Axonal transporter of synaptic vesicles) (Microtubule-based motor KIF1A) (Unc-104- and KIF1A-related protein) (hUnc-104) 0.569 2 IF4E_HUMAN Eukaryotic translation initiation factor 4E (eIF-4E) (eIF4E) (mRNA cap-binding protein) (eIF-4F 25 kDa subunit) 0.557 3 GMPR1_HUMAN GMP reductase 1 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 1) (Guanosine monophosphate reductase 1) 0.557 2 GMPR2_HUMAN GMP reductase 2 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 2) (Guanosine monophosphate reductase 2) 0.544 3 DHE3_HUMAN Glutamate dehydrogenase 1, mitochondrial (GDH 1) (EC 1.4.1.3) 0.544 2 DHE4_HUMAN Glutamate dehydrogenase 2, mitochondrial (GDH 2) (EC 1.4.1.3) 0.508 7 MAOM_HUMAN NAD-dependent malic enzyme, mitochondrial (NAD-ME) (EC 1.1.1.38) (Malic enzyme 2) 0.508 1 MAOX_HUMAN NADP-dependent malic enzyme (NADP-ME) (EC 1.1.1.40) (Malic enzyme 1) 0.508 1 MAON_HUMAN NADP-dependent malic enzyme, mitochondrial (NADP-ME) (EC 1.1.1.40) (Malic enzyme 3) 0.456 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) 0.411 3 RIFK_HUMAN Riboflavin kinase (EC 2.7.1.26) (ATP:riboflavin 5'-phosphotransferase) (Flavokinase) 0.395 1 NU5M_HUMAN NADH-ubiquinone oxidoreductase chain 5 (EC 1.6.5.3) (NADH dehydrogenase subunit 5) 0.364 1 CLCN2_HUMAN Chloride channel protein 2 (ClC-2) 0.364 1 CLCKA_HUMAN Chloride channel protein ClC-Ka (Chloride channel Ka) (ClC-K1) 0.364 6 CBS_HUMAN Cystathionine beta-synthase (EC 4.2.1.22) (Serine sulfhydrase) (Beta-thionase) 0.353 1 ODO1_HUMAN 2-oxoglutarate dehydrogenase, mitochondrial (EC 1.2.4.2) (Alpha-ketoglutarate dehydrogenase) (2-oxoglutarate dehydrogenase complex component E1) (OGDC-E1) 0.349 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)] 0.328 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)] 0.326 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 0.325 2 GSH0_HUMAN Glutamate--cysteine ligase regulatory subunit (Gamma-glutamylcysteine synthetase regulatory subunit) (Gamma-ECS regulatory subunit) (GCS light chain) (Glutamate--cysteine ligase modifier subunit) 0.325 1 AK1C4_HUMAN Aldo-keto reductase family 1 member C4 (EC 1.1.1.-) (Chlordecone reductase) (CDR) (EC 1.1.1.225) (3-alpha-hydroxysteroid dehydrogenase type I) (EC 1.1.1.50) (3-alpha-HSD1) (Dihydrodiol dehydrogenase 4) (DD-4) (DD4) (HAKRA) 0.325 9 AK1C3_HUMAN Aldo-keto reductase family 1 member C3 (EC 1.-.-.-) (Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase) (EC 1.3.1.20) (3-alpha-hydroxysteroid dehydrogenase type 2) (3-alpha-HSD type 2) (EC 1.1.1.213) (3-alpha-HSD type II, brain) (Testosterone 17-beta-dehydrogenase 5) (EC 1.1.1.63) (EC 1.1.1.64) (17-beta-hydroxysteroid dehydrogenase type 5) (17-beta-HSD 5) (Prostaglandin F synthase) (PGFS) (EC 1.1.1.188) (Indanol dehydrogenase) (EC 1.1.1.112) (Dihydrodiol dehydrogenase type I) (Dihydrodiol dehydrogenase 3) (DD-3) (DD3) (Chlordecone reductase homolog HAKRb) (HA1753) 0.325 3 AK1C1_HUMAN Aldo-keto reductase family 1 member C1 (EC 1.1.1.-) (20-alpha-hydroxysteroid dehydrogenase) (20-alpha-HSD) (EC 1.1.1.149) (Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase) (EC 1.3.1.20) (Indanol dehydrogenase) (EC 1.1.1.112) (Dihydrodiol dehydrogenase 1/2) (DD1/DD2) (Chlordecone reductase homolog HAKRC) (High-affinity hepatic bile acid-binding protein) (HBAB) 0.325 4 AK1C2_HUMAN Aldo-keto reductase family 1 member C2 (EC 1.-.-.-) (Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase) (EC 1.3.1.20) (Type III 3-alpha-hydroxysteroid dehydrogenase) (EC 1.1.1.213) (3-alpha-HSD3) (Dihydrodiol dehydrogenase 2) (DD-2) (DD2) (Dihydrodiol dehydrogenase/bile acid-binding protein) (DD/BABP) (Chlordecone reductase homolog HAKRD) 0.325 13 ALDR_HUMAN Aldose reductase (AR) (EC 1.1.1.21) (Aldehyde reductase) (Aldo-keto reductase family 1 member B1) 0.319 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 0.291 1 PCY1A_HUMAN Choline-phosphate cytidylyltransferase A (EC 2.7.7.15) (Phosphorylcholine transferase A) (CTP:phosphocholine cytidylyltransferase A) (CCT A) (CT A) (CCT-alpha) 0.291 3 NMNA1_HUMAN Nicotinamide mononucleotide adenylyltransferase 1 (NMN adenylyltransferase 1) (EC 2.7.7.1) (Nicotinate-nucleotide adenylyltransferase 1) (NaMN adenylyltransferase 1) (EC 2.7.7.18) 0.291 1 PCY1B_HUMAN Choline-phosphate cytidylyltransferase B (EC 2.7.7.15) (Phosphorylcholine transferase B) (CTP:phosphocholine cytidylyltransferase B) (CCT B) (CT B) (CCT-beta) 0.291 4 NMNA3_HUMAN Nicotinamide mononucleotide adenylyltransferase 3 (NMN adenylyltransferase 3) (Pyridine nucleotide adenylyltransferase 3) (PNAT-3) (EC 2.7.7.1) (Nicotinate-nucleotide adenylyltransferase 3) (NaMN adenylyltransferase 3) (EC 2.7.7.18) 0.284 1 NU2M_HUMAN NADH-ubiquinone oxidoreductase chain 2 (EC 1.6.5.3) (NADH dehydrogenase subunit 2) 0.284 1 NU4M_HUMAN NADH-ubiquinone oxidoreductase chain 4 (EC 1.6.5.3) (NADH dehydrogenase subunit 4) #### component 11: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.622 13 SUB588 N-C:C-O-[#1] 0.481 14 SUB437 C(-C)(-H)(=O) 0.422 23 SUB498 O-C:C:N 0.267 43 SUB544 O-C:C-N 0.265 30 SUB449 C(-H)(=O) 0.214 51 SUB462 O-C-C=N 0.107 67 SUB626 O=C-C:C-O 0.042 122 SUB408 O(~C)(~P) 0.024 150 SUB315 O-P 0.024 150 SUB412 P(~O)(~O) 0.024 149 SUB426 P=O 0.024 149 SUB457 P(-O)(=O) 0.023 151 SUB31 >= 1 P 0.014 150 SUB687 O=C-C-C-C-O # positive weight on protein domain 0.394 19 PF00155 Aminotransferase class I and II 0.378 16 PF00282 Pyridoxal-dependent decarboxylase conserved domain 0.373 11 PF00266 Aminotransferase class-V 0.276 8 PF00464 Serine hydroxymethyltransferase 0.247 5 PF00291 Pyridoxal-phosphate dependent enzyme 0.235 6 PF00202 Aminotransferase class-III 0.224 2 PF01063 Aminotransferase class IV 0.217 5 PF00343 Carbohydrate phosphorylase 0.182 2 PF00278 Pyridoxal-dependent decarboxylase, C-terminal sheet domain 0.182 2 PF02784 Pyridoxal-dependent decarboxylase, pyridoxal binding domain 0.156 1 PF00294 pfkB family carbohydrate kinase 0.123 6 PF00702 haloacid dehalogenase-like hydrolase 0.091 1 PF01243 Pyridoxamine 5"-phosphate oxidase 0.091 1 PF03473 MOSC domain 0.091 1 PF03476 MOSC N-terminal beta barrel domain 0.091 1 PF05889 Soluble liver antigen/liver pancreas antigen (SLA/LP autoantigen), 0.091 1 PF10590 Pyridoxine 5"-phosphate oxidase C-terminal dimerisation region 0.09 1 PF01168 Alanine racemase, N-terminal domain 0.09 1 PF01053 Cys/Met metabolism PLP-dependent enzyme 0.09 1 PF01212 Beta-eliminating lyase 0.09 1 PF02347 Glycine cleavage system P-protein 0.09 1 PF01202 Shikimate kinase 0.088 1 PF07837 Formiminotransferase domain, N-terminal subdomain 0.088 1 PF04961 Formiminotransferase-cyclodeaminase 0.088 1 PF02971 Formiminotransferase domain 0.087 1 PF07706 Aminotransferase ubiquitination site 0.065 1 PF01596 O-methyltransferase 0.057 5 PF00571 CBS domain 0.023 1 PF00340 Interleukin-1 / 18 0.023 1 PF02394 Interleukin-1 propeptide 0.02 1 PF00342 Phosphoglucose isomerase 0.019 4 PF00690 Cation transporter/ATPase, N-terminus 0.019 4 PF00689 Cation transporting ATPase, C-terminus 0.015 1 PF01588 Putative tRNA binding domain 0.015 1 PF00576 HIUase/Transthyretin family 0.014 5 PF00122 E1-E2 ATPase 0.013 1 PF01916 Deoxyhypusine synthase 0.008 1 PF00204 DNA gyrase B 0.008 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.008 1 PF08070 DTHCT (NUC029), region 0.007 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.005 5 PF00149 Calcineurin-like phosphoesterase # high scoring drugs 22.981 77 1051 (4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl dihydrogen phosphate 22.376 2 1050 3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carbaldehyde 14.852 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 14.684 1 446800 (3S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]-3-methyl-pentanoic acid 14.684 2 1053 [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridyl]methyl dihydrogen phosphate 14.684 3 11840960 (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]hexanoic acid 14.08 6 1054 4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol 14.041 1 4845 6-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)pyridin-3-ol 11.008 1 3083544 N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(1R)-2-(4-methoxyphenyl)-1-methyl-ethyl]amino]ethyl]phenyl]formamide 11.008 1 3410 N-[2-hydroxy-5-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1-methyl-ethyl]amino]ethyl]phenyl]formamide 8.958 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 8.907 3 688561 8-hydroxy-5-[(1R,2S)-1-hydroxy-2-(isopropylamino)butyl]-1H-quinolin-2-one 8.907 1 5281081 (E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-diethyl-prop-2-enamide 8.907 1 449394 (2S)-2-acetamido-3-[4-(4-hydroxy-3,5-dinitro-phenoxy)phenyl]propanoic acid 8.678 1 5289514 4-(4-fluorophenyl)-5-(3-isopropyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxazole 8.517 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 8.031 1 122357 [(2R,3R)-2,3-dihydroxy-4-oxo-butyl] dihydrogen phosphate 7.913 1 4114 9-methoxyfuro[3,2-g]chromen-7-one 7.388 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 7.376 1 11840929 4-(4-piperidyl)butanal 7.337 1 445993 (2S)-2-amino-3-(4-hydroxyphenyl)propanal 7.337 2 3440 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid 7.337 1 447466 (E)-but-2-enal 7.337 1 5287870 N-[(1S)-1-benzyl-2-[[(1R)-1-(benzylsulfanylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]morpholine-4-carboxamide 7.337 3 4893 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2-furyl)methanone 7.337 1 39391 2-vinylbenzaldehyde 6.627 1 4614 3-(4,5-diphenyloxazol-2-yl)propanoic acid 6.615 1 445966 (5R)-5-[(2-amino-7H-purin-6-yl)oxymethyl]pyrrolidin-2-one 6.615 1 4564 6-(cyclohexylmethoxy)-7H-purin-2-amine 6.615 1 445940 1-[(2-amino-7H-purin-6-yl)oxy]-3-methyl-butan-2-one 6.615 2 33624 (2S)-1-(tert-butylamino)-3-[(4-morpholino-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol 6.577 3 104865 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide 6.577 1 17134 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide 6.577 1 9565 N-[5-(2-methoxyethoxy)pyrimidin-2-yl]benzenesulfonamide 6.577 1 445967 4-(cyclohexylmethoxy)-1H-imidazo[4,5-c]pyridin-6-amine 6.577 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 6.577 3 4679 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole 6.577 1 4991 (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate 6.577 1 90334 3-benzyloxypyridin-2-amine 6.577 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 2.018 1 4310 10-[3-(trifluoromethyl)phenyl]phenoxazine-4,6-dicarboxylic acid 1.819 1 5978 cristine 1.807 1 347402 N-heptylformamide 1.807 1 5289415 (2R)-2-[[formyl(hydroxy)amino]methyl]-4-methyl-pentanoic acid 1.807 5 284 formic acid 1.807 1 5287890 N-cyclobutyl-N-cyclopentyl-formamide 1.807 1 3269221 4-methylpiperazine-1-carbaldehyde 1.807 2 5288223 (2S)-2-formamido-4-methylsulfanyl-butanoate 1.807 1 159596 (2R)-N-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethyl-propyl]-2-[[formyl(hydroxy)amino]methyl]hexanamide 1.807 1 5478865 N-[(1R)-1-methylheptyl]formamide 1.807 3 3034010 [(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2S)-2-formamido-4-methyl-pentanoate 1.768 0 1633 4-[4-[(2-oxoindolin-3-yl)methyl]phenyl]piperazine-1-carbaldehyde 1.768 1 80654 N-benzylformamide 1.768 1 54575 (2R)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 1.621 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 1.604 1 447994 5-[2-fluoro-5-[(E)-3-(3-hydroxy-2-methoxycarbonyl-phenoxy)prop-1-enyl]phenyl]isoxazole-3-carboxylic acid 1.554 6 115100 N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-7-yl]-4-(4-phenylbutoxy)benzamide 1.494 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 1.494 2 5379 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 1.494 1 4583 oxacin 1.494 1 4633 2-diethylaminoethyl 4-amino-3-butoxy-benzoate 1.494 1 149096 OFLOXACIN 1.443 1 4935 2-diethylaminoethyl 3-amino-4-propoxy-benzoate 1.443 2 2179 N-[4-(acridin-9-ylamino)-3-methoxy-phenyl]methanesulfonamide 1.443 2 2170 8-chloro-6-piperazin-1-yl-benzo[b][1,5]benzoxazepine 1.443 2 3964 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,5]benzoxazepine 1.443 1 4849 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid 1.443 1 4495 N-(4-nitro-2-phenoxy-phenyl)methanesulfonamide 1.443 1 2733 5-chloro-3H-1,3-benzoxazol-2-one 1.443 5 2471 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid 1.068 1 447450 3-[[4-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]cyclohexyl]carbamoyl]pyrazine-2-carboxylic acid 1.029 1 9543479 (4S,5S,8S,11S,12R,15S,18R,21S)-15-isobutyl-5-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-heptyl]-4,8,11,18,21,22-hexamethyl-3,7,10,14,17,20,23-heptaoxo-2,6,9,13,16,19,22-heptazacyclopentacosene-1,12-dicarboxylic acid 1.029 1 5735 [6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 1.029 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 1.029 1 969472 [(7S)-6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 1.017 1 447199 (2S,3R,4S,5R)-2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 1.017 1 448650 4-oxo-1,2,5-oxadiazole-3-carboxylic acid 1.017 2 119055 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro-1H-pteridin-4-one 1.017 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 1.017 1 40926 (8R)-3-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol 1.017 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 0.978 1 36339 ethyl 3-(1-phenylethyl)imidazole-4-carboxylate 0.978 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 0.978 1 5287536 (5R)-5-(4-methoxy-3-propoxy-phenyl)-5-methyl-oxazol-2-one 0.978 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 0.978 1 3373 ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate 0.978 2 2564 2-[(4-chlorophenyl)-(2-pyridyl)methoxy]-N,N-dimethyl-ethanamine 0.978 2 2952 1-[[5-(4-nitrophenyl)-2-furyl]methyleneamino]imidazolidine-2,4-dione 0.978 1 3961 [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol 0.978 1 132302 4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethyl-piperazine-1-sulfonamide 0.978 2 3162 N,N-dimethyl-2-[1-phenyl-1-(2-pyridyl)ethoxy]ethanamine 0.978 1 2350 4-[4-[(4-chlorophenyl)-(2-pyridyl)methoxy]-1-piperidyl]butanoic acid 0.978 3 4642 (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenyl-acetate 0.978 3 30668 2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole 0.978 3 3308 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid 0.676 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 0.676 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 0.361 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 0.361 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 0.361 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 # high scoring proteins 11.085 1 MOCOS_HUMAN Molybdenum cofactor sulfurase (MoCo sulfurase) (MOS) (EC 4.4.-.-) (HMCS) 9.922 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)] 9.655 3 DCOR_HUMAN Ornithine decarboxylase (ODC) (EC 4.1.1.17) 9.655 2 ADC_HUMAN Arginine decarboxylase (ARGDC) (ADC) (EC 4.1.1.19) (Ornithine decarboxylase-like protein) (ODC-paralogue) (ODC-p) 7.471 2 THNSL_HUMAN nil 6.786 3 PNPO_HUMAN Pyridoxine-5'-phosphate oxidase (EC 1.4.3.5) (Pyridoxamine-phosphate oxidase) 6.689 2 GCSP_HUMAN Glycine dehydrogenase [decarboxylating], mitochondrial (EC 1.4.4.2) (Glycine decarboxylase) (Glycine cleavage system P protein) 6.611 4 ATTY_HUMAN Tyrosine aminotransferase (TAT) (EC 2.6.1.5) (L-tyrosine:2-oxoglutarate aminotransferase) 5.876 6 BCAT1_HUMAN Branched-chain-amino-acid aminotransferase, cytosolic (BCAT(c)) (EC 2.6.1.42) (Protein ECA39) 5.876 8 BCAT2_HUMAN Branched-chain-amino-acid aminotransferase, mitochondrial (BCAT(m)) (EC 2.6.1.42) (Placental protein 18) (PP18) 5.769 2 PDXK_HUMAN Pyridoxal kinase (EC 2.7.1.35) (Pyridoxine kinase) 5.022 6 CBS_HUMAN Cystathionine beta-synthase (EC 4.2.1.22) (Serine sulfhydrase) (Beta-thionase) 4.152 3 NFS1_HUMAN Cysteine desulfurase, mitochondrial (EC 2.8.1.7) 4.152 1 Q9BXA1_HUMAN Hepatic peroxysomal alanine:glyoxylate aminotransferase (Fragment) 4.152 1 Q9UJX1_HUMAN Alanine-glyoxylate aminotransferase homolog 4.152 1 Q59FK2_HUMAN Selenocysteine lyase variant (Fragment) 4.152 1 Q9NZR7_HUMAN nil 4.152 3 SERC_HUMAN Phosphoserine aminotransferase (EC 2.6.1.52) (Phosphohydroxythreonine aminotransferase) (PSAT) 4.152 1 Q5T7G6_HUMAN nil 4.152 2 KYNU_HUMAN Kynureninase (EC 3.7.1.3) (L-kynurenine hydrolase) 4.152 1 Q7L670_HUMAN nil 4.152 6 SPYA_HUMAN Serine--pyruvate aminotransferase (SPT) (EC 2.6.1.51) (Alanine--glyoxylate aminotransferase) (AGT) (EC 2.6.1.44) 4.058 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) 4.058 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) 4.058 2 SRR_HUMAN Serine racemase (EC 5.1.1.18) 3.579 3 Q53ET4_HUMAN Serine hydroxymethyltransferase (EC 2.1.2.1) (Fragment) 3.579 1 Q53ET7_HUMAN Serine hydroxymethyltransferase (EC 2.1.2.1) (Fragment) 3.579 3 Q5HYG8_HUMAN Serine hydroxymethyltransferase (EC 2.1.2.1) 3.579 3 Q8N1A5_HUMAN Serine hydroxymethyltransferase (EC 2.1.2.1) 3.579 4 GLYC_HUMAN Serine hydroxymethyltransferase, cytosolic (SHMT) (EC 2.1.2.1) (Serine methylase) (Glycine hydroxymethyltransferase) 3.579 3 Q5BJF5_HUMAN Serine hydroxymethyltransferase (EC 2.1.2.1) (Fragment) 3.579 2 Q96HY0_HUMAN nil 3.579 3 GLYM_HUMAN Serine hydroxymethyltransferase, mitochondrial (SHMT) (EC 2.1.2.1) (Serine methylase) (Glycine hydroxymethyltransferase) 3.555 1 PYGB_HUMAN Glycogen phosphorylase, brain form (EC 2.4.1.1) 3.555 1 Q5JWL9_HUMAN Phosphorylase (EC 2.4.1.1) (Fragment) 3.555 1 PYGM_HUMAN Glycogen phosphorylase, muscle form (EC 2.4.1.1) (Myophosphorylase) 3.555 11 PYGL_HUMAN Glycogen phosphorylase, liver form (EC 2.4.1.1) 3.555 1 Q59GM9_HUMAN Phosphorylase (EC 2.4.1.1) (Fragment) 3.509 1 Q6IAV9_HUMAN nil 3.509 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) 3.509 2 AT2L2_HUMAN Alanine--glyoxylate aminotransferase 2-like 2 (EC 2.6.1.-) 3.509 1 Q59HE2_HUMAN Ornithine aminotransferase variant (Fragment) 3.509 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) 3.509 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] 3.471 1 Q9UGI5_HUMAN Glutamic acid decarboxylase (EC 4.1.1.15) (Fragment) 3.471 3 DDC_HUMAN Aromatic-L-amino-acid decarboxylase (AADC) (EC 4.1.1.28) (DOPA decarboxylase) (DDC) 3.471 1 Q49AK1_HUMAN GAD1 protein 3.471 2 DCHS_HUMAN Histidine decarboxylase (HDC) (EC 4.1.1.22) 3.471 2 CSAD_HUMAN Cysteine sulfinic acid decarboxylase (EC 4.1.1.29) (Cysteine-sulfinate decarboxylase) (Sulfinoalanine decarboxylase) 3.471 1 Q9Y602_HUMAN Cysteine sulfinic acid decarboxylase-related protein 1 (Cysteine sulfinic acid decarboxylase, isoform CRA_c) 3.471 1 Q5VZ30_HUMAN Glutamate decarboxylase 2 (Pancreatic islets and brain, 65kDa) (Glutamate decarboxylase 2 (Pancreatic islets and brain, 65kDa), isoform CRA_b) 3.471 1 Q96JQ3_HUMAN P-selectin cytoplasmic tail-associated protein (PCAP) 3.471 1 DCE2_HUMAN Glutamate decarboxylase 2 (EC 4.1.1.15) (Glutamate decarboxylase 65 kDa isoform) (65 kDa glutamic acid decarboxylase) (GAD-65) 3.471 1 Q6IBS8_HUMAN DDC protein 3.471 2 DCE1_HUMAN Glutamate decarboxylase 1 (EC 4.1.1.15) (Glutamate decarboxylase 67 kDa isoform) (67 kDa glutamic acid decarboxylase) (GAD-67) 3.471 1 Q5W5T9_HUMAN Putative L-Dopa decarboxylase (Fragment) 3.471 1 Q6ZQY3_HUMAN nil 3.471 1 SGPL1_HUMAN Sphingosine-1-phosphate lyase 1 (SP-lyase 1) (SPL 1) (hSPL) (EC 4.1.2.27) (Sphingosine-1-phosphate aldolase) 3.471 1 Q6P996_HUMAN nil 3.471 1 Q8IVA8_HUMAN Glutamate decarboxylase 1 (Brain, 67kDa) 3.33 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) 3.318 2 Q53FL3_HUMAN nil 3.318 1 Q96QU6_HUMAN nil 3.318 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) 3.318 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) 3.318 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) 3.318 4 AATC_HUMAN Aspartate aminotransferase, cytoplasmic (EC 2.6.1.1) (Transaminase A) (Glutamate oxaloacetate transaminase 1) 3.318 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) 3.318 2 LCB1_HUMAN nil 3.318 1 Q8N6H3_HUMAN Aminolevulinate, delta-, synthase 2 3.318 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) 3.318 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) 3.318 2 KBL_HUMAN 2-amino-3-ketobutyrate coenzyme A ligase, mitochondrial (AKB ligase) (EC 2.3.1.29) (Glycine acetyltransferase) (Aminoacetone synthase) 3.318 2 LCB2_HUMAN nil 3.318 1 CT038_HUMAN nil 3.318 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) 3.318 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) 3.318 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) 3.318 3 Q2TU84_HUMAN Aspartate aminotransferase (EC 2.6.1.1) 3.276 2 CGL_HUMAN Cystathionine gamma-lyase (EC 4.4.1.1) (Gamma-cystathionase) 3.276 2 PROSC_HUMAN Proline synthetase co-transcribed bacterial homolog protein 2.972 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 2.718 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 2.718 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) 2.718 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 2.343 3 COMT_HUMAN Catechol O-methyltransferase (EC 2.1.1.6) 1.779 2 HYES_HUMAN Epoxide hydrolase 2 (EC 3.3.2.10) (Soluble epoxide hydrolase) (SEH) (Epoxide hydratase) (Cytosolic epoxide hydrolase) (CEH) 1.779 3 PLPP_HUMAN Pyridoxal phosphate phosphatase (PLP phosphatase) (EC 3.1.3.74) 1.597 2 IL1B_HUMAN Interleukin-1 beta (IL-1 beta) (Catabolin) 0.827 1 CLCN2_HUMAN Chloride channel protein 2 (ClC-2) 0.827 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 0.827 1 CLCKA_HUMAN Chloride channel protein ClC-Ka (Chloride channel Ka) (ClC-K1) 0.827 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 0.717 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 0.635 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) 0.437 2 SYYC_HUMAN Tyrosyl-tRNA synthetase, cytoplasmic (EC 6.1.1.1) (Tyrosyl--tRNA ligase) (TyrRS) 0.428 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 0.355 3 DHYS_HUMAN Deoxyhypusine synthase (DHS) (EC 2.5.1.46) 0.096 1 AT8A1_HUMAN Probable phospholipid-transporting ATPase IA (EC 3.6.3.1) (Chromaffin granule ATPase II) (ATPase class I type 8A member 1) #### component 12: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.54 21 SUB461 C-C-C#C 0.484 18 SUB429 C(#C)(-H) 0.392 27 SUB428 C(#C)(-C) 0.392 27 SUB418 C#C # positive weight on protein domain 0.627 1 PF02159 Oestrogen receptor 0.464 1 PF02161 Progesterone receptor 0.372 26 PF00105 Zinc finger, C4 type (two domains), 0.367 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.112 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.112 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.102 1 PF02155 Glucocorticoid receptor 0.102 3 PF01593 Flavin containing amine oxidoreductase 0.065 2 PF00191 Annexin 0.06 2 PF00273 Serum albumin family 0.042 1 PF00039 Fibronectin type I domain 0.04 4 PF03098 Animal haem peroxidase 0.04 1 PF02166 Androgen receptor 0.035 1 PF08491 Squalene epoxidase 0.034 8 PF00079 Serpin (serine protease inhibitor), 0.032 1 PF00576 HIUase/Transthyretin family 0.03 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.03 1 PF02180 Bcl-2 homology region 4 0.03 1 PF01735 Lysophospholipase catalytic domain 0.029 2 PF11825 Protein of unknown function (DUF3345), 0.027 1 PF02823 ATP synthase, Delta/Epsilon chain, beta-sandwich domain 0.025 1 PF00146 NADH dehydrogenase 0.024 9 PF00048 Small cytokines (intecrine/chemokine), , interleukin-8 like 0.023 4 PF01030 Receptor L domain 0.023 4 PF00757 Furin-like cysteine rich region 0.021 2 PF07884 Vitamin K epoxide reductase family 0.02 3 PF00167 Fibroblast growth factor 0.018 13 PF03171 2OG-Fe(II), oxygenase superfamily 0.018 14 PF00061 Lipocalin / cytosolic fatty-acid binding protein family 0.015 1 PF08718 Glycolipid transfer protein (GLTP), 0.014 4 PF00690 Cation transporter/ATPase, N-terminus 0.014 4 PF00689 Cation transporting ATPase, C-terminus 0.013 2 PF02214 K+ channel tetramerisation domain 0.013 5 PF00650 CRAL/TRIO domain 0.013 5 PF03765 CRAL/TRIO, N-terminus 0.013 2 PF00405 Transferrin 0.012 1 PF00342 Phosphoglucose isomerase 0.012 1 PF02065 Melibiase 0.012 1 PF00143 Interferon alpha/beta domain 0.012 1 PF07648 Kazal-type serine protease inhibitor domain 0.011 2 PF02887 Pyruvate kinase, alpha/beta domain 0.011 2 PF00224 Pyruvate kinase, barrel domain 0.011 6 PF00168 C2 domain 0.011 2 PF03414 Glycosyltransferase family 6 0.011 2 PF02668 Taurine catabolism dioxygenase TauD, TfdA family 0.011 5 PF00122 E1-E2 ATPase 0.01 2 PF00432 Prenyltransferase and squalene oxidase repeat 0.01 5 PF07654 Immunoglobulin C1-set domain 0.009 3 PF00459 Inositol monophosphatase family 0.009 3 PF08702 Fibrinogen alpha/beta chain family 0.009 3 PF00147 Fibrinogen beta and gamma chains, C-terminal globular domain 0.008 2 PF00487 Fatty acid desaturase 0.008 2 PF03160 Calx-beta domain 0.007 2 PF00930 Dipeptidyl peptidase IV (DPP IV), N-terminal region 0.007 1 PF09164 Vitamin D binding protein, domain III 0.007 1 PF03781 Formylglycine-generating sulfatase enzyme 0.007 1 PF01699 Sodium/calcium exchanger protein 0.007 1 PF12179 I-kappa-kinase-beta NEMO binding domain 0.007 4 PF00549 CoA-ligase 0.007 6 PF00248 Aldo/keto reductase family 0.007 1 PF00293 NUDIX domain 0.007 1 PF12160 Fibrinogen alpha C domain 0.007 1 PF01187 Macrophage migration inhibitory factor (MIF), 0.007 1 PF00884 Sulfatase 0.006 3 PF00939 Sodium:sulfate symporter transmembrane region 0.006 2 PF03137 Organic Anion Transporter Polypeptide (OATP), family 0.006 1 PF00821 Phosphoenolpyruvate carboxykinase 0.006 3 PF08442 ATP-grasp domain 0.006 3 PF00390 Malic enzyme, N-terminal domain 0.006 1 PF00489 Interleukin-6/G-CSF/MGF family 0.006 1 PF08534 Redoxin 0.006 11 PF07690 Major Facilitator Superfamily 0.006 3 PF03949 Malic enzyme, NAD binding domain 0.006 6 PF00702 haloacid dehalogenase-like hydrolase 0.006 4 PF00173 Cytochrome b5-like Heme/Steroid binding domain 0.006 6 PF00041 Fibronectin type III domain 0.005 4 PF00194 Eukaryotic-type carbonic anhydrase 0.005 1 PF00581 Rhodanese-like domain 0.005 2 PF03727 Hexokinase 0.005 1 PF06617 M-phase inducer phosphatase 0.005 2 PF00349 Hexokinase 0.005 9 PF00084 Sushi domain (SCR repeat), 0.004 2 PF00890 FAD binding domain 0.004 2 PF01144 Coenzyme A transferase 0.004 2 PF00019 Transforming growth factor beta like domain 0.004 5 PF00149 Calcineurin-like phosphoesterase 0.004 8 PF07686 Immunoglobulin V-set domain 0.004 2 PF00688 TGF-beta propeptide 0.004 2 PF02525 Flavodoxin-like fold 0.004 27 PF00089 Trypsin 0.004 4 PF00337 Galactoside-binding lectin 0.003 1 PF01532 Glycosyl hydrolase family 47 0.003 2 PF00682 HMGL-like 0.003 1 PF00328 Histidine acid phosphatase 0.003 2 PF03522 K-Cl Co-transporter type 1 (KCC1), 0.003 1 PF03770 Inositol polyphosphate kinase 0.003 2 PF08336 Prolyl 4-Hydroxylase alpha-subunit, N-terminal region 0.003 2 PF01391 Collagen triple helix repeat (20 copies), 0.003 28 PF00106 short chain dehydrogenase 0.003 2 PF01082 Copper type II ascorbate-dependent monooxygenase, N-terminal domain # high scoring drugs 17.94 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 17.94 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 17.94 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 17.94 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 17.94 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 17.94 9 3281 1-chloro-3-ethyl-pent-1-en-4-yn-3-ol 17.94 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 17.94 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 17.94 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 16.697 2 3284 (1-ethynylcyclohexyl) carbamate 16.165 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 16.064 1 176870 N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine 16.034 4 28417 azol 12.997 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 12.997 1 5289504 (1R,3R)-5-[(2E)-2-[(1R,7aR)-1-[(1R)-5-hydroxy-1,5-dimethyl-hex-3-ynyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol 11.121 1 9034 5-allyl-1-methyl-5-(1-methylpent-2-ynyl)hexahydropyrimidine-2,4,6-trione 11.121 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 11.099 1 446165 (2R)-6-methoxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hex-4-ynoic acid 11.091 5 5381 ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyridine-3-carboxylate 11.091 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 11.091 1 5402 N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine 10.922 1 5289289 (3R)-3-(prop-2-ynylamino)indan-5-ol 10.922 1 5289295 (1R)-N-methyl-N-prop-2-ynyl-indan-1-amine 10.922 2 3052776 (1R)-N-prop-2-ynylindan-1-amine 10.922 1 26757 N-methyl-N-[(1R)-1-methyl-2-phenyl-ethyl]prop-2-yn-1-amine 10.922 1 5289310 (1S)-N-prop-2-ynylindan-1-amine 5.987 3 4634 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenyl-acetate 1.324 2 6128 (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 1.324 1 2605 6-(1,1,4,4-tetramethyltetralin-6-carbonyl)naphthalene-2-carboxylic acid 1.324 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 1.324 1 82146 4-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)vinyl]benzoic acid 1.324 5 28486 lithium(1+) 1.324 7 60164 6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylic acid 1.324 1 657096 2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol 1.324 1 11852 2,3,4,5,6-pentabromophenol 1.324 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 1.324 33 176 acetic acid 1.324 2 443958 inonide 1.324 1 45 2-hydroxypropanedioic acid 1.324 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 1.324 6 107758 [(1R,2S,4S,5S)-2,4-dihydroxy-3,5,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate 1.324 1 3311411 phenylmethanesulfinic acid 1.324 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 1.324 19 1071 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol 1.324 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 1.324 11 5793 (3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol 1.324 1 79718 2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol 1.324 2 5936 2-[fluoro(isopropoxy)phosphoryl]oxypropane 1.324 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 1.324 10 5352 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylene]inden-1-yl]acetic acid 1.324 1 12389 tetradecane 1.324 3 9908 2-hydroxy-3-(1-phenylpropyl)chromen-4-one 1.324 8 6437841 (2Z,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid 1.324 1 261000 (8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 1.324 1 439352 (2R,3S)-1,4-bis(sulfanyl)butane-2,3-diol 1.324 14 174 ethylene glycol 1.324 4 3825 2-(3-benzoylphenyl)propanoic acid 1.324 1 49 3-methyl-2-oxo-butanoic acid 1.324 1 13769 (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione 1.324 1 439709 (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)tetrahydrofuran-2,3,4-triol 1.324 6 5280934 (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid 1.324 1 60198 (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione 1.324 1 6398469 trihydroxy(isopropoxy)phosphonium 1.324 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 1.324 1 5289501 4-[(E)-2-(1,1,4,4-tetramethyltetralin-6-yl)prop-1-enyl]benzoic acid 1.324 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 1.324 1 8333 2,2-diphenylacetic acid 1.324 2 6215 andone 1.324 1 15906 2-(2-hydroxyethyldisulfanyl)ethanol 1.324 2 439284 [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl dihydrogen phosphate 1.324 1 757 2-hydroxyacetic acid 1.324 1 5287453 [(E)-4-phenylbut-1-enyl]benzene 1.324 1 867 malonic acid 1.324 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 1.324 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 1.324 3 5359 2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid 1.324 1 447466 (E)-but-2-enal 1.324 1 31401 (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid 1.324 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 1.324 4 753 glycerol 1.324 1 888 magnesium(2+) 1.324 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 1.324 3 243 benzoic acid 1.324 5 445154 5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol 1.324 1 5284537 roterone 1.324 1 191445 (2S,3R,4R)-2,3,4-trihydroxy-5-phosphonooxy-pentanoic acid 1.324 1 447027 (2R,3R,4S,5R,6R)-2-hexoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 1.324 1 529 2-phosphonooxyacetic acid 1.324 4 3278 2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid 1.324 2 3342 2-(3-phenoxyphenyl)propanoic acid 1.324 24 439554 (2R,3S,4R,5S,6S)-6-methyltetrahydropyran-2,3,4,5-tetrol 1.324 1 5803 2-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]acetic acid 1.324 1 11968289 [(2S)-2-[(Z)-dodec-9-enoyl]oxy-3-tetradecanoyloxy-propyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate 1.324 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 1.324 1 10132 2-oxopropanedioic acid 1.324 1 445576 4-[(E)-3-oxo-3-(1,1,4,4-tetramethyltetralin-6-yl)prop-1-enyl]benzoic acid 1.324 1 8064 butane-1,4-diol 1.324 1 39391 2-vinylbenzaldehyde 1.324 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 1.324 1 445575 6-[(S)-hydroxy-(1,1,4,4-tetramethyltetralin-6-yl)methyl]naphthalene-2-carboxylic acid # high scoring proteins 29.2 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 23.038 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 9.267 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 6.918 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 6.186 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 6.186 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 5.41 6 PXR_HUMAN nil 5.41 6 MCR_HUMAN Mineralocorticoid receptor (MR) (Nuclear receptor subfamily 3 group C member 2) 5.41 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) 5.41 6 RARG1_HUMAN nil 5.41 7 RARB_HUMAN Retinoic acid receptor beta (RAR-beta) (Nuclear receptor subfamily 1 group B member 2) (RAR-epsilon) (HBV-activated protein) 5.41 9 VDR_HUMAN Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily 1 group I member 1) 5.41 6 PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group C member 3) 5.41 7 RARA_HUMAN Retinoic acid receptor alpha (RAR-alpha) (Nuclear receptor subfamily 1 group B member 1) 5.41 1 HNF4G_HUMAN Hepatocyte nuclear factor 4-gamma (HNF-4-gamma) (Nuclear receptor subfamily 2 group A member 2) 5.41 1 THB2_HUMAN nil 5.41 7 PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (PPAR-alpha) (Nuclear receptor subfamily 1 group C member 1) 5.41 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) 5.41 8 THB1_HUMAN nil 5.41 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) 5.41 1 ERR3_HUMAN Estrogen-related receptor gamma (Estrogen receptor-related protein 3) (ERR gamma-2) (Nuclear receptor subfamily 3 group B member 3) 5.41 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) 5.41 8 RXRB_HUMAN Retinoic acid receptor RXR-beta (Retinoid X receptor beta) (Nuclear receptor subfamily 2 group B member 2) 5.41 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) 5.41 10 RARG2_HUMAN nil 5.4 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 2.62 2 DAX1_HUMAN nil 2.169 5 BCL2_HUMAN Apoptosis regulator Bcl-2 2.153 6 AOFA_HUMAN Amine oxidase [flavin-containing] A (EC 1.4.3.4) (Monoamine oxidase type A) (MAO-A) 2.153 1 SMOX_HUMAN Spermine oxidase (EC 1.5.3.16) (Polyamine oxidase 1) (PAO-1) (PAOh1) 2.153 16 AOFB_HUMAN Amine oxidase [flavin-containing] B (EC 1.4.3.4) (Monoamine oxidase type B) (MAO-B) 1.832 2 GLRA2_HUMAN Glycine receptor subunit alpha-2 1.832 10 GBRA2_HUMAN Gamma-aminobutyric acid receptor subunit alpha-2 (GABA(A) receptor subunit alpha-2) 1.832 9 GLRA1_HUMAN Glycine receptor subunit alpha-1 (Glycine receptor 48 kDa subunit) (Glycine receptor strychnine-binding subunit) 1.832 6 ACH10_HUMAN Neuronal acetylcholine receptor subunit alpha-10 (Nicotinic acetylcholine receptor subunit alpha-10) (NACHR alpha-10) 1.832 1 GLRB_HUMAN Glycine receptor subunit beta (Glycine receptor 58 kDa subunit) 1.832 2 ACHA4_HUMAN Neuronal acetylcholine receptor subunit alpha-4 1.832 1 ACHB2_HUMAN Neuronal acetylcholine receptor subunit beta-2 1.832 4 GBRB3_HUMAN Gamma-aminobutyric acid receptor subunit beta-3 (GABA(A) receptor subunit beta-3) 1.832 8 GBRA3_HUMAN Gamma-aminobutyric acid receptor subunit alpha-3 (GABA(A) receptor subunit alpha-3) 1.832 1 GLRA3_HUMAN Glycine receptor subunit alpha-3 1.832 7 GBRA5_HUMAN Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A) receptor subunit alpha-5) 1.832 18 ACHA2_HUMAN Neuronal acetylcholine receptor subunit alpha-2 1.832 4 GBRB1_HUMAN Gamma-aminobutyric acid receptor subunit beta-1 (GABA(A) receptor subunit beta-1) 1.832 2 ACHA7_HUMAN Neuronal acetylcholine receptor subunit alpha-7 1.832 46 GBRA1_HUMAN Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) receptor subunit alpha-1) 1.832 1 ACHA9_HUMAN Neuronal acetylcholine receptor subunit alpha-9 (Nicotinic acetylcholine receptor subunit alpha-9) (NACHR alpha-9) 1.832 1 GBRR1_HUMAN Gamma-aminobutyric acid receptor subunit rho-1 (GABA(A) receptor subunit rho-1) 1.832 7 GBRA4_HUMAN Gamma-aminobutyric acid receptor subunit alpha-4 (GABA(A) receptor subunit alpha-4) 1.832 4 GBRB2_HUMAN Gamma-aminobutyric acid receptor subunit beta-2 (GABA(A) receptor subunit beta-2) 1.832 7 GBRA6_HUMAN Gamma-aminobutyric acid receptor subunit alpha-6 (GABA(A) receptor subunit alpha-6) 1.804 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 1.65 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 1.65 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 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] 1.525 59 ALBU_HUMAN Serum albumin 1.233 3 ERG1_HUMAN Squalene monooxygenase (EC 1.14.99.7) (Squalene epoxidase) (SE) 1.223 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)] 1.129 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 0.951 6 ATPD_HUMAN ATP synthase subunit delta, mitochondrial (F-ATPase delta subunit) 0.894 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] 0.894 1 INSR_HUMAN Insulin receptor (IR) (EC 2.7.10.1) (CD antigen CD220) [Cleaved into: Insulin receptor subunit alpha, Insulin receptor subunit beta] 0.868 7 NU1M_HUMAN NADH-ubiquinone oxidoreductase chain 1 (EC 1.6.5.3) (NADH dehydrogenase subunit 1) 0.809 5 EGFR_HUMAN Epidermal growth factor receptor (EC 2.7.10.1) (Receptor tyrosine-protein kinase erbB-1) (Proto-oncogene c-ErbB-1) 0.809 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) 0.727 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 0.727 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 0.727 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) 0.699 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 0.686 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) 0.686 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 0.686 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) 0.574 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 0.552 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) 0.525 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) 0.525 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) 0.492 5 GLTP_HUMAN Glycolipid transfer protein (GLTP) 0.472 2 VKORL_HUMAN Vitamin K epoxide reductase complex subunit 1-like protein 1 (VKORC1-like protein 1) 0.472 6 VKOR1_HUMAN Vitamin K epoxide reductase complex subunit 1 (EC 1.1.4.1) (Vitamin K1 2,3-epoxide reductase subunit 1) 0.455 1 JAD1D_HUMAN nil 0.405 2 NAC1_HUMAN Sodium/calcium exchanger 1 (Na(+)/Ca(2+)-exchange protein 1) 0.385 3 AGAL_HUMAN Alpha-galactosidase A (EC 3.2.1.22) (Alpha-D-galactoside galactohydrolase) (Alpha-D-galactosidase A) (Melibiase) (Agalsidase) 0.385 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 0.385 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) 0.385 3 IFNB_HUMAN Interferon beta (IFN-beta) (Fibroblast interferon) 0.381 2 A1AT_HUMAN Alpha-1-antitrypsin (Alpha-1 protease inhibitor) (Alpha-1-antiproteinase) (Serpin A1) [Cleaved into: Short peptide from AAT (SPAAT)] 0.381 17 CBG_HUMAN Corticosteroid-binding globulin (CBG) (Transcortin) (Serpin A6) 0.381 1 SPB5_HUMAN Serpin B5 (Peptidase inhibitor 5) (PI-5) (Maspin) 0.381 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)] 0.381 2 HEP2_HUMAN Heparin cofactor 2 (Heparin cofactor II) (HC-II) (Protease inhibitor leuserpin-2) (HLS2) (Serpin D1) 0.381 2 THBG_HUMAN Thyroxine-binding globulin (T4-binding globulin) (Serpin A7) 0.381 4 ANT3_HUMAN Antithrombin-III (ATIII) (Serpin C1) 0.381 5 PAI1_HUMAN Plasminogen activator inhibitor 1 (PAI-1) (PAI) (Endothelial plasminogen activator inhibitor) (Serpin E1) 0.366 5 FGF2_HUMAN Heparin-binding growth factor 2 (HBGF-2) (Basic fibroblast growth factor) (BFGF) 0.366 5 FGF1_HUMAN Heparin-binding growth factor 1 (HBGF-1) (Acidic fibroblast growth factor) (aFGF) (Beta-endothelial cell growth factor) (ECGF-beta) 0.366 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) 0.344 2 TTPA_HUMAN Alpha-tocopherol transfer protein (Alpha-TTP) 0.344 1 S14L3_HUMAN SEC14-like protein 3 (Tocopherol-associated protein 2) 0.344 1 CRAL_HUMAN nil 0.344 2 S14L2_HUMAN SEC14-like protein 2 (Alpha-tocopherol-associated protein) (TAP) (hTAP) (Supernatant protein factor) (SPF) (Squalene transfer protein) #### component 13: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.608 566 SUB193 >= 3 any ring size 6 0.533 434 SUB249 >= 1 any ring size 10 0.364 402 SUB700 O-C-C-C-C-C(C)-C 0.302 747 SUB699 O-C-C-C-C-C-C-C 0.271 1024 SUB13 >= 16 C 0.158 1033 SUB697 C-C-C-C-C-C-C-C 0.097 1191 SUB3 >= 16 H 0.09 930 SUB690 O-C-C-C-C-C-C 0.053 272 SUB799 CC1CC(O)CCC1 0.05 736 SUB698 C-C-C-C-C-C(C)-C 0.044 330 SUB778 CC1CCC(O)CC1 # positive weight on protein domain 0.442 1 PF02159 Oestrogen receptor 0.32 26 PF00105 Zinc finger, C4 type (two domains), 0.317 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.278 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.271 1 PF08070 DTHCT (NUC029), region 0.271 1 PF00204 DNA gyrase B 0.271 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.223 2 PF00191 Annexin 0.204 1 PF02155 Glucocorticoid receptor 0.173 1 PF02161 Progesterone receptor 0.124 1 PF02166 Androgen receptor 0.114 1 PF01735 Lysophospholipase catalytic domain 0.112 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.092 8 PF00079 Serpin (serine protease inhibitor), 0.07 1 PF08035 Opioids neuropeptide 0.07 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.07 1 PF00976 Corticotropin ACTH domain 0.059 1 PF12497 Estrogen receptor beta 0.054 13 PF00005 ABC transporter 0.052 3 PF01401 Angiotensin-converting enzyme 0.049 10 PF00664 ABC transporter transmembrane region 0.046 1 PF09396 Thrombin light chain 0.045 6 PF00168 C2 domain 0.036 12 PF03953 Tubulin C-terminal domain 0.036 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.034 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.034 2 PF00989 PAS fold 0.031 1 PF00097 Zinc finger, C3HC4 type (RING finger), 0.027 1 PF00186 Dihydrofolate reductase 0.026 2 PF07884 Vitamin K epoxide reductase family 0.025 3 PF00027 Cyclic nucleotide-binding domain 0.016 4 PF00042 Globin 0.013 2 PF00305 Lipoxygenase 0.013 2 PF11825 Protein of unknown function (DUF3345), 0.012 6 PF00051 Kringle domain 0.012 1 PF06387 D1 dopamine receptor-interacting protein (calcyon), 0.012 20 PF00067 Cytochrome P450 0.011 2 PF01061 ABC-2 type transporter 0.01 3 PF00643 B-box zinc finger 0.008 4 PF00229 TNF(Tumour Necrosis Factor), family 0.008 1 PF00340 Interleukin-1 / 18 0.008 1 PF02394 Interleukin-1 propeptide 0.007 1 PF07648 Kazal-type serine protease inhibitor domain 0.007 2 PF03137 Organic Anion Transporter Polypeptide (OATP), family 0.007 2 PF04622 ERG2 and Sigma1 receptor like protein 0.006 1 PF00554 Rel homology domain (RHD), 0.005 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.005 4 PF01477 PLAT/LH2 domain 0.005 2 PF00357 Integrin alpha cytoplasmic region 0.005 1 PF06327 Domain of Unknown Function (DUF1053), 0.004 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.004 3 PF08441 Integrin alpha 0.004 5 PF00650 CRAL/TRIO domain 0.004 5 PF03765 CRAL/TRIO, N-terminus 0.003 1 PF02260 FATC domain 0.003 1 PF03062 MBOAT family 0.003 4 PF00254 FKBP-type peptidyl-prolyl cis-trans isomerase 0.003 1 PF02259 FAT domain 0.003 4 PF07885 Ion channel 0.003 1 PF08771 Rapamycin binding domain 0.002 1 PF00212 Atrial natriuretic peptide 0.002 2 PF00341 Platelet-derived growth factor (PDGF), 0.001 1 PF02180 Bcl-2 homology region 4 0.001 1 PF00452 Apoptosis regulator proteins, Bcl-2 family # high scoring drugs 3.78 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 3.78 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 3.78 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 3.78 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 3.78 3 5284603 codone 3.78 1 31401 (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid 3.78 1 5284604 morphone 3.78 2 21233 OCURINE 3.78 1 40839 desine 3.78 1 47319 5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate 3.78 2 15209 randrenolide 3.78 2 6215 andone 3.78 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 3.78 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 3.78 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 3.78 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 3.78 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 3.78 2 5281042 bis[3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-oct-4-enedioate 3.78 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 3.78 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 3.78 1 6323452 hylnaloxonium 3.78 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 3.78 3 5360630 buphine 3.78 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 3.78 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 3.78 1 4680 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline 3.78 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 3.78 8 26721 rphine 3.78 2 36314 litaxel 3.78 2 5359371 allorphan 3.78 2 5359421 ydromorphine 3.78 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 3.78 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 3.78 3 82153 nisolide 3.78 1 444033 lesonide 3.78 1 13769 (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione 3.78 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 3.78 2 441278 tazocine 3.78 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 3.78 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 3.78 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 3.78 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 3.78 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 3.78 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 3.78 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 3.78 1 6102812 2-[5-[3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propoxy]indol-1-yl]acetic acid 3.78 2 9642 ocinonide 3.78 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 3.78 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 3.78 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 3.78 1 60780 orelbine 3.78 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 3.78 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 3.78 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 3.78 2 6000 ocurarine 3.78 4 5284596 oxone 3.78 6 2342 [3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl] acetate 3.78 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 3.78 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 3.78 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 3.78 1 63006 esonide 3.78 1 34040 ergoline 3.78 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 3.78 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 3.78 1 446320 (2R,3S,4R,5R)-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxy-hexanamide 3.78 1 5978 cristine 3.78 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 3.78 6 6005 morphine 3.78 5 60663 [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] 2-methoxyacetate 3.78 3 5284570 romorphone 3.78 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 3.78 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 3.78 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 3.78 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 3.78 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 3.78 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 3.78 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 3.78 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 3.78 3 5361092 orphanol 3.78 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 3.78 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 3.78 4 5591 5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-chroman-2-yl)methoxy]phenyl]methyl]thiazolidine-2,4-dione 3.78 2 148124 etaxel 3.78 1 5359271 ylmorphine 3.78 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 3.78 1 448915 (1R)-2-phenyl-1-[4-[2-(1-piperidyl)ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol 3.78 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 3.78 3 13342 blastine 3.78 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 3.78 1 5359272 orphanol 3.78 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 3.78 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 3.78 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 3.78 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 3.78 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 3.78 1 221493 (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]pentanoic acid 3.78 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 3.78 2 443958 inonide 3.78 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 3.78 1 223368 (9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one # high scoring proteins 32.588 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 21.354 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 12.332 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 11.149 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 9.268 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 7.815 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] 6.822 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 5.823 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) 5.823 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 4.911 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 4.911 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 4.85 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)] 4.573 7 PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (PPAR-alpha) (Nuclear receptor subfamily 1 group C member 1) 4.573 9 VDR_HUMAN Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily 1 group I member 1) 4.573 7 RARA_HUMAN Retinoic acid receptor alpha (RAR-alpha) (Nuclear receptor subfamily 1 group B member 1) 4.573 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) 4.573 10 RARG2_HUMAN nil 4.573 1 THB2_HUMAN nil 4.573 6 PXR_HUMAN nil 4.573 6 RARG1_HUMAN nil 4.573 1 HNF4G_HUMAN Hepatocyte nuclear factor 4-gamma (HNF-4-gamma) (Nuclear receptor subfamily 2 group A member 2) 4.573 8 THB1_HUMAN nil 4.573 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) 4.573 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) 4.573 6 PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group C member 3) 4.573 1 ERR3_HUMAN Estrogen-related receptor gamma (Estrogen receptor-related protein 3) (ERR gamma-2) (Nuclear receptor subfamily 3 group B member 3) 4.573 7 RARB_HUMAN Retinoic acid receptor beta (RAR-beta) (Nuclear receptor subfamily 1 group B member 2) (RAR-epsilon) (HBV-activated protein) 4.573 6 MCR_HUMAN Mineralocorticoid receptor (MR) (Nuclear receptor subfamily 3 group C member 2) 4.573 8 RXRB_HUMAN Retinoic acid receptor RXR-beta (Retinoid X receptor beta) (Nuclear receptor subfamily 2 group B member 2) 4.573 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) 4.573 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) 2.168 2 DAX1_HUMAN nil 1.835 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] 1.727 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 1.727 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 1.727 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) 1.727 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 1.295 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) 1.295 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) 1.213 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) 1.065 1 SPB5_HUMAN Serpin B5 (Peptidase inhibitor 5) (PI-5) (Maspin) 1.065 2 THBG_HUMAN Thyroxine-binding globulin (T4-binding globulin) (Serpin A7) 1.065 2 HEP2_HUMAN Heparin cofactor 2 (Heparin cofactor II) (HC-II) (Protease inhibitor leuserpin-2) (HLS2) (Serpin D1) 1.065 4 ANT3_HUMAN Antithrombin-III (ATIII) (Serpin C1) 1.065 5 PAI1_HUMAN Plasminogen activator inhibitor 1 (PAI-1) (PAI) (Endothelial plasminogen activator inhibitor) (Serpin E1) 1.065 2 A1AT_HUMAN Alpha-1-antitrypsin (Alpha-1 protease inhibitor) (Alpha-1-antiproteinase) (Serpin A1) [Cleaved into: Short peptide from AAT (SPAAT)] 1.065 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)] 1.065 17 CBG_HUMAN Corticosteroid-binding globulin (CBG) (Transcortin) (Serpin A6) 1.057 34 OPRM_HUMAN Mu-type opioid receptor (M-OR-1) (MOR-1) (Mu opioid receptor) (MOP) (hMOP) (Mu opiate receptor) 1.057 1 PE2R4_HUMAN Prostaglandin E2 receptor EP4 subtype (PGE2 receptor EP4 subtype) (PGE receptor EP4 subtype) (Prostanoid EP4 receptor) 1.057 34 ADRB1_HUMAN Beta-1 adrenergic receptor (Beta-1 adrenoreceptor) (Beta-1 adrenoceptor) 1.057 18 OPRK_HUMAN Kappa-type opioid receptor (K-OR-1) (KOR-1) 1.057 3 PF2R_HUMAN Prostaglandin F2-alpha receptor (PGF2-alpha receptor) (PGF receptor) (Prostanoid FP receptor) 1.057 1 FFAR1_HUMAN Free fatty acid receptor 1 (G-protein coupled receptor 40) 1.057 1 FPR1_HUMAN fMet-Leu-Phe receptor (fMLP receptor) (N-formyl peptide receptor) (FPR) (N-formylpeptide chemoattractant receptor) 1.057 1 NPSR1_HUMAN Neuropeptide S receptor (G-protein coupled receptor 154) (G-protein coupled receptor for asthma susceptibility) (G-protein coupled receptor PGR14) 1.057 2 LSHR_HUMAN Lutropin-choriogonadotropic hormone receptor (LH/CG-R) (Luteinizing hormone receptor) (LSH-R) (LHR) 1.057 30 ACM2_HUMAN Muscarinic acetylcholine receptor M2 1.057 1 OPSD_HUMAN Rhodopsin (Opsin-2) 1.057 1 EDNRA_HUMAN Endothelin-1 receptor (Endothelin A receptor) (hET-AR) (ETA-R) (ET-A) 1.057 1 SSR1_HUMAN Somatostatin receptor type 1 (SS-1-R) (SS1-R) (SS1R) (SRIF-2) 1.057 2 MTR1A_HUMAN Melatonin receptor type 1A (Mel1a receptor) (Mel-1A-R) 1.057 1 P2RY2_HUMAN P2Y purinoceptor 2 (P2Y2) (P2U purinoceptor 1) (P2U1) (ATP receptor) (Purinergic receptor) 1.057 17 ADA1D_HUMAN Alpha-1D adrenergic receptor (Alpha-1D adrenoreceptor) (Alpha-1D adrenoceptor) (Alpha-1A adrenergic receptor) (Alpha-adrenergic receptor 1a) 1.057 1 OPRX_HUMAN Nociceptin receptor (Orphanin FQ receptor) (Kappa-type 3 opioid receptor) (KOR-3) 1.057 3 CNR1_HUMAN Cannabinoid receptor 1 (CB1) (CB-R) (CANN6) 1.057 1 PD2R_HUMAN Prostaglandin D2 receptor (PGD2 receptor) (PGD receptor) (Prostanoid DP receptor) 1.057 1 GPR18_HUMAN N-arachidonyl glycine receptor (NAGly receptor) (G-protein coupled receptor 18) 1.057 1 CNR2_HUMAN Cannabinoid receptor 2 (CB-2) (hCB2) (CB2) (CX5) 1.057 1 BKRB2_HUMAN B2 bradykinin receptor (BK-2 receptor) (B2R) 1.057 31 ADA2A_HUMAN Alpha-2A adrenergic receptor (Alpha-2A adrenoreceptor) (Alpha-2A adrenoceptor) (Alpha-2AAR) (Alpha-2 adrenergic receptor subtype C10) 1.057 1 CLTR2_HUMAN Cysteinyl leukotriene receptor 2 (CysLTR2) (G-protein coupled receptor HG57) (HPN321) (G-protein coupled receptor GPCR21) (hGPCR21) 1.057 32 ADA1B_HUMAN Alpha-1B adrenergic receptor (Alpha-1B adrenoreceptor) (Alpha-1B adrenoceptor) 1.057 2 NK2R_HUMAN Substance-K receptor (SKR) (Neurokinin A receptor) (NK-2 receptor) (NK-2R) (Tachykinin receptor 2) 1.057 4 DRD5_HUMAN D(1B) dopamine receptor (D1beta dopamine receptor) (D(5) dopamine receptor) (Dopamine D5 receptor) 1.057 1 FSHR_HUMAN Follicle-stimulating hormone receptor (FSH-R) (Follitropin receptor) 1.057 2 AA3R_HUMAN Adenosine receptor A3 1.057 8 HRH2_HUMAN Histamine H2 receptor (HH2R) (H2R) (Gastric receptor I) 1.057 3 NK1R_HUMAN Substance-P receptor (SPR) (NK-1 receptor) (NK-1R) (Tachykinin receptor 1) 1.057 1 MTR1B_HUMAN Melatonin receptor type 1B (Mel1b receptor) (Mel-1B-R) 1.057 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) 1.057 1 HRH4_HUMAN Histamine H4 receptor (HH4R) (H4R) (G-protein coupled receptor 105) (GPRv53) (SP9144) (AXOR35) (Pfi-013) 1.057 2 G109A_HUMAN G-protein coupled receptor 109A (Niacin receptor 1) (Nicotinic acid receptor) (G-protein coupled receptor HM74A) 1.057 3 V2R_HUMAN Vasopressin V2 receptor (V2R) (AVPR V2) (Renal-type arginine vasopressin receptor) (Antidiuretic hormone receptor) 1.057 4 ADRB3_HUMAN Beta-3 adrenergic receptor (Beta-3 adrenoreceptor) (Beta-3 adrenoceptor) 1.057 9 DRD4_HUMAN D(4) dopamine receptor (Dopamine D4 receptor) (D(2C) dopamine receptor) 1.057 51 DRD2_HUMAN D(2) dopamine receptor (Dopamine D2 receptor) 1.057 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) 1.057 1 EDNRB_HUMAN Endothelin B receptor (ET-BR) (ET-B) (Endothelin receptor non-selective type) 1.057 6 CLTR1_HUMAN Cysteinyl leukotriene receptor 1 (CysLTR1) (Cysteinyl leukotriene D4 receptor) (LTD4 receptor) (G-protein coupled receptor HG55) (HMTMF81) 1.057 12 ACM4_HUMAN Muscarinic acetylcholine receptor M4 1.057 22 ACM3_HUMAN Muscarinic acetylcholine receptor M3 1.057 1 ACTHR_HUMAN Adrenocorticotropic hormone receptor (ACTH receptor) (ACTH-R) (Adrenocorticotropin receptor) (Melanocortin receptor 2) (MC2-R) 1.057 4 P2Y12_HUMAN P2Y purinoceptor 12 (P2Y12) (P2Y12 platelet ADP receptor) (P2Y(ADP)) (ADP-glucose receptor) (ADPG-R) (P2Y(AC)) (P2Y(cyc)) (P2T(AC)) (SP1999) 1.057 1 GASR_HUMAN Gastrin/cholecystokinin type B receptor (CCK-B receptor) (CCK-BR) (Cholecystokinin-2 receptor) (CCK2-R) 1.057 10 ADA2C_HUMAN Alpha-2C adrenergic receptor (Alpha-2C adrenoreceptor) (Alpha-2C adrenoceptor) (Alpha-2CAR) (Alpha-2 adrenergic receptor subtype C4) 1.057 6 GNRHR_HUMAN Gonadotropin-releasing hormone receptor (GnRH receptor) (GnRH-R) 1.057 33 ADRB2_HUMAN Beta-2 adrenergic receptor (Beta-2 adrenoreceptor) (Beta-2 adrenoceptor) 1.057 1 CCKAR_HUMAN Cholecystokinin receptor type A (CCK-A receptor) (CCK-AR) (Cholecystokinin-1 receptor) (CCK1-R) 1.057 1 SUCR1_HUMAN Succinate receptor 1 (G-protein coupled receptor 91) (P2Y purinoceptor 1-like) #### component 14: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.531 80 SUB348 C(~C)(~H)(~O)(~O) 0.528 89 SUB368 C(~H)(~O)(~O) 0.404 127 SUB564 O-C-O-C 0.404 127 SUB662 O-C-O-C-C 0.267 78 SUB611 C-O-C-O-C 0.146 249 SUB702 O-C-C-C-C-C(O)-C 0.115 333 SUB682 O-C-C-C-C-O 0.062 411 SUB640 O-C-C-C-O 0.052 376 SUB691 O-C-C-C-C-C-O 0.024 693 SUB381 C(~O)(~O) 0.019 164 SUB701 O-C-C-C-C-C-O-C 0.009 364 SUB663 O-C-C-O-C 0.005 910 SUB618 C-C-C-O-[#1] 0.004 340 SUB664 O-C-C-O-[#1] # positive weight on protein domain 0.446 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.355 3 PF00128 Alpha amylase, catalytic domain 0.347 2 PF03414 Glycosyltransferase family 6 0.29 1 PF00204 DNA gyrase B 0.29 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.29 1 PF08070 DTHCT (NUC029), region 0.155 8 PF00079 Serpin (serine protease inhibitor), 0.151 6 PF00059 Lectin C-type domain 0.145 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.142 3 PF00167 Fibroblast growth factor 0.135 9 PF00084 Sushi domain (SCR repeat), 0.122 5 PF07654 Immunoglobulin C1-set domain 0.109 1 PF00143 Interferon alpha/beta domain 0.089 3 PF08702 Fibrinogen alpha/beta chain family 0.089 3 PF00147 Fibrinogen beta and gamma chains, C-terminal globular domain 0.079 1 PF02155 Glucocorticoid receptor 0.068 1 PF12160 Fibrinogen alpha C domain 0.065 2 PF00349 Hexokinase 0.065 2 PF03727 Hexokinase 0.063 3 PF01055 Glycosyl hydrolases family 31 0.063 3 PF00088 Trefoil (P-type), domain 0.062 1 PF01735 Lysophospholipase catalytic domain 0.062 1 PF01182 Glucosamine-6-phosphate isomerases/6-phosphogluconolactonase 0.058 1 PF00293 NUDIX domain 0.058 2 PF00930 Dipeptidyl peptidase IV (DPP IV), N-terminal region 0.058 8 PF07686 Immunoglobulin V-set domain 0.056 1 PF02065 Melibiase 0.054 4 PF00337 Galactoside-binding lectin 0.053 1 PF00328 Histidine acid phosphatase 0.05 1 PF02267 ADP-ribosyl cyclase 0.048 4 PF00690 Cation transporter/ATPase, N-terminus 0.048 4 PF00689 Cation transporting ATPase, C-terminus 0.047 10 PF07645 Calcium-binding EGF domain 0.043 2 PF01068 ATP dependent DNA ligase domain 0.043 2 PF04679 ATP dependent DNA ligase C terminal region 0.042 3 PF01370 NAD dependent epimerase/dehydratase family 0.041 27 PF00089 Trypsin 0.038 5 PF00122 E1-E2 ATPase 0.037 6 PF00041 Fibronectin type III domain 0.032 4 PF00431 CUB domain 0.031 1 PF00129 Class I Histocompatibility antigen, domains alpha 1 and 2 0.026 6 PF00702 haloacid dehalogenase-like hydrolase 0.021 2 PF00024 PAN domain 0.02 1 PF01532 Glycosyl hydrolase family 47 0.019 1 PF00385 chromo (CHRromatin Organisation MOdifier), domain 0.019 1 PF00403 Heavy-metal-associated domain 0.019 1 PF00031 Cystatin domain 0.019 1 PF04711 Apolipoprotein A-II (ApoA-II), 0.019 1 PF03662 Glycosyl hydrolase family 79, N-terminal domain 0.017 3 PF00057 Low-density lipoprotein receptor domain class A 0.017 3 PF00058 Low-density lipoprotein receptor repeat class B 0.017 1 PF07648 Kazal-type serine protease inhibitor domain 0.015 1 PF00884 Sulfatase 0.014 2 PF00191 Annexin 0.013 1 PF02055 O-Glycosyl hydrolase family 30 0.013 13 PF03171 2OG-Fe(II), oxygenase superfamily 0.013 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.011 1 PF00200 Disintegrin 0.011 1 PF05089 Alpha-N-acetylglucosaminidase (NAGLU), 0.011 1 PF08516 ADAM cysteine-rich 0.011 1 PF07221 N-acylglucosamine 2-epimerase (GlcNAc 2-epimerase), 0.011 1 PF01869 BadF/BadG/BcrA/BcrD ATPase family 0.011 1 PF01704 UTP--glucose-1-phosphate uridylyltransferase 0.011 1 PF00703 domain 0.011 1 PF01562 Reprolysin family propeptide 0.011 2 PF03137 Organic Anion Transporter Polypeptide (OATP), family 0.011 1 PF02837 Glycosyl hydrolases family 2, sugar binding domain 0.011 1 PF02836 Glycosyl hydrolases family 2, TIM barrel domain 0.011 1 PF01421 Reprolysin (M12B), family zinc metalloprotease 0.011 1 PF09006 Lung surfactant protein D coiled-coil trimerisation 0.011 1 PF00021 u-PAR/Ly-6 domain 0.011 1 PF00090 Thrombospondin type 1 domain 0.011 1 PF05735 Thrombospondin C-terminal region 0.011 1 PF00236 Glycoprotein hormone 0.011 1 PF09014 Beta-2-glycoprotein-1 fifth domain 0.011 1 PF00093 von Willebrand factor type C domain 0.009 3 PF00183 Hsp90 protein 0.008 1 PF03781 Formylglycine-generating sulfatase enzyme 0.008 1 PF00714 Interferon gamma 0.007 1 PF10420 Cytokine interleukin-12p40 C-terminus 0.007 4 PF00254 FKBP-type peptidyl-prolyl cis-trans isomerase 0.004 1 PF08718 Glycolipid transfer protein (GLTP), 0.004 2 PF07884 Vitamin K epoxide reductase family 0.001 2 PF00176 SNF2 family N-terminal domain # high scoring drugs 10.082 1 448294 (2R,3R,5R,6R)-2-hexoxy-6-(hydroxymethyl)tetrahydropyran-3,5-diol 10.082 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 10.082 1 447027 (2R,3R,4S,5R,6R)-2-hexoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 10.082 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 10.082 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 10.082 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 10.082 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 10.082 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 10.082 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 10.082 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 10.082 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 10.082 2 445750 N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3-yl]acetamide 10.082 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 10.082 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 10.082 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 10.082 1 107971 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one 10.082 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 10.082 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 10.082 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 10.082 1 448173 (2R,3R,4S,5S,6R)-2-heptoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 10.082 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 10.082 2 5326972 methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxynonanoate 10.082 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 10.082 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 10.082 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 10.082 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 10.082 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 10.082 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 10.082 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 10.082 3 62852 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octoxy-tetrahydropyran-3,4,5-triol 10.082 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 10.082 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 10.082 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 10.082 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 10.082 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 10.082 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 10.082 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 10.082 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 10.082 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 10.082 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 10.082 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 10.082 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 10.082 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 10.082 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 10.072 1 444033 lesonide 10.072 1 63006 esonide 10.061 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 10.016 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 10.016 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 9.934 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 9.653 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 8.965 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 8.75 1 445463 (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-octoxy-tetrahydropyran-2,4,5-triol 8.683 3 439680 (2R,3S,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol 8.683 3 439213 (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol 8.683 24 439554 (2R,3S,4R,5S,6S)-6-methyltetrahydropyran-2,3,4,5-tetrol 8.683 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 8.683 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 8.683 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 8.683 1 444863 (2S,3S,4R,5S,6S)-6-methyltetrahydropyran-2,3,4,5-tetrol 8.683 1 449462 (2R,3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol 8.683 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 8.683 11 5793 (3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol 8.683 1 439219 [(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate 8.683 3 439174 N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide 8.683 2 5287643 (3R,4S,5S,6R)-5-amino-6-methyl-tetrahydropyran-2,3,4-triol 8.683 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 8.683 2 439284 [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl dihydrogen phosphate 8.683 1 445246 N-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide 8.683 2 444390 (2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid 8.683 3 444389 [(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)tetrahydropyran-3-yl]sulfamic acid 8.683 30 185698 (2S,3S,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol 8.683 1 447182 (2R,3R,4S,5S,6R)-6-methyltetrahydropyran-2,3,4,5-tetrol 8.683 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 8.683 4 82313 N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide 8.254 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 8.254 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 8.254 1 447634 [(2R,3S,4R,5R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate 7.643 2 55891 (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxy-propoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid 7.454 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 7.443 2 43815 (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine 7.144 1 26175 1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-amine 6.381 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 6.37 1 1615 1-(1,3-benzodioxol-5-yl)-N-methyl-propan-2-amine 6.37 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 5.207 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 5.025 1 5288453 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 4.992 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 4.992 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 4.981 2 6215 andone 4.981 2 15209 randrenolide 4.981 3 82153 nisolide 4.981 1 5311066 dnacinolone 4.981 2 443958 inonide 4.981 2 9642 ocinonide 4.971 5 5284627 iramate 4.971 1 445393 1eou 4.958 2 5381226 ampicin 4.958 2 6323490 ABUTIN 4.887 1 5287509 2-[3,5-dibromo-4-[4-hydroxy-3-[hydroxy-(phenethylamino)methyl]phenoxy]phenyl]ethane-1,1-diol # high scoring proteins 35.427 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 19.635 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 19.635 5 AMYS_HUMAN nil 9.186 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] 9.186 1 Q9NY01_HUMAN nil 7.667 1 SLC31_HUMAN Neutral and basic amino acid transport protein rBAT (NBAT) (B(0,+)-type amino acid transport protein) (D2h) 6.346 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 4.011 3 IFNB_HUMAN Interferon beta (IFN-beta) (Fibroblast interferon) 3.943 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) 3.943 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) 3.773 1 FIBG_HUMAN Fibrinogen gamma chain 3.773 1 FIBB_HUMAN Fibrinogen beta chain [Cleaved into: Fibrinopeptide B] 3.388 1 HXK4_HUMAN Glucokinase (EC 2.7.1.2) (Hexokinase type IV) (HK IV) (Hexokinase-4) (HK4) (Hexokinase-D) 3.388 4 HXK1_HUMAN Hexokinase-1 (EC 2.7.1.1) (Hexokinase type I) (HK I) (Brain form hexokinase) 3.141 2 ZA2G_HUMAN Zinc-alpha-2-glycoprotein (Zn-alpha-2-glycoprotein) (Zn-alpha-2-GP) 3.076 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] 3.076 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] 2.999 5 FGF2_HUMAN Heparin-binding growth factor 2 (HBGF-2) (Basic fibroblast growth factor) (BFGF) 2.999 5 FGF1_HUMAN Heparin-binding growth factor 1 (HBGF-1) (Acidic fibroblast growth factor) (aFGF) (Beta-endothelial cell growth factor) (ECGF-beta) 2.999 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) 2.793 1 CD248_HUMAN Endosialin (Tumor endothelial marker 1) (CD antigen CD248) 2.736 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 2.736 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) 2.736 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 2.736 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 2.684 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 2.647 1 SFTPD_HUMAN Pulmonary surfactant-associated protein D (SP-D) (PSP-D) (Lung surfactant protein D) (Collectin-7) 2.635 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] 2.635 1 SUIS_HUMAN Sucrase-isomaltase, intestinal [Cleaved into: Sucrase (EC 3.2.1.48), Isomaltase (EC 3.2.1.10)] 2.635 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)] 2.538 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) 2.538 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 2.538 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 2.344 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 2.241 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)] 2.224 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) 2.224 3 GNPI_HUMAN nil 2.224 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) 2.168 1 DNL1_HUMAN nil 2.168 1 DNL3_HUMAN nil 2.065 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) 2.021 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) 2.007 3 AGAL_HUMAN Alpha-galactosidase A (EC 3.2.1.22) (Alpha-D-galactoside galactohydrolase) (Alpha-D-galactosidase A) (Melibiase) (Agalsidase) 1.967 1 SPB5_HUMAN Serpin B5 (Peptidase inhibitor 5) (PI-5) (Maspin) 1.967 2 A1AT_HUMAN Alpha-1-antitrypsin (Alpha-1 protease inhibitor) (Alpha-1-antiproteinase) (Serpin A1) [Cleaved into: Short peptide from AAT (SPAAT)] 1.967 5 PAI1_HUMAN Plasminogen activator inhibitor 1 (PAI-1) (PAI) (Endothelial plasminogen activator inhibitor) (Serpin E1) 1.967 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)] 1.967 4 ANT3_HUMAN Antithrombin-III (ATIII) (Serpin C1) 1.967 17 CBG_HUMAN Corticosteroid-binding globulin (CBG) (Transcortin) (Serpin A6) 1.967 2 THBG_HUMAN Thyroxine-binding globulin (T4-binding globulin) (Serpin A7) 1.967 2 HEP2_HUMAN Heparin cofactor 2 (Heparin cofactor II) (HC-II) (Protease inhibitor leuserpin-2) (HLS2) (Serpin D1) 1.95 1 LAC_HUMAN Ig lambda chain C regions 1.95 1 IGHE_HUMAN Ig epsilon chain C region 1.95 5 IGHG1_HUMAN Ig gamma-1 chain C region 1.95 1 O00157_HUMAN nil 1.903 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] 1.9 4 PPAP_HUMAN Prostatic acid phosphatase (EC 3.1.3.2) 1.783 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) 1.717 1 TSP1_HUMAN Thrombospondin-1 1.598 2 DAF_HUMAN Complement decay-accelerating factor (CD antigen CD55) 1.598 1 MCP_HUMAN Membrane cofactor protein (Trophoblast leukocyte common antigen) (TLX) (CD antigen CD46) 1.598 2 GABR1_HUMAN Gamma-aminobutyric acid type B receptor subunit 1 (GABA-B receptor 1) (GABA-B-R1) (GABA-BR1) (GABABR1) (Gb1) 1.571 1 ADA33_HUMAN Disintegrin and metalloproteinase domain-containing protein 33 (ADAM 33) (EC 3.4.24.-) 1.431 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)] 1.431 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) 1.192 1 LRP2_HUMAN Low-density lipoprotein receptor-related protein 2 (LRP-2) (Megalin) (Glycoprotein 330) (gp330) 1.192 3 LDLR_HUMAN Low-density lipoprotein receptor (LDL receptor) 1.158 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) 1.148 1 BGLR_HUMAN Beta-glucuronidase (EC 3.2.1.31) (Beta-G1) 1.052 2 CUBN_HUMAN Cubilin (Intrinsic factor-cobalamin receptor) (Intrinsic factor-vitamin B12 receptor) (460 kDa receptor) (Intestinal intrinsic factor receptor) 0.911 3 LPPL_HUMAN Eosinophil lysophospholipase (EC 3.1.1.5) (Charcot-Leyden crystal protein) (Lysolecithin acylhydrolase) (CLC) (Galectin-10) (Gal-10) 0.911 2 LEG7_HUMAN Galectin-7 (Gal-7) (HKL-14) (PI7) (p53-induced gene 1 protein) 0.911 1 LEG2_HUMAN Galectin-2 (Gal-2) (Beta-galactoside-binding lectin L-14-II) (Lactose-binding lectin 2) (S-Lac lectin 2) (HL14) 0.911 1 LEG3_HUMAN Galectin-3 (Gal-3) (Galactose-specific lectin 3) (Mac-2 antigen) (IgE-binding protein) (35 kDa lectin) (Carbohydrate-binding protein 35) (CBP 35) (Laminin-binding protein) (Lectin L-29) (L-31) (Galactoside-binding protein) (GALBP) 0.822 1 EGF_HUMAN Pro-epidermal growth factor (EGF) [Cleaved into: Epidermal growth factor (Urogastrone)] 0.813 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) 0.793 1 FCL_HUMAN GDP-L-fucose synthase (EC 1.1.1.271) (Protein FX) (Red cell NADP(H)-binding protein) (GDP-4-keto-6-deoxy-D-mannose-3,5-epimerase-4-reductase) (Short-chain dehydrogenase/reductase family 4E member 1) 0.793 6 GALE_HUMAN UDP-glucose 4-epimerase (EC 5.1.3.2) (UDP-galactose 4-epimerase) (Galactowaldenase) 0.793 1 GMDS_HUMAN GDP-mannose 4,6 dehydratase (EC 4.2.1.47) (GDP-D-mannose dehydratase) (GMD) 0.75 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 0.75 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] 0.66 1 LV206_HUMAN Ig lambda chain V-II region MGC 0.66 1 KV402_HUMAN Ig kappa chain V-IV region Len 0.66 2 TREM1_HUMAN Triggering receptor expressed on myeloid cells 1 (TREM-1) (Triggering receptor expressed on monocytes 1) 0.66 2 CTLA4_HUMAN Cytotoxic T-lymphocyte protein 4 (Cytotoxic T-lymphocyte-associated antigen 4) (CTLA-4) (CD antigen CD152) 0.66 1 KV3G_HUMAN nil 0.66 1 CD2_HUMAN T-cell surface antigen CD2 (T-cell surface antigen T11/Leu-5) (LFA-2) (LFA-3 receptor) (Erythrocyte receptor) (Rosette receptor) (CD antigen CD2) 0.66 2 VGFR2_HUMAN Vascular endothelial growth factor receptor 2 (VEGFR-2) (EC 2.7.10.1) (Kinase insert domain receptor) (Protein-tyrosine kinase receptor flk-1) (Fetal liver kinase 1) (FLK-1) (CD antigen CD309) 0.66 3 SIGL7_HUMAN Sialic acid-binding Ig-like lectin 7 (Siglec-7) (QA79 membrane protein) (Adhesion inhibitory receptor molecule 1) (AIRM-1) (p75) (D-siglec) (CDw328) (CD antigen CD328) 0.651 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) 0.635 1 PROS_HUMAN Vitamin K-dependent protein S 0.617 1 CHD1_HUMAN Chromodomain-helicase-DNA-binding protein 1 (CHD-1) (EC 3.6.1.-) (ATP-dependent helicase CHD1) 0.601 1 ATOX1_HUMAN Copper transport protein ATOX1 (Metal transport protein ATX1) 0.601 1 HPSE_HUMAN Heparanase (EC 3.2.-.-) (Heparanase-1) (Hpa1) (Endo-glucoronidase) [Cleaved into: Heparanase 8 kDa subunit, Heparanase 50 kDa subunit] 0.601 1 KNG1_HUMAN Kininogen-1 (High molecular weight kininogen) (HMWK) (Williams-Fitzgerald-Flaujeac factor) (Fitzgerald factor) (Alpha-2-thiol proteinase inhibitor) [Cleaved into: Kininogen-1 heavy chain, T-kinin (Ile-Ser-Bradykinin), Bradykinin (Kallidin I), Lysyl-bradykinin (Kallidin II), Kininogen-1 light chain, Low molecular weight growth-promoting factor] 0.601 1 APOA2_HUMAN Apolipoprotein A-II (Apo-AII) (ApoA-II) (Apolipoprotein A2) [Cleaved into: Apolipoprotein A-II(1-76)] 0.516 1 AT8A1_HUMAN Probable phospholipid-transporting ATPase IA (EC 3.6.3.1) (Chromaffin granule ATPase II) (ATPase class I type 8A member 1) 0.458 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] 0.458 1 INSR_HUMAN Insulin receptor (IR) (EC 2.7.10.1) (CD antigen CD220) [Cleaved into: Insulin receptor subunit alpha, Insulin receptor subunit beta] 0.455 2 IL3RB_HUMAN Cytokine receptor common subunit beta (GM-CSF/IL-3/IL-5 receptor common beta subunit) (CDw131) (CD antigen CD131) #### component 15: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.637 1275 SUB180 >= 1 saturated or aromatic carbon-only ring size 6 0.402 1361 SUB679 C-C-C=C-C 0.402 1361 SUB661 C-C=C-C-C 0.378 1376 SUB525 C-C=C-C 0.195 1372 SUB641 C=C-C-C-C 0.177 1387 SUB491 C-C-C=C 0.177 1387 SUB557 C=C-C-C 0.161 1375 SUB435 C(-C)(-H)(=C) 0.041 1488 SUB680 C-C-C-C-C-C # positive weight on protein domain 0.612 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.281 1 PF02159 Oestrogen receptor 0.261 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.259 26 PF00105 Zinc finger, C4 type (two domains), 0.258 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.248 4 PF03098 Animal haem peroxidase 0.174 9 PF00209 Sodium:neurotransmitter symporter family 0.12 8 PF06512 Sodium ion transport-associated 0.119 1 PF00204 DNA gyrase B 0.119 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.119 1 PF08070 DTHCT (NUC029), region 0.094 29 PF00520 Ion transport protein 0.073 1 PF03073 TspO/MBR family 0.072 2 PF00191 Annexin 0.069 1 PF02161 Progesterone receptor 0.059 4 PF00194 Eukaryotic-type carbonic anhydrase 0.056 2 PF00989 PAS fold 0.054 1 PF09396 Thrombin light chain 0.053 1 PF02155 Glucocorticoid receptor 0.045 20 PF00067 Cytochrome P450 0.045 3 PF00027 Cyclic nucleotide-binding domain 0.033 3 PF01593 Flavin containing amine oxidoreductase 0.024 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.02 1 PF00186 Dihydrofolate reductase 0.019 1 PF01735 Lysophospholipase catalytic domain 0.017 7 PF01007 Inward rectifier potassium channel 0.017 1 PF12497 Estrogen receptor beta 0.016 2 PF00305 Lipoxygenase 0.013 13 PF00005 ABC transporter 0.012 3 PF08403 Amino acid permease N-terminal 0.01 3 PF00102 Protein-tyrosine phosphatase 0.009 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.008 1 PF00576 HIUase/Transthyretin family 0.006 2 PF00273 Serum albumin family 0.005 10 PF00664 ABC transporter transmembrane region 0.002 12 PF03953 Tubulin C-terminal domain 0.002 2 PF07884 Vitamin K epoxide reductase family 0.002 12 PF00091 Tubulin/FtsZ family, GTPase domain # high scoring drugs 1.584 1 3132 2-[(2-benzyl-3-sulfanyl-propanoyl)amino]acetic acid 1.584 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 1.584 3 5280793 (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol 1.584 1 448011 2-[4-[(3-benzyl-4-hydroxy-phenyl)methyl]-3,5-dimethyl-phenoxy]acetic acid 1.584 1 448014 1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea 1.584 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 1.584 1 2144 N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-sulfamoyl-benzamide 1.584 2 54892 (3S)-2-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 1.584 3 3827 otifen 1.584 1 5289110 N4,N6-bis[(4-fluoro-3-methyl-phenyl)methyl]pyrimidine-4,6-dicarboxamide 1.584 1 2905 2-dimethylaminoethyl 2-(1-hydroxycyclopentyl)-2-phenyl-acetate 1.584 2 72281 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one 1.584 1 449096 4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid 1.584 2 16682734 3,5-dioxa-4l^{2}-bismabicyclo[4.4.0]deca-1(10),6,8-trien-2-one hydrate 1.584 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 1.584 1 2145 3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione 1.584 1 176870 N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine 1.584 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 1.584 2 4020 5-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-ol 1.584 2 64692 (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-3-hydroxy-2-phenyl-propanoate 1.584 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 1.584 1 4369524 5-(4,4-dimethyl-2-thioxo-1H-3,1-benzoxazin-6-yl)-1-methyl-pyrrole-2-carbonitrile 1.584 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 1.584 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 1.584 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 1.584 1 3202 ethyl-(3-hydroxyphenyl)-dimethyl-ammonium 1.584 1 657095 3-(4-amino-1-tert-butyl-pyrazolo[3,4-d]pyrimidin-3-yl)phenol 1.584 2 446541 (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid 1.584 2 3826 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid 1.584 1 123631 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine 1.584 4 3825 2-(3-benzoylphenyl)propanoic acid 1.584 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 1.584 1 4290 N-[(2-fluorophenyl)methyl]-4-sulfamoyl-benzamide 1.584 1 447392 2-[[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-1-naphthyl]-oxalo-amino]benzoic acid 1.584 1 448288 (2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(p-tolyl)butanehydrazide 1.584 1 6442177 rolimus 1.584 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 1.584 10 72287 (2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethyl-propan-1-amine 1.584 1 9651 anthamine 1.584 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 1.584 2 656932 [(1R)-2-[3-[methyl-[1-(naphthalene-2-carbonyl)-4-piperidyl]carbamoyl]-2-naphthyl]-1-(1-naphthyl)-2-oxo-ethyl]phosphonic acid 1.584 1 3311411 phenylmethanesulfinic acid 1.584 1 2484 1-(4-tert-butylphenyl)-N-methyl-N-(1-naphthylmethyl)methanamine 1.584 1 2216 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine 1.584 3 4642 (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenyl-acetate 1.584 2 30819 (2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid 1.584 1 7099 acridine-3,6-diamine 1.584 1 5287864 N-[(1S)-1-[[(E,1S)-3-(benzenesulfonyl)-1-phenethyl-allyl]carbamoyl]-3-methyl-butyl]morpholine-4-carboxamide 1.584 2 3759 N'-benzyl-5-methyl-isoxazole-3-carbohydrazide 1.584 4 3475 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(p-tolylsulfonyl)urea 1.584 3 37464 (2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol 1.584 1 5288238 3-(4-fluorophenyl)-1-hydroxy-2-(4-pyridyl)pyrrolo[3,2-b]pyridine 1.584 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 1.584 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 1.584 2 3821 2-(2-chlorophenyl)-2-(methylamino)cyclohexanone 1.584 4 6167 N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide 1.584 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 1.584 1 5287799 N-[(1S)-1-[[(1R)-2-benzyloxy-1-cyano-ethyl]carbamoyl]-3-methyl-butyl]morpholine-4-carboxamide 1.584 1 193512 (2-amino-5-sulfamoyl-phenyl)mercury 1.584 1 2218 N',N'-diethyl-N-indan-2-yl-N-phenyl-propane-1,3-diamine 1.584 1 16133850 IPARATIDE 1.584 1 60815 methyl 1-(3-methoxy-3-oxo-propyl)-4-(N-propanoylanilino)piperidine-4-carboxylate 1.584 2 3476 4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide 1.584 1 441281 2-benzhydryloxyethyl(dimethyl)ammonium; 8-chloro-1,3-dimethyl-2-oxo-purin-6-olate 1.584 1 444732 (2E,4E,6R)-7-(4-dimethylaminophenyl)-4,6-dimethyl-7-oxo-hepta-2,4-dienehydroxamic acid 1.584 1 5289389 benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonyl-piperazine-1-carboxylate 1.584 1 1400 1-tert-butyl-3-(p-tolyl)pyrazolo[3,4-d]pyrimidin-4-amine 1.584 2 62296 N-[3-methyl-1-[2-(2-thienyl)ethyl]-4-piperidyl]-N-phenyl-propanamide 1.584 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 1.584 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 1.584 2 443958 inonide 1.584 1 3478 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide 1.584 1 1615 1-(1,3-benzodioxol-5-yl)-N-methyl-propan-2-amine 1.584 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 1.584 1 17134 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide 1.584 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 1.584 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 1.584 1 447815 5-methyl-6-[(3,4,5-trimethoxy-N-methyl-anilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 1.584 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 1.584 1 3543 N2-(4-aminocyclohexyl)-N6-benzyl-9-cyclopentyl-purine-2,6-diamine 1.584 1 5280452 (3E)-3-[hydroxy-(2-pyridylamino)methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 1.584 1 2554 benzo[b][1]benzazepine-11-carboxamide 1.584 1 447873 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 1.584 1 5359271 ylmorphine 1.584 2 2764 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 1.584 1 6236 sodium [(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-methyl-amino]methanesulfonate 1.584 1 115355 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione 1.584 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 1.584 5 8223 otamin 1.584 1 5359272 orphanol 1.584 1 441350 (2S)-2-amino-3-(4-hydroxyphenyl)-2-methyl-propanoic acid 1.584 1 4369171 2-(3-methoxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 1.584 1 124087 loratadine 1.584 5 5311 8-(hydroxyamino)-8-oxo-N-phenyl-octanamide 1.584 1 4369172 2-(3-hydroxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 1.584 3 2761 1-benzhydryl-4-cinnamyl-piperazine 1.584 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 1.584 1 39391 2-vinylbenzaldehyde 1.584 1 8226 hylergonovine 1.584 1 37393 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol # high scoring proteins 14.305 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 13.713 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 11.906 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 6.264 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 5.637 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 4.503 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 4.503 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) 4.503 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 4.503 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) 4.297 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 3.643 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 3.643 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 3.643 1 ERR3_HUMAN Estrogen-related receptor gamma (Estrogen receptor-related protein 3) (ERR gamma-2) (Nuclear receptor subfamily 3 group B member 3) 3.643 6 PXR_HUMAN nil 3.643 8 RXRB_HUMAN Retinoic acid receptor RXR-beta (Retinoid X receptor beta) (Nuclear receptor subfamily 2 group B member 2) 3.643 6 MCR_HUMAN Mineralocorticoid receptor (MR) (Nuclear receptor subfamily 3 group C member 2) 3.643 7 PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (PPAR-alpha) (Nuclear receptor subfamily 1 group C member 1) 3.643 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) 3.643 9 VDR_HUMAN Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily 1 group I member 1) 3.643 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) 3.643 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) 3.643 6 RARG1_HUMAN nil 3.643 1 THB2_HUMAN nil 3.643 6 PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group C member 3) 3.643 8 THB1_HUMAN nil 3.643 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) 3.643 7 RARB_HUMAN Retinoic acid receptor beta (RAR-beta) (Nuclear receptor subfamily 1 group B member 2) (RAR-epsilon) (HBV-activated protein) 3.643 1 HNF4G_HUMAN Hepatocyte nuclear factor 4-gamma (HNF-4-gamma) (Nuclear receptor subfamily 2 group A member 2) 3.643 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 3.643 7 RARA_HUMAN Retinoic acid receptor alpha (RAR-alpha) (Nuclear receptor subfamily 1 group B member 1) 3.643 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) 3.643 10 RARG2_HUMAN nil 2.97 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) 2.97 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) 2.551 19 BZRP_HUMAN nil 2.496 2 NK2R_HUMAN Substance-K receptor (SKR) (Neurokinin A receptor) (NK-2 receptor) (NK-2R) (Tachykinin receptor 2) 2.496 1 TA2R_HUMAN Thromboxane A2 receptor (TXA2-R) (Prostanoid TP receptor) 2.496 3 V1BR_HUMAN Vasopressin V1b receptor (V1bR) (Vasopressin V3 receptor) (AVPR V3) (AVPR V1b) (Antidiuretic hormone receptor 1b) 2.496 1 NTR2_HUMAN Neurotensin receptor type 2 (NT-R-2) (NTR2) (Levocabastine-sensitive neurotensin receptor) 2.496 1 TAAR1_HUMAN Trace amine-associated receptor 1 (Trace amine receptor 1) (TaR-1) 2.496 12 ACM4_HUMAN Muscarinic acetylcholine receptor M4 2.496 1 EDNRB_HUMAN Endothelin B receptor (ET-BR) (ET-B) (Endothelin receptor non-selective type) 2.496 1 HRH3_HUMAN Histamine H3 receptor (HH3R) (H3R) (G-protein coupled receptor 97) 2.496 2 PE2R3_HUMAN Prostaglandin E2 receptor EP3 subtype (PGE2 receptor EP3 subtype) (PGE receptor EP3 subtype) (Prostanoid EP3 receptor) (PGE2-R) 2.496 11 ADA2B_HUMAN Alpha-2B adrenergic receptor (Alpha-2B adrenoreceptor) (Alpha-2B adrenoceptor) (Alpha-2BAR) (Alpha-2 adrenergic receptor subtype C2) 2.496 3 PE2R2_HUMAN Prostaglandin E2 receptor EP2 subtype (PGE2 receptor EP2 subtype) (PGE receptor EP2 subtype) (Prostanoid EP2 receptor) 2.496 1 GPR18_HUMAN N-arachidonyl glycine receptor (NAGly receptor) (G-protein coupled receptor 18) 2.496 4 P2Y12_HUMAN P2Y purinoceptor 12 (P2Y12) (P2Y12 platelet ADP receptor) (P2Y(ADP)) (ADP-glucose receptor) (ADPG-R) (P2Y(AC)) (P2Y(cyc)) (P2T(AC)) (SP1999) 2.496 3 GNRR2_HUMAN Putative gonadotropin-releasing hormone II receptor (GnRH II receptor) (GnRH-II-R) (Type II GnRH receptor) 2.496 2 AA2AR_HUMAN Adenosine receptor A2a 2.496 1 SUCR1_HUMAN Succinate receptor 1 (G-protein coupled receptor 91) (P2Y purinoceptor 1-like) 2.496 1 CCKAR_HUMAN Cholecystokinin receptor type A (CCK-A receptor) (CCK-AR) (Cholecystokinin-1 receptor) (CCK1-R) 2.496 1 SSR5_HUMAN Somatostatin receptor type 5 (SS-5-R) (SS5-R) (SS5R) 2.496 4 ADRB3_HUMAN Beta-3 adrenergic receptor (Beta-3 adrenoreceptor) (Beta-3 adrenoceptor) 2.496 2 AA3R_HUMAN Adenosine receptor A3 2.496 4 PI2R_HUMAN Prostacyclin receptor (Prostanoid IP receptor) (Prostaglandin I2 receptor) (PGI2 receptor) (PGI receptor) 2.496 22 ACM3_HUMAN Muscarinic acetylcholine receptor M3 2.496 1 PD2R_HUMAN Prostaglandin D2 receptor (PGD2 receptor) (PGD receptor) (Prostanoid DP receptor) 2.496 1 OPSD_HUMAN Rhodopsin (Opsin-2) 2.496 1 EDNRA_HUMAN Endothelin-1 receptor (Endothelin A receptor) (hET-AR) (ETA-R) (ET-A) 2.496 1 HRH4_HUMAN Histamine H4 receptor (HH4R) (H4R) (G-protein coupled receptor 105) (GPRv53) (SP9144) (AXOR35) (Pfi-013) 2.496 30 ACM2_HUMAN Muscarinic acetylcholine receptor M2 2.496 10 ADA2C_HUMAN Alpha-2C adrenergic receptor (Alpha-2C adrenoreceptor) (Alpha-2C adrenoceptor) (Alpha-2CAR) (Alpha-2 adrenergic receptor subtype C4) 2.496 1 PE2R4_HUMAN Prostaglandin E2 receptor EP4 subtype (PGE2 receptor EP4 subtype) (PGE receptor EP4 subtype) (Prostanoid EP4 receptor) 2.496 3 NK1R_HUMAN Substance-P receptor (SPR) (NK-1 receptor) (NK-1R) (Tachykinin receptor 1) 2.496 51 ACM1_HUMAN Muscarinic acetylcholine receptor M1 2.496 18 OPRK_HUMAN Kappa-type opioid receptor (K-OR-1) (KOR-1) 2.496 10 ACM5_HUMAN Muscarinic acetylcholine receptor M5 2.496 3 V2R_HUMAN Vasopressin V2 receptor (V2R) (AVPR V2) (Renal-type arginine vasopressin receptor) (Antidiuretic hormone receptor) 2.496 11 AGTR1_HUMAN Type-1 angiotensin II receptor (Angiotensin II type-1 receptor) (AT1) (AT1AR) (AT1BR) 2.496 3 PF2R_HUMAN Prostaglandin F2-alpha receptor (PGF2-alpha receptor) (PGF receptor) (Prostanoid FP receptor) 2.496 9 DRD3_HUMAN D(3) dopamine receptor (Dopamine D3 receptor) 2.496 34 ADRB1_HUMAN Beta-1 adrenergic receptor (Beta-1 adrenoreceptor) (Beta-1 adrenoceptor) 2.496 1 FPR1_HUMAN fMet-Leu-Phe receptor (fMLP receptor) (N-formyl peptide receptor) (FPR) (N-formylpeptide chemoattractant receptor) 2.496 1 NPSR1_HUMAN Neuropeptide S receptor (G-protein coupled receptor 154) (G-protein coupled receptor for asthma susceptibility) (G-protein coupled receptor PGR14) 2.496 34 OPRM_HUMAN Mu-type opioid receptor (M-OR-1) (MOR-1) (Mu opioid receptor) (MOP) (hMOP) (Mu opiate receptor) 2.496 1 CNR2_HUMAN Cannabinoid receptor 2 (CB-2) (hCB2) (CB2) (CX5) 2.496 63 HRH1_HUMAN Histamine H1 receptor (HH1R) (H1R) 2.496 18 OPRD_HUMAN Delta-type opioid receptor (D-OR-1) (DOR-1) 2.496 2 G109A_HUMAN G-protein coupled receptor 109A (Niacin receptor 1) (Nicotinic acid receptor) (G-protein coupled receptor HM74A) 2.496 28 DRD1_HUMAN D(1A) dopamine receptor (Dopamine D1 receptor) 2.496 31 ADA2A_HUMAN Alpha-2A adrenergic receptor (Alpha-2A adrenoreceptor) (Alpha-2A adrenoceptor) (Alpha-2AAR) (Alpha-2 adrenergic receptor subtype C10) 2.496 5 AA1R_HUMAN Adenosine receptor A1 2.496 32 ADA1B_HUMAN Alpha-1B adrenergic receptor (Alpha-1B adrenoreceptor) (Alpha-1B adrenoceptor) 2.496 1 FSHR_HUMAN Follicle-stimulating hormone receptor (FSH-R) (Follitropin receptor) 2.496 1 FFAR1_HUMAN Free fatty acid receptor 1 (G-protein coupled receptor 40) 2.496 51 DRD2_HUMAN D(2) dopamine receptor (Dopamine D2 receptor) 2.496 52 ADA1A_HUMAN Alpha-1A adrenergic receptor (Alpha-1A adrenoreceptor) (Alpha-1A adrenoceptor) (Alpha-1C adrenergic receptor) (Alpha-adrenergic receptor 1c) 2.496 17 ADA1D_HUMAN Alpha-1D adrenergic receptor (Alpha-1D adrenoreceptor) (Alpha-1D adrenoceptor) (Alpha-1A adrenergic receptor) (Alpha-adrenergic receptor 1a) 2.496 3 CNR1_HUMAN Cannabinoid receptor 1 (CB1) (CB-R) (CANN6) 2.496 8 HRH2_HUMAN Histamine H2 receptor (HH2R) (H2R) (Gastric receptor I) 2.496 1 MTR1B_HUMAN Melatonin receptor type 1B (Mel1b receptor) (Mel-1B-R) 2.496 1 BKRB2_HUMAN B2 bradykinin receptor (BK-2 receptor) (B2R) 2.496 1 SSR1_HUMAN Somatostatin receptor type 1 (SS-1-R) (SS1-R) (SS1R) (SRIF-2) 2.496 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) 2.496 9 DRD4_HUMAN D(4) dopamine receptor (Dopamine D4 receptor) (D(2C) dopamine receptor) 2.496 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) 2.496 6 CLTR1_HUMAN Cysteinyl leukotriene receptor 1 (CysLTR1) (Cysteinyl leukotriene D4 receptor) (LTD4 receptor) (G-protein coupled receptor HG55) (HMTMF81) 2.496 2 MTR1A_HUMAN Melatonin receptor type 1A (Mel1a receptor) (Mel-1A-R) 2.496 1 OPRX_HUMAN Nociceptin receptor (Orphanin FQ receptor) (Kappa-type 3 opioid receptor) (KOR-3) #### component 16: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.548 43 SUB768 Sc1c(N)cccc1 0.536 44 SUB831 SC1C(N)CCCC1 0.357 15 SUB790 SC1CCC(Cl)CC1 0.357 15 SUB727 Sc1ccc(Cl)cc1 0.24 36 SUB751 Nc1cc(Cl)ccc1 0.24 36 SUB814 NC1CC(Cl)CCC1 0.19 66 SUB534 S-C:C-N 0.05 37 SUB726 Sc1ccc(N)cc1 0.05 37 SUB789 SC1CCC(N)CC1 # positive weight on protein domain 0.713 4 PF00194 Eukaryotic-type carbonic anhydrase 0.346 2 PF02254 TrkA-N domain 0.346 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.293 3 PF08403 Amino acid permease N-terminal 0.274 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.123 14 PF00324 Amino acid permease 0.091 4 PF00690 Cation transporter/ATPase, N-terminus 0.091 4 PF00689 Cation transporting ATPase, C-terminus 0.08 5 PF00122 E1-E2 ATPase 0.071 29 PF00520 Ion transport protein 0.07 6 PF00702 haloacid dehalogenase-like hydrolase 0.062 1 PF02038 ATP1G1/PLM/MAT8 family 0.032 1 PF06387 D1 dopamine receptor-interacting protein (calcyon), 0.021 18 PF00043 Glutathione S-transferase, C-terminal domain 0.02 19 PF02798 Glutathione S-transferase, N-terminal domain 0.018 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.015 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.012 2 PF00357 Integrin alpha cytoplasmic region 0.008 3 PF08441 Integrin alpha 0.007 4 PF01030 Receptor L domain 0.007 1 PF01734 Patatin-like phospholipase 0.007 4 PF00757 Furin-like cysteine rich region 0.006 1 PF09396 Thrombin light chain 0.004 3 PF00102 Protein-tyrosine phosphatase 0.003 2 PF00387 Phosphatidylinositol-specific phospholipase C, Y domain 0.003 7 PF01007 Inward rectifier potassium channel 0.003 2 PF01582 TIR domain 0.003 2 PF09279 Phosphoinositide-specific phospholipase C, efhand-like 0.003 2 PF00388 Phosphatidylinositol-specific phospholipase C, X domain 0.002 4 PF00042 Globin 0.001 2 PF00305 Lipoxygenase # high scoring drugs 20.05 5 2343 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 20.05 6 4121 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 20.05 5 2720 6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 20.05 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 20.05 1 4870 6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 20.05 5 3639 6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 20.05 6 5560 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 19.335 2 2726 3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine 19.335 3 4917 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine 19.335 4 4748 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol 8.569 3 97535 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 8.569 6 3647 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 8.569 5 2315 3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 8.569 1 34633 ethyl N-[10-(3-morpholinopropanoyl)phenothiazin-2-yl]carbamate 7.854 7 3019 7-chloro-3-methyl-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide 7.854 3 5452 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine 7.854 1 5574 N,N,2-trimethyl-3-phenothiazin-10-yl-propan-1-amine 7.854 2 5070 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine 7.854 2 2159 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-benzamide 7.854 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 7.854 1 4078 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfinyl-phenothiazine 7.854 12 4926 N,N-dimethyl-3-phenothiazin-10-yl-propan-1-amine 7.854 2 3290 N,N-diethyl-1-phenothiazin-10-yl-propan-2-amine 7.854 1 3295 6-ethoxy-1,3-benzothiazole-2-sulfonamide 7.854 12 4940 1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one 7.854 1 448317 1-[4-[4-[4-(2-ethoxyphenyl)sulfanyl-3-nitro-phenyl]-2-pyridyl]piperazin-1-yl]ethanone 7.854 1 5326847 6-[(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-5-[(E)-styryl]-1H-tetrazol-2-ium-3-yl]phthalazine-1,4-dione 7.854 2 3372 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol 7.854 1 26035 1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]ethanone 7.854 1 39186 [(2S,3S)-5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate 7.854 8 4927 N,N-dimethyl-1-phenothiazin-10-yl-propan-2-amine 7.854 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 7.854 3 18104 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one 7.854 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 7.854 4 5568 N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine 7.854 3 4747 10-[3-(4-hydroxy-1-piperidyl)propyl]phenothiazine-2-carbonitrile 7.854 4 5002 2-[2-(4-benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol 7.854 10 72287 (2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethyl-propan-1-amine 7.854 1 4066 10-(quinuclidin-3-ylmethyl)phenothiazine 7.854 9 5440 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine 7.854 1 14677 10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine 7.854 4 5566 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine 7.854 2 441185 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-3-yl]ethanone 7.642 3 5311507 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol 7.642 1 2727 1-(4-chlorophenyl)sulfonyl-3-propyl-urea 7.642 4 2729 3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine 7.642 1 60937 [(4-chlorophenyl)sulfanyl-phosphono-methyl]phosphonic acid 7.642 1 3038 4,5-dichlorobenzene-1,3-disulfonamide 4.205 3 59868 (6R)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine 3.853 2 4170 7-chloro-2-methyl-3-(o-tolyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide 3.853 5 6307 7-chloro-2-ethyl-4-oxo-2,3-dihydro-1H-quinazoline-6-sulfonamide 3.853 2 3440 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid 3.139 1 2216 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine 3.139 1 2789 8-chloro-5-methyl-1-phenyl-1,5-benzodiazepine-2,4-dione 3.139 4 448991 2-chloro-4-[[2-[[(1R)-1-(hydroxymethyl)-2-methyl-propyl]amino]-9-isopropyl-purin-6-yl]amino]benzoic acid 3.139 1 456214 (2R)-2-[[6-(3-chloroanilino)-9-isopropyl-purin-2-yl]amino]-3-methyl-butan-1-ol 3.139 1 3151 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]-4-piperidyl]-1H-benzimidazol-2-one 3.139 1 5724 2-[3-[(4-bromo-2-fluoro-phenyl)methyl]-7-chloro-2,4-dioxo-quinazolin-1-yl]acetic acid 3.139 1 4369477 2-(3,5-dichloro-4-hydroxyperoxy-anilino)benzoic acid 3.139 1 2165 4-[(7-chloro-4-quinolyl)amino]-2-(diethylaminomethyl)phenol 3.139 6 237 N4-(6-chloro-2-methoxy-acridin-9-yl)-N1,N1-diethyl-pentane-1,4-diamine 3.139 1 2182 6,7-dichloro-5,10-dihydro-3H-imidazo[2,1-b]quinazolin-2-one 3.139 4 8612 2-diethylaminoethyl 4-amino-2-chloro-benzoate 3.139 1 5487 6-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-7-amine 3.139 6 60854 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-indolin-2-one 3.139 2 208908 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine 3.139 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 3.139 6 2818 3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[c][1,5]benzodiazepine 3.139 1 123631 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine 3.139 4 2719 N4-(7-chloro-4-quinolyl)-N1,N1-diethyl-pentane-1,4-diamine 3.139 6 5533 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 3.139 1 60795 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one 3.139 4 4449 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one 3.139 3 2801 3-(9-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine 3.139 1 2733 5-chloro-3H-1,3-benzoxazol-2-one 1.389 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 0.675 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 0.675 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 0.675 1 3033637 (E)-N1-[2-[[2-(dimethylaminomethyl)thiazol-4-yl]methylsulfanyl]ethyl]-N1'-methyl-2-nitro-ethene-1,1-diamine 0.675 1 448014 1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea 0.675 1 6436135 4-[3-[(E)-2-(4-cyclobutylthiazol-2-yl)vinyl]anilino]-2,2-diethyl-4-oxo-butanoic acid 0.675 3 1130 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol 0.675 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 0.675 1 5281106 (3E)-3-[hydroxy-[(5-methylthiazol-2-yl)amino]methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 0.675 1 447959 3-[[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]amino]phenol 0.675 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 0.675 1 447958 4-(2,4-dimethylthiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine 0.675 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 0.675 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 0.675 1 4470566 1ft4 0.675 1 447960 4-[[4-[4-methyl-2-(methylamino)thiazol-5-yl]pyrimidin-2-yl]amino]phenol 0.675 1 447961 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]thiazol-2-amine 0.675 1 447956 4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-amine 0.675 1 9547884 N'-[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]-N-hydroxy-formamidine 0.675 12 2265 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine 0.675 1 3325 3-[(2-guanidinothiazol-4-yl)methylsulfanyl]-N'-sulfamoyl-propanamidine 0.675 1 41781 1-isopropyl-3-[[4-(3-methylanilino)-3-pyridyl]sulfonyl]urea 0.364 1 1387 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide 0.364 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 0.364 1 5288527 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide # high scoring proteins 19.086 1 Q5SQR9_HUMAN nil 19.086 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) 13.519 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 13.519 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 13.519 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) 13.519 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 7.646 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 7.646 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 7.646 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 6.57 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 5.876 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 5.876 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 5.876 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) 2.336 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) 1.332 1 AT8A1_HUMAN Probable phospholipid-transporting ATPase IA (EC 3.6.3.1) (Chromaffin granule ATPase II) (ATPase class I type 8A member 1) 1.231 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) 1.231 3 CTR4_HUMAN Cationic amino acid transporter 4 (CAT-4) (CAT4) (Solute carrier family 7 member 4) 1.231 3 CTR3_HUMAN Cationic amino acid transporter 3 (CAT-3) (Cationic amino acid transporter y+) (Solute carrier family 7 member 3) 1.231 2 CTR2_HUMAN Low affinity cationic amino acid transporter 2 (CAT-2) (CAT2) (Solute carrier family 7 member 2) 1.231 2 S12A5_HUMAN Solute carrier family 12 member 5 (Electroneutral potassium-chloride cotransporter 2) (K-Cl cotransporter 2) (hKCC2) (Neuronal K-Cl cotransporter) 1.231 3 XCT_HUMAN Cystine/glutamate transporter (Amino acid transport system xc-) (xCT) (Solute carrier family 7 member 11) (Calcium channel blocker resistance protein CCBR1) 1.231 3 LAT2_HUMAN Large neutral amino acids transporter small subunit 2 (L-type amino acid transporter 2) (hLAT2) (Solute carrier family 7 member 8) 1.231 1 S12A7_HUMAN Solute carrier family 12 member 7 (Electroneutral potassium-chloride cotransporter 4) (K-Cl cotransporter 4) 1.231 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) 1.196 4 D1IP_HUMAN nil 1.185 4 P2Y12_HUMAN P2Y purinoceptor 12 (P2Y12) (P2Y12 platelet ADP receptor) (P2Y(ADP)) (ADP-glucose receptor) (ADPG-R) (P2Y(AC)) (P2Y(cyc)) (P2T(AC)) (SP1999) 1.185 2 G109A_HUMAN G-protein coupled receptor 109A (Niacin receptor 1) (Nicotinic acid receptor) (G-protein coupled receptor HM74A) 1.185 3 PE2R2_HUMAN Prostaglandin E2 receptor EP2 subtype (PGE2 receptor EP2 subtype) (PGE receptor EP2 subtype) (Prostanoid EP2 receptor) 1.185 1 PE2R4_HUMAN Prostaglandin E2 receptor EP4 subtype (PGE2 receptor EP4 subtype) (PGE receptor EP4 subtype) (Prostanoid EP4 receptor) 1.185 1 GASR_HUMAN Gastrin/cholecystokinin type B receptor (CCK-B receptor) (CCK-BR) (Cholecystokinin-2 receptor) (CCK2-R) 1.185 2 PE2R3_HUMAN Prostaglandin E2 receptor EP3 subtype (PGE2 receptor EP3 subtype) (PGE receptor EP3 subtype) (Prostanoid EP3 receptor) (PGE2-R) 1.185 3 CNR1_HUMAN Cannabinoid receptor 1 (CB1) (CB-R) (CANN6) 1.185 63 HRH1_HUMAN Histamine H1 receptor (HH1R) (H1R) 1.185 10 ADA2C_HUMAN Alpha-2C adrenergic receptor (Alpha-2C adrenoreceptor) (Alpha-2C adrenoceptor) (Alpha-2CAR) (Alpha-2 adrenergic receptor subtype C4) 1.185 52 ADA1A_HUMAN Alpha-1A adrenergic receptor (Alpha-1A adrenoreceptor) (Alpha-1A adrenoceptor) (Alpha-1C adrenergic receptor) (Alpha-adrenergic receptor 1c) 1.185 33 ADRB2_HUMAN Beta-2 adrenergic receptor (Beta-2 adrenoreceptor) (Beta-2 adrenoceptor) 1.185 3 V1BR_HUMAN Vasopressin V1b receptor (V1bR) (Vasopressin V3 receptor) (AVPR V3) (AVPR V1b) (Antidiuretic hormone receptor 1b) 1.185 34 OPRM_HUMAN Mu-type opioid receptor (M-OR-1) (MOR-1) (Mu opioid receptor) (MOP) (hMOP) (Mu opiate receptor) 1.185 1 NPSR1_HUMAN Neuropeptide S receptor (G-protein coupled receptor 154) (G-protein coupled receptor for asthma susceptibility) (G-protein coupled receptor PGR14) 1.185 1 HRH4_HUMAN Histamine H4 receptor (HH4R) (H4R) (G-protein coupled receptor 105) (GPRv53) (SP9144) (AXOR35) (Pfi-013) 1.185 1 SSR1_HUMAN Somatostatin receptor type 1 (SS-1-R) (SS1-R) (SS1R) (SRIF-2) 1.185 10 ACM5_HUMAN Muscarinic acetylcholine receptor M5 1.185 1 ACTHR_HUMAN Adrenocorticotropic hormone receptor (ACTH receptor) (ACTH-R) (Adrenocorticotropin receptor) (Melanocortin receptor 2) (MC2-R) 1.185 2 MTR1A_HUMAN Melatonin receptor type 1A (Mel1a receptor) (Mel-1A-R) 1.185 1 FPR1_HUMAN fMet-Leu-Phe receptor (fMLP receptor) (N-formyl peptide receptor) (FPR) (N-formylpeptide chemoattractant receptor) 1.185 1 CNR2_HUMAN Cannabinoid receptor 2 (CB-2) (hCB2) (CB2) (CX5) 1.185 18 OPRK_HUMAN Kappa-type opioid receptor (K-OR-1) (KOR-1) 1.185 2 AA3R_HUMAN Adenosine receptor A3 1.185 1 OPRX_HUMAN Nociceptin receptor (Orphanin FQ receptor) (Kappa-type 3 opioid receptor) (KOR-3) 1.185 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) 1.185 9 DRD3_HUMAN D(3) dopamine receptor (Dopamine D3 receptor) 1.185 31 ADA2A_HUMAN Alpha-2A adrenergic receptor (Alpha-2A adrenoreceptor) (Alpha-2A adrenoceptor) (Alpha-2AAR) (Alpha-2 adrenergic receptor subtype C10) 1.185 11 AGTR1_HUMAN Type-1 angiotensin II receptor (Angiotensin II type-1 receptor) (AT1) (AT1AR) (AT1BR) 1.185 1 BKRB2_HUMAN B2 bradykinin receptor (BK-2 receptor) (B2R) 1.185 6 GNRHR_HUMAN Gonadotropin-releasing hormone receptor (GnRH receptor) (GnRH-R) 1.185 1 FFAR1_HUMAN Free fatty acid receptor 1 (G-protein coupled receptor 40) 1.185 3 NK1R_HUMAN Substance-P receptor (SPR) (NK-1 receptor) (NK-1R) (Tachykinin receptor 1) 1.185 51 ACM1_HUMAN Muscarinic acetylcholine receptor M1 1.185 4 PI2R_HUMAN Prostacyclin receptor (Prostanoid IP receptor) (Prostaglandin I2 receptor) (PGI2 receptor) (PGI receptor) 1.185 1 EDNRA_HUMAN Endothelin-1 receptor (Endothelin A receptor) (hET-AR) (ETA-R) (ET-A) 1.185 2 AA2AR_HUMAN Adenosine receptor A2a 1.185 2 NK2R_HUMAN Substance-K receptor (SKR) (Neurokinin A receptor) (NK-2 receptor) (NK-2R) (Tachykinin receptor 2) 1.185 8 HRH2_HUMAN Histamine H2 receptor (HH2R) (H2R) (Gastric receptor I) 1.185 2 AA2BR_HUMAN Adenosine receptor A2b 1.185 5 AA1R_HUMAN Adenosine receptor A1 1.185 1 PD2R_HUMAN Prostaglandin D2 receptor (PGD2 receptor) (PGD receptor) (Prostanoid DP receptor) 1.185 4 DRD5_HUMAN D(1B) dopamine receptor (D1beta dopamine receptor) (D(5) dopamine receptor) (Dopamine D5 receptor) 1.185 17 ADA1D_HUMAN Alpha-1D adrenergic receptor (Alpha-1D adrenoreceptor) (Alpha-1D adrenoceptor) (Alpha-1A adrenergic receptor) (Alpha-adrenergic receptor 1a) 1.185 6 CLTR1_HUMAN Cysteinyl leukotriene receptor 1 (CysLTR1) (Cysteinyl leukotriene D4 receptor) (LTD4 receptor) (G-protein coupled receptor HG55) (HMTMF81) 1.185 3 GNRR2_HUMAN Putative gonadotropin-releasing hormone II receptor (GnRH II receptor) (GnRH-II-R) (Type II GnRH receptor) 1.185 1 MTR1B_HUMAN Melatonin receptor type 1B (Mel1b receptor) (Mel-1B-R) 1.185 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) 1.185 1 EDNRB_HUMAN Endothelin B receptor (ET-BR) (ET-B) (Endothelin receptor non-selective type) 1.185 30 ACM2_HUMAN Muscarinic acetylcholine receptor M2 1.185 5 PE2R1_HUMAN Prostaglandin E2 receptor EP1 subtype (PGE2 receptor EP1 subtype) (PGE receptor EP1 subtype) (Prostanoid EP1 receptor) 1.185 4 ADRB3_HUMAN Beta-3 adrenergic receptor (Beta-3 adrenoreceptor) (Beta-3 adrenoceptor) 1.185 3 V2R_HUMAN Vasopressin V2 receptor (V2R) (AVPR V2) (Renal-type arginine vasopressin receptor) (Antidiuretic hormone receptor) 1.185 1 CLTR2_HUMAN Cysteinyl leukotriene receptor 2 (CysLTR2) (G-protein coupled receptor HG57) (HPN321) (G-protein coupled receptor GPCR21) (hGPCR21) 1.185 12 ACM4_HUMAN Muscarinic acetylcholine receptor M4 1.185 1 TA2R_HUMAN Thromboxane A2 receptor (TXA2-R) (Prostanoid TP receptor) 1.185 9 DRD4_HUMAN D(4) dopamine receptor (Dopamine D4 receptor) (D(2C) dopamine receptor) 1.185 1 TAAR1_HUMAN Trace amine-associated receptor 1 (Trace amine receptor 1) (TaR-1) 1.185 1 SSR5_HUMAN Somatostatin receptor type 5 (SS-5-R) (SS5-R) (SS5R) 1.185 34 ADRB1_HUMAN Beta-1 adrenergic receptor (Beta-1 adrenoreceptor) (Beta-1 adrenoceptor) 1.185 18 OPRD_HUMAN Delta-type opioid receptor (D-OR-1) (DOR-1) 1.185 22 ACM3_HUMAN Muscarinic acetylcholine receptor M3 1.185 51 DRD2_HUMAN D(2) dopamine receptor (Dopamine D2 receptor) 1.185 1 OXYR_HUMAN Oxytocin receptor (OT-R) 1.185 32 ADA1B_HUMAN Alpha-1B adrenergic receptor (Alpha-1B adrenoreceptor) (Alpha-1B adrenoceptor) 1.185 1 NTR2_HUMAN Neurotensin receptor type 2 (NT-R-2) (NTR2) (Levocabastine-sensitive neurotensin receptor) 1.185 1 SUCR1_HUMAN Succinate receptor 1 (G-protein coupled receptor 91) (P2Y purinoceptor 1-like) 1.185 1 GPR18_HUMAN N-arachidonyl glycine receptor (NAGly receptor) (G-protein coupled receptor 18) 1.185 28 DRD1_HUMAN D(1A) dopamine receptor (Dopamine D1 receptor) 1.185 1 HRH3_HUMAN Histamine H3 receptor (HH3R) (H3R) (G-protein coupled receptor 97) 1.185 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) 1.185 11 ADA2B_HUMAN Alpha-2B adrenergic receptor (Alpha-2B adrenoreceptor) (Alpha-2B adrenoceptor) (Alpha-2BAR) (Alpha-2 adrenergic receptor subtype C2) 1.185 2 LSHR_HUMAN Lutropin-choriogonadotropic hormone receptor (LH/CG-R) (Luteinizing hormone receptor) (LSH-R) (LHR) 1.185 1 P2RY2_HUMAN P2Y purinoceptor 2 (P2Y2) (P2U purinoceptor 1) (P2U1) (ATP receptor) (Purinergic receptor) 1.185 3 PF2R_HUMAN Prostaglandin F2-alpha receptor (PGF2-alpha receptor) (PGF receptor) (Prostanoid FP receptor) 1.16 1 OPSD_HUMAN Rhodopsin (Opsin-2) #### component 17: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.628 1 SUB140 >= 2 saturated or aromatic heteroatom-containing ring size 4 0.628 1 SUB137 >= 2 any ring size 4 0.335 3 SUB66 >= 1 As 0.088 17 SUB133 >= 1 saturated or aromatic heteroatom-containing ring size 4 0.058 23 SUB130 >= 1 any ring size 4 0.011 20 SUB26 >= 4 F # positive weight on protein domain 0.317 1 PF07970 Endoplasmic reticulum vesicle transporter 0.317 1 PF00134 Cyclin, N-terminal domain 0.317 1 PF12126 Protein of unknown function (DUF3583), 0.317 1 PF02984 Cyclin, C-terminal domain 0.316 1 PF03957 Jun-like transcription factor 0.316 1 PF00489 Interleukin-6/G-CSF/MGF family 0.316 1 PF12179 I-kappa-kinase-beta NEMO binding domain 0.219 2 PF00170 bZIP transcription factor 0.187 4 PF00689 Cation transporting ATPase, C-terminus 0.187 4 PF00690 Cation transporter/ATPase, N-terminus 0.177 3 PF00643 B-box zinc finger 0.174 43 PF00069 Protein kinase domain 0.166 5 PF00122 E1-E2 ATPase 0.149 6 PF00702 haloacid dehalogenase-like hydrolase 0.122 6 PF00433 Protein kinase C terminal domain 0.081 13 PF00169 PH domain 0.08 10 PF00664 ABC transporter transmembrane region 0.066 13 PF00005 ABC transporter 0.045 1 PF02823 ATP synthase, Delta/Epsilon chain, beta-sandwich domain 0.044 1 PF00146 NADH dehydrogenase 0.043 1 PF01161 Phosphatidylethanolamine-binding protein 0.038 3 PF00459 Inositol monophosphatase family 0.034 2 PF00405 Transferrin 0.03 4 PF00194 Eukaryotic-type carbonic anhydrase 0.03 2 PF03522 K-Cl Co-transporter type 1 (KCC1), 0.027 2 PF03160 Calx-beta domain 0.024 1 PF00581 Rhodanese-like domain 0.024 1 PF06617 M-phase inducer phosphatase 0.023 5 PF00625 Guanylate kinase 0.023 14 PF00324 Amino acid permease 0.023 2 PF02214 K+ channel tetramerisation domain 0.021 1 PF00514 Armadillo/beta-catenin-like repeat 0.02 1 PF00576 HIUase/Transthyretin family 0.016 1 PF01369 Sec7 domain 0.016 1 PF03454 MoeA C-terminal region (domain IV), 0.016 1 PF02828 L27 domain 0.016 1 PF03453 MoeA N-terminal region (domain I and II), 0.016 1 PF00994 Probable molybdopterin binding domain 0.015 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.015 3 PF08403 Amino acid permease N-terminal 0.014 4 PF07965 Integrin beta tail domain 0.014 4 PF00362 Integrin, beta chain 0.013 4 PF00211 Adenylate and Guanylate cyclase catalytic domain 0.013 1 PF02867 Ribonucleotide reductase, barrel domain 0.013 6 PF00248 Aldo/keto reductase family 0.013 1 PF00317 Ribonucleotide reductase, all-alpha domain 0.013 1 PF03477 ATP cone domain 0.011 2 PF00273 Serum albumin family 0.01 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.01 3 PF00390 Malic enzyme, N-terminal domain 0.01 3 PF03949 Malic enzyme, NAD binding domain 0.01 9 PF00107 Zinc-binding dehydrogenase 0.009 6 PF00041 Fibronectin type III domain 0.009 2 PF00854 POT family 0.008 2 PF08399 VWA N-terminal 0.008 2 PF02743 Cache domain 0.008 2 PF08473 Neuronal voltage-dependent calcium channel alpha 2acd 0.008 2 PF07653 Variant SH3 domain 0.007 6 PF08763 Voltage gated calcium channel IQ domain 0.007 7 PF00056 lactate/malate dehydrogenase, NAD binding domain 0.007 7 PF02866 lactate/malate dehydrogenase, alpha/beta C-terminal domain 0.004 3 PF00167 Fibroblast growth factor 0.004 3 PF00595 PDZ domain (Also known as DHR or GLGF), 0.003 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.003 9 PF10613 Ligated ion channel L-glutamate- and glycine-binding site 0.003 14 PF00153 Mitochondrial carrier protein 0.003 1 PF10413 Amino terminal of the G-protein receptor rhodopsin 0.003 1 PF00821 Phosphoenolpyruvate carboxykinase 0.003 1 PF00631 GGL domain 0.003 1 PF02180 Bcl-2 homology region 4 0.002 1 PF09127 Leukotriene A4 hydrolase, C-terminal 0.002 1 PF03530 Calcium-activated SK potassium channel 0.002 1 PF02888 Calmodulin binding domain 0.002 6 PF00858 Amiloride-sensitive sodium channel 0.002 2 PF08674 Acetylcholinesterase tetramerisation domain 0.001 1 PF00303 Thymidylate synthase 0.001 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.001 2 PF02254 TrkA-N domain # high scoring drugs 69.907 11 518740 2,4,5-trioxa-1,3-diarsabicyclo[1.1.1]pentane 10.761 4 167250 dimethylarsinate 10.761 1 3034811 dimethylarsenic 5.892 6 24083 magnesium sulfate 5.892 5 28486 lithium(1+) 5.892 0 24485 diiodomercury 5.892 1 145068 nitric oxide 5.892 6 24015 potassium chloride 5.892 3 5359268 aluminum 5.892 1 1003 dihydrogen phosphate 5.892 1 9864 cyanamide 5.892 1 888 magnesium(2+) 5.892 1 4995 [hydroxy(oxido)phosphoryl] hydrogen phosphate 4.977 5 284 formic acid 4.977 2 6860 methylmercury(1+) 4.728 1 3657 hydroxyurea 4.728 1 1176 urea 4.728 4 25419 [dichloro(phosphono)methyl]phosphonic acid 4.728 1 445443 zinc trihydrate 4.728 1 3520 guanidine 3.987 1 11963622 iron(4+); nitroxyl anion; pentacyanide 3.813 1 6369390 hydroxy-methyl-oxo-phosphonium 3.572 1 9257 1H-1,2,4-triazole 3.525 3 971 oxalic acid 3.525 2 974 oxamic acid 3.097 1 10132 2-oxopropanedioic acid 3.097 1 448650 4-oxo-1,2,5-oxadiazole-3-carboxylic acid 2.545 1 11852 2,3,4,5,6-pentabromophenol 2.407 6 679 methylsulfinylmethane 2.282 7 3763 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane 2.282 8 3226 2-chloro-1-(difluoromethoxy)-1,1,2-trifluoro-ethane 2.282 7 42113 2-(difluoromethoxy)-1,1,1,2-tetrafluoro-ethane 2.179 14 3562 2-bromo-2-chloro-1,1,1-trifluoro-ethane 1.751 2 77022 4-iodo-1H-pyrazole 1.698 1 4091 3-(diaminomethylene)-1,1-dimethyl-guanidine 1.698 1 6380 tetramethylammonium 1.433 1 1175 7,9-dihydro-3H-purine-2,6,8-trione 1.433 1 8646 5-amino-2,3-dihydrotriazolo[4,5-d]pyrimidin-7-one 1.354 7 5206 1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane 1.329 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 1.329 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 1.329 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 1.277 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 1.265 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 1.265 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 1.265 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 1.265 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 1.265 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 1.265 1 9574101 ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxo-ethyl]amino]acetate 1.265 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 1.265 3 150311 (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-(4-hydroxyphenyl)azetidin-2-one 1.265 3 3034010 [(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2S)-2-formamido-4-methyl-pentanoate 1.265 1 445459 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenyl-propanoyl]azetidine-3-carboxylic acid 1.265 2 148124 etaxel 1.265 2 36314 litaxel 1.251 1 3385 5-fluoro-1H-pyrimidine-2,4-dione 1.223 9 16231 3,5-diamino-6-chloro-N-(diaminomethylene)pyrazine-2-carboxamide 1.2 1 1483 2,4,6-tribromophenol 1.014 1 4471892 2-iminoethanamine 1.014 1 757 2-hydroxyacetic acid 1.014 1 6058 2-aminoethanethiol 1.014 8 4116 2,2-dichloro-1,1-difluoro-1-methoxy-ethane 1.014 19 1567 2-sulfanylethanol 1.014 1 69020 2-aminoacetamide 1.014 1 529 2-phosphonooxyacetic acid 1.014 1 11668 ethanesulfonic acid 1.014 32 750 2-aminoacetic acid 1.014 1 286 2-aminooxyacetic acid 1.014 33 176 acetic acid 1.014 14 174 ethylene glycol 1.014 2 795 imidazole 1.014 4 702 ethanol 1.014 1 700 2-aminoethanol 1.014 1 74190 ethyl dihydrogen phosphate 1.014 1 1990 ethanehydroxamic acid 0.805 3 16683036 (2-aminoacetyl)oxyaluminum dihydrate 0.805 1 5139 2-ethylisothiourea 0.587 4 72886 (2R)-2-amino-3-sulfo-propanoic acid 0.587 1 1005 2-phosphonooxyprop-2-enoic acid 0.587 1 867 malonic acid 0.587 7 5951 (2S)-2-amino-3-hydroxy-propanoic acid 0.587 14 5862 (2R)-2-amino-3-sulfanyl-propanoic acid 0.587 2 109 2-amino-3-sulfino-propanoic acid 0.587 1 71077 (2R)-2-amino-3-hydroxy-propanoic acid 0.587 1 45 2-hydroxypropanedioic acid 0.587 2 4510 2,3-dinitrooxypropyl nitrate 0.587 13 5950 (2S)-2-aminopropanoic acid 0.587 14 1060 2-oxopropanoic acid 0.556 1 657081 2,3,5,6-tetrafluoro-4-methoxy-benzamide 0.517 12 2265 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine 0.517 3 190 7H-purin-6-amine 0.517 12 667490 3,7-dihydropurine-6-thione 0.517 2 764 2-amino-3,7-dihydropurin-6-one 0.517 3 2723601 2-amino-3,7-dihydropurine-6-thione 0.514 1 1349907 3-methyl-1H-imidazole-2-thione 0.514 1 118458 6-chloropyrazin-2-amine 0.514 4 1986 N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide 0.377 5 68841 (2S)-2-amino-3-phosphonooxy-propanoic acid 0.377 8 3776 propan-2-ol 0.377 1 4674 (3-amino-1-hydroxy-1-phosphono-propyl)phosphonic acid # high scoring proteins 23.973 1 CCND1_HUMAN G1/S-specific cyclin-D1 (PRAD1 oncogene) (B-cell lymphoma 1 protein) (BCL-1) (BCL-1 oncogene) 17.733 3 JUN_HUMAN Transcription factor AP-1 (Activator protein 1) (AP1) (Proto-oncogene c-Jun) (V-jun avian sarcoma virus 17 oncogene homolog) (p39) 15.806 1 Q96S41_HUMAN nil 12.919 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) 12.12 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 12.12 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 12.12 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) 11.929 1 ERGI2_HUMAN Endoplasmic reticulum-Golgi intermediate compartment protein 2 11.879 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) 11.69 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 5.719 3 CREB1_HUMAN Cyclic AMP-responsive element-binding protein 1 (cAMP-responsive element-binding protein 1) (CREB-1) 3.744 1 MEFV_HUMAN Pyrin (Marenostrin) 3.725 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) 3.661 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) 3.661 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) 2.806 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) 2.732 3 KPCT_HUMAN Protein kinase C theta type (EC 2.7.11.13) (nPKC-theta) 2.701 1 AT8A1_HUMAN Probable phospholipid-transporting ATPase IA (EC 3.6.3.1) (Chromaffin granule ATPase II) (ATPase class I type 8A member 1) 2.631 1 KPCB_HUMAN Protein kinase C beta type (PKC-beta) (PKC-B) (EC 2.7.11.13) 2.631 2 KPCA_HUMAN Protein kinase C alpha type (PKC-alpha) (PKC-A) (EC 2.7.11.13) 2.226 1 CSKP_HUMAN Peripheral plasma membrane protein CASK (hCASK) (EC 2.7.11.1) (Calcium/calmodulin-dependent serine protein kinase) (Protein lin-2 homolog) 2.191 3 PLPP_HUMAN Pyridoxal phosphate phosphatase (PLP phosphatase) (EC 3.1.3.74) 2.188 2 HYES_HUMAN Epoxide hydrolase 2 (EC 3.3.2.10) (Soluble epoxide hydrolase) (SEH) (Epoxide hydratase) (Cytosolic epoxide hydrolase) (CEH) 1.76 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)] 1.729 1 ARBK2_HUMAN Beta-adrenergic receptor kinase 2 (Beta-ARK-2) (EC 2.7.11.15) (G-protein-coupled receptor kinase 3) 1.729 1 ARBK1_HUMAN Beta-adrenergic receptor kinase 1 (Beta-ARK-1) (EC 2.7.11.15) (G-protein coupled receptor kinase 2) 1.701 3 MPIP2_HUMAN M-phase inducer phosphatase 2 (EC 3.1.3.48) (Dual specificity phosphatase Cdc25B) 1.582 6 ATPD_HUMAN ATP synthase subunit delta, mitochondrial (F-ATPase delta subunit) 1.553 7 NU1M_HUMAN NADH-ubiquinone oxidoreductase chain 1 (EC 1.6.5.3) (NADH dehydrogenase subunit 1) 1.546 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) 1.546 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 1.546 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) 1.546 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 1.546 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 1.546 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) 1.546 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) 1.546 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) 1.546 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 1.546 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) 1.53 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)] 1.359 4 RIR1_HUMAN Ribonucleoside-diphosphate reductase large subunit (EC 1.17.4.1) (Ribonucleoside-diphosphate reductase subunit M1) (Ribonucleotide reductase large subunit) 1.345 2 CYH2_HUMAN Cytohesin-2 (PH, SEC7 and coiled-coil domain-containing protein 2) (ARF nucleotide-binding site opener) (Protein ARNO) (ARF exchange factor) 1.287 1 ITB4_HUMAN Integrin beta-4 (GP150) (CD antigen CD104) 0.938 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 0.938 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 0.905 5 PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (hPDK1) (EC 2.7.11.1) 0.905 2 MK12_HUMAN Mitogen-activated protein kinase 12 (MAP kinase 12) (MAPK 12) (EC 2.7.11.24) (Extracellular signal-regulated kinase 6) (ERK-6) (Stress-activated protein kinase 3) (Mitogen-activated protein kinase p38 gamma) (MAP kinase p38 gamma) 0.905 1 CLK1_HUMAN Dual specificity protein kinase CLK1 (EC 2.7.12.1) (CDC-like kinase 1) 0.905 2 STK6_HUMAN Serine/threonine-protein kinase 6 (EC 2.7.11.1) (Aurora kinase A) (Serine/threonine-protein kinase aurora-A) (Serine/threonine-protein kinase 15) (Aurora/IPL1-related kinase 1) (Aurora-related kinase 1) (ARK-1) (hARK1) (Breast tumor-amplified kinase) 0.905 1 CDK8_HUMAN Cell division protein kinase 8 (EC 2.7.11.22) (EC 2.7.11.23) (Cyclin-dependent kinase 8) (Mediator of RNA polymerase II transcription subunit CDK8) (Mediator complex subunit CDK8) (Protein kinase K35) 0.905 6 CDK5_HUMAN Cell division protein kinase 5 (EC 2.7.11.22) (Cyclin-dependent kinase 5) (Tau protein kinase II catalytic subunit) (TPKII catalytic subunit) (Serine/threonine-protein kinase PSSALRE) 0.905 1 KC1G2_HUMAN Casein kinase I isoform gamma-2 (CKI-gamma 2) (EC 2.7.11.1) 0.905 2 CDK4_HUMAN Cell division protein kinase 4 (EC 2.7.11.22) (Cyclin-dependent kinase 4) (PSK-J3) 0.905 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) 0.905 1 MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (MAP kinase kinase 1) (MAPKK 1) (EC 2.7.12.2) (ERK activator kinase 1) (MAPK/ERK kinase 1) (MEK 1) 0.905 1 CDK6_HUMAN Cell division protein kinase 6 (EC 2.7.11.22) (Serine/threonine-protein kinase PLSTIRE) 0.905 6 CDC2_HUMAN Cell division control protein 2 homolog (EC 2.7.11.22) (EC 2.7.11.23) (p34 protein kinase) (Cyclin-dependent kinase 1) (CDK1) 0.905 1 MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 (MAP kinase kinase 7) (MAPKK 7) (EC 2.7.12.2) (MAPK/ERK kinase 7) (MEK 7) (JNK-activating kinase 2) (c-Jun N-terminal kinase kinase 2) (JNK kinase 2) (JNKK 2) 0.905 2 CSK21_HUMAN Casein kinase II subunit alpha (CK II alpha) (EC 2.7.11.1) 0.905 1 WEE1_HUMAN Wee1-like protein kinase (WEE1hu) (EC 2.7.10.2) (Wee1A kinase) 0.905 36 CDK2_HUMAN Cell division protein kinase 2 (EC 2.7.11.22) (p33 protein kinase) 0.905 1 CDK9_HUMAN Cell division protein kinase 9 (EC 2.7.11.22) (EC 2.7.11.23) (Cyclin-dependent kinase 9) (Serine/threonine-protein kinase PITALRE) (Cell division cycle 2-like protein kinase 4) (C-2K) 0.905 6 O75100_HUMAN D-HSCDK2 0.905 2 CDK7_HUMAN Cell division protein kinase 7 (EC 2.7.11.22) (EC 2.7.11.23) (CDK-activating kinase) (CAK) (CAK1) (TFIIH basal transcription factor complex kinase subunit) (39 kDa protein kinase) (p39 Mo15) (STK1) 0.905 15 MK14_HUMAN Mitogen-activated protein kinase 14 (MAP kinase 14) (MAPK 14) (EC 2.7.11.24) (Mitogen-activated protein kinase p38 alpha) (MAP kinase p38 alpha) (Cytokine suppressive anti-inflammatory drug-binding protein) (CSAID-binding protein) (CSBP) (MAX-interacting protein 2) (MAP kinase MXI2) (SAPK2A) 0.905 1 AL2S7_HUMAN nil 0.905 3 AAPK1_HUMAN 5'-AMP-activated protein kinase catalytic subunit alpha-1 (AMPK subunit alpha-1) (EC 2.7.11.1) 0.905 2 MK01_HUMAN Mitogen-activated protein kinase 1 (MAP kinase 1) (MAPK 1) (EC 2.7.11.24) (Extracellular signal-regulated kinase 2) (ERK-2) (Mitogen-activated protein kinase 2) (MAP kinase 2) (MAPK 2) (MAP kinase isoform p42) (p42-MAPK) (ERT1) 0.905 5 MK10_HUMAN Mitogen-activated protein kinase 10 (MAP kinase 10) (MAPK 10) (EC 2.7.11.24) (Stress-activated protein kinase JNK3) (c-Jun N-terminal kinase 3) (MAP kinase p49 3F12) 0.905 11 PIM1_HUMAN Proto-oncogene serine/threonine-protein kinase pim-1 (EC 2.7.11.1) 0.905 9 GSK3B_HUMAN Glycogen synthase kinase-3 beta (GSK-3 beta) (EC 2.7.11.26) 0.905 5 MK03_HUMAN Mitogen-activated protein kinase 3 (MAP kinase 3) (MAPK 3) (EC 2.7.11.24) (Extracellular signal-regulated kinase 1) (ERK-1) (Insulin-stimulated MAP2 kinase) (Mitogen-activated protein kinase 1) (MAP kinase 1) (MAPK 1) (p44-ERK1) (ERT2) (MAP kinase isoform p44) (p44-MAPK) (Microtubule-associated protein 2 kinase) 0.905 2 MAPK2_HUMAN MAP kinase-activated protein kinase 2 (MAPK-activated protein kinase 2) (MAPKAP kinase 2) (MAPKAPK-2) (MK2) (EC 2.7.11.1) 0.87 1 ACVL1_HUMAN Serine/threonine-protein kinase receptor R3 (SKR3) (EC 2.7.11.30) (Activin receptor-like kinase 1) (ALK-1) (TGF-B superfamily receptor type I) (TSR-I) 0.87 1 AMHR2_HUMAN Anti-Muellerian hormone type-2 receptor (EC 2.7.11.30) (Anti-Muellerian hormone type II receptor) (AMH type II receptor) (MIS type II receptor) (MISRII) (MRII) 0.835 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) 0.835 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) 0.788 3 TRFE_HUMAN Serotransferrin (Transferrin) (Siderophilin) (Beta-1 metal-binding globulin) 0.788 3 TRFL_HUMAN Lactotransferrin (Lactoferrin) (EC 3.4.21.-) (Talalactoferrin) [Cleaved into: Kaliocin-1, Lactoferroxin-A, Lactoferroxin-B, Lactoferroxin-C] 0.741 1 PLD1_HUMAN Phospholipase D1 (PLD 1) (hPLD1) (EC 3.1.4.4) (Choline phosphatase 1) (Phosphatidylcholine-hydrolyzing phospholipase D1) 0.741 1 PKHA1_HUMAN Pleckstrin homology domain-containing family A member 1 (PH domain-containing family A member 1) (Tandem PH domain-containing protein 1) (TAPP-1) 0.741 1 PKHA4_HUMAN Pleckstrin homology domain-containing family A member 4 (PH domain-containing family A member 4) (Phosphoinositol 3-phosphate-binding protein 1) (PEPP-1) 0.738 2 DAPK1_HUMAN Death-associated protein kinase 1 (DAP kinase 1) (EC 2.7.11.1) 0.734 2 KIF1A_HUMAN Kinesin-like protein KIF1A (Axonal transporter of synaptic vesicles) (Microtubule-based motor KIF1A) (Unc-104- and KIF1A-related protein) (hUnc-104) 0.727 1 INPP_HUMAN Inositol polyphosphate 1-phosphatase (IPPase) (IPP) (EC 3.1.3.57) 0.727 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) 0.727 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) 0.671 1 CTNB1_HUMAN Catenin beta-1 (Beta-catenin) 0.645 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 0.625 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) 0.596 2 NAC1_HUMAN Sodium/calcium exchanger 1 (Na(+)/Ca(2+)-exchange protein 1) 0.585 1 DGKD_HUMAN Diacylglycerol kinase delta (DAG kinase delta) (EC 2.7.1.107) (Diglyceride kinase delta) (DGK-delta) (130 kDa diacylglycerol kinase) 0.579 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) 0.531 6 CAC2D_HUMAN nil 0.531 1 Q9NY47_HUMAN nil 0.511 1 ITK_HUMAN Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) (T-cell-specific kinase) (Tyrosine-protein kinase Lyk) (Kinase EMT) 0.511 1 BTK_HUMAN Tyrosine-protein kinase BTK (EC 2.7.10.2) (Bruton tyrosine kinase) (Agammaglobulinaemia tyrosine kinase) (ATK) (B-cell progenitor kinase) (BPK) 0.478 1 KCNC4_HUMAN Potassium voltage-gated channel subfamily C member 4 (Voltage-gated potassium channel subunit Kv3.4) (KSHIIIC) 0.478 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) 0.466 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) #### component 18: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.517 1266 SUB346 C(~C)(~H)(~N) 0.482 1324 SUB366 C(~H)(~N) 0.384 1179 SUB541 C-N-C-[#1] 0.376 1331 SUB391 N(~C)(~C) 0.299 1234 SUB614 C-N-C-C-C 0.251 1309 SUB593 N-C-C-C-C 0.241 1257 SUB684 N-C-C-C-C-C 0.018 1488 SUB352 C(~C)(~N) # positive weight on protein domain 0.419 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.167 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.138 9 PF00209 Sodium:neurotransmitter symporter family 0.099 1 PF03073 TspO/MBR family 0.082 3 PF01401 Angiotensin-converting enzyme 0.059 13 PF00005 ABC transporter 0.051 10 PF00664 ABC transporter transmembrane region 0.048 2 PF00989 PAS fold 0.043 1 PF00186 Dihydrofolate reductase 0.041 3 PF00027 Cyclic nucleotide-binding domain 0.04 1 PF02223 Thymidylate kinase 0.034 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.033 2 PF01048 Phosphorylase superfamily 0.028 43 PF00069 Protein kinase domain 0.027 8 PF06512 Sodium ion transport-associated 0.025 1 PF05649 Peptidase family M13 0.025 1 PF01431 Peptidase family M13 0.021 29 PF00520 Ion transport protein 0.019 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.019 1 PF02180 Bcl-2 homology region 4 0.019 18 PF00017 SH2 domain 0.017 1 PF02267 ADP-ribosyl cyclase 0.017 1 PF08983 Domain of unknown function (DUF1856), 0.017 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.015 7 PF01007 Inward rectifier potassium channel 0.011 16 PF00282 Pyridoxal-dependent decarboxylase conserved domain 0.01 3 PF01842 ACT domain 0.01 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.009 8 PF00464 Serine hydroxymethyltransferase 0.009 1 PF05652 Scavenger mRNA decapping enzyme (DcpS), N-terminal 0.008 11 PF00018 SH3 domain 0.008 4 PF01467 Cytidylyltransferase 0.008 10 PF00255 Glutathione peroxidase 0.008 2 PF01061 ABC-2 type transporter 0.007 2 PF01234 NNMT/PNMT/TEMT family 0.007 3 PF00725 3-hydroxyacyl-CoA dehydrogenase, C-terminal domain 0.007 2 PF08919 F-actin binding 0.007 19 PF02798 Glutathione S-transferase, N-terminal domain 0.007 1 PF00303 Thymidylate synthase 0.007 3 PF02737 3-hydroxyacyl-CoA dehydrogenase, NAD binding domain 0.006 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.006 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.006 18 PF00043 Glutathione S-transferase, C-terminal domain 0.005 1 PF06387 D1 dopamine receptor-interacting protein (calcyon), 0.004 4 PF03807 NADP oxidoreductase coenzyme F420-dependent 0.004 3 PF01590 GAF domain 0.004 4 PF00551 Formyl transferase 0.003 1 PF08491 Squalene epoxidase 0.002 1 PF07966 A1 Propeptide 0.002 4 PF00351 Biopterin-dependent aromatic amino acid hydroxylase 0.002 1 PF09396 Thrombin light chain 0.002 1 PF02173 pKID domain 0.002 1 PF02877 Poly(ADP-ribose), polymerase, regulatory domain 0.002 3 PF00088 Trefoil (P-type), domain 0.002 1 PF00644 Poly(ADP-ribose), polymerase catalytic domain 0.002 3 PF08441 Integrin alpha 0.002 1 PF01687 Riboflavin kinase 0.002 1 PF00533 BRCA1 C Terminus (BRCT), domain 0.002 1 PF01808 AICARFT/IMPCHase bienzyme 0.002 1 PF00097 Zinc finger, C3HC4 type (RING finger), 0.002 1 PF08063 PADR1 (NUC008), domain 0.002 3 PF01055 Glycosyl hydrolases family 31 0.002 1 PF05406 WGR domain 0.001 2 PF08669 Glycine cleavage T-protein C-terminal barrel domain 0.001 1 PF02008 CXXC zinc finger domain 0.001 1 PF06464 DMAP1-binding Domain 0.001 2 PF00645 Poly(ADP-ribose), polymerase and DNA-Ligase Zn-finger region 0.001 2 PF02843 Phosphoribosylglycinamide synthetase, C domain 0.001 2 PF01071 Phosphoribosylglycinamide synthetase, ATP-grasp (A), domain 0.001 2 PF01571 Aminomethyltransferase folate-binding domain 0.001 2 PF02844 Phosphoribosylglycinamide synthetase, N domain 0.001 2 PF00357 Integrin alpha cytoplasmic region 0.001 2 PF00278 Pyridoxal-dependent decarboxylase, C-terminal sheet domain 0.001 2 PF00026 Eukaryotic aspartyl protease 0.001 2 PF02784 Pyridoxal-dependent decarboxylase, pyridoxal binding domain 0.001 1 PF01426 BAH domain 0.001 2 PF01122 Eukaryotic cobalamin-binding protein 0.001 3 PF08403 Amino acid permease N-terminal # high scoring drugs 1.745 1 3132 2-[(2-benzyl-3-sulfanyl-propanoyl)amino]acetic acid 1.745 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 1.745 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 1.745 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 1.745 1 448014 1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea 1.745 2 54892 (3S)-2-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 1.745 1 2144 N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-sulfamoyl-benzamide 1.745 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 1.745 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 1.745 1 5289110 N4,N6-bis[(4-fluoro-3-methyl-phenyl)methyl]pyrimidine-4,6-dicarboxamide 1.745 3 3827 otifen 1.745 1 449096 4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid 1.745 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 1.745 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 1.745 1 5289111 N4,N6-bis(3-pyridylmethyl)pyrimidine-4,6-dicarboxamide 1.745 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 1.745 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 1.745 2 3826 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid 1.745 2 4020 5-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-ol 1.745 2 64692 (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-3-hydroxy-2-phenyl-propanoate 1.745 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 1.745 1 447392 2-[[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-1-naphthyl]-oxalo-amino]benzoic acid 1.745 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 1.745 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 1.745 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 1.745 1 3202 ethyl-(3-hydroxyphenyl)-dimethyl-ammonium 1.745 1 9651 anthamine 1.745 1 5287864 N-[(1S)-1-[[(E,1S)-3-(benzenesulfonyl)-1-phenethyl-allyl]carbamoyl]-3-methyl-butyl]morpholine-4-carboxamide 1.745 1 447123 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-(hydroxymethylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 1.745 1 123631 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine 1.745 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 1.745 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 1.745 1 4290 N-[(2-fluorophenyl)methyl]-4-sulfamoyl-benzamide 1.745 1 5287799 N-[(1S)-1-[[(1R)-2-benzyloxy-1-cyano-ethyl]carbamoyl]-3-methyl-butyl]morpholine-4-carboxamide 1.745 1 5790 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione 1.745 1 6442177 rolimus 1.745 1 16133850 IPARATIDE 1.745 10 72287 (2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethyl-propan-1-amine 1.745 2 62296 N-[3-methyl-1-[2-(2-thienyl)ethyl]-4-piperidyl]-N-phenyl-propanamide 1.745 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 1.745 2 656932 [(1R)-2-[3-[methyl-[1-(naphthalene-2-carbonyl)-4-piperidyl]carbamoyl]-2-naphthyl]-1-(1-naphthyl)-2-oxo-ethyl]phosphonic acid 1.745 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 1.745 1 2484 1-(4-tert-butylphenyl)-N-methyl-N-(1-naphthylmethyl)methanamine 1.745 1 2216 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine 1.745 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 1.745 1 1615 1-(1,3-benzodioxol-5-yl)-N-methyl-propan-2-amine 1.745 1 447815 5-methyl-6-[(3,4,5-trimethoxy-N-methyl-anilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 1.745 1 5280452 (3E)-3-[hydroxy-(2-pyridylamino)methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 1.745 2 2764 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 1.745 4 3475 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(p-tolylsulfonyl)urea 1.745 1 447055 (2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid 1.745 1 5288238 3-(4-fluorophenyl)-1-hydroxy-2-(4-pyridyl)pyrrolo[3,2-b]pyridine 1.745 1 8153 dodecyl(trimethyl)ammonium 1.745 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 1.745 1 165151 [(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 1.745 4 6167 N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide 1.745 1 124087 loratadine 1.745 3 2761 1-benzhydryl-4-cinnamyl-piperazine 1.745 1 37393 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol 1.745 1 2218 N',N'-diethyl-N-indan-2-yl-N-phenyl-propane-1,3-diamine 1.745 1 657108 5-chloro-N-[2-[cyclopentyl(2-hydroxyethyl)amino]-2-oxo-ethyl]-1H-indole-2-carboxamide 1.745 1 60815 methyl 1-(3-methoxy-3-oxo-propyl)-4-(N-propanoylanilino)piperidine-4-carboxylate 1.745 2 3476 4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide 1.745 0 66898 2-(cyclohexylamino)ethanesulfonic acid 1.745 3 5452 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine 1.745 2 5362124 2-[(3S)-3-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid 1.745 2 5362391 5-[(E)-[3-pyridyl-[3-(trifluoromethyl)phenyl]methylene]amino]oxypentanoic acid 1.745 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 1.745 2 16129715 Unknown 1.745 3 445875 [(1S)-1-carboxy-4-[[(1R)-2-(carboxymethylamino)-1-(hexylsulfanylmethyl)-2-oxo-ethyl]amino]-4-oxo-butyl]ammonium 1.745 1 60817 2-amino-7-(3-pyridylmethyl)-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 1.745 1 3478 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide 1.745 1 5326713 methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-dimethylaminophenyl)phenyl]methyl]amino]phenyl]prop-2-enoate 1.745 1 97297 (2R,3R,4S,5R)-2-(4-amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 1.745 2 119182 (2R,3R,4S,5R)-5-(6-amino-2-chloro-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol 1.745 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 1.745 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 1.745 1 5245 [1-hydroxy-1-phosphono-2-(3-pyridyl)ethyl]phosphonic acid 1.745 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 1.745 1 3543 N2-(4-aminocyclohexyl)-N6-benzyl-9-cyclopentyl-purine-2,6-diamine 1.745 1 10517 [4-(dimethylamino)-1-ethyl-2,2-diphenyl-pentyl] acetate 1.745 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 1.745 1 447873 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 1.745 1 5359271 ylmorphine 1.745 21 145742 (2S)-pyrrolidine-2-carboxylic acid 1.745 1 6447131 ecrolimus 1.745 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 1.745 1 4235 4-chloro-N-(2-morpholinoethyl)benzamide 1.745 5 8223 otamin 1.745 1 5359272 orphanol 1.745 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 1.745 1 4369171 2-(3-methoxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 1.745 1 439176 (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol 1.745 1 446753 6-[(Z)-2-(2,5-dimethoxyphenyl)vinyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine 1.745 1 4369172 2-(3-hydroxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 1.745 3 439174 N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide 1.745 1 40926 (8R)-3-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol 1.745 1 446752 5-methyl-6-[(5-quinolylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 1.745 1 8226 hylergonovine 1.745 1 456214 (2R)-2-[[6-(3-chloroanilino)-9-isopropyl-purin-2-yl]amino]-3-methyl-butan-1-ol # high scoring proteins 8.175 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 3.852 19 BZRP_HUMAN nil 2.578 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 2.427 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) 2.427 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) 1.958 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) 1.93 52 ADA1A_HUMAN Alpha-1A adrenergic receptor (Alpha-1A adrenoreceptor) (Alpha-1A adrenoceptor) (Alpha-1C adrenergic receptor) (Alpha-adrenergic receptor 1c) 1.93 33 ADRB2_HUMAN Beta-2 adrenergic receptor (Beta-2 adrenoreceptor) (Beta-2 adrenoceptor) 1.93 17 ADA1D_HUMAN Alpha-1D adrenergic receptor (Alpha-1D adrenoreceptor) (Alpha-1D adrenoceptor) (Alpha-1A adrenergic receptor) (Alpha-adrenergic receptor 1a) 1.93 3 V2R_HUMAN Vasopressin V2 receptor (V2R) (AVPR V2) (Renal-type arginine vasopressin receptor) (Antidiuretic hormone receptor) 1.93 2 NK2R_HUMAN Substance-K receptor (SKR) (Neurokinin A receptor) (NK-2 receptor) (NK-2R) (Tachykinin receptor 2) 1.93 1 FPR1_HUMAN fMet-Leu-Phe receptor (fMLP receptor) (N-formyl peptide receptor) (FPR) (N-formylpeptide chemoattractant receptor) 1.93 22 ACM3_HUMAN Muscarinic acetylcholine receptor M3 1.93 2 AA2BR_HUMAN Adenosine receptor A2b 1.93 1 HRH4_HUMAN Histamine H4 receptor (HH4R) (H4R) (G-protein coupled receptor 105) (GPRv53) (SP9144) (AXOR35) (Pfi-013) 1.93 1 TA2R_HUMAN Thromboxane A2 receptor (TXA2-R) (Prostanoid TP receptor) 1.93 1 CCKAR_HUMAN Cholecystokinin receptor type A (CCK-A receptor) (CCK-AR) (Cholecystokinin-1 receptor) (CCK1-R) 1.93 1 NPSR1_HUMAN Neuropeptide S receptor (G-protein coupled receptor 154) (G-protein coupled receptor for asthma susceptibility) (G-protein coupled receptor PGR14) 1.93 6 GNRHR_HUMAN Gonadotropin-releasing hormone receptor (GnRH receptor) (GnRH-R) 1.93 1 BKRB2_HUMAN B2 bradykinin receptor (BK-2 receptor) (B2R) 1.93 3 PF2R_HUMAN Prostaglandin F2-alpha receptor (PGF2-alpha receptor) (PGF receptor) (Prostanoid FP receptor) 1.93 11 AGTR1_HUMAN Type-1 angiotensin II receptor (Angiotensin II type-1 receptor) (AT1) (AT1AR) (AT1BR) 1.93 1 FSHR_HUMAN Follicle-stimulating hormone receptor (FSH-R) (Follitropin receptor) 1.93 1 TAAR1_HUMAN Trace amine-associated receptor 1 (Trace amine receptor 1) (TaR-1) 1.93 32 ADA1B_HUMAN Alpha-1B adrenergic receptor (Alpha-1B adrenoreceptor) (Alpha-1B adrenoceptor) 1.93 1 HRH3_HUMAN Histamine H3 receptor (HH3R) (H3R) (G-protein coupled receptor 97) 1.93 11 ADA2B_HUMAN Alpha-2B adrenergic receptor (Alpha-2B adrenoreceptor) (Alpha-2B adrenoceptor) (Alpha-2BAR) (Alpha-2 adrenergic receptor subtype C2) 1.93 1 OPRX_HUMAN Nociceptin receptor (Orphanin FQ receptor) (Kappa-type 3 opioid receptor) (KOR-3) 1.93 1 CLTR2_HUMAN Cysteinyl leukotriene receptor 2 (CysLTR2) (G-protein coupled receptor HG57) (HPN321) (G-protein coupled receptor GPCR21) (hGPCR21) 1.93 3 PE2R2_HUMAN Prostaglandin E2 receptor EP2 subtype (PGE2 receptor EP2 subtype) (PGE receptor EP2 subtype) (Prostanoid EP2 receptor) 1.93 1 NTR2_HUMAN Neurotensin receptor type 2 (NT-R-2) (NTR2) (Levocabastine-sensitive neurotensin receptor) 1.93 1 MTR1B_HUMAN Melatonin receptor type 1B (Mel1b receptor) (Mel-1B-R) 1.93 2 MTR1A_HUMAN Melatonin receptor type 1A (Mel1a receptor) (Mel-1A-R) 1.93 10 ACM5_HUMAN Muscarinic acetylcholine receptor M5 1.93 3 GNRR2_HUMAN Putative gonadotropin-releasing hormone II receptor (GnRH II receptor) (GnRH-II-R) (Type II GnRH receptor) 1.93 51 ACM1_HUMAN Muscarinic acetylcholine receptor M1 1.93 9 DRD3_HUMAN D(3) dopamine receptor (Dopamine D3 receptor) 1.93 2 AA2AR_HUMAN Adenosine receptor A2a 1.93 2 G109A_HUMAN G-protein coupled receptor 109A (Niacin receptor 1) (Nicotinic acid receptor) (G-protein coupled receptor HM74A) 1.93 1 SUCR1_HUMAN Succinate receptor 1 (G-protein coupled receptor 91) (P2Y purinoceptor 1-like) 1.93 1 GASR_HUMAN Gastrin/cholecystokinin type B receptor (CCK-B receptor) (CCK-BR) (Cholecystokinin-2 receptor) (CCK2-R) 1.93 5 PE2R1_HUMAN Prostaglandin E2 receptor EP1 subtype (PGE2 receptor EP1 subtype) (PGE receptor EP1 subtype) (Prostanoid EP1 receptor) 1.93 5 AA1R_HUMAN Adenosine receptor A1 1.93 2 AA3R_HUMAN Adenosine receptor A3 1.93 63 HRH1_HUMAN Histamine H1 receptor (HH1R) (H1R) 1.93 1 EDNRB_HUMAN Endothelin B receptor (ET-BR) (ET-B) (Endothelin receptor non-selective type) 1.93 1 SSR5_HUMAN Somatostatin receptor type 5 (SS-5-R) (SS5-R) (SS5R) 1.93 1 SSR1_HUMAN Somatostatin receptor type 1 (SS-1-R) (SS1-R) (SS1R) (SRIF-2) 1.93 1 PD2R_HUMAN Prostaglandin D2 receptor (PGD2 receptor) (PGD receptor) (Prostanoid DP receptor) 1.93 1 ACTHR_HUMAN Adrenocorticotropic hormone receptor (ACTH receptor) (ACTH-R) (Adrenocorticotropin receptor) (Melanocortin receptor 2) (MC2-R) 1.93 18 OPRD_HUMAN Delta-type opioid receptor (D-OR-1) (DOR-1) 1.93 51 DRD2_HUMAN D(2) dopamine receptor (Dopamine D2 receptor) 1.93 4 DRD5_HUMAN D(1B) dopamine receptor (D1beta dopamine receptor) (D(5) dopamine receptor) (Dopamine D5 receptor) 1.93 1 GPR18_HUMAN N-arachidonyl glycine receptor (NAGly receptor) (G-protein coupled receptor 18) 1.93 4 ADRB3_HUMAN Beta-3 adrenergic receptor (Beta-3 adrenoreceptor) (Beta-3 adrenoceptor) 1.93 1 OXYR_HUMAN Oxytocin receptor (OT-R) 1.93 28 DRD1_HUMAN D(1A) dopamine receptor (Dopamine D1 receptor) 1.93 4 PI2R_HUMAN Prostacyclin receptor (Prostanoid IP receptor) (Prostaglandin I2 receptor) (PGI2 receptor) (PGI receptor) 1.93 1 P2RY2_HUMAN P2Y purinoceptor 2 (P2Y2) (P2U purinoceptor 1) (P2U1) (ATP receptor) (Purinergic receptor) 1.93 1 EDNRA_HUMAN Endothelin-1 receptor (Endothelin A receptor) (hET-AR) (ETA-R) (ET-A) 1.93 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) 1.93 2 LSHR_HUMAN Lutropin-choriogonadotropic hormone receptor (LH/CG-R) (Luteinizing hormone receptor) (LSH-R) (LHR) 1.93 6 CLTR1_HUMAN Cysteinyl leukotriene receptor 1 (CysLTR1) (Cysteinyl leukotriene D4 receptor) (LTD4 receptor) (G-protein coupled receptor HG55) (HMTMF81) 1.93 10 ADA2C_HUMAN Alpha-2C adrenergic receptor (Alpha-2C adrenoreceptor) (Alpha-2C adrenoceptor) (Alpha-2CAR) (Alpha-2 adrenergic receptor subtype C4) 1.93 8 HRH2_HUMAN Histamine H2 receptor (HH2R) (H2R) (Gastric receptor I) 1.93 1 PE2R4_HUMAN Prostaglandin E2 receptor EP4 subtype (PGE2 receptor EP4 subtype) (PGE receptor EP4 subtype) (Prostanoid EP4 receptor) 1.93 18 OPRK_HUMAN Kappa-type opioid receptor (K-OR-1) (KOR-1) 1.93 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) 1.93 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) 1.93 34 ADRB1_HUMAN Beta-1 adrenergic receptor (Beta-1 adrenoreceptor) (Beta-1 adrenoceptor) 1.93 3 NK1R_HUMAN Substance-P receptor (SPR) (NK-1 receptor) (NK-1R) (Tachykinin receptor 1) 1.93 3 CNR1_HUMAN Cannabinoid receptor 1 (CB1) (CB-R) (CANN6) 1.93 12 ACM4_HUMAN Muscarinic acetylcholine receptor M4 1.93 1 FFAR1_HUMAN Free fatty acid receptor 1 (G-protein coupled receptor 40) 1.93 3 V1BR_HUMAN Vasopressin V1b receptor (V1bR) (Vasopressin V3 receptor) (AVPR V3) (AVPR V1b) (Antidiuretic hormone receptor 1b) 1.93 2 PE2R3_HUMAN Prostaglandin E2 receptor EP3 subtype (PGE2 receptor EP3 subtype) (PGE receptor EP3 subtype) (Prostanoid EP3 receptor) (PGE2-R) 1.93 9 DRD4_HUMAN D(4) dopamine receptor (Dopamine D4 receptor) (D(2C) dopamine receptor) 1.93 1 OPSD_HUMAN Rhodopsin (Opsin-2) 1.93 1 CNR2_HUMAN Cannabinoid receptor 2 (CB-2) (hCB2) (CB2) (CX5) 1.93 31 ADA2A_HUMAN Alpha-2A adrenergic receptor (Alpha-2A adrenoreceptor) (Alpha-2A adrenoceptor) (Alpha-2AAR) (Alpha-2 adrenergic receptor subtype C10) 1.93 30 ACM2_HUMAN Muscarinic acetylcholine receptor M2 1.93 34 OPRM_HUMAN Mu-type opioid receptor (M-OR-1) (MOR-1) (Mu opioid receptor) (MOP) (hMOP) (Mu opiate receptor) 1.93 4 P2Y12_HUMAN P2Y purinoceptor 12 (P2Y12) (P2Y12 platelet ADP receptor) (P2Y(ADP)) (ADP-glucose receptor) (ADPG-R) (P2Y(AC)) (P2Y(cyc)) (P2T(AC)) (SP1999) 1.867 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] 1.867 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] 1.867 9 ACET_HUMAN nil 1.831 1 SC6A8_HUMAN Sodium- and chloride-dependent creatine transporter 1 (Creatine transporter 1) (CT1) (Solute carrier family 6 member 8) 1.831 2 SC6A1_HUMAN Sodium- and chloride-dependent GABA transporter 1 (GAT-1) (Solute carrier family 6 member 1) 1.831 1 SC6A7_HUMAN Sodium-dependent proline transporter (Solute carrier family 6 member 7) 1.831 1 SC6A5_HUMAN Sodium- and chloride-dependent glycine transporter 2 (GlyT2) (GlyT-2) (Solute carrier family 6 member 5) 1.831 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) 1.831 1 SC6A9_HUMAN Sodium- and chloride-dependent glycine transporter 1 (GlyT1) (GlyT-1) (Solute carrier family 6 member 9) 1.831 15 SC6A3_HUMAN Sodium-dependent dopamine transporter (DA transporter) (DAT) (Solute carrier family 6 member 3) 1.831 35 SC6A2_HUMAN Sodium-dependent noradrenaline transporter (Norepinephrine transporter) (NET) (Solute carrier family 6 member 2) 1.707 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 1.602 8 DTYMK_HUMAN nil 1.489 5 BCL2_HUMAN Apoptosis regulator Bcl-2 1.319 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 1.319 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 1.319 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) #### component 19: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.595 1084 SUB309 O-H 0.516 1009 SUB407 O(~C)(~H) 0.504 910 SUB618 C-C-C-O-[#1] 0.173 1024 SUB536 O=C-C-C 0.169 1185 SUB638 O-C-C-C-C 0.152 1156 SUB444 C(-C)(=O) 0.115 917 SUB580 O=C-C-C-C 0.107 1109 SUB681 O-C-C-C-C-C 0.089 1223 SUB421 C=O 0.089 842 SUB685 O=C-C-C-C-C 0.058 574 SUB441 C(-C)(-O)(=O) 0.003 693 SUB381 C(~O)(~O) # positive weight on protein domain 0.206 4 PF03098 Animal haem peroxidase 0.164 2 PF00273 Serum albumin family 0.162 1 PF00204 DNA gyrase B 0.162 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.162 1 PF08070 DTHCT (NUC029), region 0.126 2 PF00191 Annexin 0.124 1 PF02155 Glucocorticoid receptor 0.116 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.108 26 PF00105 Zinc finger, C4 type (two domains), 0.107 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.099 3 PF01401 Angiotensin-converting enzyme 0.09 1 PF00576 HIUase/Transthyretin family 0.079 3 PF00102 Protein-tyrosine phosphatase 0.069 8 PF00079 Serpin (serine protease inhibitor), 0.068 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.055 2 PF01063 Aminotransferase class IV 0.045 1 PF02159 Oestrogen receptor 0.044 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.044 12 PF03953 Tubulin C-terminal domain 0.042 19 PF00155 Aminotransferase class I and II 0.039 4 PF00351 Biopterin-dependent aromatic amino acid hydroxylase 0.029 3 PF01842 ACT domain 0.026 1 PF00557 Metallopeptidase family M24 0.026 6 PF00202 Aminotransferase class-III 0.025 1 PF00303 Thymidylate synthase 0.025 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.024 1 PF01735 Lysophospholipase catalytic domain 0.022 1 PF02166 Androgen receptor 0.014 3 PF00128 Alpha amylase, catalytic domain 0.012 1 PF01268 Formate--tetrahydrofolate ligase 0.011 8 PF00464 Serine hydroxymethyltransferase 0.01 2 PF01126 Heme oxygenase 0.01 1 PF05649 Peptidase family M13 0.01 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.01 1 PF01431 Peptidase family M13 0.01 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.007 2 PF03414 Glycosyltransferase family 6 0.007 6 PF00248 Aldo/keto reductase family 0.004 6 PF00175 Oxidoreductase NAD-binding domain 0.004 5 PF00291 Pyridoxal-phosphate dependent enzyme 0.003 1 PF00733 Asparagine synthase 0.003 3 PF02898 Nitric oxide synthase, oxygenase domain 0.002 1 PF07706 Aminotransferase ubiquitination site 0.002 5 PF00071 Ras family 0.002 5 PF00258 Flavodoxin 0.002 5 PF00571 CBS domain 0.002 13 PF03171 2OG-Fe(II), oxygenase superfamily 0.002 2 PF02729 Aspartate/ornithine carbamoyltransferase, carbamoyl-P binding domain 0.002 5 PF00667 FAD binding domain 0.002 11 PF00266 Aminotransferase class-V 0.002 2 PF00185 Aspartate/ornithine carbamoyltransferase, Asp/Orn binding domain 0.001 19 PF02798 Glutathione S-transferase, N-terminal domain 0.001 16 PF00282 Pyridoxal-dependent decarboxylase conserved domain # high scoring drugs 2.353 1 8747 (4-carboxyphenyl)mercury 2.353 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 2.353 1 1198 1-hydroxypropane-1,2,3-tricarboxylic acid 2.353 1 3035817 pound K-252a 2.353 2 60648 (3R)-1-[4,4-bis(3-methyl-2-thienyl)but-3-enyl]piperidine-3-carboxylic acid 2.353 1 447905 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetic acid 2.353 1 4488 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid 2.353 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 2.353 1 2761494 (2S)-2-amino-3-(m-tolyl)propanoic acid 2.353 1 2901 1-aminocyclopentanecarboxylic acid 2.353 1 2905 2-dimethylaminoethyl 2-(1-hydroxycyclopentyl)-2-phenyl-acetate 2.353 1 446156 (E,3R,5S)-7-[4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl]-3,5-dihydroxy-hept-6-enoic acid 2.353 2 3371 2-[3-(trifluoromethyl)anilino]benzoic acid 2.353 1 449394 (2S)-2-acetamido-3-[4-(4-hydroxy-3,5-dinitro-phenoxy)phenyl]propanoic acid 2.353 2 2266 nonanedioic acid 2.353 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 2.353 2 54892 (3S)-2-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 2.353 1 5288609 (2R,4S,5S)-4-hydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid 2.353 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 2.353 2 64692 (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-3-hydroxy-2-phenyl-propanoate 2.353 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 2.353 3 13342 blastine 2.353 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 2.353 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 2.353 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 2.353 1 6323264 (Z)-10-hydroxy-10-[hydroxy-[(5S)-6-[3-[[(3S)-1-hydroxy-2-oxo-azepan-3-yl]amino]-3-oxo-propoxy]-5-[[(4S)-2-(2-hydroxyphenyl)oxazolidine-4-carbonyl]amino]-6-oxo-hexyl]amino]dec-8-enoic acid; iron 2.353 1 439492 rolimus 2.353 2 446541 (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid 2.353 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 2.353 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 2.353 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 2.353 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 2.353 2 108143 4-[(1,1,4,4-tetramethyltetralin-6-yl)carbamoyl]benzoic acid 2.353 2 3826 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid 2.353 2 4075 5-amino-2-hydroxy-benzoic acid 2.353 1 6442177 rolimus 2.353 4 3825 2-(3-benzoylphenyl)propanoic acid 2.353 2 5526 4-(aminomethyl)cyclohexanecarboxylic acid 2.353 4 448991 2-chloro-4-[[2-[[(1R)-1-(hydroxymethyl)-2-methyl-propyl]amino]-9-isopropyl-purin-6-yl]amino]benzoic acid 2.353 1 3022 dibenzofuran-4,6-dicarboxylic acid 2.353 1 16130199 uvirtide 2.353 1 447392 2-[[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-1-naphthyl]-oxalo-amino]benzoic acid 2.353 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 2.353 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 2.353 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 2.353 1 712421 (2S)-2-amino-3-cyclohexyl-propanoic acid 2.353 3 4642 (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenyl-acetate 2.353 2 30819 (2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid 2.353 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 2.353 1 447123 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-(hydroxymethylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 2.353 2 3440 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid 2.353 1 137 5-amino-4-oxo-pentanoic acid 2.353 1 16133850 IPARATIDE 2.353 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 2.353 4 6057 (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid 2.353 4 2161 2-amino-7-isopropyl-5-oxo-chromeno[2,3-b]pyridine-3-carboxylic acid 2.353 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 2.353 2 447108 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(2-iodophenyl)methylsulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 2.353 2 1302 2-(6-methoxy-2-naphthyl)propanoic acid 2.353 2 5509 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid 2.353 6 5280934 (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid 2.353 1 4614 3-(4,5-diphenyloxazol-2-yl)propanoic acid 2.353 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 2.353 2 443958 inonide 2.353 1 448942 (3R)-3-phenyl-3-[[4-[4-(4-pyridyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid 2.353 2 2764 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 2.353 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 2.353 2 51081 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 2.353 1 447055 (2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid 2.353 1 4369477 2-(3,5-dichloro-4-hydroxyperoxy-anilino)benzoic acid 2.353 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 2.353 3 3033 2-[2-(2,6-dichloroanilino)phenyl]acetic acid 2.353 2 5362391 5-[(E)-[3-pyridyl-[3-(trifluoromethyl)phenyl]methylene]amino]oxypentanoic acid 2.353 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 2.353 3 91270 (3S)-2-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 2.353 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 2.353 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 2.353 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 2.353 3 445875 [(1S)-1-carboxy-4-[[(1R)-2-(carboxymethylamino)-1-(hexylsulfanylmethyl)-2-oxo-ethyl]amino]-4-oxo-butyl]ammonium 2.353 1 3948 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 2.353 1 5287459 3-carbamoyl-5-(4-phenylphenyl)benzoic acid 2.353 1 4539 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 2.353 2 5381226 ampicin 2.353 0 3081884 acetic acid; (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid; (2S)-2-aminopentanedioic acid; (2S)-2-aminopropanoic acid; (2S)-2,6-diaminohexanoic acid 2.353 21 145742 (2S)-pyrrolidine-2-carboxylic acid 2.353 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 2.353 1 6447131 ecrolimus 2.353 1 444412 (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid 2.353 7 7405 (2S)-5-oxopyrrolidine-2-carboxylic acid 2.353 1 446783 (4R)-6-phenyl-4-(7-phenylheptanoylamino)hexanoic acid 2.353 1 441350 (2S)-2-amino-3-(4-hydroxyphenyl)-2-methyl-propanoic acid 2.353 1 446800 (3S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]-3-methyl-pentanoic acid 2.353 1 3445 5-aminocyclohexa-1,3-diene-1-carboxylic acid 2.353 1 445155 2-[2-(trifluoromethyl)anilino]benzoic acid 2.353 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 2.353 1 1543 6-fluoro-3-methyl-2-(4-phenylphenyl)quinoline-4-carboxylic acid 2.353 5 3446 2-[1-(aminomethyl)cyclohexyl]acetic acid 2.353 2 34869 vector 2.353 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 2.353 4 44093 (2S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid # high scoring proteins 19.709 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 6.436 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 4.556 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 4.556 59 ALBU_HUMAN Serum albumin 4.54 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 4.063 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 4.063 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 4.063 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) 4.063 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) 3.574 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 3.526 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) 3.526 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 3.461 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 2.568 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 2.314 9 ACET_HUMAN nil 2.314 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] 2.314 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] 1.875 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) 1.875 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 1.875 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 1.745 6 MCR_HUMAN Mineralocorticoid receptor (MR) (Nuclear receptor subfamily 3 group C member 2) 1.745 1 ERR3_HUMAN Estrogen-related receptor gamma (Estrogen receptor-related protein 3) (ERR gamma-2) (Nuclear receptor subfamily 3 group B member 3) 1.745 6 RARG1_HUMAN nil 1.745 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 1.745 7 RARA_HUMAN Retinoic acid receptor alpha (RAR-alpha) (Nuclear receptor subfamily 1 group B member 1) 1.745 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) 1.745 7 RARB_HUMAN Retinoic acid receptor beta (RAR-beta) (Nuclear receptor subfamily 1 group B member 2) (RAR-epsilon) (HBV-activated protein) 1.745 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) 1.745 8 RXRB_HUMAN Retinoic acid receptor RXR-beta (Retinoid X receptor beta) (Nuclear receptor subfamily 2 group B member 2) 1.745 6 PXR_HUMAN nil 1.745 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) 1.745 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 1.745 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 1.745 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) 1.745 10 RARG2_HUMAN nil 1.745 6 PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group C member 3) 1.745 7 PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (PPAR-alpha) (Nuclear receptor subfamily 1 group C member 1) 1.745 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) 1.745 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 1.745 8 THB1_HUMAN nil 1.745 1 THB2_HUMAN nil 1.745 9 VDR_HUMAN Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily 1 group I member 1) 1.745 1 HNF4G_HUMAN Hepatocyte nuclear factor 4-gamma (HNF-4-gamma) (Nuclear receptor subfamily 2 group A member 2) 1.629 8 BCAT2_HUMAN Branched-chain-amino-acid aminotransferase, mitochondrial (BCAT(m)) (EC 2.6.1.42) (Placental protein 18) (PP18) 1.629 6 BCAT1_HUMAN Branched-chain-amino-acid aminotransferase, cytosolic (BCAT(c)) (EC 2.6.1.42) (Protein ECA39) 1.525 3 TPH1_HUMAN Tryptophan 5-hydroxylase 1 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 1) 1.525 1 TPH2_HUMAN Tryptophan 5-hydroxylase 2 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 2) (Neuronal tryptophan hydroxylase) 1.525 11 PH4H_HUMAN Phenylalanine-4-hydroxylase (PAH) (EC 1.14.16.1) (Phe-4-monooxygenase) 1.295 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) 1.295 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 1.295 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 1.295 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 1.147 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) 1.127 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)] 1.119 5 AMYS_HUMAN nil 1.119 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 1.108 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 1.108 2 TBA1_HUMAN nil 1.108 2 TBB3_HUMAN Tubulin beta-3 chain (Tubulin beta-III) (Tubulin beta-4 chain) 1.108 6 TBB2_HUMAN nil 1.108 2 TBA6_HUMAN nil 1.108 2 TBB4Q_HUMAN Putative tubulin beta-4q chain 1.108 2 TBB4_HUMAN Tubulin beta-4 chain (Tubulin 5 beta) 1.108 2 TBAK_HUMAN nil 1.108 6 TBB1_HUMAN Tubulin beta-1 chain 1.108 2 TBA8_HUMAN Tubulin alpha-8 chain (Alpha-tubulin 8) (Tubulin alpha chain-like 2) 1.108 2 TBA2_HUMAN nil 1.108 2 TBA3_HUMAN nil 1.089 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) 1.068 4 ANT3_HUMAN Antithrombin-III (ATIII) (Serpin C1) 1.068 5 PAI1_HUMAN Plasminogen activator inhibitor 1 (PAI-1) (PAI) (Endothelial plasminogen activator inhibitor) (Serpin E1) 1.068 1 SPB5_HUMAN Serpin B5 (Peptidase inhibitor 5) (PI-5) (Maspin) 1.068 17 CBG_HUMAN Corticosteroid-binding globulin (CBG) (Transcortin) (Serpin A6) 1.068 2 THBG_HUMAN Thyroxine-binding globulin (T4-binding globulin) (Serpin A7) 1.068 2 HEP2_HUMAN Heparin cofactor 2 (Heparin cofactor II) (HC-II) (Protease inhibitor leuserpin-2) (HLS2) (Serpin D1) 1.068 2 A1AT_HUMAN Alpha-1-antitrypsin (Alpha-1 protease inhibitor) (Alpha-1-antiproteinase) (Serpin A1) [Cleaved into: Short peptide from AAT (SPAAT)] 1.068 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)] 1.044 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)] 0.933 2 DAX1_HUMAN nil 0.887 4 TY3H_HUMAN Tyrosine 3-monooxygenase (EC 1.14.16.2) (Tyrosine 3-hydroxylase) (TH) 0.885 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) 0.656 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)] 0.573 4 ATTY_HUMAN Tyrosine aminotransferase (TAT) (EC 2.6.1.5) (L-tyrosine:2-oxoglutarate aminotransferase) 0.542 1 Q6IAV9_HUMAN nil 0.542 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) 0.542 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) 0.542 2 AT2L2_HUMAN Alanine--glyoxylate aminotransferase 2-like 2 (EC 2.6.1.-) 0.542 1 Q59HE2_HUMAN Ornithine aminotransferase variant (Fragment) 0.542 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] 0.509 4 AATC_HUMAN Aspartate aminotransferase, cytoplasmic (EC 2.6.1.1) (Transaminase A) (Glutamate oxaloacetate transaminase 1) 0.509 2 LCB2_HUMAN nil 0.509 2 Q53FL3_HUMAN nil 0.509 1 Q96QU6_HUMAN nil 0.509 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) 0.509 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) 0.509 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) 0.509 1 Q8N6H3_HUMAN Aminolevulinate, delta-, synthase 2 0.509 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) 0.509 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) 0.509 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) #### component 20: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.638 1 SUB330 C(~Br)(~H) 0.494 21 SUB344 C(~C)(~Cl)(~H) 0.493 22 SUB362 C(~Cl)(~H) 0.165 20 SUB26 >= 4 F 0.1 175 SUB288 C-F 0.097 176 SUB24 >= 1 F 0.089 65 SUB364 C(~F)(~F) 0.077 194 SUB295 C-Cl 0.071 198 SUB38 >= 1 Cl 0.069 97 SUB25 >= 2 F 0.069 188 SUB343 C(~C)(~Cl) 0.01 5 SUB361 C(~Cl)(~Cl) # positive weight on protein domain 0.402 1 PF02823 ATP synthase, Delta/Epsilon chain, beta-sandwich domain 0.401 1 PF00146 NADH dehydrogenase 0.266 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.266 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.249 2 PF02254 TrkA-N domain 0.249 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.186 4 PF00689 Cation transporting ATPase, C-terminus 0.186 4 PF00690 Cation transporter/ATPase, N-terminus 0.181 1 PF03530 Calcium-activated SK potassium channel 0.181 1 PF02888 Calmodulin binding domain 0.18 1 PF00631 GGL domain 0.18 1 PF10413 Amino terminal of the G-protein receptor rhodopsin 0.164 5 PF00122 E1-E2 ATPase 0.147 2 PF00191 Annexin 0.146 2 PF02214 K+ channel tetramerisation domain 0.146 6 PF00702 haloacid dehalogenase-like hydrolase 0.142 4 PF00194 Eukaryotic-type carbonic anhydrase 0.123 7 PF01007 Inward rectifier potassium channel 0.12 9 PF10613 Ligated ion channel L-glutamate- and glycine-binding site 0.086 29 PF00520 Ion transport protein 0.085 2 PF00273 Serum albumin family 0.084 1 PF12497 Estrogen receptor beta 0.08 4 PF07885 Ion channel 0.07 18 PF00060 Ligand-gated ion channel 0.065 3 PF08403 Amino acid permease N-terminal 0.062 1 PF02155 Glucocorticoid receptor 0.056 1 PF02159 Oestrogen receptor 0.05 31 PF01094 Receptor family ligand binding region 0.035 1 PF08377 MAP2/Tau projection domain 0.035 1 PF00418 Tau and MAP protein, tubulin-binding repeat 0.034 8 PF00079 Serpin (serine protease inhibitor), 0.033 1 PF06464 DMAP1-binding Domain 0.033 3 PF02852 Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain 0.033 1 PF01426 BAH domain 0.033 1 PF02008 CXXC zinc finger domain 0.025 4 PF00070 Pyridine nucleotide-disulphide oxidoreductase 0.021 5 PF07992 Pyridine nucleotide-disulphide oxidoreductase 0.019 14 PF00324 Amino acid permease 0.017 2 PF00145 C-5 cytosine-specific DNA methylase 0.014 3 PF00111 2Fe-2S iron-sulfur cluster binding domain 0.013 3 PF00462 Glutaredoxin 0.012 4 PF00173 Cytochrome b5-like Heme/Steroid binding domain 0.008 1 PF00576 HIUase/Transthyretin family 0.007 3 PF00102 Protein-tyrosine phosphatase 0.007 4 PF00254 FKBP-type peptidyl-prolyl cis-trans isomerase 0.005 26 PF00105 Zinc finger, C4 type (two domains), 0.005 2 PF02544 3-oxo-5-alpha-steroid 4-dehydrogenase 0.005 1 PF01735 Lysophospholipase catalytic domain 0.004 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.004 1 PF02166 Androgen receptor 0.004 1 PF08070 DTHCT (NUC029), region 0.004 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.004 1 PF03073 TspO/MBR family 0.004 1 PF00204 DNA gyrase B 0.001 1 PF00303 Thymidylate synthase # high scoring drugs 40.155 14 3562 2-bromo-2-chloro-1,1,1-trifluoro-ethane 14.242 8 3226 2-chloro-1-(difluoromethoxy)-1,1,2-trifluoro-ethane 14.242 7 3763 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane 11.395 8 4116 2,2-dichloro-1,1-difluoro-1-methoxy-ethane 10.598 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 10.29 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 9.806 1 298 2,2-dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide 9.806 6 5560 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 9.806 3 4211 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene 9.661 1 104799 1-(2-chloroethyl)-3-(1-diethoxyphosphorylethyl)-1-nitroso-urea 9.661 1 2578 1,3-bis(2-chloroethyl)-1-nitroso-urea 9.616 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 9.616 1 4768 N-benzyl-N-(2-chloroethyl)-1-phenoxy-propan-2-amine 9.616 6 4121 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 9.616 1 3005573 2-[4-[(Z)-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]-N,N-dimethyl-ethanamine 9.616 1 3690 N,2-bis(2-chloroethyl)-1-oxo-6-oxa-2-aza-1l^{5}-phosphacyclohexan-1-amine 9.616 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 9.616 1 6447131 ecrolimus 9.616 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 9.616 9 3281 1-chloro-3-ethyl-pent-1-en-4-yn-3-ol 9.616 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 4.71 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 4.291 7 42113 2-(difluoromethoxy)-1,1,1,2-tetrafluoro-ethane 4.172 7 5206 1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane 3.443 1 4999 7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepine-2-thione 2.734 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 2.734 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 2.734 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 2.734 1 4369359 (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one 2.734 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 2.734 3 56069 (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-propanamide 2.734 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 2.734 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 2.734 1 446662 [[7-[difluoro(phosphono)methyl]-2-naphthyl]-difluoro-methyl]phosphonic acid 2.734 1 446665 [[4-[4-[4-[difluoro(phosphono)methyl]phenyl]butyl]phenyl]-difluoro-methyl]phosphonic acid 2.734 1 3356 N-(2-piperidylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide 2.734 1 448024 [[4-[2-(benzotriazol-1-yl)-2-(3,4-difluorophenyl)-3-[4-[difluoro(phosphono)methyl]phenyl]propyl]phenyl]-difluoro-methyl]phosphonic acid 2.734 1 4046 [2,8-bis(trifluoromethyl)-4-quinolyl]-(2-piperidyl)methanol 2.247 1 657081 2,3,5,6-tetrafluoro-4-methoxy-benzamide 2.247 1 445770 N-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-sulfamoyl-benzamide 1.843 1 37393 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol 1.843 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 1.843 1 447905 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetic acid 1.843 1 4870 6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 1.843 2 31640 7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one 1.843 3 216239 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-pyridine-2-carboxamide 1.777 1 3385 5-fluoro-1H-pyrimidine-2,4-dione 1.451 6 24015 potassium chloride 1.356 1 4630909 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one 1.356 1 447725 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(4-piperidyl)-3,4-dihydroquinolin-2-one 1.222 6 24083 magnesium sulfate 1.222 2 6860 methylmercury(1+) 1.222 0 24485 diiodomercury 1.222 5 284 formic acid 1.222 3 5359268 aluminum 1.222 1 888 magnesium(2+) 1.222 11 518740 2,4,5-trioxa-1,3-diarsabicyclo[1.1.1]pentane 1.222 1 1003 dihydrogen phosphate 1.222 1 9864 cyanamide 1.222 1 4995 [hydroxy(oxido)phosphoryl] hydrogen phosphate 1.222 1 145068 nitric oxide 1.222 5 28486 lithium(1+) 1.222 2 974 oxamic acid 1.222 3 971 oxalic acid 1.222 1 9257 1H-1,2,4-triazole 1.176 2 77022 4-iodo-1H-pyrazole 1.176 1 448650 4-oxo-1,2,5-oxadiazole-3-carboxylic acid 1.176 1 10132 2-oxopropanedioic acid 1.148 1 11963622 iron(4+); nitroxyl anion; pentacyanide 1.134 1 444695 (4S)-5-amino-4-[[6-[difluoro(phosphono)methyl]naphthalene-2-carbonyl]amino]-5-oxo-pentanoic acid 1.134 1 447958 4-(2,4-dimethylthiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine 1.134 2 3899 5-methyl-N-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxamide 1.134 1 4488 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid 1.134 1 445155 2-[2-(trifluoromethyl)anilino]benzoic acid 1.134 5 17012 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol 1.134 1 1550 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide 1.134 2 3371 2-[3-(trifluoromethyl)anilino]benzoic acid 1.134 1 156419 N-[(1R)-1-(1-naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine 1.134 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 1.134 2 3372 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol 1.134 1 3337 N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine 1.134 1 447721 4-[3-methyl-2-(4-piperidyl)-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine 1.134 6 3647 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1.134 1 3404 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine 1.134 1 6256 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione 1.134 5 2315 3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1.134 1 115355 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione 1.134 2 4493 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione 1.134 1 448768 2-[2-oxo-2-(1-piperidyl)ethyl]sulfanyl-6-(trifluoromethyl)-1H-pyrimidin-4-one 1.134 1 3883 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfinyl]-1H-benzimidazole 1.134 1 3397 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide 1.134 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 1.134 2 2662 4-[5-(p-tolyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide 1.134 1 4310 10-[3-(trifluoromethyl)phenyl]phenoxazine-4,6-dicarboxylic acid 1.134 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 1.134 4 5568 N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine 1.134 3 60750 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one 1.134 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 1.134 3 4679 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole 1.134 1 60921 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-imidazole-4-carboxamide # high scoring proteins 15.073 6 ATPD_HUMAN ATP synthase subunit delta, mitochondrial (F-ATPase delta subunit) 15.038 3 KCNN4_HUMAN Intermediate conductance calcium-activated potassium channel protein 4 (SKCa 4) (SKCa4) (SK4) (KCa3.1) (KCa4) (IKCa1) (IK1) (Putative Gardos channel) 15.022 7 NU1M_HUMAN NADH-ubiquinone oxidoreductase chain 1 (EC 1.6.5.3) (NADH dehydrogenase subunit 1) 13.813 1 Q5SQR9_HUMAN nil 13.813 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) 11.949 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 11.949 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 11.949 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) 10.064 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 6.644 1 GBG2_HUMAN Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2 (G gamma-I) 6.524 1 OPSD_HUMAN Rhodopsin (Opsin-2) 4.361 6 ACH10_HUMAN Neuronal acetylcholine receptor subunit alpha-10 (Nicotinic acetylcholine receptor subunit alpha-10) (NACHR alpha-10) 4.361 7 GBRA5_HUMAN Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A) receptor subunit alpha-5) 4.361 8 GBRA3_HUMAN Gamma-aminobutyric acid receptor subunit alpha-3 (GABA(A) receptor subunit alpha-3) 4.361 2 ACHA7_HUMAN Neuronal acetylcholine receptor subunit alpha-7 4.361 2 ACHA4_HUMAN Neuronal acetylcholine receptor subunit alpha-4 4.361 1 GLRA3_HUMAN Glycine receptor subunit alpha-3 4.361 1 ACHB2_HUMAN Neuronal acetylcholine receptor subunit beta-2 4.361 1 GBRR1_HUMAN Gamma-aminobutyric acid receptor subunit rho-1 (GABA(A) receptor subunit rho-1) 4.361 46 GBRA1_HUMAN Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) receptor subunit alpha-1) 4.361 7 GBRA4_HUMAN Gamma-aminobutyric acid receptor subunit alpha-4 (GABA(A) receptor subunit alpha-4) 4.361 4 GBRB1_HUMAN Gamma-aminobutyric acid receptor subunit beta-1 (GABA(A) receptor subunit beta-1) 4.361 18 ACHA2_HUMAN Neuronal acetylcholine receptor subunit alpha-2 4.361 9 GLRA1_HUMAN Glycine receptor subunit alpha-1 (Glycine receptor 48 kDa subunit) (Glycine receptor strychnine-binding subunit) 4.361 2 GLRA2_HUMAN Glycine receptor subunit alpha-2 4.361 4 GBRB2_HUMAN Gamma-aminobutyric acid receptor subunit beta-2 (GABA(A) receptor subunit beta-2) 4.361 1 ACHA9_HUMAN Neuronal acetylcholine receptor subunit alpha-9 (Nicotinic acetylcholine receptor subunit alpha-9) (NACHR alpha-9) 4.361 1 GLRB_HUMAN Glycine receptor subunit beta (Glycine receptor 58 kDa subunit) 4.361 7 GBRA6_HUMAN Gamma-aminobutyric acid receptor subunit alpha-6 (GABA(A) receptor subunit alpha-6) 4.361 10 GBRA2_HUMAN Gamma-aminobutyric acid receptor subunit alpha-2 (GABA(A) receptor subunit alpha-2) 4.361 4 GBRB3_HUMAN Gamma-aminobutyric acid receptor subunit beta-3 (GABA(A) receptor subunit beta-3) 4.333 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) 4.333 1 KCNC4_HUMAN Potassium voltage-gated channel subfamily C member 4 (Voltage-gated potassium channel subunit Kv3.4) (KSHIIIC) 4.05 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) 3.756 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) 3.756 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 3.064 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 2.601 1 AT8A1_HUMAN Probable phospholipid-transporting ATPase IA (EC 3.6.3.1) (Chromaffin granule ATPase II) (ATPase class I type 8A member 1) 2.503 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) 2.503 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 2.503 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 2.503 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 2.502 1 MAP2_HUMAN Microtubule-associated protein 2 (MAP-2) 2.305 1 GRIK5_HUMAN Glutamate receptor, ionotropic kainate 5 (Glutamate receptor KA-2) (KA2) (Excitatory amino acid receptor 2) (EAA2) 2.305 1 GRIK2_HUMAN Glutamate receptor, ionotropic kainate 2 (Glutamate receptor 6) (GluR-6) (GluR6) (Excitatory amino acid receptor 4) (EAA4) 2.305 1 GRIA2_HUMAN Glutamate receptor 2 (GluR-2) (GluR-B) (GluR-K2) (Glutamate receptor ionotropic, AMPA 2) (AMPA-selective glutamate receptor 2) 2.305 2 GRIK1_HUMAN Glutamate receptor, ionotropic kainate 1 (Glutamate receptor 5) (GluR-5) (GluR5) (Excitatory amino acid receptor 3) (EAA3) 2.305 1 GRIK3_HUMAN Glutamate receptor, ionotropic kainate 3 (Glutamate receptor 7) (GluR-7) (GluR7) (Excitatory amino acid receptor 5) (EAA5) 2.305 7 GRIA1_HUMAN Glutamate receptor 1 (GluR-1) (GluR-A) (GluR-K1) (Glutamate receptor ionotropic, AMPA 1) (AMPA-selective glutamate receptor 1) 2.305 1 GRIK4_HUMAN Glutamate receptor, ionotropic kainate 4 (Glutamate receptor KA-1) (KA1) (Excitatory amino acid receptor 1) (EAA1) 2.305 1 GRIA3_HUMAN Glutamate receptor 3 (GluR-3) (GluR-C) (GluR-K3) (Glutamate receptor ionotropic, AMPA 3) (AMPA-selective glutamate receptor 3) 2.305 1 GRIA4_HUMAN Glutamate receptor 4 (GluR-4) (GluR4) (GluR-D) (Glutamate receptor ionotropic, AMPA 4) (AMPA-selective glutamate receptor 4) 2.22 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 2.086 59 ALBU_HUMAN Serum albumin 2.086 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 2.081 3 PLPP_HUMAN Pyridoxal phosphate phosphatase (PLP phosphatase) (EC 3.1.3.74) 2.081 2 HYES_HUMAN Epoxide hydrolase 2 (EC 3.3.2.10) (Soluble epoxide hydrolase) (SEH) (Epoxide hydratase) (Cytosolic epoxide hydrolase) (CEH) 1.988 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 1.655 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) 1.583 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) 1.583 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) 1.583 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) 1.583 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) 1.583 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) 1.583 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) 1.583 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) 1.436 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 1.436 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 1.436 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 1.363 10 GSHR_HUMAN Glutathione reductase, mitochondrial (GRase) (GR) (EC 1.8.1.7) 1.363 1 DLDH_HUMAN Dihydrolipoyl dehydrogenase, mitochondrial (EC 1.8.1.4) (Dihydrolipoamide dehydrogenase) (Glycine cleavage system L protein) 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 KCNK1_HUMAN Potassium channel subfamily K member 1 (Inward rectifying potassium channel protein TWIK-1) (Potassium channel KCNO1) 1.327 2 KCNK6_HUMAN Potassium channel subfamily K member 6 (Inward rectifying potassium channel protein TWIK-2) (TWIK-originated similarity sequence) 0.675 6 NMDE1_HUMAN Glutamate [NMDA] receptor subunit epsilon-1 (N-methyl D-aspartate receptor subtype 2A) (NMDAR2A) (NR2A) (hNR2A) 0.675 4 NMDZ1_HUMAN Glutamate [NMDA] receptor subunit zeta-1 (N-methyl-D-aspartate receptor subunit NR1) (NMD-R1) 0.675 4 NMDE4_HUMAN Glutamate [NMDA] receptor subunit epsilon-4 (N-methyl D-aspartate receptor subtype 2D) (NMDAR2D) (NR2D) (EB11) 0.675 4 NMDE3_HUMAN Glutamate [NMDA] receptor subunit epsilon-3 (N-methyl D-aspartate receptor subtype 2C) (NMDAR2C) (NR2C) 0.675 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) 0.675 1 GRID1_HUMAN Glutamate receptor delta-1 subunit (GluR delta-1 subunit) 0.675 1 GRID2_HUMAN Glutamate receptor delta-2 subunit (GluR delta-2 subunit) 0.643 1 AIFM1_HUMAN Apoptosis-inducing factor 1, mitochondrial (EC 1.-.-.-) (Programmed cell death protein 8) 0.418 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) 0.418 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) 0.418 1 TRPM8_HUMAN Transient receptor potential cation channel subfamily M member 8 (Long transient receptor potential channel 6) (LTrpC-6) (LTrpC6) (Transient receptor potential p8) (Trp-p8) 0.418 3 CAC1I_HUMAN Voltage-dependent T-type calcium channel subunit alpha-1I (Voltage-gated calcium channel subunit alpha Cav3.3) (Ca(v)3.3) 0.418 8 CAC1G_HUMAN Voltage-dependent T-type calcium channel subunit alpha-1G (Voltage-gated calcium channel subunit alpha Cav3.1) (Cav3.1c) (NBR13) 0.418 1 CAC1F_HUMAN Voltage-dependent L-type calcium channel subunit alpha-1F (Voltage-gated calcium channel subunit alpha Cav1.4) 0.418 1 RYR1_HUMAN Ryanodine receptor 1 (RYR-1) (RyR1) (Skeletal muscle-type ryanodine receptor) (Skeletal muscle calcium release channel) 0.418 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) 0.418 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) 0.418 2 CAC1H_HUMAN Voltage-dependent T-type calcium channel subunit alpha-1H (Voltage-gated calcium channel subunit alpha Cav3.2) (Low-voltage-activated calcium channel alpha1 3.2 subunit) 0.418 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) 0.418 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) 0.418 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) 0.418 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) 0.418 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) 0.418 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) 0.382 1 TRPA1_HUMAN Transient receptor potential cation channel subfamily A member 1 (Ankyrin-like with transmembrane domains protein 1) (Transformation-sensitive protein p120) 0.329 4 NMD3B_HUMAN Glutamate [NMDA] receptor subunit 3B (N-methyl-D-aspartate receptor subtype 3B) (NMDAR3B) (NR3B) #### component 21: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.593 474 SUB672 O=C-C=C-C 0.45 544 SUB554 O=C-C=C 0.381 679 SUB705 O=C-C-C-C-C-C-C 0.349 730 SUB693 O=C-C-C-C-C-C 0.32 384 SUB673 O=C-C=C-[#1] 0.18 324 SUB624 O=C-C:C-C 0.159 359 SUB494 O=C-C:C 0.137 411 SUB598 O=C-C-C:C # positive weight on protein domain 0.369 4 PF03098 Animal haem peroxidase 0.368 1 PF08070 DTHCT (NUC029), region 0.368 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.368 1 PF00204 DNA gyrase B 0.209 2 PF00191 Annexin 0.184 1 PF02155 Glucocorticoid receptor 0.172 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.155 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.154 26 PF00105 Zinc finger, C4 type (two domains), 0.152 2 PF00273 Serum albumin family 0.132 3 PF00102 Protein-tyrosine phosphatase 0.104 2 PF07884 Vitamin K epoxide reductase family 0.069 1 PF01735 Lysophospholipase catalytic domain 0.065 13 PF00005 ABC transporter 0.062 8 PF06512 Sodium ion transport-associated 0.058 1 PF02161 Progesterone receptor 0.052 2 PF02525 Flavodoxin-like fold 0.049 1 PF00576 HIUase/Transthyretin family 0.048 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.048 8 PF00079 Serpin (serine protease inhibitor), 0.047 1 PF01268 Formate--tetrahydrofolate ligase 0.046 8 PF00464 Serine hydroxymethyltransferase 0.045 10 PF00664 ABC transporter transmembrane region 0.045 1 PF02166 Androgen receptor 0.043 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.043 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.043 1 PF09396 Thrombin light chain 0.037 6 PF00051 Kringle domain 0.037 27 PF00089 Trypsin 0.033 1 PF00554 Rel homology domain (RHD), 0.031 1 PF00644 Poly(ADP-ribose), polymerase catalytic domain 0.031 1 PF02877 Poly(ADP-ribose), polymerase, regulatory domain 0.031 1 PF05406 WGR domain 0.031 1 PF08063 PADR1 (NUC008), domain 0.031 1 PF00533 BRCA1 C Terminus (BRCT), domain 0.028 2 PF01061 ABC-2 type transporter 0.027 4 PF00551 Formyl transferase 0.027 3 PF08403 Amino acid permease N-terminal 0.025 2 PF00645 Poly(ADP-ribose), polymerase and DNA-Ligase Zn-finger region 0.024 2 PF11825 Protein of unknown function (DUF3345), 0.023 18 PF00017 SH2 domain 0.021 2 PF01571 Aminomethyltransferase folate-binding domain 0.021 2 PF08669 Glycine cleavage T-protein C-terminal barrel domain 0.014 2 PF02844 Phosphoribosylglycinamide synthetase, N domain 0.014 2 PF02843 Phosphoribosylglycinamide synthetase, C domain 0.014 11 PF00018 SH3 domain 0.014 2 PF01071 Phosphoribosylglycinamide synthetase, ATP-grasp (A), domain 0.012 3 PF00531 Death domain 0.012 3 PF02219 Methylenetetrahydrofolate reductase 0.011 16 PF00282 Pyridoxal-dependent decarboxylase conserved domain 0.008 4 PF00229 TNF(Tumour Necrosis Factor), family 0.008 3 PF00183 Hsp90 protein 0.006 2 PF02544 3-oxo-5-alpha-steroid 4-dehydrogenase 0.005 4 PF01467 Cytidylyltransferase 0.003 2 PF02911 Formyl transferase, C-terminal domain 0.003 5 PF00343 Carbohydrate phosphorylase 0.003 2 PF03024 Folate receptor family 0.002 6 PF00248 Aldo/keto reductase family 0.001 2 PF01180 Dihydroorotate dehydrogenase # high scoring drugs 4.254 1 448008 2-chloro-5-[[4-(3-chlorophenyl)-2,5-dioxo-pyrrol-3-yl]amino]benzoic acid 4.254 1 2329 4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid 4.254 1 60921 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-imidazole-4-carboxamide 4.254 1 445840 1-[(9bR)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-(2-pyridyl)urea 4.254 1 445770 N-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-sulfamoyl-benzamide 4.254 1 3022 dibenzofuran-4,6-dicarboxylic acid 4.254 1 2144 N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-sulfamoyl-benzamide 4.254 3 9908 2-hydroxy-3-(1-phenylpropyl)chromen-4-one 4.254 1 449096 4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid 4.254 2 108143 4-[(1,1,4,4-tetramethyltetralin-6-yl)carbamoyl]benzoic acid 4.254 0 77992 (6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide 4.254 1 4935 2-diethylaminoethyl 3-amino-4-propoxy-benzoate 4.254 5 5291 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide 4.254 2 16682734 3,5-dioxa-4l^{2}-bismabicyclo[4.4.0]deca-1(10),6,8-trien-2-one hydrate 4.254 1 4470566 1ft4 4.254 3 653 2-hydroxy-3-[(2-hydroxy-4-oxo-chromen-3-yl)methyl]chromen-4-one 4.254 4 2161 2-amino-7-isopropyl-5-oxo-chromeno[2,3-b]pyridine-3-carboxylic acid 4.254 4 448991 2-chloro-4-[[2-[[(1R)-1-(hydroxymethyl)-2-methyl-propyl]amino]-9-isopropyl-purin-6-yl]amino]benzoic acid 4.254 1 5355 N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoyl-benzamide 4.254 1 1387 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide 4.254 2 3826 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid 4.254 4 3825 2-(3-benzoylphenyl)propanoic acid 4.254 1 448535 5-bromo-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluoro-2-(2-fluoro-4-iodo-anilino)benzamide 4.254 2 3715 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid 4.254 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 4.254 1 447392 2-[[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-1-naphthyl]-oxalo-amino]benzoic acid 4.254 1 40158 Unknown 4.254 1 3356 N-(2-piperidylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide 4.254 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 4.254 1 2541 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid 4.254 1 5287429 5-[[4-[[(1S)-1-acetyl-3-hydroxy-3-oxo-propyl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxy-benzoic acid 4.254 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 4.254 1 4290 N-[(2-fluorophenyl)methyl]-4-sulfamoyl-benzamide 4.254 1 4288 N-[(2,6-difluorophenyl)methyl]-4-sulfamoyl-benzamide 4.254 2 208908 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine 4.254 3 5359 2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid 4.254 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 4.254 4 8612 2-diethylaminoethyl 4-amino-2-chloro-benzoate 4.254 1 4369496 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide 4.254 1 54575 (2R)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 4.254 2 656932 [(1R)-2-[3-[methyl-[1-(naphthalene-2-carbonyl)-4-piperidyl]carbamoyl]-2-naphthyl]-1-(1-naphthyl)-2-oxo-ethyl]phosphonic acid 4.254 1 2732 2-chloro-5-(1-hydroxy-3-oxo-isoindolin-1-yl)benzenesulfonamide 4.254 1 48033 4-methoxy-N-[2-[1-methyl-2-(1-piperidyl)ethyl]phenyl]benzamide 4.254 1 1667 5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methyl-indole-4,7-dione 4.254 4 3869 2-hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenyl-propyl)amino]ethyl]benzamide 4.254 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 4.254 1 3152 2-[(1-benzyl-4-piperidyl)methyl]-5,6-dimethoxy-indan-1-one 4.254 1 448605 N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide 4.254 3 5426 2-(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione 4.254 1 5280452 (3E)-3-[hydroxy-(2-pyridylamino)methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 4.254 2 2764 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 4.254 1 1978 N-[3-acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]butanamide 4.254 1 446242 4-sulfamoyl-N-[(3,4,5-trifluorophenyl)methyl]benzamide 4.254 1 4369477 2-(3,5-dichloro-4-hydroxyperoxy-anilino)benzoic acid 4.254 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 4.254 1 445155 2-[2-(trifluoromethyl)anilino]benzoic acid 4.254 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 4.254 1 657108 5-chloro-N-[2-[cyclopentyl(2-hydroxyethyl)amino]-2-oxo-ethyl]-1H-indole-2-carboxamide 4.254 10 5760 methyl (2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate 4.254 1 446241 4-sulfamoyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide 4.254 1 6102812 2-[5-[3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propoxy]indol-1-yl]acetic acid 4.254 2 5381226 ampicin 4.254 1 446240 4-sulfamoyl-N-[(2,3,4-trifluorophenyl)methyl]benzamide 4.254 3 10180 1-(2-diethylaminoethylamino)-4-methyl-thioxanthen-9-one 4.254 1 444732 (2E,4E,6R)-7-(4-dimethylaminophenyl)-4,6-dimethyl-7-oxo-hepta-2,4-dienehydroxamic acid 4.254 1 65999 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-benzimidazol-1-yl]methyl]phenyl]benzoic acid 4.254 1 5287459 3-carbamoyl-5-(4-phenylphenyl)benzoic acid 4.254 1 5494439 (2S)-N-(4-guanidinobutyl)-1-[(2S)-4-methyl-2-[(4-nitrobenzoyl)amino]pentanoyl]pyrrolidine-2-carboxamide 4.254 1 445076 (2S)-2-[[4-[(2,5-diamino-4-oxo-1H-pyrimidin-6-yl)carbamoylamino]benzoyl]amino]pentanedioic acid 4.254 1 53708 4-methyl-5-(4-methylsulfanylbenzoyl)-1,3-dihydroimidazol-2-one 4.254 1 35330 [5-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-(4-methylbenzoyl)oxy-phenyl] 4-methylbenzoate 4.254 3 243 benzoic acid 4.254 4 39042 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methyl-propanoic acid 4.254 1 4235 4-chloro-N-(2-morpholinoethyl)benzamide 4.254 1 444412 (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid 4.254 1 448942 (3R)-3-phenyl-3-[[4-[4-(4-pyridyl)phenyl]thiophene-2-carbonyl]amino]propanoic acid 4.254 1 2605 6-(1,1,4,4-tetramethyltetralin-6-carbonyl)naphthalene-2-carboxylic acid 4.254 19 91443 (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 4.254 1 657038 3-(4-chlorophenyl)quinoxaline-5-carboxamide 4.254 1 5496599 N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoyl-benzamide 4.254 1 2337 ethyl 4-aminobenzoate 4.254 1 4614 3-(4,5-diphenyloxazol-2-yl)propanoic acid 4.254 2 4168 4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxy-benzamide 4.254 1 447837 2-[4-[(2S)-2-(carboxyamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-N-oxalo-anilino]benzoic acid 4.254 2 126941 (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid 4.254 1 82146 4-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)vinyl]benzoic acid 4.254 1 115355 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione 4.254 1 448573 5-fluoro-N-(2-sulfanylethyl)-1H-indole-2-carboxamide 4.254 2 444 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one 4.254 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 4.254 2 6335412 (3Z)-3-[[4-(2-carboxyethylcarbamoyl)phenyl]hydrazono]-6-oxo-cyclohexa-1,4-diene-1-carboxylic acid 4.254 5 6037 (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 4.254 2 4044 2-(2,3-dimethylanilino)benzoic acid 4.254 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 4.254 1 4347 N-benzyl-4-sulfamoyl-benzamide 4.254 4 3278 2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid 4.254 1 4310 10-[3-(trifluoromethyl)phenyl]phenoxazine-4,6-dicarboxylic acid 4.254 1 39391 2-vinylbenzaldehyde 4.254 2 3371 2-[3-(trifluoromethyl)anilino]benzoic acid 4.254 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 # high scoring proteins 44.818 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 9.233 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 6.966 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 6.966 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 6.966 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) 6.966 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) 6.528 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) 5.574 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) 5.574 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 4.474 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 4.037 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)] 4.025 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 4.025 59 ALBU_HUMAN Serum albumin 3.982 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 3.096 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] 3.049 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) 3.047 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 3.047 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 3.047 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) 2.903 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 2.903 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 2.88 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 2.84 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 2.84 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 2.74 2 VKORL_HUMAN Vitamin K epoxide reductase complex subunit 1-like protein 1 (VKORC1-like protein 1) 2.74 6 VKOR1_HUMAN Vitamin K epoxide reductase complex subunit 1 (EC 1.1.4.1) (Vitamin K1 2,3-epoxide reductase subunit 1) 2.585 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)] 2.256 6 RARG1_HUMAN nil 2.256 1 THB2_HUMAN nil 2.256 8 RXRB_HUMAN Retinoic acid receptor RXR-beta (Retinoid X receptor beta) (Nuclear receptor subfamily 2 group B member 2) 2.256 1 ERR3_HUMAN Estrogen-related receptor gamma (Estrogen receptor-related protein 3) (ERR gamma-2) (Nuclear receptor subfamily 3 group B member 3) 2.256 7 RARB_HUMAN Retinoic acid receptor beta (RAR-beta) (Nuclear receptor subfamily 1 group B member 2) (RAR-epsilon) (HBV-activated protein) 2.256 8 THB1_HUMAN nil 2.256 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) 2.256 9 VDR_HUMAN Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily 1 group I member 1) 2.256 6 PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group C member 3) 2.256 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) 2.256 1 HNF4G_HUMAN Hepatocyte nuclear factor 4-gamma (HNF-4-gamma) (Nuclear receptor subfamily 2 group A member 2) 2.256 6 PXR_HUMAN nil 2.256 6 MCR_HUMAN Mineralocorticoid receptor (MR) (Nuclear receptor subfamily 3 group C member 2) 2.256 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) 2.256 10 RARG2_HUMAN nil 2.256 7 PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (PPAR-alpha) (Nuclear receptor subfamily 1 group C member 1) 2.256 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) 2.256 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) 2.256 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 2.256 7 RARA_HUMAN Retinoic acid receptor alpha (RAR-alpha) (Nuclear receptor subfamily 1 group B member 1) 2.255 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)] 1.811 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 1.577 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)] 1.577 1 O14659_HUMAN nil 1.449 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] 1.385 1 ABCG1_HUMAN ATP-binding cassette sub-family G member 1 (ATP-binding cassette transporter 8) (White protein homolog) 1.385 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) 1.344 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) 1.344 4 NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (EC 1.10.99.2) (NRH dehydrogenase [quinone] 2) (NRH:quinone oxidoreductase 2) (Quinone reductase 2) (QR2) 1.22 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 1.179 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) 1.179 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) 1.179 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 1.179 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) 1.179 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) 1.179 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) 1.179 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 1.179 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) 1.179 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 1.179 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 1.098 2 DAX1_HUMAN nil 1.073 3 GCST_HUMAN Aminomethyltransferase, mitochondrial (EC 2.1.2.10) (Glycine cleavage system T protein) (GCVT) 1.073 1 Q96IG6_HUMAN Aminomethyltransferase (EC 2.1.2.10) (Fragment) 0.912 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] 0.912 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] 0.912 1 PROZ_HUMAN Vitamin K-dependent protein Z 0.912 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] 0.912 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] 0.791 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] 0.791 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] 0.791 1 APOA_HUMAN Apolipoprotein(a) (Apo(a)) (Lp(a)) (EC 3.4.21.-) 0.791 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] 0.791 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 0.781 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) 0.781 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) 0.781 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) 0.781 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) 0.781 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) 0.781 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) 0.781 14 SC10A_HUMAN nil 0.781 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) 0.641 1 PROS_HUMAN Vitamin K-dependent protein S 0.638 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) 0.624 1 DNL3_HUMAN nil 0.591 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)] 0.591 5 PAI1_HUMAN Plasminogen activator inhibitor 1 (PAI-1) (PAI) (Endothelial plasminogen activator inhibitor) (Serpin E1) 0.591 17 CBG_HUMAN Corticosteroid-binding globulin (CBG) (Transcortin) (Serpin A6) 0.591 2 THBG_HUMAN Thyroxine-binding globulin (T4-binding globulin) (Serpin A7) 0.591 2 HEP2_HUMAN Heparin cofactor 2 (Heparin cofactor II) (HC-II) (Protease inhibitor leuserpin-2) (HLS2) (Serpin D1) 0.591 4 ANT3_HUMAN Antithrombin-III (ATIII) (Serpin C1) 0.591 1 SPB5_HUMAN Serpin B5 (Peptidase inhibitor 5) (PI-5) (Maspin) 0.591 2 A1AT_HUMAN Alpha-1-antitrypsin (Alpha-1 protease inhibitor) (Alpha-1-antiproteinase) (Serpin A1) [Cleaved into: Short peptide from AAT (SPAAT)] 0.569 4 GLYC_HUMAN Serine hydroxymethyltransferase, cytosolic (SHMT) (EC 2.1.2.1) (Serine methylase) (Glycine hydroxymethyltransferase) #### component 22: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.521 418 SUB34 >= 1 S 0.477 387 SUB294 C-S 0.469 366 SUB354 C(~C)(~S) 0.327 222 SUB384 C(~S)(:C) 0.286 220 SUB532 S-C:C-C 0.273 152 SUB306 N-S 0.106 21 SUB480 S-C-S-C 0.065 113 SUB484 N-S-C:C 0.045 99 SUB35 >= 2 S # positive weight on protein domain 0.838 4 PF00194 Eukaryotic-type carbonic anhydrase 0.195 3 PF08403 Amino acid permease N-terminal 0.12 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.12 12 PF03953 Tubulin C-terminal domain 0.115 2 PF02254 TrkA-N domain 0.115 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.105 7 PF01471 Putative peptidoglycan binding domain 0.105 7 PF00045 Hemopexin 0.096 8 PF00413 Matrixin 0.094 7 PF01007 Inward rectifier potassium channel 0.09 14 PF00324 Amino acid permease 0.088 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.082 18 PF00043 Glutathione S-transferase, C-terminal domain 0.082 19 PF02798 Glutathione S-transferase, N-terminal domain 0.076 3 PF00102 Protein-tyrosine phosphatase 0.054 4 PF00690 Cation transporter/ATPase, N-terminus 0.054 4 PF00689 Cation transporting ATPase, C-terminus 0.051 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.046 5 PF00122 E1-E2 ATPase 0.043 3 PF01590 GAF domain 0.038 10 PF00664 ABC transporter transmembrane region 0.035 2 PF00903 Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily 0.034 6 PF00702 haloacid dehalogenase-like hydrolase 0.033 1 PF08983 Domain of unknown function (DUF1856), 0.032 13 PF00005 ABC transporter 0.031 3 PF00156 Phosphoribosyl transferase domain 0.028 2 PF00854 POT family 0.028 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.028 10 PF00255 Glutathione peroxidase 0.027 1 PF09396 Thrombin light chain 0.026 2 PF01770 Reduced folate carrier 0.026 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.026 4 PF00962 Adenosine/AMP deaminase 0.023 1 PF01035 6-O-methylguanine DNA methyltransferase, DNA binding domain 0.023 1 PF02870 6-O-methylguanine DNA methyltransferase, ribonuclease-like domain 0.022 2 PF00438 S-adenosylmethionine synthetase, N-terminal domain 0.022 2 PF02773 S-adenosylmethionine synthetase, C-terminal domain 0.022 2 PF02772 S-adenosylmethionine synthetase, central domain 0.021 4 PF03098 Animal haem peroxidase 0.02 1 PF10397 Adenylosuccinate lyase C-terminus 0.019 2 PF01068 ATP dependent DNA ligase domain 0.019 2 PF04679 ATP dependent DNA ligase C terminal region 0.019 1 PF06387 D1 dopamine receptor-interacting protein (calcyon), 0.015 1 PF12497 Estrogen receptor beta 0.014 5 PF02785 Biotin carboxylase C-terminal domain 0.014 2 PF02803 Thiolase, C-terminal domain 0.014 1 PF11857 Domain of unknown function (DUF3377), 0.014 2 PF00108 Thiolase, N-terminal domain 0.013 3 PF00656 Caspase domain 0.013 4 PF01124 MAPEG family 0.012 1 PF04321 RmlD substrate binding domain 0.012 4 PF08246 Cathepsin propeptide inhibitor domain (I29), 0.012 1 PF00245 Alkaline phosphatase 0.012 1 PF08912 Rho Binding 0.012 1 PF02185 Hr1 repeat 0.012 3 PF08441 Integrin alpha 0.011 3 PF08725 Integrin beta cytoplasmic domain 0.011 4 PF01039 Carboxyl transferase domain 0.011 1 PF00958 GMP synthase C terminal domain 0.011 1 PF01323 DSBA-like thioredoxin domain 0.011 3 PF00167 Fibroblast growth factor 0.011 3 PF02793 Hormone receptor domain 0.011 6 PF00364 Biotin-requiring enzyme 0.011 3 PF00002 7 transmembrane receptor (Secretin family), 0.01 1 PF02060 Slow voltage-gated potassium channel 0.009 6 PF02786 Carbamoyl-phosphate synthase L chain, ATP binding domain 0.009 1 PF01431 Peptidase family M13 0.009 6 PF00289 Carbamoyl-phosphate synthase L chain, N-terminal domain 0.009 1 PF05649 Peptidase family M13 0.009 1 PF04263 Thiamin pyrophosphokinase, catalytic domain 0.008 3 PF02574 Homocysteine S-methyltransferase 0.008 1 PF02038 ATP1G1/PLM/MAT8 family 0.008 2 PF00273 Serum albumin family 0.008 2 PF00206 Lyase 0.007 2 PF00357 Integrin alpha cytoplasmic region 0.006 2 PF08326 Acetyl-CoA carboxylase, central region 0.006 2 PF03099 Biotin/lipoate A/B protein ligase family 0.006 1 PF06617 M-phase inducer phosphatase 0.006 4 PF00362 Integrin, beta chain 0.006 1 PF00581 Rhodanese-like domain 0.006 2 PF01406 tRNA synthetases class I (C), catalytic domain 0.006 2 PF01641 SelR domain 0.006 2 PF09334 tRNA synthetases class I (M), 0.006 4 PF07965 Integrin beta tail domain 0.004 1 PF10420 Cytokine interleukin-12p40 C-terminus 0.004 1 PF02146 Sir2 family 0.004 3 PF02852 Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain 0.004 1 PF00230 Major intrinsic protein 0.004 2 PF01234 NNMT/PNMT/TEMT family 0.004 5 PF00112 Papain family cysteine protease 0.003 2 PF00474 Sodium:solute symporter family 0.003 1 PF01916 Deoxyhypusine synthase 0.002 2 PF08919 F-actin binding 0.002 2 PF05995 Cysteine dioxygenase type I 0.002 1 PF03917 Eukaryotic glutathione synthase, ATP binding domain 0.002 1 PF03199 Eukaryotic glutathione synthase 0.001 2 PF00020 TNFR/NGFR cysteine-rich region 0.001 1 PF01731 Arylesterase 0.001 1 PF00778 DIX domain 0.001 1 PF08499 3"5"-cyclic nucleotide phosphodiesterase N-terminal # high scoring drugs 6.871 1 1604 2-(3-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 6.871 1 5284549 (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 6.871 1 3154 4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 6.871 1 4369102 (4R)-4-(ethylamino)-2-(2-methoxyethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 6.871 1 444612 (4R)-4-hydroxy-2-(4-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 6.871 1 5288859 (4S,6S)-6-methyl-4-(methylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 6.871 1 4369171 2-(3-methoxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 6.871 1 4369101 (4S)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 6.871 1 4316 N2-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide 6.871 1 4369103 (4R)-4-hydroxy-1,1-dioxo-2-(2-thienylmethyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 6.871 1 1514 2-(3-methoxyphenyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 6.871 2 68844 (4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 6.871 1 3013848 (4R)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 6.871 1 4369172 2-(3-hydroxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 6.871 1 449096 4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid 6.601 1 3295 6-ethoxy-1,3-benzothiazole-2-sulfonamide 5.865 5 2315 3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 5.865 5 2720 6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 5.865 1 5287415 (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(methanesulfonamido)pyrrolidine-2-carbohydroxamic acid 5.865 6 4121 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 5.865 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 5.865 5 2343 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 5.865 6 5560 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 5.865 1 5281106 (3E)-3-[hydroxy-[(5-methylthiazol-2-yl)amino]methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 5.865 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 5.865 1 448661 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-(4-sulfamoylphenyl)benzofuran-6-sulfonamide 5.865 1 5289420 O-propyl N-(4-sulfamoylphenyl)carbamothioate 5.865 1 5328 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide 5.865 1 3038 4,5-dichlorobenzene-1,3-disulfonamide 5.865 2 5312154 (3Z)-3-[hydroxy-(2-pyridylamino)methylene]-2-methyl-1,1-dioxo-thieno[2,3-e]thiazin-4-one 5.865 6 3647 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 5.865 1 1759 4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide 5.865 1 4870 6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 5.865 1 1387 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide 5.865 1 5288814 (3R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carbohydroxamic acid 5.865 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 5.865 5 3639 6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 5.666 1 444698 (3R)-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 5.666 1 5288108 (2R)-3-(1H-indol-3-yl)-2-[[4-(4-phenyl-1-piperidyl)phenyl]sulfonylamino]propanoic acid 5.666 1 5289321 (3Z)-3-[(3S)-3-hydroxy-3-methyl-indolin-2-ylidene]-5-[(4-hydroxy-1-piperidyl)sulfonyl]indolin-2-one 5.666 1 445770 N-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-sulfamoyl-benzamide 5.666 1 5289159 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide 5.666 1 446277 N-[(2S)-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide 5.666 2 2662 4-[5-(p-tolyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide 5.666 1 5355 N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoyl-benzamide 5.666 1 446276 N-[(2R)-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide 5.666 1 446275 3,5-difluorobenzenesulfonamide 5.666 1 446274 2,6-difluorobenzenesulfonamide 5.666 1 4290 N-[(2-fluorophenyl)methyl]-4-sulfamoyl-benzamide 5.666 4 3475 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(p-tolylsulfonyl)urea 5.666 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 5.666 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 5.666 1 5287429 5-[[4-[[(1S)-1-acetyl-3-hydroxy-3-oxo-propyl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxy-benzoic acid 5.666 1 2732 2-chloro-5-(1-hydroxy-3-oxo-isoindolin-1-yl)benzenesulfonamide 5.666 1 1758 N-(4-aminobutyl)-4-sulfamoyl-benzamide 5.666 1 119607 4-(5-methyl-3-phenyl-isoxazol-4-yl)benzenesulfonamide 5.666 1 446242 4-sulfamoyl-N-[(3,4,5-trifluorophenyl)methyl]benzamide 5.666 2 3440 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid 5.666 1 446241 4-sulfamoyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide 5.666 1 446240 4-sulfamoyl-N-[(2,3,4-trifluorophenyl)methyl]benzamide 5.666 2 5212 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one 5.666 1 448660 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N,N-dimethyl-benzofuran-6-sulfonamide 5.666 2 3476 4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide 5.666 1 2608 4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide 5.666 1 5496599 N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoyl-benzamide 5.666 1 5289389 benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonyl-piperazine-1-carboxylate 5.666 1 5289531 3-[(2S)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]benzamidine 5.666 1 445010 (2R)-4-(methoxyamino)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carbohydroxamic acid 5.666 1 446165 (2R)-6-methoxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hex-4-ynoic acid 5.666 10 3488 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-benzamide 5.666 1 445018 (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-hexahydropyrimidine-4-carbohydroxamic acid 5.666 1 3478 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide 5.666 1 4347 N-benzyl-4-sulfamoyl-benzamide 5.666 2 5353980 (3E)-6-oxo-3-[[4-(2-pyridylsulfamoyl)phenyl]hydrazono]cyclohexa-1,4-diene-1-carboxylic acid 5.666 1 17134 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide 5.666 1 5226 1,2,3,4-tetrahydroisoquinoline-7-sulfonamide 5.666 1 1989 1-(4-acetylphenyl)sulfonyl-3-cyclohexyl-urea 5.666 1 446237 N-[(4-fluorophenyl)methyl]-4-sulfamoyl-benzamide 5.666 1 446238 N-[(2,4-difluorophenyl)methyl]-4-sulfamoyl-benzamide 5.666 1 4849 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid 5.666 1 41781 1-isopropyl-3-[[4-(3-methylanilino)-3-pyridyl]sulfonyl]urea 5.666 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 5.666 1 446239 N-[(2,5-difluorophenyl)methyl]-4-sulfamoyl-benzamide 5.666 1 120231 4-fluorobenzenesulfonamide 5.666 2 4911 4-(dipropylsulfamoyl)benzoic acid 5.666 6 60854 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-indolin-2-one 5.666 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 5.666 1 1944 2-[[2,6-dimethyl-4-[[2-(o-tolyl)acetyl]amino]phenyl]sulfonylamino]acetic acid 5.666 1 5280452 (3E)-3-[hydroxy-(2-pyridylamino)methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 5.666 1 5288527 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide 5.666 1 5505 1-butyl-3-(p-tolylsulfonyl)urea 5.666 1 5503 1-(azepan-1-yl)-3-(p-tolylsulfonyl)urea 5.666 1 5326879 [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone 5.666 1 9565 N-[5-(2-methoxyethoxy)pyrimidin-2-yl]benzenesulfonamide 5.666 1 193512 (2-amino-5-sulfamoyl-phenyl)mercury 5.666 1 5330608 4-[[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino]benzenesulfonamide 5.666 1 2727 1-(4-chlorophenyl)sulfonyl-3-propyl-urea 5.666 5 2471 3-(butylamino)-4-phenoxy-5-sulfamoyl-benzoic acid 5.666 3 104865 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide 5.666 1 5717 cyclopentyl N-[3-[[2-methoxy-4-(o-tolylsulfonylcarbamoyl)phenyl]methyl]-1-methyl-indol-5-yl]carbamate # high scoring proteins 15.834 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) 15.834 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 15.834 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 15.834 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 6.093 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) 6.093 1 Q5SQR9_HUMAN nil 5.203 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 5.109 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 5.109 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 5.109 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 4.748 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) 4.207 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] 4.207 6 MMP8_HUMAN Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL) 4.207 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] 4.207 7 MMP13_HUMAN Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13) 4.207 6 MMP12_HUMAN Macrophage metalloelastase (MME) (EC 3.4.24.65) (Matrix metalloproteinase-12) (MMP-12) (Macrophage elastase) (ME) (hME) 4.207 14 MMP3_HUMAN Stromelysin-1 (SL-1) (EC 3.4.24.17) (Matrix metalloproteinase-3) (MMP-3) (Transin-1) 3.285 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 3.285 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 3.285 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) 2.547 2 TBB4Q_HUMAN Putative tubulin beta-4q chain 2.547 2 TBAK_HUMAN nil 2.547 2 TBA8_HUMAN Tubulin alpha-8 chain (Alpha-tubulin 8) (Tubulin alpha chain-like 2) 2.547 2 TBA1_HUMAN nil 2.547 2 TBA6_HUMAN nil 2.547 2 TBA2_HUMAN nil 2.547 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 2.547 2 TBB3_HUMAN Tubulin beta-3 chain (Tubulin beta-III) (Tubulin beta-4 chain) 2.547 6 TBB1_HUMAN Tubulin beta-1 chain 2.547 6 TBB2_HUMAN nil 2.547 2 TBA3_HUMAN nil 2.547 2 TBB4_HUMAN Tubulin beta-4 chain (Tubulin 5 beta) 1.67 3 MGMT_HUMAN Methylated-DNA--protein-cysteine methyltransferase (EC 2.1.1.63) (6-O-methylguanine-DNA methyltransferase) (MGMT) (O-6-methylguanine-DNA-alkyltransferase) 1.667 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) 1.667 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) 1.585 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) 1.585 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 1.585 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 1.559 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 1.363 1 GSTA5_HUMAN Glutathione S-transferase A5 (EC 2.5.1.18) (Glutathione S-transferase A5-5) (GST class-alpha member 5) 1.363 1 GSTT1_HUMAN Glutathione S-transferase theta-1 (EC 2.5.1.18) (GST class-theta-1) (Glutathione transferase T1-1) 1.363 1 GSTO1_HUMAN Glutathione S-transferase omega-1 (GSTO-1) (EC 2.5.1.18) 1.363 2 MAAI_HUMAN Maleylacetoacetate isomerase (MAAI) (EC 5.2.1.2) (Glutathione S-transferase zeta 1) (EC 2.5.1.18) (GSTZ1-1) 1.363 8 GSTP1_HUMAN Glutathione S-transferase P (EC 2.5.1.18) (GST class-pi) (GSTP1-1) 1.363 1 GSTM4_HUMAN Glutathione S-transferase Mu 4 (EC 2.5.1.18) (GSTM4-4) (GST class-mu 4) (GST-Mu2) 1.363 1 GSTT2_HUMAN Glutathione S-transferase theta-2 (EC 2.5.1.18) (GST class-theta-2) 1.363 1 Q5TZY3_HUMAN nil 1.363 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) 1.363 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) 1.363 4 GSTM2_HUMAN Glutathione S-transferase Mu 2 (EC 2.5.1.18) (GSTM2-2) (GST class-mu 2) 1.363 1 GSTA3_HUMAN Glutathione S-transferase A3 (EC 2.5.1.18) (Glutathione S-transferase A3-3) (GST class-alpha member 3) 1.363 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) 1.363 1 GSTM5_HUMAN Glutathione S-transferase Mu 5 (EC 2.5.1.18) (GSTM5-5) (GST class-mu 5) 1.363 1 SYV_HUMAN nil 1.363 1 GSTM3_HUMAN Glutathione S-transferase Mu 3 (EC 2.5.1.18) (GSTM3-3) (hGSTM3-3) (GST class-mu 3) 1.363 1 GSTA4_HUMAN Glutathione S-transferase A4 (EC 2.5.1.18) (Glutathione S-transferase A4-4) (GST class-alpha member 4) 1.363 3 PTGD2_HUMAN nil 1.306 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] 1.265 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) 1.265 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) 1.265 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) 1.265 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) 1.265 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) 1.265 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) 1.265 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) 1.2 1 O43923_HUMAN Metalloproteinase 0.938 1 COA1_HUMAN nil 0.938 1 COA2_HUMAN nil 0.931 1 DNL3_HUMAN nil 0.931 1 DNL1_HUMAN nil 0.898 2 PUR8_HUMAN Adenylosuccinate lyase (ASL) (EC 4.3.2.2) (Adenylosuccinase) (ASase) 0.847 10 PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE) 0.847 2 PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) (Cyclic GMP-stimulated phosphodiesterase) (CGS-PDE) (cGSPDE) 0.847 1 PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17) (EC 3.1.4.35) 0.844 6 LGUL_HUMAN Lactoylglutathione lyase (EC 4.4.1.5) (Methylglyoxalase) (Aldoketomutase) (Glyoxalase I) (Glx I) (Ketone-aldehyde mutase) (S-D-lactoylglutathione methylglyoxal lyase) 0.844 1 HPPD_HUMAN 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27) (4-hydroxyphenylpyruvic acid oxidase) (HPPDase) (4HPPD) (HPD) 0.829 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) 0.826 2 CTR2_HUMAN Low affinity cationic amino acid transporter 2 (CAT-2) (CAT2) (Solute carrier family 7 member 2) 0.826 3 CTR3_HUMAN Cationic amino acid transporter 3 (CAT-3) (Cationic amino acid transporter y+) (Solute carrier family 7 member 3) 0.826 2 S12A5_HUMAN Solute carrier family 12 member 5 (Electroneutral potassium-chloride cotransporter 2) (K-Cl cotransporter 2) (hKCC2) (Neuronal K-Cl cotransporter) 0.826 3 LAT2_HUMAN Large neutral amino acids transporter small subunit 2 (L-type amino acid transporter 2) (hLAT2) (Solute carrier family 7 member 8) 0.826 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 0.826 3 CTR4_HUMAN Cationic amino acid transporter 4 (CAT-4) (CAT4) (Solute carrier family 7 member 4) 0.826 3 XCT_HUMAN Cystine/glutamate transporter (Amino acid transport system xc-) (xCT) (Solute carrier family 7 member 11) (Calcium channel blocker resistance protein CCBR1) 0.826 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) 0.826 1 S12A7_HUMAN Solute carrier family 12 member 7 (Electroneutral potassium-chloride cotransporter 4) (K-Cl cotransporter 4) 0.826 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 0.826 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) 0.701 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) 0.701 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) 0.701 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) 0.701 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 0.701 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) 0.701 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 0.701 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) 0.701 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) 0.701 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 0.701 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 0.691 1 AT8A1_HUMAN Probable phospholipid-transporting ATPase IA (EC 3.6.3.1) (Chromaffin granule ATPase II) (ATPase class I type 8A member 1) 0.672 3 S15A1_HUMAN Solute carrier family 15 member 1 (Peptide transporter 1) (Oligopeptide transporter, small intestine isoform) (Intestinal H(+)/peptide cotransporter) #### component 23: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.666 77 SUB389 C(:C)(:N)(:N) 0.412 167 SUB379 C(~N)(:C)(:N) 0.388 165 SUB622 N-C:C:C:N 0.303 179 SUB602 N-C:C:C-N 0.267 117 SUB360 C(~C)(:N)(:N) 0.214 125 SUB261 >= 3 hetero-aromatic rings 0.107 229 SUB573 N:C:N:C 0.088 233 SUB505 N:C:N-C 0.067 240 SUB390 C(:N)(:N) 0.055 259 SUB485 N-C:N:C # positive weight on protein domain 0.563 1 PF00186 Dihydrofolate reductase 0.299 43 PF00069 Protein kinase domain 0.249 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.217 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.195 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.193 2 PF01048 Phosphorylase superfamily 0.191 9 PF00107 Zinc-binding dehydrogenase 0.177 28 PF00106 short chain dehydrogenase 0.164 5 PF00571 CBS domain 0.126 4 PF00962 Adenosine/AMP deaminase 0.118 3 PF00725 3-hydroxyacyl-CoA dehydrogenase, C-terminal domain 0.118 3 PF02737 3-hydroxyacyl-CoA dehydrogenase, NAD binding domain 0.117 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.117 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.117 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.098 16 PF00171 Aldehyde dehydrogenase family 0.08 11 PF00018 SH3 domain 0.078 6 PF00248 Aldo/keto reductase family 0.074 7 PF02866 lactate/malate dehydrogenase, alpha/beta C-terminal domain 0.074 7 PF00056 lactate/malate dehydrogenase, NAD binding domain 0.068 1 PF02223 Thymidylate kinase 0.066 3 PF00156 Phosphoribosyl transferase domain 0.058 18 PF00017 SH2 domain 0.056 5 PF00501 AMP-binding enzyme 0.051 2 PF08919 F-actin binding 0.043 4 PF01467 Cytidylyltransferase 0.034 3 PF00225 Kinesin motor domain 0.033 2 PF02800 Glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain 0.033 4 PF00070 Pyridine nucleotide-disulphide oxidoreductase 0.033 2 PF00044 Glyceraldehyde 3-phosphate dehydrogenase, NAD binding domain 0.029 1 PF08996 DNA Polymerase alpha zinc finger 0.029 1 PF01119 DNA mismatch repair protein, C-terminal domain 0.029 1 PF08676 MutL C terminal dimerisation domain 0.029 1 PF00498 FHA domain 0.029 1 PF03104 DNA polymerase family B, exonuclease domain 0.029 1 PF12423 Kinesin protein 1B 0.029 2 PF01230 HIT domain 0.029 1 PF12473 Kinesin protein 0.029 1 PF00136 DNA polymerase family B 0.028 3 PF00390 Malic enzyme, N-terminal domain 0.028 1 PF00970 Oxidoreductase FAD-binding domain 0.028 1 PF01575 MaoC like domain 0.028 3 PF03949 Malic enzyme, NAD binding domain 0.028 1 PF02036 SCP-2 sterol transfer family 0.026 2 PF05222 Alanine dehydrogenase/PNT, N-terminal domain 0.026 2 PF02812 Glu/Leu/Phe/Val dehydrogenase, dimerisation domain 0.026 2 PF01262 Alanine dehydrogenase/PNT, C-terminal domain 0.026 2 PF00208 Glutamate/Leucine/Phenylalanine/Valine dehydrogenase 0.023 1 PF00400 WD domain, G-beta repeat 0.023 1 PF00931 NB-ARC domain 0.023 1 PF00670 S-adenosyl-L-homocysteine hydrolase, NAD binding domain 0.023 1 PF05221 S-adenosyl-L-homocysteine hydrolase 0.023 1 PF02233 NAD(P), transhydrogenase beta subunit 0.019 3 PF02852 Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain 0.018 1 PF03477 ATP cone domain 0.018 1 PF02867 Ribonucleotide reductase, barrel domain 0.018 1 PF03770 Inositol polyphosphate kinase 0.018 4 PF00180 Isocitrate/isopropylmalate dehydrogenase 0.018 1 PF00317 Ribonucleotide reductase, all-alpha domain 0.017 5 PF07992 Pyridine nucleotide-disulphide oxidoreductase 0.015 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.015 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.008 1 PF01268 Formate--tetrahydrofolate ligase 0.008 4 PF01030 Receptor L domain 0.008 6 PF00858 Amiloride-sensitive sodium channel 0.008 4 PF00757 Furin-like cysteine rich region 0.005 3 PF08515 Transforming growth factor beta type I GS-motif 0.005 3 PF00361 NADH-Ubiquinone/plastoquinone (complex I), , various chains 0.005 3 PF00378 Enoyl-CoA hydratase/isomerase family 0.005 3 PF00676 Dehydrogenase E1 component 0.005 3 PF01064 Activin types I and II receptor domain 0.003 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.002 13 PF00005 ABC transporter 0.001 2 PF01126 Heme oxygenase 0.001 2 PF02525 Flavodoxin-like fold # high scoring drugs 9.355 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 9.355 1 5287610 (1S,2S,5R)-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol 9.355 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 9.355 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 9.355 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 9.355 4 4592 2-[[6-(benzylamino)-9-methyl-purin-2-yl]amino]ethanol 9.355 1 447815 5-methyl-6-[(3,4,5-trimethoxy-N-methyl-anilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 9.355 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 9.355 2 159296 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 9.355 1 91557 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid 9.355 17 6083 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 9.355 1 445940 1-[(2-amino-7H-purin-6-yl)oxy]-3-methyl-butan-2-one 9.355 1 97297 (2R,3R,4S,5R)-2-(4-amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 9.355 2 119182 (2R,3R,4S,5R)-5-(6-amino-2-chloro-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol 9.355 23 6022 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 9.355 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 9.355 1 447229 N6-methyl-N6-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine 9.355 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 9.355 1 439176 (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol 9.355 5 30751 [(2R,3S,4S,5R)-5-(6-amino-2-fluoro-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 9.355 1 446752 5-methyl-6-[(5-quinolylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 9.355 1 456214 (2R)-2-[[6-(3-chloroanilino)-9-isopropyl-purin-2-yl]amino]-3-methyl-butan-1-ol 9.355 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 9.355 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 9.355 31 5957 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 9.355 1 188350 (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol 9.355 1 657095 3-(4-amino-1-tert-butyl-pyrazolo[3,4-d]pyrimidin-3-yl)phenol 9.355 1 168120 [(2R,3S,4R,5R)-5-(6-amino-8-bromo-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 9.355 3 60961 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 9.355 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 9.355 4 5546 6-phenylpteridine-2,4,7-triamine 9.355 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 9.355 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 9.355 1 3543 N2-(4-aminocyclohexyl)-N6-benzyl-9-cyclopentyl-purine-2,6-diamine 9.355 2 126941 (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid 9.355 1 445966 (5R)-5-[(2-amino-7H-purin-6-yl)oxymethyl]pyrrolidin-2-one 9.355 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 9.355 1 5287674 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol; dihydroxy(oxo)tungsten 9.355 1 4564 6-(cyclohexylmethoxy)-7H-purin-2-amine 9.355 1 448965 9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-amine 9.355 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 9.355 1 54369 6-[(2,5-dimethoxyphenyl)methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine 9.355 2 5287975 [(2R,3S,4R,5R)-3,4-dihydroxy-5-(7H-purin-9-ium-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 9.355 2 20279 (2R,3S,5R)-5-(6-amino-2-chloro-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol 9.355 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 9.355 12 2265 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine 9.355 6 34756 [(3S)-3-amino-4-hydroxy-4-oxo-butyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-methyl-sulfonium 9.355 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 9.355 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 9.355 1 447652 N-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]acetamide 9.355 2 440141 [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 9.355 3 190 7H-purin-6-amine 9.355 127 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 9.355 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 9.355 4 439155 (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid 9.355 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 9.355 1 448171 1-tert-butyl-3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-1-ium-4-amine 9.355 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 9.355 3 440317 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] dihydroxyphosphinothioyl hydrogen phosphate 9.355 1 5494414 2-[[[2-[[(1R)-1-(hydroxymethyl)propyl]amino]-9-isopropyl-purin-6-yl]amino]methyl]phenol 9.355 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 9.355 1 444617 N6-[(2,5-dimethoxyphenyl)methyl]-N6-methyl-pyrido[2,3-d]pyrimidine-2,4,6-triamine 9.355 1 5288527 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide 9.355 1 446795 [(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 9.355 4 448991 2-chloro-4-[[2-[[(1R)-1-(hydroxymethyl)-2-methyl-propyl]amino]-9-isopropyl-purin-6-yl]amino]benzoic acid 9.355 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 9.355 1 1400 1-tert-butyl-3-(p-tolyl)pyrazolo[3,4-d]pyrimidin-4-amine 9.355 0 10214 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl sulfo hydrogen phosphate 9.355 1 446753 6-[(Z)-2-(2,5-dimethoxyphenyl)vinyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine 7.745 1 5287990 4-[[5-[(4-aminocyclohexyl)amino]-3-isopropyl-pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethyl-benzenesulfonamide 7.745 2 5719 N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethyl-acetamide 7.745 1 5287989 5-chloro-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine 6.963 1 5289514 4-(4-fluorophenyl)-5-(3-isopropyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxazole 6.106 1 5330608 4-[[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino]benzenesulfonamide 6.106 2 5732 N,N-dimethyl-2-[6-methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-3-yl]acetamide 6.106 1 5289179 [2-amino-6-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-3-yl]-phenyl-methanone 6.106 1 5459373 1-[3-[6-(cyclopropylmethylamino)imidazo[2,1-f]pyridazin-3-yl]phenyl]ethanone 6.011 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 5.154 1 132302 4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethyl-piperazine-1-sulfonamide 5.154 1 60919 2,4-dimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one 5.154 1 448436 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine 5.154 3 104865 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide 5.154 3 1130 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol 5.154 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 4.909 2 208908 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine 4.909 5 3108 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(1-piperidyl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol 4.909 1 57469 1-isobutylimidazo[4,5-c]quinolin-4-amine 4.909 1 447199 (2S,3R,4S,5R)-2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 4.909 3 4893 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2-furyl)methanone 4.909 1 5327131 5-(3-bromophenyl)-N-(4-pyridylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine 4.909 1 446609 (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol 4.909 1 445967 4-(cyclohexylmethoxy)-1H-imidazo[4,5-c]pyridin-6-amine 4.569 1 5326879 [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone 4.052 1 17134 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide 4.052 0 24466 5-(3,4-dichlorophenyl)-6-methyl-pyrimidine-2,4-diamine 4.052 3 5401 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-tetrahydrofuran-2-yl-methanone 4.052 1 4993 5-(4-chlorophenyl)-6-ethyl-pyrimidine-2,4-diamine 4.052 1 176870 N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine 4.052 1 2608 4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide 4.052 1 5578 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine # high scoring proteins 21.236 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 7.355 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 7.355 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 7.253 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 5.314 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) 5.314 2 IVD_HUMAN Isovaleryl-CoA dehydrogenase, mitochondrial (IVD) (EC 1.3.99.10) 5.314 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) 5.314 2 GCDH_HUMAN Glutaryl-CoA dehydrogenase, mitochondrial (GCD) (EC 1.3.99.7) 5.314 2 ACADM_HUMAN Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (MCAD) (EC 1.3.99.3) 5.314 1 ACADS_HUMAN Short-chain specific acyl-CoA dehydrogenase, mitochondrial (SCAD) (EC 1.3.99.2) (Butyryl-CoA dehydrogenase) 5.198 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.-) 5.198 7 ADH1B_HUMAN Alcohol dehydrogenase 1B (EC 1.1.1.1) (Alcohol dehydrogenase subunit beta) 5.198 1 ADH4_HUMAN Alcohol dehydrogenase 4 (EC 1.1.1.1) (Alcohol dehydrogenase class II pi chain) 5.198 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) 5.198 3 QOR_HUMAN Quinone oxidoreductase (EC 1.6.5.5) (NADPH:quinone reductase) (Zeta-crystallin) 5.198 4 ADH1G_HUMAN Alcohol dehydrogenase 1C (EC 1.1.1.1) (Alcohol dehydrogenase subunit gamma) 5.198 3 DHSO_HUMAN Sorbitol dehydrogenase (EC 1.1.1.14) (L-iditol 2-dehydrogenase) 5.198 5 ADH1A_HUMAN Alcohol dehydrogenase 1A (EC 1.1.1.1) (Alcohol dehydrogenase subunit alpha) 5.124 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)] 5.124 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)] 5.033 12 PNPH_HUMAN Purine nucleoside phosphorylase (PNP) (EC 2.4.2.1) (Inosine phosphorylase) 5.033 5 MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (EC 2.4.2.28) (5'-methylthioadenosine phosphorylase) (MTA phosphorylase) (MTAPase) 5.007 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) 4.574 3 GMPR1_HUMAN GMP reductase 1 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 1) (Guanosine monophosphate reductase 1) 4.574 2 GMPR2_HUMAN GMP reductase 2 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 2) (Guanosine monophosphate reductase 2) 3.844 2 KIF1A_HUMAN Kinesin-like protein KIF1A (Axonal transporter of synaptic vesicles) (Microtubule-based motor KIF1A) (Unc-104- and KIF1A-related protein) (hUnc-104) 3.297 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)] 3.102 2 DPOLA_HUMAN DNA polymerase alpha catalytic subunit (EC 2.7.7.7) (DNA polymerase alpha catalytic subunit p180) 2.648 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) 2.648 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 2.633 6 CBS_HUMAN Cystathionine beta-synthase (EC 4.2.1.22) (Serine sulfhydrase) (Beta-thionase) 2.633 1 CLCN2_HUMAN Chloride channel protein 2 (ClC-2) 2.633 1 CLCKA_HUMAN Chloride channel protein ClC-Ka (Chloride channel Ka) (ClC-K1) 2.418 8 DTYMK_HUMAN nil 2.28 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)] 2.236 4 ADA_HUMAN Adenosine deaminase (EC 3.5.4.4) (Adenosine aminohydrolase) 2.236 2 AMPD3_HUMAN AMP deaminase 3 (EC 3.5.4.6) (AMP deaminase isoform E) (Erythrocyte AMP deaminase) 2.236 2 AMPD2_HUMAN AMP deaminase 2 (EC 3.5.4.6) (AMP deaminase isoform L) 2.236 3 AMPD1_HUMAN AMP deaminase 1 (EC 3.5.4.6) (Myoadenylate deaminase) (AMP deaminase isoform M) 2.126 3 NNTM_HUMAN NAD(P) transhydrogenase, mitochondrial (EC 1.6.1.2) (Nicotinamide nucleotide transhydrogenase) (Pyridine nucleotide transhydrogenase) 2.016 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 1.985 1 LDH6A_HUMAN L-lactate dehydrogenase A-like 6A (EC 1.1.1.27) 1.985 1 MDHC_HUMAN Malate dehydrogenase, cytoplasmic (EC 1.1.1.37) (Cytosolic malate dehydrogenase) 1.985 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) 1.985 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) 1.985 1 MDHM_HUMAN Malate dehydrogenase, mitochondrial (EC 1.1.1.37) 1.985 1 LDH6B_HUMAN L-lactate dehydrogenase A-like 6B (EC 1.1.1.27) 1.985 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) 1.941 4 RIR1_HUMAN Ribonucleoside-diphosphate reductase large subunit (EC 1.17.4.1) (Ribonucleoside-diphosphate reductase subunit M1) (Ribonucleotide reductase large subunit) 1.846 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) 1.846 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) 1.728 1 AMHR2_HUMAN Anti-Muellerian hormone type-2 receptor (EC 2.7.11.30) (Anti-Muellerian hormone type II receptor) (AMH type II receptor) (MIS type II receptor) (MISRII) (MRII) 1.728 1 ACVL1_HUMAN Serine/threonine-protein kinase receptor R3 (SKR3) (EC 2.7.11.30) (Activin receptor-like kinase 1) (ALK-1) (TGF-B superfamily receptor type I) (TSR-I) 1.631 3 SAHH_HUMAN Adenosylhomocysteinase (AdoHcyase) (EC 3.3.1.1) (S-adenosyl-L-homocysteine hydrolase) 1.63 3 APAF_HUMAN Apoptotic protease-activating factor 1 (APAF-1) 1.626 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) 1.626 2 G3P_HUMAN Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) (EC 1.2.1.12) 1.61 2 STK6_HUMAN Serine/threonine-protein kinase 6 (EC 2.7.11.1) (Aurora kinase A) (Serine/threonine-protein kinase aurora-A) (Serine/threonine-protein kinase 15) (Aurora/IPL1-related kinase 1) (Aurora-related kinase 1) (ARK-1) (hARK1) (Breast tumor-amplified kinase) 1.61 15 MK14_HUMAN Mitogen-activated protein kinase 14 (MAP kinase 14) (MAPK 14) (EC 2.7.11.24) (Mitogen-activated protein kinase p38 alpha) (MAP kinase p38 alpha) (Cytokine suppressive anti-inflammatory drug-binding protein) (CSAID-binding protein) (CSBP) (MAX-interacting protein 2) (MAP kinase MXI2) (SAPK2A) 1.61 1 KPCB_HUMAN Protein kinase C beta type (PKC-beta) (PKC-B) (EC 2.7.11.13) 1.61 1 CSKP_HUMAN Peripheral plasma membrane protein CASK (hCASK) (EC 2.7.11.1) (Calcium/calmodulin-dependent serine protein kinase) (Protein lin-2 homolog) 1.61 2 MAPK2_HUMAN MAP kinase-activated protein kinase 2 (MAPK-activated protein kinase 2) (MAPKAP kinase 2) (MAPKAPK-2) (MK2) (EC 2.7.11.1) 1.61 1 CDK8_HUMAN Cell division protein kinase 8 (EC 2.7.11.22) (EC 2.7.11.23) (Cyclin-dependent kinase 8) (Mediator of RNA polymerase II transcription subunit CDK8) (Mediator complex subunit CDK8) (Protein kinase K35) 1.61 1 ARBK2_HUMAN Beta-adrenergic receptor kinase 2 (Beta-ARK-2) (EC 2.7.11.15) (G-protein-coupled receptor kinase 3) 1.61 6 O75100_HUMAN D-HSCDK2 1.61 5 PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (hPDK1) (EC 2.7.11.1) 1.61 6 CDK5_HUMAN Cell division protein kinase 5 (EC 2.7.11.22) (Cyclin-dependent kinase 5) (Tau protein kinase II catalytic subunit) (TPKII catalytic subunit) (Serine/threonine-protein kinase PSSALRE) 1.61 2 KPCA_HUMAN Protein kinase C alpha type (PKC-alpha) (PKC-A) (EC 2.7.11.13) 1.61 2 CDK7_HUMAN Cell division protein kinase 7 (EC 2.7.11.22) (EC 2.7.11.23) (CDK-activating kinase) (CAK) (CAK1) (TFIIH basal transcription factor complex kinase subunit) (39 kDa protein kinase) (p39 Mo15) (STK1) 1.61 2 MK12_HUMAN Mitogen-activated protein kinase 12 (MAP kinase 12) (MAPK 12) (EC 2.7.11.24) (Extracellular signal-regulated kinase 6) (ERK-6) (Stress-activated protein kinase 3) (Mitogen-activated protein kinase p38 gamma) (MAP kinase p38 gamma) 1.61 11 PIM1_HUMAN Proto-oncogene serine/threonine-protein kinase pim-1 (EC 2.7.11.1) 1.61 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) 1.61 9 GSK3B_HUMAN Glycogen synthase kinase-3 beta (GSK-3 beta) (EC 2.7.11.26) 1.61 2 CSK21_HUMAN Casein kinase II subunit alpha (CK II alpha) (EC 2.7.11.1) 1.61 1 AL2S7_HUMAN nil 1.61 1 WEE1_HUMAN Wee1-like protein kinase (WEE1hu) (EC 2.7.10.2) (Wee1A kinase) 1.61 1 CLK1_HUMAN Dual specificity protein kinase CLK1 (EC 2.7.12.1) (CDC-like kinase 1) 1.61 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) 1.61 1 MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 (MAP kinase kinase 7) (MAPKK 7) (EC 2.7.12.2) (MAPK/ERK kinase 7) (MEK 7) (JNK-activating kinase 2) (c-Jun N-terminal kinase kinase 2) (JNK kinase 2) (JNKK 2) 1.61 1 CDK6_HUMAN Cell division protein kinase 6 (EC 2.7.11.22) (Serine/threonine-protein kinase PLSTIRE) 1.61 3 AAPK1_HUMAN 5'-AMP-activated protein kinase catalytic subunit alpha-1 (AMPK subunit alpha-1) (EC 2.7.11.1) 1.61 5 MK10_HUMAN Mitogen-activated protein kinase 10 (MAP kinase 10) (MAPK 10) (EC 2.7.11.24) (Stress-activated protein kinase JNK3) (c-Jun N-terminal kinase 3) (MAP kinase p49 3F12) 1.61 1 CDK9_HUMAN Cell division protein kinase 9 (EC 2.7.11.22) (EC 2.7.11.23) (Cyclin-dependent kinase 9) (Serine/threonine-protein kinase PITALRE) (Cell division cycle 2-like protein kinase 4) (C-2K) 1.61 2 MK01_HUMAN Mitogen-activated protein kinase 1 (MAP kinase 1) (MAPK 1) (EC 2.7.11.24) (Extracellular signal-regulated kinase 2) (ERK-2) (Mitogen-activated protein kinase 2) (MAP kinase 2) (MAPK 2) (MAP kinase isoform p42) (p42-MAPK) (ERT1) 1.61 2 DAPK1_HUMAN Death-associated protein kinase 1 (DAP kinase 1) (EC 2.7.11.1) 1.61 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) 1.61 36 CDK2_HUMAN Cell division protein kinase 2 (EC 2.7.11.22) (p33 protein kinase) 1.61 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) 1.61 1 ARBK1_HUMAN Beta-adrenergic receptor kinase 1 (Beta-ARK-1) (EC 2.7.11.15) (G-protein coupled receptor kinase 2) 1.61 1 MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (MAP kinase kinase 1) (MAPKK 1) (EC 2.7.12.2) (ERK activator kinase 1) (MAPK/ERK kinase 1) (MEK 1) 1.61 5 MK03_HUMAN Mitogen-activated protein kinase 3 (MAP kinase 3) (MAPK 3) (EC 2.7.11.24) (Extracellular signal-regulated kinase 1) (ERK-1) (Insulin-stimulated MAP2 kinase) (Mitogen-activated protein kinase 1) (MAP kinase 1) (MAPK 1) (p44-ERK1) (ERT2) (MAP kinase isoform p44) (p44-MAPK) (Microtubule-associated protein 2 kinase) 1.61 3 KPCT_HUMAN Protein kinase C theta type (EC 2.7.11.13) (nPKC-theta) 1.61 2 CDK4_HUMAN Cell division protein kinase 4 (EC 2.7.11.22) (Cyclin-dependent kinase 4) (PSK-J3) 1.61 1 KC1G2_HUMAN Casein kinase I isoform gamma-2 (CKI-gamma 2) (EC 2.7.11.1) 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) 1.61 6 CDC2_HUMAN Cell division control protein 2 homolog (EC 2.7.11.22) (EC 2.7.11.23) (p34 protein kinase) (Cyclin-dependent kinase 1) (CDK1) 1.309 2 APT_HUMAN Adenine phosphoribosyltransferase (APRT) (EC 2.4.2.7) 1.309 4 PUR1_HUMAN Amidophosphoribosyltransferase (ATase) (EC 2.4.2.14) (Glutamine phosphoribosylpyrophosphate amidotransferase) (GPAT) 1.309 3 HPRT_HUMAN Hypoxanthine-guanine phosphoribosyltransferase (HGPRTase) (HGPRT) (EC 2.4.2.8) 1.289 1 YES_HUMAN Proto-oncogene tyrosine-protein kinase Yes (EC 2.7.10.2) (Proto-oncogene c-Yes) (p61-Yes) #### component 24: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.74 206 SUB674 O=C-C=C-N 0.419 131 SUB625 O=C-C:C-N 0.287 269 SUB581 O=C-C-C-N 0.247 150 SUB687 O=C-C-C-C-O 0.206 119 SUB717 Cc1ccc(N)cc1 0.178 79 SUB576 O-C-C:C-O 0.158 30 SUB720 Oc1ccc(O)cc1 0.143 24 SUB117 >= 1 saturated or aromatic carbon-only ring size 3 0.089 369 SUB668 C=C-C-O-[#1] 0.056 84 SUB804 OC1CC(O)CCC1 0.045 359 SUB494 O=C-C:C # positive weight on protein domain 0.487 1 PF00204 DNA gyrase B 0.487 1 PF08070 DTHCT (NUC029), region 0.487 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.242 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.185 3 PF00102 Protein-tyrosine phosphatase 0.124 2 PF01048 Phosphorylase superfamily 0.119 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.079 1 PF00303 Thymidylate synthase 0.072 3 PF01590 GAF domain 0.068 1 PF05652 Scavenger mRNA decapping enzyme (DcpS), N-terminal 0.061 2 PF02525 Flavodoxin-like fold 0.058 1 PF00533 BRCA1 C Terminus (BRCT), domain 0.058 1 PF00644 Poly(ADP-ribose), polymerase catalytic domain 0.058 1 PF08063 PADR1 (NUC008), domain 0.058 1 PF00576 HIUase/Transthyretin family 0.058 1 PF05406 WGR domain 0.058 1 PF02877 Poly(ADP-ribose), polymerase, regulatory domain 0.056 1 PF00821 Phosphoenolpyruvate carboxykinase 0.055 4 PF01467 Cytidylyltransferase 0.054 1 PF01268 Formate--tetrahydrofolate ligase 0.051 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.051 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.049 1 PF01808 AICARFT/IMPCHase bienzyme 0.047 9 PF00107 Zinc-binding dehydrogenase 0.046 28 PF00106 short chain dehydrogenase 0.045 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.042 6 PF00248 Aldo/keto reductase family 0.042 5 PF00071 Ras family 0.038 6 PF00858 Amiloride-sensitive sodium channel 0.037 2 PF00645 Poly(ADP-ribose), polymerase and DNA-Ligase Zn-finger region 0.034 1 PF00186 Dihydrofolate reductase 0.033 1 PF02223 Thymidylate kinase 0.033 1 PF01652 Eukaryotic initiation factor 4E 0.031 2 PF02142 MGS-like domain 0.031 3 PF00183 Hsp90 protein 0.031 3 PF01370 NAD dependent epimerase/dehydratase family 0.028 4 PF03098 Animal haem peroxidase 0.027 3 PF00227 Proteasome subunit 0.026 2 PF03024 Folate receptor family 0.024 8 PF00464 Serine hydroxymethyltransferase 0.023 4 PF00551 Formyl transferase 0.023 2 PF08669 Glycine cleavage T-protein C-terminal barrel domain 0.023 2 PF01571 Aminomethyltransferase folate-binding domain 0.022 3 PF00725 3-hydroxyacyl-CoA dehydrogenase, C-terminal domain 0.022 3 PF02737 3-hydroxyacyl-CoA dehydrogenase, NAD binding domain 0.02 1 PF02267 ADP-ribosyl cyclase 0.02 16 PF00171 Aldehyde dehydrogenase family 0.019 1 PF02036 SCP-2 sterol transfer family 0.019 1 PF01575 MaoC like domain 0.019 2 PF00025 ADP-ribosylation factor family 0.018 2 PF00493 MCM2/3/5 family 0.017 2 PF02843 Phosphoribosylglycinamide synthetase, C domain 0.017 2 PF02844 Phosphoribosylglycinamide synthetase, N domain 0.017 2 PF01071 Phosphoribosylglycinamide synthetase, ATP-grasp (A), domain 0.016 2 PF02800 Glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain 0.016 2 PF00044 Glyceraldehyde 3-phosphate dehydrogenase, NAD binding domain 0.016 2 PF01061 ABC-2 type transporter 0.016 2 PF00305 Lipoxygenase 0.015 7 PF00056 lactate/malate dehydrogenase, NAD binding domain 0.015 7 PF02866 lactate/malate dehydrogenase, alpha/beta C-terminal domain 0.014 1 PF02233 NAD(P), transhydrogenase beta subunit 0.012 4 PF00180 Isocitrate/isopropylmalate dehydrogenase 0.012 2 PF08919 F-actin binding 0.011 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.011 3 PF02219 Methylenetetrahydrofolate reductase 0.011 11 PF00018 SH3 domain 0.011 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.01 2 PF01180 Dihydroorotate dehydrogenase 0.01 1 PF02749 Quinolinate phosphoribosyl transferase, N-terminal domain 0.01 1 PF01731 Arylesterase 0.01 1 PF01729 Quinolinate phosphoribosyl transferase, C-terminal domain 0.01 18 PF00017 SH2 domain 0.01 1 PF00999 Sodium/hydrogen exchanger family 0.009 2 PF05222 Alanine dehydrogenase/PNT, N-terminal domain 0.009 2 PF01262 Alanine dehydrogenase/PNT, C-terminal domain 0.009 1 PF02059 Interleukin-3 0.008 5 PF00571 CBS domain 0.008 2 PF03360 Glycosyltransferase family 43 0.008 1 PF12491 Apolipoprotein B100 C terminal 0.008 1 PF06448 Domain of Unknown Function (DUF1081), 0.008 1 PF00028 Cadherin domain 0.007 3 PF00550 Phosphopantetheine attachment site 0.007 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.007 6 PF01023 S-100/ICaBP type calcium binding domain 0.006 2 PF02826 D-isomer specific 2-hydroxyacid dehydrogenase, NAD binding domain 0.006 2 PF02911 Formyl transferase, C-terminal domain 0.006 2 PF00389 D-isomer specific 2-hydroxyacid dehydrogenase, catalytic domain 0.006 3 PF02769 AIR synthase related protein, C-terminal domain 0.006 3 PF00586 AIR synthase related protein, N-terminal domain 0.005 3 PF00390 Malic enzyme, N-terminal domain 0.005 1 PF00377 Prion/Doppel alpha-helical domain 0.005 2 PF00479 Glucose-6-phosphate dehydrogenase, NAD binding domain 0.005 1 PF10420 Cytokine interleukin-12p40 C-terminus 0.005 2 PF02781 Glucose-6-phosphate dehydrogenase, C-terminal domain 0.005 1 PF07722 Peptidase C26 0.005 3 PF03949 Malic enzyme, NAD binding domain 0.004 1 PF01227 GTP cyclohydrolase I 0.004 2 PF01347 Lipoprotein amino terminal region 0.004 1 PF00536 SAM domain (Sterile alpha motif), 0.004 1 PF01404 Ephrin receptor ligand binding domain # high scoring drugs 7.397 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 7.397 2 5379 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 6.542 2 4212 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione 6.49 1 60464 5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid 6.49 2 2764 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 6.436 1 447994 5-[2-fluoro-5-[(E)-3-(3-hydroxy-2-methoxycarbonyl-phenoxy)prop-1-enyl]phenyl]isoxazole-3-carboxylic acid 6.373 1 447837 2-[4-[(2S)-2-(carboxyamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-N-oxalo-anilino]benzoic acid 6.13 1 4583 oxacin 6.13 1 149096 OFLOXACIN 5.646 1 3922 6-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)cyclopropyl]pyridine-3-carboxylic acid 5.646 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 5.422 1 60921 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-imidazole-4-carboxamide 5.286 1 1667 5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methyl-indole-4,7-dione 5.286 1 447450 3-[[4-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]cyclohexyl]carbamoyl]pyrazine-2-carboxylic acid 5.286 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 5.222 1 3948 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 5.222 1 1628 3-(oxaloamino)naphthalene-2-carboxylic acid 5.222 1 447392 2-[[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-1-naphthyl]-oxalo-amino]benzoic acid 5.222 5 50294 9-ethyl-4,6-dioxo-10-propyl-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid 5.222 1 4539 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 5.222 2 51081 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 5.222 1 444763 6-(oxaloamino)-1H-indole-5-carboxylic acid 5.062 1 4470790 5-methoxy-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione 5.062 1 969472 [(7S)-6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 5.062 1 5735 [6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 5.062 1 4469805 5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione 5.062 2 3759 N'-benzyl-5-methyl-isoxazole-3-carbohydrazide 4.998 2 3899 5-methyl-N-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxamide 4.998 0 5326566 7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione 4.998 1 104758 (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid 4.998 5 6037 (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 4.998 1 447076 N-[4-[(1-allyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]phenyl]acetamide 4.998 1 447371 N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]acetamide 4.998 3 10180 1-(2-diethylaminoethylamino)-4-methyl-thioxanthen-9-one 4.798 2 5381226 ampicin 4.378 1 2541 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid 4.378 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 4.378 2 3371 2-[3-(trifluoromethyl)anilino]benzoic acid 4.378 1 447411 2-[1-naphthyl(oxalo)amino]benzoic acid 4.378 4 938 nicotinic acid 4.378 1 444765 2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid 4.378 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 4.378 1 444766 2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid 4.378 1 1829 5-iodo-2-(oxaloamino)benzoic acid 4.378 4 2161 2-amino-7-isopropyl-5-oxo-chromeno[2,3-b]pyridine-3-carboxylic acid 4.378 1 444764 2-(oxaloamino)benzoic acid 4.378 1 4369477 2-(3,5-dichloro-4-hydroxyperoxy-anilino)benzoic acid 4.378 2 3440 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid 4.378 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 4.378 1 445155 2-[2-(trifluoromethyl)anilino]benzoic acid 4.378 1 1521 2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid 4.378 1 3229 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid 4.378 3 4037 2-(2,6-dichloro-3-methyl-anilino)benzoic acid 4.378 1 123648 2-nitro-5-sulfanyl-benzoic acid 4.378 1 4488 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid 4.378 2 4044 2-(2,3-dimethylanilino)benzoic acid 4.154 1 119607 4-(5-methyl-3-phenyl-isoxazol-4-yl)benzenesulfonamide 4.154 6 3182 7-(2,3-dihydroxypropyl)-1,3-dimethyl-purine-2,6-dione 4.154 1 5289179 [2-amino-6-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-3-yl]-phenyl-methanone 4.154 1 4848 11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one 4.154 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 4.154 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 4.154 3 9433 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine 4.154 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 4.154 1 5724 2-[3-[(4-bromo-2-fluoro-phenyl)methyl]-7-chloro-2,4-dioxo-quinazolin-1-yl]acetic acid 4.154 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 4.154 1 34312 5-oxo-6H-benzo[b][1]benzazepine-11-carboxamide 4.154 4 28417 azol 4.154 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 4.154 1 34040 ergoline 4.154 1 60817 2-amino-7-(3-pyridylmethyl)-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 4.154 1 3478 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide 4.154 1 36339 ethyl 3-(1-phenylethyl)imidazole-4-carboxylate 4.154 1 3373 ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate 4.154 2 5212 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one 4.154 1 657135 2,3-dihydroxy-1-methyl-quinolin-4-one 4.154 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 4.154 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 4.154 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 4.154 0 2099 5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one 4.154 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 4.154 2 60726 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid 4.154 1 7054 indoline-2,3-dione 4.154 1 657077 [4-[3-(aminomethyl)phenyl]-1-piperidyl]-(5-phenethyl-3-pyridyl)methanone 4.154 1 657038 3-(4-chlorophenyl)quinoxaline-5-carboxamide 4.154 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 4.154 1 115355 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione 4.154 0 60654 asetron 4.154 1 448889 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-8-methyl-1H-quinazolin-4-one 4.154 1 65110 [(2R,3S,4R,5R)-5-(5-amino-4-carbamoyl-imidazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 4.154 1 2022 2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one 4.154 5 5381 ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyridine-3-carboxylate 4.154 1 656969 ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate 4.154 1 50599 9-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one 4.154 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 4.154 3 93860 [(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid 4.154 1 656968 ethyl 1-(2-chlorophenyl)-3,5-dimethyl-pyrazole-4-carboxylate 4.154 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 4.154 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 4.154 3 1676 3-propyl-7H-purine-2,6-dione # high scoring proteins 59.573 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 11.89 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) 4.764 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)] 4.736 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) 4.736 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 4.736 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 4.081 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) 4.064 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 3.994 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 3.994 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 3.268 12 PNPH_HUMAN Purine nucleoside phosphorylase (PNP) (EC 2.4.2.1) (Inosine phosphorylase) 3.268 5 MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (EC 2.4.2.28) (5'-methylthioadenosine phosphorylase) (MTA phosphorylase) (MTAPase) 2.964 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) 2.785 1 PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17) (EC 3.1.4.35) 2.785 10 PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE) 2.785 2 PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) (Cyclic GMP-stimulated phosphodiesterase) (CGS-PDE) (cGSPDE) 2.707 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)] 2.626 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)] 2.521 4 DCPS_HUMAN Scavenger mRNA-decapping enzyme DcpS (EC 3.-.-.-) (DCS-1) (Hint-related 7meGMP-directed hydrolase) (Histidine triad protein member 5) (HINT-5) 2.147 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 2.074 6 PPCKC_HUMAN nil 1.972 1 O14659_HUMAN nil 1.972 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)] 1.758 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)] 1.581 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) 1.581 4 NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (EC 1.10.99.2) (NRH dehydrogenase [quinone] 2) (NRH:quinone oxidoreductase 2) (Quinone reductase 2) (QR2) 1.244 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 1.214 2 IF4E_HUMAN Eukaryotic translation initiation factor 4E (eIF-4E) (eIF4E) (mRNA cap-binding protein) (eIF-4F 25 kDa subunit) 1.208 1 PDE1B_HUMAN Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (Cam-PDE 1B) (EC 3.1.4.17) (63 kDa Cam-PDE) 1.208 17 PDE4B_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4B (EC 3.1.4.17) (DPDE4) (PDE32) 1.208 2 PDE7A_HUMAN High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A (EC 3.1.4.17) (HCP1) (TM22) 1.208 2 PDE7B_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 7B (EC 3.1.4.17) 1.208 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) 1.208 4 PDE4D_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4D (EC 3.1.4.17) (DPDE3) (PDE43) 1.208 10 PDE4A_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4A (EC 3.1.4.17) (DPDE2) (PDE46) 1.208 7 PDE3A_HUMAN cGMP-inhibited 3',5'-cyclic phosphodiesterase A (EC 3.1.4.17) (Cyclic GMP-inhibited phosphodiesterase A) (CGI-PDE A) 1.208 1 PDE9A_HUMAN High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (EC 3.1.4.35) 1.208 1 PDE4C_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4C (EC 3.1.4.17) (DPDE1) (PDE21) 1.189 1 Q96IG6_HUMAN Aminomethyltransferase (EC 2.1.2.10) (Fragment) 1.189 3 GCST_HUMAN Aminomethyltransferase, mitochondrial (EC 2.1.2.10) (Glycine cleavage system T protein) (GCVT) 1.181 8 DTYMK_HUMAN nil 1.141 5 ADH1A_HUMAN Alcohol dehydrogenase 1A (EC 1.1.1.1) (Alcohol dehydrogenase subunit alpha) 1.141 3 DHSO_HUMAN Sorbitol dehydrogenase (EC 1.1.1.14) (L-iditol 2-dehydrogenase) 1.141 7 ADH1B_HUMAN Alcohol dehydrogenase 1B (EC 1.1.1.1) (Alcohol dehydrogenase subunit beta) 1.141 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) 1.141 3 QOR_HUMAN Quinone oxidoreductase (EC 1.6.5.5) (NADPH:quinone reductase) (Zeta-crystallin) 1.141 4 ADH1G_HUMAN Alcohol dehydrogenase 1C (EC 1.1.1.1) (Alcohol dehydrogenase subunit gamma) 1.141 1 ADH4_HUMAN Alcohol dehydrogenase 4 (EC 1.1.1.1) (Alcohol dehydrogenase class II pi chain) 1.141 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.-) 0.989 1 PCY1A_HUMAN Choline-phosphate cytidylyltransferase A (EC 2.7.7.15) (Phosphorylcholine transferase A) (CTP:phosphocholine cytidylyltransferase A) (CCT A) (CT A) (CCT-alpha) 0.989 4 NMNA3_HUMAN Nicotinamide mononucleotide adenylyltransferase 3 (NMN adenylyltransferase 3) (Pyridine nucleotide adenylyltransferase 3) (PNAT-3) (EC 2.7.7.1) (Nicotinate-nucleotide adenylyltransferase 3) (NaMN adenylyltransferase 3) (EC 2.7.7.18) 0.989 3 NMNA1_HUMAN Nicotinamide mononucleotide adenylyltransferase 1 (NMN adenylyltransferase 1) (EC 2.7.7.1) (Nicotinate-nucleotide adenylyltransferase 1) (NaMN adenylyltransferase 1) (EC 2.7.7.18) 0.989 1 PCY1B_HUMAN Choline-phosphate cytidylyltransferase B (EC 2.7.7.15) (Phosphorylcholine transferase B) (CTP:phosphocholine cytidylyltransferase B) (CCT B) (CT B) (CCT-beta) 0.943 3 NNTM_HUMAN NAD(P) transhydrogenase, mitochondrial (EC 1.6.1.2) (Nicotinamide nucleotide transhydrogenase) (Pyridine nucleotide transhydrogenase) 0.935 1 DNL3_HUMAN nil 0.915 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) 0.915 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)] 0.915 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)] 0.882 1 FTHFD_HUMAN 10-formyltetrahydrofolate dehydrogenase (10-FTHFDH) (EC 1.5.1.6) (Aldehyde dehydrogenase family 1 member L1) 0.812 2 G3P_HUMAN Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) (EC 1.2.1.12) 0.812 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) 0.778 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)] 0.705 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) 0.697 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)] 0.694 1 NADC_HUMAN Nicotinate-nucleotide pyrophosphorylase [carboxylating] (EC 2.4.2.19) (Quinolinate phosphoribosyltransferase [decarboxylating]) (QAPRTase) (QPRTase) 0.659 2 RAP2A_HUMAN Ras-related protein Rap-2a (RbBP-30) 0.659 1 RASH_HUMAN GTPase HRas (Transforming protein p21) (p21ras) (H-Ras-1) (c-H-ras) (Ha-Ras) [Cleaved into: GTPase HRas, N-terminally processed] 0.659 3 RHOA_HUMAN Transforming protein RhoA (Rho cDNA clone 12) (h12) 0.659 2 RAB9_HUMAN nil 0.659 3 RAC1_HUMAN Ras-related C3 botulinum toxin substrate 1 (p21-Rac1) (Ras-like protein TC25) (Cell migration-inducing gene 5 protein) 0.654 1 APOB_HUMAN Apolipoprotein B-100 (Apo B-100) [Cleaved into: Apolipoprotein B-48 (Apo B-48)] 0.651 1 FOLR2_HUMAN Folate receptor beta (FR-beta) (Folate receptor 2) (Folate receptor, fetal/placental) (Placental folate-binding protein) (FBP) 0.651 1 FOLR3_HUMAN Folate receptor gamma (FR-gamma) (Folate receptor 3) 0.621 1 FCL_HUMAN GDP-L-fucose synthase (EC 1.1.1.271) (Protein FX) (Red cell NADP(H)-binding protein) (GDP-4-keto-6-deoxy-D-mannose-3,5-epimerase-4-reductase) (Short-chain dehydrogenase/reductase family 4E member 1) 0.621 6 GALE_HUMAN UDP-glucose 4-epimerase (EC 5.1.3.2) (UDP-galactose 4-epimerase) (Galactowaldenase) 0.621 1 GMDS_HUMAN GDP-mannose 4,6 dehydratase (EC 4.2.1.47) (GDP-D-mannose dehydratase) (GMD) 0.599 2 GSH0_HUMAN Glutamate--cysteine ligase regulatory subunit (Gamma-glutamylcysteine synthetase regulatory subunit) (Gamma-ECS regulatory subunit) (GCS light chain) (Glutamate--cysteine ligase modifier subunit) 0.599 3 AK1C1_HUMAN Aldo-keto reductase family 1 member C1 (EC 1.1.1.-) (20-alpha-hydroxysteroid dehydrogenase) (20-alpha-HSD) (EC 1.1.1.149) (Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase) (EC 1.3.1.20) (Indanol dehydrogenase) (EC 1.1.1.112) (Dihydrodiol dehydrogenase 1/2) (DD1/DD2) (Chlordecone reductase homolog HAKRC) (High-affinity hepatic bile acid-binding protein) (HBAB) 0.599 9 AK1C3_HUMAN Aldo-keto reductase family 1 member C3 (EC 1.-.-.-) (Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase) (EC 1.3.1.20) (3-alpha-hydroxysteroid dehydrogenase type 2) (3-alpha-HSD type 2) (EC 1.1.1.213) (3-alpha-HSD type II, brain) (Testosterone 17-beta-dehydrogenase 5) (EC 1.1.1.63) (EC 1.1.1.64) (17-beta-hydroxysteroid dehydrogenase type 5) (17-beta-HSD 5) (Prostaglandin F synthase) (PGFS) (EC 1.1.1.188) (Indanol dehydrogenase) (EC 1.1.1.112) (Dihydrodiol dehydrogenase type I) (Dihydrodiol dehydrogenase 3) (DD-3) (DD3) (Chlordecone reductase homolog HAKRb) (HA1753) 0.599 4 AK1C2_HUMAN Aldo-keto reductase family 1 member C2 (EC 1.-.-.-) (Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase) (EC 1.3.1.20) (Type III 3-alpha-hydroxysteroid dehydrogenase) (EC 1.1.1.213) (3-alpha-HSD3) (Dihydrodiol dehydrogenase 2) (DD-2) (DD2) (Dihydrodiol dehydrogenase/bile acid-binding protein) (DD/BABP) (Chlordecone reductase homolog HAKRD) 0.599 13 ALDR_HUMAN Aldose reductase (AR) (EC 1.1.1.21) (Aldehyde reductase) (Aldo-keto reductase family 1 member B1) 0.599 1 AK1C4_HUMAN Aldo-keto reductase family 1 member C4 (EC 1.1.1.-) (Chlordecone reductase) (CDR) (EC 1.1.1.225) (3-alpha-hydroxysteroid dehydrogenase type I) (EC 1.1.1.50) (3-alpha-HSD1) (Dihydrodiol dehydrogenase 4) (DD-4) (DD4) (HAKRA) 0.545 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) 0.545 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) 0.545 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) 0.543 1 ACCN2_HUMAN Amiloride-sensitive cation channel 2, neuronal (Acid-sensing ion channel 1) (ASIC1) (Brain sodium channel 2) (BNaC2) 0.543 2 SCNNG_HUMAN Amiloride-sensitive sodium channel subunit gamma (Epithelial Na(+) channel subunit gamma) (Gamma-ENaC) (ENaCG) (SCNEG) (Nonvoltage-gated sodium channel 1 subunit gamma) (Gamma-NaCH) 0.543 2 SCNNB_HUMAN Amiloride-sensitive sodium channel subunit beta (Epithelial Na(+) channel subunit beta) (Beta-ENaC) (ENaCB) (SCNEB) (Nonvoltage-gated sodium channel 1 subunit beta) (Beta-NaCH) 0.543 1 ACCN1_HUMAN Amiloride-sensitive cation channel 1, neuronal (Amiloride-sensitive brain sodium channel) (Amiloride-sensitive cation channel neuronal 1) (Acid-sensing ion channel 2) (ASIC2) (Brain sodium channel 1) (BNaC1) (BNC1) (Mammalian degenerin homolog) 0.543 2 SCNND_HUMAN Amiloride-sensitive sodium channel subunit delta (Epithelial Na(+) channel subunit delta) (Delta-ENaC) (ENaCD) (SCNED) (Nonvoltage-gated sodium channel 1 subunit delta) (Delta-NaCH) 0.543 2 SCNNA_HUMAN Amiloride-sensitive sodium channel subunit alpha (Epithelial Na(+) channel subunit alpha) (Alpha-ENaC) (ENaCA) (SCNEA) (Nonvoltage-gated sodium channel 1 subunit alpha) (Alpha-NaCH) 0.53 1 FMT_HUMAN Methionyl-tRNA formyltransferase, mitochondrial (MtFMT) (EC 2.1.2.9) 0.482 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) 0.482 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 0.482 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 0.482 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) 0.47 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) 0.47 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 0.461 1 ARF4_HUMAN ADP-ribosylation factor 4 0.461 1 ARL5A_HUMAN ADP-ribosylation factor-like protein 5A #### component 25: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.629 1106 SUB300 N-H 0.436 1070 SUB394 N(~C)(~H) 0.212 1055 SUB16 >= 2 N # positive weight on protein domain 0.301 4 PF00194 Eukaryotic-type carbonic anhydrase 0.083 2 PF01048 Phosphorylase superfamily 0.076 1 PF00186 Dihydrofolate reductase 0.073 1 PF00303 Thymidylate synthase 0.064 1 PF02223 Thymidylate kinase 0.058 14 PF00324 Amino acid permease 0.051 3 PF08403 Amino acid permease N-terminal 0.05 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.048 9 PF00107 Zinc-binding dehydrogenase 0.046 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.046 43 PF00069 Protein kinase domain 0.045 4 PF00351 Biopterin-dependent aromatic amino acid hydroxylase 0.042 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.041 3 PF01842 ACT domain 0.041 3 PF02898 Nitric oxide synthase, oxygenase domain 0.035 3 PF00128 Alpha amylase, catalytic domain 0.034 3 PF00310 Glutamine amidotransferases class-II 0.034 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.034 2 PF02254 TrkA-N domain 0.031 19 PF02798 Glutathione S-transferase, N-terminal domain 0.031 8 PF06512 Sodium ion transport-associated 0.03 3 PF00156 Phosphoribosyl transferase domain 0.03 6 PF00175 Oxidoreductase NAD-binding domain 0.03 18 PF00043 Glutathione S-transferase, C-terminal domain 0.028 5 PF00258 Flavodoxin 0.028 5 PF00667 FAD binding domain 0.028 4 PF00962 Adenosine/AMP deaminase 0.026 1 PF06464 DMAP1-binding Domain 0.026 1 PF02008 CXXC zinc finger domain 0.026 1 PF01426 BAH domain 0.025 1 PF00733 Asparagine synthase 0.025 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.022 5 PF00571 CBS domain 0.022 3 PF02852 Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain 0.018 1 PF05652 Scavenger mRNA decapping enzyme (DcpS), N-terminal 0.018 1 PF03477 ATP cone domain 0.018 1 PF02867 Ribonucleotide reductase, barrel domain 0.018 8 PF00868 Transglutaminase family 0.018 8 PF01841 Transglutaminase-like superfamily 0.018 8 PF00927 Transglutaminase family, C-terminal ig like domain 0.018 1 PF00317 Ribonucleotide reductase, all-alpha domain 0.017 1 PF09396 Thrombin light chain 0.017 4 PF00070 Pyridine nucleotide-disulphide oxidoreductase 0.016 2 PF00764 Arginosuccinate synthase 0.016 5 PF07992 Pyridine nucleotide-disulphide oxidoreductase 0.016 2 PF02729 Aspartate/ornithine carbamoyltransferase, carbamoyl-P binding domain 0.016 2 PF00185 Aspartate/ornithine carbamoyltransferase, Asp/Orn binding domain 0.015 2 PF00145 C-5 cytosine-specific DNA methylase 0.015 1 PF00958 GMP synthase C terminal domain 0.014 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.014 7 PF00056 lactate/malate dehydrogenase, NAD binding domain 0.014 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.014 7 PF02866 lactate/malate dehydrogenase, alpha/beta C-terminal domain 0.014 3 PF00117 Glutamine amidotransferase class-I 0.013 1 PF03199 Eukaryotic glutathione synthase 0.013 1 PF03917 Eukaryotic glutathione synthase, ATP binding domain 0.013 1 PF01268 Formate--tetrahydrofolate ligase 0.013 2 PF01063 Aminotransferase class IV 0.011 6 PF00858 Amiloride-sensitive sodium channel 0.009 3 PF00725 3-hydroxyacyl-CoA dehydrogenase, C-terminal domain 0.009 3 PF01401 Angiotensin-converting enzyme 0.009 3 PF02737 3-hydroxyacyl-CoA dehydrogenase, NAD binding domain 0.008 2 PF02142 MGS-like domain 0.008 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.008 2 PF00208 Glutamate/Leucine/Phenylalanine/Valine dehydrogenase 0.008 2 PF02812 Glu/Leu/Phe/Val dehydrogenase, dimerisation domain 0.007 3 PF01370 NAD dependent epimerase/dehydratase family 0.006 3 PF01490 Transmembrane amino acid transporter protein 0.006 6 PF00051 Kringle domain 0.006 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.005 1 PF02267 ADP-ribosyl cyclase 0.005 4 PF01467 Cytidylyltransferase 0.004 2 PF02728 Copper amine oxidase, N3 domain 0.004 2 PF02727 Copper amine oxidase, N2 domain 0.004 2 PF01179 Copper amine oxidase, enzyme domain 0.004 1 PF01536 Adenosylmethionine decarboxylase 0.003 10 PF00255 Glutathione peroxidase 0.003 1 PF01808 AICARFT/IMPCHase bienzyme 0.003 1 PF01916 Deoxyhypusine synthase 0.003 2 PF08919 F-actin binding 0.002 16 PF00171 Aldehyde dehydrogenase family 0.001 11 PF00018 SH3 domain 0.001 3 PF00183 Hsp90 protein 0.001 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.001 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.001 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.001 6 PF00074 Pancreatic ribonuclease 0.001 7 PF00375 Sodium:dicarboxylate symporter family # high scoring drugs 2.247 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 2.247 1 115260 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-(methylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 2.247 12 2265 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine 2.247 1 5351166 (5Z)-5-(dimethylaminohydrazono)imidazole-4-carboxamide 2.247 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 2.247 2 2141 2-(3-aminopropylamino)ethylsulfanylphosphonic acid 2.247 1 5287989 5-chloro-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine 2.247 1 1046 pyrazine-2-carboxamide 2.247 2 2803 N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine 2.247 1 449392 [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 2.247 2 5312154 (3Z)-3-[hydroxy-(2-pyridylamino)methylene]-2-methyl-1,1-dioxo-thieno[2,3-e]thiazin-4-one 2.247 12 667490 3,7-dihydropurine-6-thione 2.247 0 593 [[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 2.247 1 13711 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one 2.247 1 4870 6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 2.247 1 1045 butane-1,4-diamine 2.247 2 795 imidazole 2.247 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 2.247 7 38521 2-(1,4-dioxaspiro[4.5]decan-2-ylmethyl)guanidine 2.247 1 3033637 (E)-N1-[2-[[2-(dimethylaminomethyl)thiazol-4-yl]methylsulfanyl]ethyl]-N1'-methyl-2-nitro-ethene-1,1-diamine 2.247 2 5070 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine 2.247 1 65374 [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 2.247 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 2.247 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 2.247 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 2.247 1 2094 1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one 2.247 1 4471892 2-iminoethanamine 2.247 2 159296 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 2.247 3 44257 (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one 2.247 3 440473 (2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridyl)propanoic acid 2.247 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 2.247 1 447652 N-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]acetamide 2.247 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 2.247 1 71384 4-[(1S)-2-(3,5-dioxopiperazin-1-yl)-1-methyl-ethyl]piperazine-2,6-dione 2.247 1 3325 3-[(2-guanidinothiazol-4-yl)methylsulfanyl]-N'-sulfamoyl-propanamidine 2.247 1 447123 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-(hydroxymethylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 2.247 1 2727 1-(4-chlorophenyl)sulfonyl-3-propyl-urea 2.247 1 3657 hydroxyurea 2.247 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 2.247 1 5790 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione 2.247 1 193512 (2-amino-5-sulfamoyl-phenyl)mercury 2.247 31 5957 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 2.247 3 65513 2-(1H-imidazol-5-yl)ethanamine; phosphoric acid 2.247 1 2216 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine 2.247 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 2.247 0 6131 [(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 2.247 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 2.247 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 2.247 0 461278 [(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate 2.247 1 451668 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one 2.247 2 33624 (2S)-1-(tert-butylamino)-3-[(4-morpholino-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol 2.247 1 5288814 (3R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carbohydroxamic acid 2.247 2 6253 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one 2.247 3 9433 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine 2.247 2 440141 [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 2.247 1 6256 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione 2.247 1 165151 [(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 2.247 1 6323266 5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1H-pyrimidine-2,4-dione 2.247 1 124992 (2S)-2-amino-5-[(2-phosphonoacetyl)amino]pentanoic acid 2.247 1 3385 5-fluoro-1H-pyrimidine-2,4-dione 2.247 9 6322 (2S)-2-amino-5-guanidino-pentanoic acid 2.247 1 2578 1,3-bis(2-chloroethyl)-1-nitroso-urea 2.247 3 440317 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] dihydroxyphosphinothioyl hydrogen phosphate 2.247 1 447960 4-[[4-[4-methyl-2-(methylamino)thiazol-5-yl]pyrimidin-2-yl]amino]phenol 2.247 0 6133 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 2.247 1 447961 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]thiazol-2-amine 2.247 1 65063 [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 2.247 1 5287674 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol; dihydroxy(oxo)tungsten 2.247 3 445875 [(1S)-1-carboxy-4-[[(1R)-2-(carboxymethylamino)-1-(hexylsulfanylmethyl)-2-oxo-ethyl]amino]-4-oxo-butyl]ammonium 2.247 3 2551 2-carbamoyloxyethyl(trimethyl)ammonium 2.247 1 445966 (5R)-5-[(2-amino-7H-purin-6-yl)oxymethyl]pyrrolidin-2-one 2.247 1 5289420 O-propyl N-(4-sulfamoylphenyl)carbamothioate 2.247 1 97297 (2R,3R,4S,5R)-2-(4-amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 2.247 2 119182 (2R,3R,4S,5R)-5-(6-amino-2-chloro-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol 2.247 1 17134 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide 2.247 1 13195 5-methyl-1H-imidazole 2.247 1 69602 N-[2-(1H-imidazol-5-yl)ethyl]acetamide 2.247 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 2.247 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 2.247 4 441341 (2R)-2-(2-oxopyrrolidin-1-yl)butanamide 2.247 127 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 2.247 1 5494411 N-[3-(ethylamino)propyl]-N'-propyl-propane-1,3-diamine 2.247 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 2.247 1 439176 (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol 2.247 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 2.247 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 2.247 0 10214 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl sulfo hydrogen phosphate 2.247 3 190 7H-purin-6-amine 2.247 5 3639 6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 2.247 2 37542 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide 2.247 1 3520 guanidine 2.247 4 3406 4-methyl-1H-pyrazole 2.247 1 441443 (2S)-2-amino-4-aminooxy-butanoic acid 2.247 1 2756 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine 2.247 3 67678 (2R)-2-amino-3-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]disulfanyl-propanoic acid 2.247 3 2723601 2-amino-3,7-dihydropurine-6-thione 2.247 1 40926 (8R)-3-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol 2.247 3 4201 3-hydroxy-2-imino-6-(1-piperidyl)pyrimidin-4-amine 2.247 1 5459918 [(2R,3S,4R)-5-[(2-aminoacetyl)amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 2.247 3 1676 3-propyl-7H-purine-2,6-dione # high scoring proteins 5.882 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 5.882 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 5.882 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 5.882 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) 3.561 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) 3.066 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 2.942 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) 2.612 8 DTYMK_HUMAN nil 2.474 8 NOS2A_HUMAN nil 2.474 13 NOS3_HUMAN Nitric oxide synthase, endothelial (EC 1.14.13.39) (Endothelial NOS) (eNOS) (EC-NOS) (NOS type III) (NOSIII) (Constitutive NOS) (cNOS) 2.474 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) 2.397 12 PNPH_HUMAN Purine nucleoside phosphorylase (PNP) (EC 2.4.2.1) (Inosine phosphorylase) 2.397 5 MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (EC 2.4.2.28) (5'-methylthioadenosine phosphorylase) (MTA phosphorylase) (MTAPase) 2.171 4 RIR1_HUMAN Ribonucleoside-diphosphate reductase large subunit (EC 1.17.4.1) (Ribonucleoside-diphosphate reductase subunit M1) (Ribonucleotide reductase large subunit) 2.081 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 2.081 5 AMYS_HUMAN nil 2.001 1 Q5SQR9_HUMAN nil 2.001 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) 1.93 11 PH4H_HUMAN Phenylalanine-4-hydroxylase (PAH) (EC 1.14.16.1) (Phe-4-monooxygenase) 1.93 3 TPH1_HUMAN Tryptophan 5-hydroxylase 1 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 1) 1.93 1 TPH2_HUMAN Tryptophan 5-hydroxylase 2 (EC 1.14.16.4) (Tryptophan 5-monooxygenase 2) (Neuronal tryptophan hydroxylase) 1.868 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 1.868 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 1.868 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 1.859 5 ASNS_HUMAN Asparagine synthetase [glutamine-hydrolyzing] (EC 6.3.5.4) (Glutamine-dependent asparagine synthetase) (Cell cycle control protein TS11) 1.583 3 MTRR_HUMAN Methionine synthase reductase, mitochondrial (MSR) (EC 1.16.1.8) 1.583 2 NCPR_HUMAN NADPH--cytochrome P450 reductase (CPR) (P450R) (EC 1.6.2.4) 1.58 4 PUR1_HUMAN Amidophosphoribosyltransferase (ATase) (EC 2.4.2.14) (Glutamine phosphoribosylpyrophosphate amidotransferase) (GPAT) 1.565 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)] 1.495 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 1.495 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 1.441 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)] 1.388 7 ADH1B_HUMAN Alcohol dehydrogenase 1B (EC 1.1.1.1) (Alcohol dehydrogenase subunit beta) 1.388 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) 1.388 3 DHSO_HUMAN Sorbitol dehydrogenase (EC 1.1.1.14) (L-iditol 2-dehydrogenase) 1.388 4 ADH1G_HUMAN Alcohol dehydrogenase 1C (EC 1.1.1.1) (Alcohol dehydrogenase subunit gamma) 1.388 1 ADH4_HUMAN Alcohol dehydrogenase 4 (EC 1.1.1.1) (Alcohol dehydrogenase class II pi chain) 1.388 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.-) 1.388 5 ADH1A_HUMAN Alcohol dehydrogenase 1A (EC 1.1.1.1) (Alcohol dehydrogenase subunit alpha) 1.388 3 QOR_HUMAN Quinone oxidoreductase (EC 1.6.5.5) (NADPH:quinone reductase) (Zeta-crystallin) 1.251 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) 1.251 1 DLDH_HUMAN Dihydrolipoyl dehydrogenase, mitochondrial (EC 1.8.1.4) (Dihydrolipoamide dehydrogenase) (Glycine cleavage system L protein) 1.251 10 GSHR_HUMAN Glutathione reductase, mitochondrial (GRase) (GR) (EC 1.8.1.7) 1.164 4 GSHB_HUMAN Glutathione synthetase (GSH synthetase) (GSH-S) (EC 6.3.2.3) (Glutathione synthase) 1.118 2 GMPR2_HUMAN GMP reductase 2 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 2) (Guanosine monophosphate reductase 2) 1.118 3 GMPR1_HUMAN GMP reductase 1 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 1) (Guanosine monophosphate reductase 1) 1.059 4 GUAA_HUMAN GMP synthase [glutamine-hydrolyzing] (EC 6.3.5.2) (Glutamine amidotransferase) (GMP synthetase) 1.05 4 OTC_HUMAN Ornithine carbamoyltransferase, mitochondrial (EC 2.1.3.3) (Ornithine transcarbamylase) (OTCase) 1.022 4 TY3H_HUMAN Tyrosine 3-monooxygenase (EC 1.14.16.2) (Tyrosine 3-hydroxylase) (TH) 0.944 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)] 0.943 1 SLC31_HUMAN Neutral and basic amino acid transport protein rBAT (NBAT) (B(0,+)-type amino acid transport protein) (D2h) 0.92 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) 0.912 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] 0.904 1 TGM7_HUMAN Protein-glutamine gamma-glutamyltransferase Z (Transglutaminase Z) (TGase Z) (TG(Z)) (TGZ) (EC 2.3.2.13) (Transglutaminase-7) (TGase-7) 0.904 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) 0.904 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) 0.904 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) 0.904 1 TGM5_HUMAN Protein-glutamine gamma-glutamyltransferase 5 (EC 2.3.2.13) (Transglutaminase-5) (TGase-5) (Transglutaminase X) (TGase X) (TG(X)) (TGX) 0.904 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) 0.904 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] 0.904 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) 0.846 4 DCPS_HUMAN Scavenger mRNA-decapping enzyme DcpS (EC 3.-.-.-) (DCS-1) (Hint-related 7meGMP-directed hydrolase) (Histidine triad protein member 5) (HINT-5) 0.829 2 APT_HUMAN Adenine phosphoribosyltransferase (APRT) (EC 2.4.2.7) 0.829 3 HPRT_HUMAN Hypoxanthine-guanine phosphoribosyltransferase (HGPRTase) (HGPRT) (EC 2.4.2.8) 0.776 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)] 0.77 1 AIFM1_HUMAN Apoptosis-inducing factor 1, mitochondrial (EC 1.-.-.-) (Programmed cell death protein 8) 0.757 3 LAT2_HUMAN Large neutral amino acids transporter small subunit 2 (L-type amino acid transporter 2) (hLAT2) (Solute carrier family 7 member 8) 0.757 2 S12A5_HUMAN Solute carrier family 12 member 5 (Electroneutral potassium-chloride cotransporter 2) (K-Cl cotransporter 2) (hKCC2) (Neuronal K-Cl cotransporter) 0.757 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) 0.757 3 CTR3_HUMAN Cationic amino acid transporter 3 (CAT-3) (Cationic amino acid transporter y+) (Solute carrier family 7 member 3) 0.757 1 S12A7_HUMAN Solute carrier family 12 member 7 (Electroneutral potassium-chloride cotransporter 4) (K-Cl cotransporter 4) 0.757 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) 0.757 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 0.757 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 0.757 2 CTR2_HUMAN Low affinity cationic amino acid transporter 2 (CAT-2) (CAT2) (Solute carrier family 7 member 2) 0.757 3 XCT_HUMAN Cystine/glutamate transporter (Amino acid transport system xc-) (xCT) (Solute carrier family 7 member 11) (Calcium channel blocker resistance protein CCBR1) 0.757 3 CTR4_HUMAN Cationic amino acid transporter 4 (CAT-4) (CAT4) (Solute carrier family 7 member 4) 0.709 3 PTGD2_HUMAN nil 0.709 1 GSTA3_HUMAN Glutathione S-transferase A3 (EC 2.5.1.18) (Glutathione S-transferase A3-3) (GST class-alpha member 3) 0.709 4 GSTM2_HUMAN Glutathione S-transferase Mu 2 (EC 2.5.1.18) (GSTM2-2) (GST class-mu 2) 0.709 8 GSTP1_HUMAN Glutathione S-transferase P (EC 2.5.1.18) (GST class-pi) (GSTP1-1) 0.709 1 GSTM5_HUMAN Glutathione S-transferase Mu 5 (EC 2.5.1.18) (GSTM5-5) (GST class-mu 5) 0.709 1 GSTT1_HUMAN Glutathione S-transferase theta-1 (EC 2.5.1.18) (GST class-theta-1) (Glutathione transferase T1-1) 0.709 1 GSTT2_HUMAN Glutathione S-transferase theta-2 (EC 2.5.1.18) (GST class-theta-2) 0.709 1 Q5TZY3_HUMAN nil 0.709 1 GSTA5_HUMAN Glutathione S-transferase A5 (EC 2.5.1.18) (Glutathione S-transferase A5-5) (GST class-alpha member 5) 0.709 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) 0.709 1 GSTA4_HUMAN Glutathione S-transferase A4 (EC 2.5.1.18) (Glutathione S-transferase A4-4) (GST class-alpha member 4) 0.709 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) 0.709 1 SYV_HUMAN nil 0.709 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) 0.709 1 GSTM3_HUMAN Glutathione S-transferase Mu 3 (EC 2.5.1.18) (GSTM3-3) (hGSTM3-3) (GST class-mu 3) 0.709 1 GSTO1_HUMAN Glutathione S-transferase omega-1 (GSTO-1) (EC 2.5.1.18) 0.709 1 GSTM4_HUMAN Glutathione S-transferase Mu 4 (EC 2.5.1.18) (GSTM4-4) (GST class-mu 4) (GST-Mu2) 0.709 2 MAAI_HUMAN Maleylacetoacetate isomerase (MAAI) (EC 5.2.1.2) (Glutathione S-transferase zeta 1) (EC 2.5.1.18) (GSTZ1-1) 0.695 3 AMPD1_HUMAN AMP deaminase 1 (EC 3.5.4.6) (Myoadenylate deaminase) (AMP deaminase isoform M) 0.695 4 ADA_HUMAN Adenosine deaminase (EC 3.5.4.4) (Adenosine aminohydrolase) 0.695 2 AMPD2_HUMAN AMP deaminase 2 (EC 3.5.4.6) (AMP deaminase isoform L) 0.695 2 AMPD3_HUMAN AMP deaminase 3 (EC 3.5.4.6) (AMP deaminase isoform E) (Erythrocyte AMP deaminase) 0.632 2 NCB5R_HUMAN nil #### component 26: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.677 117 SUB706 O=C-C-C-C-C(O)-C 0.347 197 SUB694 O=C-C-C-C-C-O 0.336 253 SUB433 C(-C)(-C)(=O) 0.319 192 SUB463 O-C-C=O 0.319 192 SUB538 O=C-C-O 0.269 234 SUB820 CC1C(O)CCCC1 0.164 272 SUB799 CC1CC(O)CCC1 0.05 330 SUB778 CC1CCC(O)CC1 0.046 12 SUB867 OC1C(O)CCC1 0.043 90 SUB606 O=C-C-O-C # positive weight on protein domain 0.564 2 PF00191 Annexin 0.49 1 PF02155 Glucocorticoid receptor 0.27 1 PF01735 Lysophospholipase catalytic domain 0.262 8 PF00079 Serpin (serine protease inhibitor), 0.165 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.161 26 PF00105 Zinc finger, C4 type (two domains), 0.153 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.153 1 PF08070 DTHCT (NUC029), region 0.153 1 PF00204 DNA gyrase B 0.11 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.101 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.1 6 PF00168 C2 domain 0.083 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.083 12 PF03953 Tubulin C-terminal domain 0.081 3 PF00102 Protein-tyrosine phosphatase 0.063 1 PF00557 Metallopeptidase family M24 0.057 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.057 1 PF02180 Bcl-2 homology region 4 0.049 1 PF00554 Rel homology domain (RHD), 0.044 4 PF00254 FKBP-type peptidyl-prolyl cis-trans isomerase 0.043 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.043 3 PF00183 Hsp90 protein 0.042 4 PF00229 TNF(Tumour Necrosis Factor), family 0.035 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.035 1 PF08035 Opioids neuropeptide 0.035 1 PF12497 Estrogen receptor beta 0.035 1 PF00976 Corticotropin ACTH domain 0.033 1 PF03062 MBOAT family 0.032 1 PF02173 pKID domain 0.029 4 PF01477 PLAT/LH2 domain 0.027 1 PF00385 chromo (CHRromatin Organisation MOdifier), domain 0.027 9 PF00048 Small cytokines (intecrine/chemokine), , interleukin-8 like 0.026 11 PF07690 Major Facilitator Superfamily 0.024 1 PF02159 Oestrogen receptor 0.023 2 PF00170 bZIP transcription factor 0.022 13 PF00005 ABC transporter 0.02 10 PF00664 ABC transporter transmembrane region 0.02 2 PF00151 Lipase 0.02 3 PF00656 Caspase domain 0.019 2 PF01347 Lipoprotein amino terminal region 0.019 1 PF08771 Rapamycin binding domain 0.019 1 PF02259 FAT domain 0.019 1 PF02260 FATC domain 0.018 2 PF00341 Platelet-derived growth factor (PDGF), 0.018 13 PF03171 2OG-Fe(II), oxygenase superfamily 0.017 3 PF00531 Death domain 0.016 1 PF03662 Glycosyl hydrolase family 79, N-terminal domain 0.015 1 PF07648 Kazal-type serine protease inhibitor domain 0.014 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.014 1 PF02025 Interleukin 5 0.014 1 PF00094 von Willebrand factor type D domain 0.014 2 PF02525 Flavodoxin-like fold 0.014 1 PF08742 C8 domain 0.014 1 PF01826 Trypsin Inhibitor like cysteine rich domain 0.013 2 PF00305 Lipoxygenase 0.013 2 PF00176 SNF2 family N-terminal domain 0.013 2 PF03137 Organic Anion Transporter Polypeptide (OATP), family 0.012 1 PF00975 Thioesterase domain 0.012 1 PF08659 KR domain 0.012 3 PF00271 Helicase conserved C-terminal domain 0.012 1 PF02801 Beta-ketoacyl synthase, C-terminal domain 0.012 1 PF00109 Beta-ketoacyl synthase, N-terminal domain 0.012 1 PF00698 Acyl transferase domain 0.011 2 PF00432 Prenyltransferase and squalene oxidase repeat 0.01 2 PF00493 MCM2/3/5 family 0.009 1 PF01596 O-methyltransferase 0.008 2 PF01391 Collagen triple helix repeat (20 copies), 0.008 1 PF02758 PAAD/DAPIN/Pyrin domain 0.007 2 PF00224 Pyruvate kinase, barrel domain 0.007 2 PF02887 Pyruvate kinase, alpha/beta domain 0.007 8 PF00023 Ankyrin repeat 0.006 1 PF02166 Androgen receptor 0.006 2 PF03360 Glycosyltransferase family 43 0.006 3 PF00167 Fibroblast growth factor 0.006 1 PF00489 Interleukin-6/G-CSF/MGF family 0.006 1 PF00377 Prion/Doppel alpha-helical domain 0.006 2 PF00040 Fibronectin type II domain 0.005 1 PF02394 Interleukin-1 propeptide 0.005 2 PF01082 Copper type II ascorbate-dependent monooxygenase, N-terminal domain 0.005 1 PF00274 Fructose-bisphosphate aldolase class-I 0.005 1 PF02460 Patched family 0.005 1 PF00340 Interleukin-1 / 18 0.005 2 PF00354 Pentaxin family 0.005 2 PF07884 Vitamin K epoxide reductase family 0.004 1 PF00969 Class II histocompatibility antigen, beta domain 0.004 1 PF03921 Intercellular adhesion molecule (ICAM), , N-terminal domain 0.004 2 PF01061 ABC-2 type transporter 0.004 1 PF02161 Progesterone receptor 0.004 2 PF03623 Focal adhesion targeting region 0.004 5 PF00071 Ras family 0.003 1 PF06448 Domain of Unknown Function (DUF1081), 0.003 6 PF01023 S-100/ICaBP type calcium binding domain 0.003 2 PF00622 SPRY domain 0.003 3 PF00643 B-box zinc finger 0.003 1 PF12491 Apolipoprotein B100 C terminal 0.002 20 PF00067 Cytochrome P450 0.002 1 PF00342 Phosphoglucose isomerase 0.002 6 PF00074 Pancreatic ribonuclease 0.001 3 PF00550 Phosphopantetheine attachment site # high scoring drugs 8.322 1 444033 lesonide 8.322 1 63006 esonide 8.322 2 6215 andone 8.322 1 5311066 dnacinolone 8.322 3 82153 nisolide 8.322 2 15209 randrenolide 8.322 2 9642 ocinonide 8.322 2 443958 inonide 8.12 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 7.749 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 7.749 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 7.749 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 7.749 2 36314 litaxel 7.749 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 7.749 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 7.749 2 5381226 ampicin 7.749 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 7.749 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 7.749 4 5284596 oxone 7.749 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 7.749 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 7.749 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 7.749 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 7.749 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 7.749 4 5360515 trexone 7.749 3 5284570 romorphone 7.749 1 4114 9-methoxyfuro[3,2-g]chromen-7-one 7.749 1 6323452 hylnaloxonium 7.749 2 6323490 ABUTIN 7.749 3 5284603 codone 7.749 3 5284569 ydrocodeinone 7.749 1 5284604 morphone 7.617 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 7.547 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 7.547 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 7.547 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 7.547 1 5280343 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one 7.547 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 7.547 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 7.547 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 7.547 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 7.547 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 7.547 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 7.547 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 7.547 2 148124 etaxel 7.547 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 7.547 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 7.547 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 7.547 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 7.547 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 7.547 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 7.547 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 7.285 5 50294 9-ethyl-4,6-dioxo-10-propyl-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid 6.939 1 439492 rolimus 6.807 1 6447131 ecrolimus 6.769 2 31304 rotoxinum 6.567 1 446320 (2R,3S,4R,5R)-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxy-hexanamide 6.475 2 3339 isopropyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-propanoate 6.475 4 3278 2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid 5.453 1 150310 xymexrenone 5.453 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 5.453 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 5.453 2 72281 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one 5.453 1 13769 (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione 5.363 1 5288609 (2R,4S,5S)-4-hydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid 5.363 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 5.363 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 5.363 1 448235 (E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6R)-6-hydroxy-2-oxo-azepan-3-yl]-2-methoxy-8,8-dimethyl-non-6-enamide 5.363 2 444390 (2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid 5.363 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 5.363 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 5.321 2 5284592 (6aR,10aR)-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one 5.161 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 5.161 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 4.989 3 2157 (2-butylbenzofuran-3-yl)-[4-(2-diethylaminoethyloxy)-3,5-diiodo-phenyl]methanone 4.989 1 448660 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N,N-dimethyl-benzofuran-6-sulfonamide 4.989 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 4.989 10 5287969 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidyl]chromen-4-one 4.989 6 115100 N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-7-yl]-4-(4-phenylbutoxy)benzamide 4.989 3 5280961 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one 4.989 1 107971 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one 4.989 1 448661 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-(4-sulfamoylphenyl)benzofuran-6-sulfonamide 4.643 1 3152 2-[(1-benzyl-4-piperidyl)methyl]-5,6-dimethoxy-indan-1-one 4.643 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 4.473 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 4.473 2 5281078 2-morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoate 4.473 2 446541 (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid 4.473 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 4.341 3 65981 2-ethoxy-4-[2-[[(1S)-3-methyl-1-[2-(1-piperidyl)phenyl]butyl]amino]-2-oxo-ethyl]benzoic acid 4.179 1 1949 [4-[6-[allyl(methyl)amino]hexoxy]-2-fluoro-phenyl]-(4-bromophenyl)methanone 4.179 1 3180 1-(4-butoxyphenyl)-3-(1-piperidyl)propan-1-one 4.179 2 5035 [6-hydroxy-2-(4-hydroxyphenyl)benzothiophen-3-yl]-[4-[2-(1-piperidyl)ethoxy]phenyl]methanone 4.15 3 4893 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2-furyl)methanone 4.047 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 4.009 4 3869 2-hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenyl-propyl)amino]ethyl]benzamide 3.877 2 2583 5-[3-(tert-butylamino)-2-hydroxy-propoxy]-3,4-dihydro-1H-quinolin-2-one 3.832 4 6167 N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide 3.7 2 27686 5-[3-(2-carboxy-4-oxo-chromen-6-yl)oxy-2-hydroxy-propoxy]-4-oxo-chromene-2-carboxylic acid 3.63 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 3.63 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 # high scoring proteins 20.9 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 19.04 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 15.025 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) 15.025 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 11.676 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)] 4.252 5 BCL2_HUMAN Apoptosis regulator Bcl-2 4.073 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 3.843 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] 3.643 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 3.408 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)] 3.408 2 HEP2_HUMAN Heparin cofactor 2 (Heparin cofactor II) (HC-II) (Protease inhibitor leuserpin-2) (HLS2) (Serpin D1) 3.408 5 PAI1_HUMAN Plasminogen activator inhibitor 1 (PAI-1) (PAI) (Endothelial plasminogen activator inhibitor) (Serpin E1) 3.408 4 ANT3_HUMAN Antithrombin-III (ATIII) (Serpin C1) 3.408 1 SPB5_HUMAN Serpin B5 (Peptidase inhibitor 5) (PI-5) (Maspin) 3.408 2 THBG_HUMAN Thyroxine-binding globulin (T4-binding globulin) (Serpin A7) 3.408 17 CBG_HUMAN Corticosteroid-binding globulin (CBG) (Transcortin) (Serpin A6) 3.408 2 A1AT_HUMAN Alpha-1-antitrypsin (Alpha-1 protease inhibitor) (Alpha-1-antiproteinase) (Serpin A1) [Cleaved into: Short peptide from AAT (SPAAT)] 3.215 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 2.552 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 2.552 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 2.552 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) 2.54 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 2.457 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 2.313 7 RARB_HUMAN Retinoic acid receptor beta (RAR-beta) (Nuclear receptor subfamily 1 group B member 2) (RAR-epsilon) (HBV-activated protein) 2.313 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) 2.313 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) 2.313 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 2.313 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) 2.313 1 HNF4G_HUMAN Hepatocyte nuclear factor 4-gamma (HNF-4-gamma) (Nuclear receptor subfamily 2 group A member 2) 2.313 6 PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group C member 3) 2.313 8 RXRB_HUMAN Retinoic acid receptor RXR-beta (Retinoid X receptor beta) (Nuclear receptor subfamily 2 group B member 2) 2.313 10 RARG2_HUMAN nil 2.313 6 RARG1_HUMAN nil 2.313 7 PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (PPAR-alpha) (Nuclear receptor subfamily 1 group C member 1) 2.313 9 VDR_HUMAN Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily 1 group I member 1) 2.313 8 THB1_HUMAN nil 2.313 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) 2.313 6 MCR_HUMAN Mineralocorticoid receptor (MR) (Nuclear receptor subfamily 3 group C member 2) 2.313 1 ERR3_HUMAN Estrogen-related receptor gamma (Estrogen receptor-related protein 3) (ERR gamma-2) (Nuclear receptor subfamily 3 group B member 3) 2.313 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) 2.313 6 PXR_HUMAN nil 2.313 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 2.313 7 RARA_HUMAN Retinoic acid receptor alpha (RAR-alpha) (Nuclear receptor subfamily 1 group B member 1) 2.313 1 THB2_HUMAN nil 2.265 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) 2.229 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] 2.042 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) 1.922 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)] 1.722 3 CREB1_HUMAN Cyclic AMP-responsive element-binding protein 1 (cAMP-responsive element-binding protein 1) (CREB-1) 1.721 2 TBA2_HUMAN nil 1.721 6 TBB2_HUMAN nil 1.721 2 TBAK_HUMAN nil 1.721 2 TBB4Q_HUMAN Putative tubulin beta-4q chain 1.721 2 TBB4_HUMAN Tubulin beta-4 chain (Tubulin 5 beta) 1.721 2 TBB3_HUMAN Tubulin beta-3 chain (Tubulin beta-III) (Tubulin beta-4 chain) 1.721 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 1.721 2 TBA6_HUMAN nil 1.721 2 TBA8_HUMAN Tubulin alpha-8 chain (Alpha-tubulin 8) (Tubulin alpha chain-like 2) 1.721 2 TBA3_HUMAN nil 1.721 2 TBA1_HUMAN nil 1.721 6 TBB1_HUMAN Tubulin beta-1 chain 1.675 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 1.675 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 1.655 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) 1.613 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 1.542 1 CHD1_HUMAN Chromodomain-helicase-DNA-binding protein 1 (CHD-1) (EC 3.6.1.-) (ATP-dependent helicase CHD1) 1.461 1 MUC2_HUMAN Mucin-2 (MUC-2) (Intestinal mucin-2) 1.439 1 Q8N3E9_HUMAN nil 1.439 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) 1.439 1 Q15111_HUMAN nil 1.42 1 KPCB_HUMAN Protein kinase C beta type (PKC-beta) (PKC-B) (EC 2.7.11.13) 1.42 2 KPCA_HUMAN Protein kinase C alpha type (PKC-alpha) (PKC-A) (EC 2.7.11.13) 1.147 2 SOAT1_HUMAN Sterol O-acyltransferase 1 (EC 2.3.1.26) (Cholesterol acyltransferase 1) (Acyl-coenzyme A:cholesterol acyltransferase 1) (ACAT-1) 1.104 2 DAX1_HUMAN nil 1.033 5 TOP1_HUMAN DNA topoisomerase 1 (EC 5.99.1.2) (DNA topoisomerase I) 1.033 2 TOP1M_HUMAN DNA topoisomerase I, mitochondrial (TOP1mt) (EC 5.99.1.2) 0.966 2 LIPP_HUMAN Pancreatic triacylglycerol lipase (Pancreatic lipase) (PL) (EC 3.1.1.3) 0.966 3 LIPL_HUMAN Lipoprotein lipase (LPL) (EC 3.1.1.34) 0.813 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) 0.789 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 0.789 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 0.724 3 FKB1A_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP1A (PPIase FKBP1A) (EC 5.2.1.8) (FK506-binding protein 1A) (FKBP-1A) (Rotamase) (Immunophilin FKBP12) (12 kDa FK506-binding protein) (12 kDa FKBP) (FKBP-12) 0.724 1 FKB1B_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP1B (PPIase FKBP1B) (EC 5.2.1.8) (FK506-binding protein 1B) (FKBP-1B) (Rotamase) (Immunophilin FKBP12.6) (12.6 kDa FK506-binding protein) (12.6 kDa FKBP) (FKBP-12.6) (h-FKBP-12) 0.724 2 FKBP4_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP4 (PPIase FKBP4) (EC 5.2.1.8) (FK506-binding protein 4) (FKBP-4) (Rotamase) (HSP-binding immunophilin) (HBI) (Immunophilin FKBP52) (52 kDa FK506-binding protein) (52 kDa FKBP) (FKBP-52) (59 kDa immunophilin) (p59) (FKBP59) [Cleaved into: Peptidyl-prolyl cis-trans isomerase FKBP4, N-terminally processed] 0.724 1 FKBP3_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP3 (PPIase FKBP3) (EC 5.2.1.8) (FK506-binding protein 3) (FKBP-3) (Rotamase) (Immunophilin FKBP25) (25 kDa FK506-binding protein) (25 kDa FKBP) (FKBP-25) (Rapamycin-selective 25 kDa immunophilin) 0.687 1 CD40L_HUMAN CD40 ligand (CD40-L) (Tumor necrosis factor ligand superfamily member 5) (TNF-related activation protein) (TRAP) (T-cell antigen Gp39) (CD antigen CD154) [Cleaved into: CD40 ligand, membrane form, CD40 ligand, soluble form] 0.687 1 TNFC_HUMAN Lymphotoxin-beta (LT-beta) (Tumor necrosis factor C) (TNF-C) (Tumor necrosis factor ligand superfamily member 3) 0.687 12 TNFA_HUMAN Tumor necrosis factor (TNF-alpha) (Tumor necrosis factor ligand superfamily member 2) (TNF-a) (Cachectin) [Cleaved into: Tumor necrosis factor, membrane form, Tumor necrosis factor, soluble form] 0.687 2 TN13B_HUMAN Tumor necrosis factor ligand superfamily member 13B (TNF- and APOL-related leukocyte expressed ligand 1) (TALL-1) (B lymphocyte stimulator) (BLyS) (B-cell-activating factor) (BAFF) (Dendritic cell-derived TNF-like molecule) (CD antigen CD257) [Cleaved into: Tumor necrosis factor ligand superfamily member 13b, membrane form, Tumor necrosis factor ligand superfamily member 13b, soluble form] 0.675 1 APOB_HUMAN Apolipoprotein B-100 (Apo B-100) [Cleaved into: Apolipoprotein B-48 (Apo B-48)] 0.503 1 ATRX_HUMAN Transcriptional regulator ATRX (EC 3.6.1.-) (ATP-dependent helicase ATRX) (X-linked helicase II) (X-linked nuclear protein) (XNP) (Znf-HX) 0.494 1 HPSE_HUMAN Heparanase (EC 3.2.-.-) (Heparanase-1) (Hpa1) (Endo-glucoronidase) [Cleaved into: Heparanase 8 kDa subunit, Heparanase 50 kDa subunit] 0.494 3 JUN_HUMAN Transcription factor AP-1 (Activator protein 1) (AP1) (Proto-oncogene c-Jun) (V-jun avian sarcoma virus 17 oncogene homolog) (p39) 0.412 1 IL5_HUMAN Interleukin-5 (IL-5) (T-cell replacing factor) (TRF) (Eosinophil differentiation factor) (B-cell differentiation factor I) 0.411 1 MTP_HUMAN Microsomal triglyceride transfer protein large subunit 0.361 5 VEGFA_HUMAN Vascular endothelial growth factor A (VEGF-A) (Vascular permeability factor) (VPF) 0.361 1 PLGF_HUMAN Placenta growth factor (PlGF) 0.36 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) 0.36 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 0.36 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) #### component 27: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.534 37 SUB789 SC1CCC(N)CC1 0.534 37 SUB726 Sc1ccc(N)cc1 0.373 2 SUB811 SC1CC(Cl)CCC1 0.373 2 SUB748 Sc1cc(Cl)ccc1 0.304 99 SUB35 >= 2 S 0.166 199 SUB533 S-C:C-[#1] 0.134 54 SUB716 Cc1ccc(S)cc1 0.106 56 SUB779 CC1CCC(S)CC1 0.045 113 SUB484 N-S-C:C # positive weight on protein domain 0.815 4 PF00194 Eukaryotic-type carbonic anhydrase 0.273 3 PF08403 Amino acid permease N-terminal 0.273 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.273 2 PF02254 TrkA-N domain 0.134 14 PF00324 Amino acid permease 0.101 4 PF00690 Cation transporter/ATPase, N-terminus 0.101 4 PF00689 Cation transporting ATPase, C-terminus 0.09 5 PF00122 E1-E2 ATPase 0.08 6 PF00702 haloacid dehalogenase-like hydrolase 0.062 7 PF01007 Inward rectifier potassium channel 0.05 3 PF00102 Protein-tyrosine phosphatase 0.049 29 PF00520 Ion transport protein 0.045 1 PF02146 Sir2 family 0.039 1 PF10420 Cytokine interleukin-12p40 C-terminus 0.036 1 PF01916 Deoxyhypusine synthase 0.034 7 PF01471 Putative peptidoglycan binding domain 0.034 7 PF00045 Hemopexin 0.031 8 PF00413 Matrixin 0.031 1 PF09396 Thrombin light chain 0.027 1 PF02038 ATP1G1/PLM/MAT8 family 0.026 2 PF00040 Fibronectin type II domain 0.026 2 PF02803 Thiolase, C-terminal domain 0.026 2 PF00108 Thiolase, N-terminal domain 0.022 18 PF00043 Glutathione S-transferase, C-terminal domain 0.021 43 PF00069 Protein kinase domain 0.021 19 PF02798 Glutathione S-transferase, N-terminal domain 0.02 1 PF08983 Domain of unknown function (DUF1856), 0.014 1 PF00186 Dihydrofolate reductase 0.014 2 PF00273 Serum albumin family 0.011 3 PF00167 Fibroblast growth factor 0.01 1 PF06387 D1 dopamine receptor-interacting protein (calcyon), 0.008 10 PF00664 ABC transporter transmembrane region 0.008 3 PF00147 Fibrinogen beta and gamma chains, C-terminal globular domain 0.008 1 PF11857 Domain of unknown function (DUF3377), 0.008 3 PF08702 Fibrinogen alpha/beta chain family 0.007 2 PF01068 ATP dependent DNA ligase domain 0.007 2 PF04679 ATP dependent DNA ligase C terminal region 0.006 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.005 1 PF00778 DIX domain 0.005 4 PF03098 Animal haem peroxidase 0.005 1 PF00184 Neurohypophysial hormones, C-terminal Domain 0.005 1 PF04055 Radical SAM superfamily 0.005 1 PF08833 Axin beta-catenin binding domain 0.005 1 PF02897 Prolyl oligopeptidase, N-terminal beta-propeller domain 0.005 2 PF00020 TNFR/NGFR cysteine-rich region 0.005 13 PF00005 ABC transporter 0.005 1 PF08499 3"5"-cyclic nucleotide phosphodiesterase N-terminal 0.005 3 PF00002 7 transmembrane receptor (Secretin family), 0.005 6 PF00051 Kringle domain 0.005 3 PF02793 Hormone receptor domain 0.004 1 PF00265 Thymidine kinase 0.004 1 PF01731 Arylesterase 0.004 1 PF03662 Glycosyl hydrolase family 79, N-terminal domain 0.004 1 PF01369 Sec7 domain 0.004 1 PF08466 Inward rectifier potassium channel N-terminal 0.003 2 PF03099 Biotin/lipoate A/B protein ligase family 0.003 2 PF00024 PAN domain 0.003 1 PF00230 Major intrinsic protein 0.003 1 PF12160 Fibrinogen alpha C domain 0.002 3 PF00615 Regulator of G protein signaling domain 0.002 2 PF00474 Sodium:solute symporter family 0.002 3 PF01462 Leucine rich repeat N-terminal domain 0.001 2 PF01234 NNMT/PNMT/TEMT family 0.001 3 PF00058 Low-density lipoprotein receptor repeat class B 0.001 3 PF02852 Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain # high scoring drugs 24.462 1 3038 4,5-dichlorobenzene-1,3-disulfonamide 23.106 7 3019 7-chloro-3-methyl-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide 10.797 1 448661 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-(4-sulfamoylphenyl)benzofuran-6-sulfonamide 10.797 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 10.797 6 3647 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 10.797 5 2315 3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 10.607 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 9.379 6 5560 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 9.379 1 5328 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide 9.379 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 9.379 1 4870 6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 9.379 6 4121 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 9.379 5 2343 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 9.379 5 2720 6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 9.379 1 5289420 O-propyl N-(4-sulfamoylphenyl)carbamothioate 9.379 1 1387 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide 9.379 5 3639 6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 8.023 2 2662 4-[5-(p-tolyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide 8.023 2 5353980 (3E)-6-oxo-3-[[4-(2-pyridylsulfamoyl)phenyl]hydrazono]cyclohexa-1,4-diene-1-carboxylic acid 8.023 1 3092847 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide 8.023 1 5289321 (3Z)-3-[(3S)-3-hydroxy-3-methyl-indolin-2-ylidene]-5-[(4-hydroxy-1-piperidyl)sulfonyl]indolin-2-one 8.023 1 5288108 (2R)-3-(1H-indol-3-yl)-2-[[4-(4-phenyl-1-piperidyl)phenyl]sulfonylamino]propanoic acid 8.023 5 6307 7-chloro-2-ethyl-4-oxo-2,3-dihydro-1H-quinazoline-6-sulfonamide 8.023 1 193512 (2-amino-5-sulfamoyl-phenyl)mercury 8.023 1 5288527 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide 8.023 1 1707 4-(5-bromo-2-oxo-indol-3-yl)azobenzenesulfonamide 8.023 1 2608 4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide 8.023 2 3440 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid 8.023 1 5330608 4-[[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino]benzenesulfonamide 8.023 1 5288596 N-[4-[[(1R)-1-(hydroxycarbamoyl)-2-methyl-propyl]-(2-morpholinoethyl)sulfamoyl]phenyl]-4-pentyl-benzamide 8.023 1 17134 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide 8.023 1 5287990 4-[[5-[(4-aminocyclohexyl)amino]-3-isopropyl-pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethyl-benzenesulfonamide 8.023 2 4170 7-chloro-2-methyl-3-(o-tolyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide 7.833 1 34633 ethyl N-[10-(3-morpholinopropanoyl)phenothiazin-2-yl]carbamate 7.833 1 5287989 5-chloro-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine 7.833 1 2955 4-(4-aminophenyl)sulfonylaniline 7.833 3 97535 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 7.833 1 123648 2-nitro-5-sulfanyl-benzoic acid 7.486 1 1944 2-[[2,6-dimethyl-4-[[2-(o-tolyl)acetyl]amino]phenyl]sulfonylamino]acetic acid 3.141 1 1759 4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide 2.951 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 2.951 1 4438 naphthalene-1,3,6-trisulfonic acid 1.784 1 5226 1,2,3,4-tetrahydroisoquinoline-7-sulfonamide 1.784 2 4911 4-(dipropylsulfamoyl)benzoic acid 1.784 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 1.784 1 4347 N-benzyl-4-sulfamoyl-benzamide 1.784 10 3488 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-benzamide 1.784 1 446240 4-sulfamoyl-N-[(2,3,4-trifluorophenyl)methyl]benzamide 1.784 1 446241 4-sulfamoyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide 1.784 4 3475 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(p-tolylsulfonyl)urea 1.784 1 1989 1-(4-acetylphenyl)sulfonyl-3-cyclohexyl-urea 1.784 1 446237 N-[(4-fluorophenyl)methyl]-4-sulfamoyl-benzamide 1.784 1 446238 N-[(2,4-difluorophenyl)methyl]-4-sulfamoyl-benzamide 1.784 1 446242 4-sulfamoyl-N-[(3,4,5-trifluorophenyl)methyl]benzamide 1.784 1 5505 1-butyl-3-(p-tolylsulfonyl)urea 1.784 1 5503 1-(azepan-1-yl)-3-(p-tolylsulfonyl)urea 1.784 1 5289159 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide 1.784 1 1758 N-(4-aminobutyl)-4-sulfamoyl-benzamide 1.784 1 445770 N-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-sulfamoyl-benzamide 1.784 3 104865 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide 1.784 1 2144 N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-sulfamoyl-benzamide 1.784 1 446276 N-[(2R)-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide 1.784 2 3476 4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide 1.784 1 446165 (2R)-6-methoxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hex-4-ynoic acid 1.784 1 446277 N-[(2S)-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide 1.784 1 446239 N-[(2,5-difluorophenyl)methyl]-4-sulfamoyl-benzamide 1.784 1 119607 4-(5-methyl-3-phenyl-isoxazol-4-yl)benzenesulfonamide 1.784 1 448660 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N,N-dimethyl-benzofuran-6-sulfonamide 1.784 1 4288 N-[(2,6-difluorophenyl)methyl]-4-sulfamoyl-benzamide 1.784 1 444698 (3R)-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 1.784 1 5496599 N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoyl-benzamide 1.784 1 3478 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide 1.784 1 4290 N-[(2-fluorophenyl)methyl]-4-sulfamoyl-benzamide 1.723 1 4369103 (4R)-4-hydroxy-1,1-dioxo-2-(2-thienylmethyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 1.723 1 1604 2-(3-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 1.723 2 5312154 (3Z)-3-[hydroxy-(2-pyridylamino)methylene]-2-methyl-1,1-dioxo-thieno[2,3-e]thiazin-4-one 1.723 1 5287415 (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(methanesulfonamido)pyrrolidine-2-carbohydroxamic acid 1.723 1 449096 4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid 1.723 1 3154 4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 1.723 1 4369101 (4S)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 1.723 1 1514 2-(3-methoxyphenyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 1.723 1 3013848 (4R)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 1.723 1 5284549 (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 1.723 1 4369102 (4R)-4-(ethylamino)-2-(2-methoxyethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 1.723 1 444612 (4R)-4-hydroxy-2-(4-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 1.723 1 5281106 (3E)-3-[hydroxy-[(5-methylthiazol-2-yl)amino]methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 1.723 1 5288859 (4S,6S)-6-methyl-4-(methylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 1.723 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 1.723 2 68844 (4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 1.723 1 4369172 2-(3-hydroxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 1.723 1 5288814 (3R)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carbohydroxamic acid 1.723 1 4369171 2-(3-methoxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 1.723 1 4316 N2-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide 1.595 4 5568 N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine 1.595 12 4940 1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one 1.595 4 5566 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine 1.595 3 18104 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one 1.595 1 123619 5-chloro-2-(6-methyl-3-pyridyl)-3-(4-methylsulfonylphenyl)pyridine 1.595 3 4747 10-[3-(4-hydroxy-1-piperidyl)propyl]phenothiazine-2-carbonitrile 1.595 1 448317 1-[4-[4-[4-(2-ethoxyphenyl)sulfanyl-3-nitro-phenyl]-2-pyridyl]piperazin-1-yl]ethanone # high scoring proteins 15.49 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 15.49 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 15.49 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 15.49 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) 15.021 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) 15.021 1 Q5SQR9_HUMAN nil 7.338 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 7.338 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 7.338 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 6.609 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) 6.609 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 6.609 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 6.44 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 2.091 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] 2.091 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] 1.719 1 SIRT5_HUMAN NAD-dependent deacetylase sirtuin-5 (EC 3.5.1.-) (SIR2-like protein 5) 1.692 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) 1.525 1 AT8A1_HUMAN Probable phospholipid-transporting ATPase IA (EC 3.6.3.1) (Chromaffin granule ATPase II) (ATPase class I type 8A member 1) 1.477 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) 1.406 1 THIC_HUMAN Acetyl-CoA acetyltransferase, cytosolic (EC 2.3.1.9) (Cytosolic acetoacetyl-CoA thiolase) (Acetyl-CoA transferase-like protein) 1.406 1 THIL_HUMAN Acetyl-CoA acetyltransferase, mitochondrial (EC 2.3.1.9) (Acetoacetyl-CoA thiolase) (T2) 1.395 6 MMP8_HUMAN Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL) 1.395 7 MMP13_HUMAN Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13) 1.395 6 MMP12_HUMAN Macrophage metalloelastase (MME) (EC 3.4.24.65) (Matrix metalloproteinase-12) (MMP-12) (Macrophage elastase) (ME) (hME) 1.395 14 MMP3_HUMAN Stromelysin-1 (SL-1) (EC 3.4.24.17) (Matrix metalloproteinase-3) (MMP-3) (Transin-1) 1.362 3 DHYS_HUMAN Deoxyhypusine synthase (DHS) (EC 2.5.1.46) 1.358 3 XCT_HUMAN Cystine/glutamate transporter (Amino acid transport system xc-) (xCT) (Solute carrier family 7 member 11) (Calcium channel blocker resistance protein CCBR1) 1.358 3 LAT2_HUMAN Large neutral amino acids transporter small subunit 2 (L-type amino acid transporter 2) (hLAT2) (Solute carrier family 7 member 8) 1.358 3 CTR4_HUMAN Cationic amino acid transporter 4 (CAT-4) (CAT4) (Solute carrier family 7 member 4) 1.358 1 S12A7_HUMAN Solute carrier family 12 member 7 (Electroneutral potassium-chloride cotransporter 4) (K-Cl cotransporter 4) 1.358 3 CTR3_HUMAN Cationic amino acid transporter 3 (CAT-3) (Cationic amino acid transporter y+) (Solute carrier family 7 member 3) 1.358 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) 1.358 2 CTR2_HUMAN Low affinity cationic amino acid transporter 2 (CAT-2) (CAT2) (Solute carrier family 7 member 2) 1.358 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) 1.358 2 S12A5_HUMAN Solute carrier family 12 member 5 (Electroneutral potassium-chloride cotransporter 2) (K-Cl cotransporter 2) (hKCC2) (Neuronal K-Cl cotransporter) 1.322 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 1.322 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 1.308 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] 1.241 3 PLPP_HUMAN Pyridoxal phosphate phosphatase (PLP phosphatase) (EC 3.1.3.74) 1.152 2 HYES_HUMAN Epoxide hydrolase 2 (EC 3.3.2.10) (Soluble epoxide hydrolase) (SEH) (Epoxide hydratase) (Cytosolic epoxide hydrolase) (CEH) 1.085 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 1.029 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) 1.015 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) 1.006 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) 0.935 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 0.881 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) 0.881 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) 0.881 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) 0.881 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) 0.881 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) 0.881 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) 0.537 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 0.528 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 0.459 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 0.435 1 AXN1_HUMAN Axin-1 (Axis inhibition protein 1) (hAxin) 0.419 1 O43923_HUMAN Metalloproteinase 0.396 1 DNL3_HUMAN nil 0.391 4 D1IP_HUMAN nil 0.387 1 DNL1_HUMAN nil 0.378 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) 0.378 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) 0.378 4 GSTM2_HUMAN Glutathione S-transferase Mu 2 (EC 2.5.1.18) (GSTM2-2) (GST class-mu 2) 0.378 1 GSTA5_HUMAN Glutathione S-transferase A5 (EC 2.5.1.18) (Glutathione S-transferase A5-5) (GST class-alpha member 5) 0.378 1 GSTT1_HUMAN Glutathione S-transferase theta-1 (EC 2.5.1.18) (GST class-theta-1) (Glutathione transferase T1-1) 0.378 2 MAAI_HUMAN Maleylacetoacetate isomerase (MAAI) (EC 5.2.1.2) (Glutathione S-transferase zeta 1) (EC 2.5.1.18) (GSTZ1-1) 0.378 8 GSTP1_HUMAN Glutathione S-transferase P (EC 2.5.1.18) (GST class-pi) (GSTP1-1) 0.378 3 PTGD2_HUMAN nil 0.378 1 GSTM3_HUMAN Glutathione S-transferase Mu 3 (EC 2.5.1.18) (GSTM3-3) (hGSTM3-3) (GST class-mu 3) 0.378 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) 0.378 1 GSTA3_HUMAN Glutathione S-transferase A3 (EC 2.5.1.18) (Glutathione S-transferase A3-3) (GST class-alpha member 3) 0.378 1 GSTM5_HUMAN Glutathione S-transferase Mu 5 (EC 2.5.1.18) (GSTM5-5) (GST class-mu 5) 0.378 1 GSTM4_HUMAN Glutathione S-transferase Mu 4 (EC 2.5.1.18) (GSTM4-4) (GST class-mu 4) (GST-Mu2) 0.378 1 Q5TZY3_HUMAN nil 0.378 1 GSTT2_HUMAN Glutathione S-transferase theta-2 (EC 2.5.1.18) (GST class-theta-2) 0.378 1 GSTA4_HUMAN Glutathione S-transferase A4 (EC 2.5.1.18) (Glutathione S-transferase A4-4) (GST class-alpha member 4) 0.378 1 GSTO1_HUMAN Glutathione S-transferase omega-1 (GSTO-1) (EC 2.5.1.18) 0.372 59 ALBU_HUMAN Serum albumin 0.345 2 CAC1H_HUMAN Voltage-dependent T-type calcium channel subunit alpha-1H (Voltage-gated calcium channel subunit alpha Cav3.2) (Low-voltage-activated calcium channel alpha1 3.2 subunit) 0.345 8 CAC1G_HUMAN Voltage-dependent T-type calcium channel subunit alpha-1G (Voltage-gated calcium channel subunit alpha Cav3.1) (Cav3.1c) (NBR13) 0.345 1 TRPM8_HUMAN Transient receptor potential cation channel subfamily M member 8 (Long transient receptor potential channel 6) (LTrpC-6) (LTrpC6) (Transient receptor potential p8) (Trp-p8) 0.345 3 CAC1I_HUMAN Voltage-dependent T-type calcium channel subunit alpha-1I (Voltage-gated calcium channel subunit alpha Cav3.3) (Ca(v)3.3) 0.334 1 FIBB_HUMAN Fibrinogen beta chain [Cleaved into: Fibrinopeptide B] 0.334 1 FIBG_HUMAN Fibrinogen gamma chain 0.306 1 SYV_HUMAN nil 0.283 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 0.257 1 TRPA1_HUMAN Transient receptor potential cation channel subfamily A member 1 (Ankyrin-like with transmembrane domains protein 1) (Transformation-sensitive protein p120) 0.245 5 FGF2_HUMAN Heparin-binding growth factor 2 (HBGF-2) (Basic fibroblast growth factor) (BFGF) 0.245 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) 0.245 5 FGF1_HUMAN Heparin-binding growth factor 1 (HBGF-1) (Acidic fibroblast growth factor) (aFGF) (Beta-endothelial cell growth factor) (ECGF-beta) 0.234 1 GHRHR_HUMAN Growth hormone-releasing hormone receptor (GHRH receptor) (Growth hormone-releasing factor receptor) (GRF receptor) (GRFR) 0.234 1 CALCR_HUMAN Calcitonin receptor (CT-R) 0.234 1 PTHR1_HUMAN nil 0.206 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) 0.204 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) 0.199 1 LIAS_HUMAN Lipoyl synthase, mitochondrial (EC 2.8.1.8) (Lipoic acid synthase) (Lipoate synthase) (Lip-syn) (LS) 0.199 1 PPCE_HUMAN Prolyl endopeptidase (PE) (EC 3.4.21.26) (Post-proline cleaving enzyme) 0.199 1 NEU1_HUMAN Oxytocin-neurophysin 1 (OT-NPI) [Cleaved into: Oxytocin (Ocytocin), Neurophysin 1] 0.194 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) 0.194 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) 0.194 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 28: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.507 604 SUB440 C(-C)(-N)(=O) 0.499 419 SUB537 O=C-C-N 0.468 684 SUB452 C(-N)(=O) 0.354 314 SUB603 O=C-C-N-C 0.274 563 SUB646 O=C-N-C-C 0.187 446 SUB647 O=C-N-C-[#1] 0.156 524 SUB570 N-C-C-N 0.124 511 SUB612 N-C-C-N-C # positive weight on protein domain 0.349 3 PF01401 Angiotensin-converting enzyme 0.222 1 PF03073 TspO/MBR family 0.217 1 PF09396 Thrombin light chain 0.184 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.147 7 PF01471 Putative peptidoglycan binding domain 0.147 7 PF00045 Hemopexin 0.139 3 PF00102 Protein-tyrosine phosphatase 0.134 19 PF02798 Glutathione S-transferase, N-terminal domain 0.13 18 PF00043 Glutathione S-transferase, C-terminal domain 0.129 8 PF00413 Matrixin 0.102 1 PF01431 Peptidase family M13 0.102 1 PF05649 Peptidase family M13 0.083 2 PF01048 Phosphorylase superfamily 0.083 1 PF08983 Domain of unknown function (DUF1856), 0.081 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.062 3 PF01590 GAF domain 0.059 1 PF00303 Thymidylate synthase 0.046 10 PF00255 Glutathione peroxidase 0.037 6 PF00051 Kringle domain 0.033 2 PF00903 Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily 0.031 1 PF05652 Scavenger mRNA decapping enzyme (DcpS), N-terminal 0.031 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.031 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.03 8 PF06512 Sodium ion transport-associated 0.028 1 PF01268 Formate--tetrahydrofolate ligase 0.026 2 PF00854 POT family 0.024 4 PF00551 Formyl transferase 0.018 1 PF01808 AICARFT/IMPCHase bienzyme 0.011 8 PF00927 Transglutaminase family, C-terminal ig like domain 0.011 8 PF01841 Transglutaminase-like superfamily 0.011 8 PF00868 Transglutaminase family 0.01 2 PF02844 Phosphoribosylglycinamide synthetase, N domain 0.01 2 PF00026 Eukaryotic aspartyl protease 0.01 2 PF02843 Phosphoribosylglycinamide synthetase, C domain 0.01 2 PF01071 Phosphoribosylglycinamide synthetase, ATP-grasp (A), domain 0.009 5 PF07992 Pyridine nucleotide-disulphide oxidoreductase 0.008 2 PF01571 Aminomethyltransferase folate-binding domain 0.008 2 PF08669 Glycine cleavage T-protein C-terminal barrel domain 0.008 1 PF07966 A1 Propeptide 0.004 27 PF00089 Trypsin 0.002 3 PF02769 AIR synthase related protein, C-terminal domain 0.002 3 PF00586 AIR synthase related protein, N-terminal domain # high scoring drugs 4.257 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 4.257 2 107807 (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-ethoxycarbonylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid 4.257 1 447371 N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]acetamide 4.257 2 54892 (3S)-2-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 4.257 1 4891 2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one 4.257 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 4.257 3 4893 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2-furyl)methanone 4.257 1 5956 1-[16-amino-4-(2-amino-2-oxo-ethyl)-7-(3-amino-3-oxo-propyl)-10,13-dibenzyl-3,6,9,12,15-pentaoxo-18,19-dithia-2,5,8,11,14-pentazacycloicosane-1-carbonyl]-N-[5-amino-1-[(2-amino-2-oxo-ethyl)carbamoyl]pentyl]pyrrolidine-2-carboxamide 4.257 2 447108 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(2-iodophenyl)methylsulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 4.257 1 5289110 N4,N6-bis[(4-fluoro-3-methyl-phenyl)methyl]pyrimidine-4,6-dicarboxamide 4.257 1 447392 2-[[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-1-naphthyl]-oxalo-amino]benzoic acid 4.257 1 5287864 N-[(1S)-1-[[(E,1S)-3-(benzenesulfonyl)-1-phenethyl-allyl]carbamoyl]-3-methyl-butyl]morpholine-4-carboxamide 4.257 5 31101 mocriptine 4.257 1 447123 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-(hydroxymethylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 4.257 1 5289111 N4,N6-bis(3-pyridylmethyl)pyrimidine-4,6-dicarboxamide 4.257 1 5388929 (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxy-N-[(1R)-tetralin-1-yl]pyrrolidine-2-carboxamide 4.257 3 216239 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-pyridine-2-carboxamide 4.257 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 4.257 1 5287799 N-[(1S)-1-[[(1R)-2-benzyloxy-1-cyano-ethyl]carbamoyl]-3-methyl-butyl]morpholine-4-carboxamide 4.257 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 4.257 1 16133850 IPARATIDE 4.257 1 115260 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-(methylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 4.257 1 5288213 2-[4-[2-[[(2S)-2-(3-acetamidopropanoylamino)-3-hydroxy-propanoyl]amino]ethyl]anilino]-2-oxo-acetic acid 4.257 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 4.257 1 16130199 uvirtide 4.257 1 444412 (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid 4.257 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 4.257 1 449218 (1S,4S)-N-[(1S,2S,4R)-5-[[(1S)-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-1-isobutyl-4-methyl-5-oxo-pentyl]-4-isopropyl-3,6,15-trioxo-7-oxa-2,5,14-triazacyclohexadecane-1-carboxamide 4.257 1 62819 1-[16-amino-4-(2-amino-2-oxo-ethyl)-7-(1-hydroxyethyl)-13-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-10-sec-butyl-18,19-dithia-2,5,8,11,14-pentazacycloicosane-1-carbonyl]-N-[1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide 4.257 3 91270 (3S)-2-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 4.257 2 6435893 32-ethyl-2-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-8,11,20,26-tetraisobutyl-5,23-diisopropyl-3,6,9,12,14,17,21,27,30-nonamethyl-3,6,9,12,15,18,21,24,27,30,33-undecazacyclotritriacontane-1,4,7,10,13,16,19,22,25,28,31-undecone 4.257 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 4.257 41 124886 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid 4.257 1 56339 (2,5-dioxo-4,4-diphenyl-imidazolidin-1-yl)methyl dihydrogen phosphate 4.257 1 657108 5-chloro-N-[2-[cyclopentyl(2-hydroxyethyl)amino]-2-oxo-ethyl]-1H-indole-2-carboxamide 4.257 1 16129704 alirudin 4.257 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 4.257 2 5362124 2-[(3S)-3-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid 4.257 2 16129715 Unknown 4.257 3 445875 [(1S)-1-carboxy-4-[[(1R)-2-(carboxymethylamino)-1-(hexylsulfanylmethyl)-2-oxo-ethyl]amino]-4-oxo-butyl]ammonium 4.257 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 4.257 1 5494440 (2S)-1-[(2S)-2-(benzylsulfonylamino)-4-methyl-pentanoyl]-N-(4-guanidinobutyl)pyrrolidine-2-carboxamide 4.257 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 4.257 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 4.257 1 5326960 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfinomethyl)ethyl]amino]-5-oxo-pentanoic acid 4.257 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 4.257 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 4.257 2 4060 5-ethyl-3-methyl-5-phenyl-imidazolidine-2,4-dione 4.257 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 4.257 1 5494413 benzyl N-[(1S)-1-[(R)-hydroxy-[[(1S)-1-[[(1S)-1-[(4-hydroxyphenyl)methyl]-2-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]methyl]-3-methyl-butyl]carbamate 4.257 1 5289325 (2R)-6-hydroxy-3-(hydroxycarbamoyl)-2-isobutyl-N-[(3S)-1-(2-methoxyethyl)-2-oxo-azepan-3-yl]hexanamide 4.257 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 4.257 1 2329 4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid 4.257 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 4.257 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 4.257 1 16129616 calcin 4.257 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 4.257 2 5362032 (2S)-1-[(2S)-2-[[(1R)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]pyrrolidine-2-carboxylic acid 4.257 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 4.257 1 5326883 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide 4.257 1 445784 2-[4-[(2S)-2-[[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]carbamoylamino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid 4.257 1 16129617 racosactide 4.257 19 91443 (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 4.257 2 16129618 Unknown 4.257 5 6037 (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 4.257 1 5289389 benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonyl-piperazine-1-carboxylate 4.257 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 4.257 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 4.257 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 4.257 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 4.257 1 54575 (2R)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 4.257 1 3478 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide 4.257 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 4.257 1 16129620 morelina 4.257 1 5326888 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide 4.257 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 4.257 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 4.257 3 24774 1-[16-amino-4-(2-amino-2-oxo-ethyl)-7-(3-amino-3-oxo-propyl)-13-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-10-sec-butyl-18,19-dithia-2,5,8,11,14-pentazacycloicosane-1-carbonyl]-N-[1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide 4.257 1 5735 [6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 4.257 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 4.257 1 5288688 (2S)-2-[(3S)-4-(1,4-dihydroquinolin-3-ylmethyl)-3-isobutyl-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-(2-naphthyl)propanamide 4.257 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 4.257 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 4.257 2 5288032 (4Z)-4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one 4.257 3 5426 2-(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione 4.257 1 447837 2-[4-[(2S)-2-(carboxyamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-N-oxalo-anilino]benzoic acid 4.257 3 2519 1,3,7-trimethylpurine-2,6-dione 4.257 3 5362119 (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenyl-propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid 4.257 5 8223 otamin 4.257 1 5494439 (2S)-N-(4-guanidinobutyl)-1-[(2S)-4-methyl-2-[(4-nitrobenzoyl)amino]pentanoyl]pyrrolidine-2-carboxamide 4.257 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 4.257 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 4.257 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 4.257 1 3373 ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate 4.257 1 447076 N-[4-[(1-allyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]phenyl]acetamide 4.257 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 4.257 1 6323264 (Z)-10-hydroxy-10-[hydroxy-[(5S)-6-[3-[[(3S)-1-hydroxy-2-oxo-azepan-3-yl]amino]-3-oxo-propoxy]-5-[[(4S)-2-(2-hydroxyphenyl)oxazolidine-4-carbonyl]amino]-6-oxo-hexyl]amino]dec-8-enoic acid; iron 4.257 1 592735 oloid mesylate 4.257 1 9543479 (4S,5S,8S,11S,12R,15S,18R,21S)-15-isobutyl-5-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-heptyl]-4,8,11,18,21,22-hexamethyl-3,7,10,14,17,20,23-heptaoxo-2,6,9,13,16,19,22-heptazacyclopentacosene-1,12-dicarboxylic acid 4.257 3 1676 3-propyl-7H-purine-2,6-dione # high scoring proteins 10.094 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] 8.477 19 BZRP_HUMAN nil 7.839 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) 7.716 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] 7.716 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] 7.716 9 ACET_HUMAN nil 6.032 6 MMP12_HUMAN Macrophage metalloelastase (MME) (EC 3.4.24.65) (Matrix metalloproteinase-12) (MMP-12) (Macrophage elastase) (ME) (hME) 6.032 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] 6.032 7 MMP13_HUMAN Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13) 6.032 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) 6.032 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] 6.032 6 MMP8_HUMAN Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL) 6.032 14 MMP3_HUMAN Stromelysin-1 (SL-1) (EC 3.4.24.17) (Matrix metalloproteinase-3) (MMP-3) (Transin-1) 3.369 1 PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17) (EC 3.1.4.35) 3.369 10 PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE) 3.369 2 PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) (Cyclic GMP-stimulated phosphodiesterase) (CGS-PDE) (cGSPDE) 3.108 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 3.108 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) 3.108 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 2.769 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)] 2.409 1 GSTM3_HUMAN Glutathione S-transferase Mu 3 (EC 2.5.1.18) (GSTM3-3) (hGSTM3-3) (GST class-mu 3) 2.409 1 GSTA5_HUMAN Glutathione S-transferase A5 (EC 2.5.1.18) (Glutathione S-transferase A5-5) (GST class-alpha member 5) 2.409 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) 2.409 3 PTGD2_HUMAN nil 2.409 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) 2.409 1 GSTM5_HUMAN Glutathione S-transferase Mu 5 (EC 2.5.1.18) (GSTM5-5) (GST class-mu 5) 2.409 1 GSTA4_HUMAN Glutathione S-transferase A4 (EC 2.5.1.18) (Glutathione S-transferase A4-4) (GST class-alpha member 4) 2.409 1 GSTO1_HUMAN Glutathione S-transferase omega-1 (GSTO-1) (EC 2.5.1.18) 2.409 1 GSTT1_HUMAN Glutathione S-transferase theta-1 (EC 2.5.1.18) (GST class-theta-1) (Glutathione transferase T1-1) 2.409 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) 2.409 1 GSTT2_HUMAN Glutathione S-transferase theta-2 (EC 2.5.1.18) (GST class-theta-2) 2.409 4 GSTM2_HUMAN Glutathione S-transferase Mu 2 (EC 2.5.1.18) (GSTM2-2) (GST class-mu 2) 2.409 1 GSTA3_HUMAN Glutathione S-transferase A3 (EC 2.5.1.18) (Glutathione S-transferase A3-3) (GST class-alpha member 3) 2.409 1 SYV_HUMAN nil 2.409 1 Q5TZY3_HUMAN nil 2.409 2 MAAI_HUMAN Maleylacetoacetate isomerase (MAAI) (EC 5.2.1.2) (Glutathione S-transferase zeta 1) (EC 2.5.1.18) (GSTZ1-1) 2.409 8 GSTP1_HUMAN Glutathione S-transferase P (EC 2.5.1.18) (GST class-pi) (GSTP1-1) 2.409 1 GSTM4_HUMAN Glutathione S-transferase Mu 4 (EC 2.5.1.18) (GSTM4-4) (GST class-mu 4) (GST-Mu2) 2.292 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) 2.281 5 MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (EC 2.4.2.28) (5'-methylthioadenosine phosphorylase) (MTA phosphorylase) (MTAPase) 2.281 12 PNPH_HUMAN Purine nucleoside phosphorylase (PNP) (EC 2.4.2.1) (Inosine phosphorylase) 2.279 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 2.012 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) 2.012 1 PDE1B_HUMAN Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (Cam-PDE 1B) (EC 3.1.4.17) (63 kDa Cam-PDE) 2.012 10 PDE4A_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4A (EC 3.1.4.17) (DPDE2) (PDE46) 2.012 17 PDE4B_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4B (EC 3.1.4.17) (DPDE4) (PDE32) 2.012 1 PDE4C_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4C (EC 3.1.4.17) (DPDE1) (PDE21) 2.012 2 PDE7B_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 7B (EC 3.1.4.17) 2.012 2 PDE7A_HUMAN High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A (EC 3.1.4.17) (HCP1) (TM22) 2.012 1 PDE9A_HUMAN High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (EC 3.1.4.35) 2.012 7 PDE3A_HUMAN cGMP-inhibited 3',5'-cyclic phosphodiesterase A (EC 3.1.4.17) (Cyclic GMP-inhibited phosphodiesterase A) (CGI-PDE A) 2.012 4 PDE4D_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4D (EC 3.1.4.17) (DPDE3) (PDE43) 1.806 1 O43923_HUMAN Metalloproteinase 1.716 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)] 1.413 1 O14659_HUMAN nil 1.413 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)] 1.261 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] 1.261 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] 1.261 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] 1.261 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] 1.261 1 PROZ_HUMAN Vitamin K-dependent protein Z 1.26 4 DCPS_HUMAN Scavenger mRNA-decapping enzyme DcpS (EC 3.-.-.-) (DCS-1) (Hint-related 7meGMP-directed hydrolase) (Histidine triad protein member 5) (HINT-5) 1.237 1 GSTO2_HUMAN Glutathione S-transferase omega-2 (GSTO-2) (EC 2.5.1.18) 1.231 1 PROS_HUMAN Vitamin K-dependent protein S 0.94 6 LGUL_HUMAN Lactoylglutathione lyase (EC 4.4.1.5) (Methylglyoxalase) (Aldoketomutase) (Glyoxalase I) (Glx I) (Ketone-aldehyde mutase) (S-D-lactoylglutathione methylglyoxal lyase) 0.94 1 HPPD_HUMAN 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27) (4-hydroxyphenylpyruvic acid oxidase) (HPPDase) (4HPPD) (HPD) 0.773 1 S15A2_HUMAN Solute carrier family 15 member 2 (Peptide transporter 2) (Oligopeptide transporter, kidney isoform) (Kidney H(+)/peptide cotransporter) 0.773 3 S15A1_HUMAN Solute carrier family 15 member 1 (Peptide transporter 1) (Oligopeptide transporter, small intestine isoform) (Intestinal H(+)/peptide cotransporter) 0.773 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)] 0.672 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] 0.672 1 APOA_HUMAN Apolipoprotein(a) (Apo(a)) (Lp(a)) (EC 3.4.21.-) 0.672 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] 0.672 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] 0.672 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 0.636 3 RENI_HUMAN Renin (EC 3.4.23.15) (Angiotensinogenase) 0.623 1 Q8TED1_HUMAN nil 0.623 1 Q6PI42_HUMAN Glutathione peroxidase 0.623 1 GPX4_HUMAN Phospholipid hydroperoxide glutathione peroxidase, mitochondrial (PHGPx) (EC 1.11.1.12) (Glutathione peroxidase 4) (GSHPx-4) (GPx-4) 0.623 1 GPX1_HUMAN Glutathione peroxidase 1 (GSHPx-1) (GPx-1) (EC 1.11.1.9) (Cellular glutathione peroxidase) 0.623 1 GPX6_HUMAN Glutathione peroxidase 6 (GSHPx-6) (GPx-6) (EC 1.11.1.9) 0.623 1 GPX5_HUMAN Epididymal secretory glutathione peroxidase (EC 1.11.1.9) (Epididymis-specific glutathione peroxidase-like protein) (EGLP) (Glutathione peroxidase 5) (GSHPx-5) (GPx-5) 0.623 1 GPX3_HUMAN Glutathione peroxidase 3 (GSHPx-3) (GPx-3) (EC 1.11.1.9) (Plasma glutathione peroxidase) (GSHPx-P) (GPx-P) (Extracellular glutathione peroxidase) 0.623 1 Q6NSD4_HUMAN Glutathione peroxidase 0.623 1 GPX7_HUMAN Glutathione peroxidase 7 (GSHPx-7) (GPx-7) (EC 1.11.1.9) (CL683) 0.623 1 GPX2_HUMAN Glutathione peroxidase 2 (GSHPx-2) (GPx-2) (EC 1.11.1.9) (Glutathione peroxidase-gastrointestinal) (GSHPx-GI) (GPx-GI) (Glutathione peroxidase-related protein 2) (GPRP-2) (Gastrointestinal glutathione peroxidase) 0.515 1 TGM7_HUMAN Protein-glutamine gamma-glutamyltransferase Z (Transglutaminase Z) (TGase Z) (TG(Z)) (TGZ) (EC 2.3.2.13) (Transglutaminase-7) (TGase-7) 0.515 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) 0.515 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) 0.515 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) 0.515 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) 0.515 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] 0.515 1 TGM5_HUMAN Protein-glutamine gamma-glutamyltransferase 5 (EC 2.3.2.13) (Transglutaminase-5) (TGase-5) (Transglutaminase X) (TGase X) (TG(X)) (TGX) 0.515 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) 0.511 1 FTHFD_HUMAN 10-formyltetrahydrofolate dehydrogenase (10-FTHFDH) (EC 1.5.1.6) (Aldehyde dehydrogenase family 1 member L1) 0.511 1 FMT_HUMAN Methionyl-tRNA formyltransferase, mitochondrial (MtFMT) (EC 2.1.2.9) 0.491 3 GCST_HUMAN Aminomethyltransferase, mitochondrial (EC 2.1.2.10) (Glycine cleavage system T protein) (GCVT) 0.491 1 Q96IG6_HUMAN Aminomethyltransferase (EC 2.1.2.10) (Fragment) 0.473 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) 0.473 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) 0.473 14 SC10A_HUMAN nil #### component 29: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.577 686 SUB574 O-C-C=C 0.407 455 SUB607 O-C:C-C-C 0.346 448 SUB383 C(~O)(:C)(:C) 0.33 463 SUB542 O-C:C-C 0.325 465 SUB382 C(~O)(:C) 0.322 452 SUB652 O-C:C:C-C 0.25 484 SUB499 O-C=C-C 0.011 612 SUB656 O-C-C-C:C # positive weight on protein domain 0.475 1 PF02159 Oestrogen receptor 0.379 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.284 1 PF00204 DNA gyrase B 0.284 1 PF08070 DTHCT (NUC029), region 0.284 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.226 1 PF00576 HIUase/Transthyretin family 0.2 26 PF00105 Zinc finger, C4 type (two domains), 0.194 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.144 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.106 1 PF12497 Estrogen receptor beta 0.104 2 PF00989 PAS fold 0.082 4 PF03098 Animal haem peroxidase 0.078 3 PF00027 Cyclic nucleotide-binding domain 0.074 10 PF00664 ABC transporter transmembrane region 0.071 13 PF00005 ABC transporter 0.066 2 PF11825 Protein of unknown function (DUF3345), 0.062 16 PF00282 Pyridoxal-dependent decarboxylase conserved domain 0.061 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.056 2 PF08674 Acetylcholinesterase tetramerisation domain 0.053 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.048 3 PF00135 Carboxylesterase 0.046 11 PF00266 Aminotransferase class-V 0.037 1 PF01596 O-methyltransferase 0.037 1 PF00097 Zinc finger, C3HC4 type (RING finger), 0.034 1 PF00186 Dihydrofolate reductase 0.033 4 PF01477 PLAT/LH2 domain 0.032 2 PF07884 Vitamin K epoxide reductase family 0.03 6 PF00702 haloacid dehalogenase-like hydrolase 0.029 19 PF00155 Aminotransferase class I and II 0.027 1 PF00976 Corticotropin ACTH domain 0.027 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.027 1 PF08035 Opioids neuropeptide 0.02 3 PF00656 Caspase domain 0.019 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.018 1 PF08983 Domain of unknown function (DUF1856), 0.018 2 PF00305 Lipoxygenase 0.018 3 PF00183 Hsp90 protein 0.017 3 PF00643 B-box zinc finger 0.017 3 PF08441 Integrin alpha 0.017 5 PF00650 CRAL/TRIO domain 0.017 5 PF03765 CRAL/TRIO, N-terminus 0.017 2 PF00273 Serum albumin family 0.014 2 PF00068 Phospholipase A2 0.012 1 PF03062 MBOAT family 0.012 1 PF01588 Putative tRNA binding domain 0.012 1 PF00340 Interleukin-1 / 18 0.012 1 PF02394 Interleukin-1 propeptide 0.012 1 PF00294 pfkB family carbohydrate kinase 0.009 2 PF00357 Integrin alpha cytoplasmic region 0.003 3 PF00102 Protein-tyrosine phosphatase 0.003 5 PF00291 Pyridoxal-phosphate dependent enzyme 0.003 2 PF00278 Pyridoxal-dependent decarboxylase, C-terminal sheet domain 0.003 4 PF07885 Ion channel 0.003 2 PF00151 Lipase 0.003 2 PF02784 Pyridoxal-dependent decarboxylase, pyridoxal binding domain 0.002 1 PF07966 A1 Propeptide # high scoring drugs 4.23 2 208902 N-[2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e]benzofuran-8-yl]ethyl]propanamide 4.23 1 4369491 9-hydroxy-4-phenyl-6H-pyrrolo[3,4-c]carbazole-1,3-dione 4.23 1 6102812 2-[5-[3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propoxy]indol-1-yl]acetic acid 4.23 1 448011 2-[4-[(3-benzyl-4-hydroxy-phenyl)methyl]-3,5-dimethyl-phenoxy]acetic acid 4.23 1 448014 1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea 4.23 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 4.23 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 4.23 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 4.23 1 443371 N-[4-[(2S)-2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide 4.23 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 4.23 4 3869 2-hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenyl-propyl)amino]ethyl]benzamide 4.23 2 72281 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one 4.23 1 48033 4-methoxy-N-[2-[1-methyl-2-(1-piperidyl)ethyl]phenyl]benzamide 4.23 2 16682734 3,5-dioxa-4l^{2}-bismabicyclo[4.4.0]deca-1(10),6,8-trien-2-one hydrate 4.23 1 4680 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline 4.23 1 60780 orelbine 4.23 1 176870 N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine 4.23 3 8549 (R)-(6-methoxy-4-quinolyl)-[(2S,5R)-5-vinylquinuclidin-2-yl]methanol 4.23 2 208908 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine 4.23 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 4.23 2 448055 (4R)-4-[3-(cyclopentoxy)-4-methoxy-phenyl]pyrrolidin-2-one 4.23 1 4754 N-(4-ethoxyphenyl)acetamide 4.23 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 4.23 1 9651 anthamine 4.23 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 4.23 1 3202 ethyl-(3-hydroxyphenyl)-dimethyl-ammonium 4.23 1 657095 3-(4-amino-1-tert-butyl-pyrazolo[3,4-d]pyrimidin-3-yl)phenol 4.23 2 446541 (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid 4.23 1 446313 4-[2,2-bis(diethoxyphosphoryl)vinyl]-2,6-ditert-butyl-phenol 4.23 1 123631 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine 4.23 2 30819 (2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid 4.23 1 2196 1-(4-methoxybenzoyl)pyrrolidin-2-one 4.23 1 5280343 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one 4.23 3 37464 (2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol 4.23 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 4.23 2 5284592 (6aR,10aR)-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one 4.23 1 1372 2-(1-benzyl-5-methoxy-2-methyl-indol-3-yl)acetic acid 4.23 10 72287 (2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethyl-propan-1-amine 4.23 1 11852 2,3,4,5,6-pentabromophenol 4.23 2 6000 ocurarine 4.23 1 60789 4-[(1R)-1-hydroxy-2-[4-(4-hydroxyphenyl)butylamino]ethyl]benzene-1,2-diol 4.23 4 5284596 oxone 4.23 1 1615 1-(1,3-benzodioxol-5-yl)-N-methyl-propan-2-amine 4.23 1 447815 5-methyl-6-[(3,4,5-trimethoxy-N-methyl-anilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 4.23 2 5281042 bis[3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-oct-4-enedioate 4.23 3 653 2-hydroxy-3-[(2-hydroxy-4-oxo-chromen-3-yl)methyl]chromen-4-one 4.23 2 5359371 allorphan 4.23 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 4.23 2 77991 [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methyl-carbamate 4.23 3 4828 1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol 4.23 2 16129715 Unknown 4.23 8 6437841 (2Z,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid 4.23 1 4829 5-[[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]methyl]thiazolidine-2,4-dione 4.23 8 3312 ethyl 9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoate 4.23 1 5978 cristine 4.23 4 6167 N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide 4.23 1 40839 desine 4.23 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 4.23 6 6005 morphine 4.23 1 446753 6-[(Z)-2-(2,5-dimethoxyphenyl)vinyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine 4.23 1 323 chromen-2-one 4.23 1 60921 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-imidazole-4-carboxamide 4.23 1 71301 1-(6-fluorochroman-2-yl)-2-[[2-(6-fluorochroman-2-yl)-2-hydroxy-ethyl]amino]ethanol 4.23 1 5287415 (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(methanesulfonamido)pyrrolidine-2-carbohydroxamic acid 4.23 1 5284604 morphone 4.23 1 5289389 benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonyl-piperazine-1-carboxylate 4.23 2 4168 4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxy-benzamide 4.23 1 3410 N-[2-hydroxy-5-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1-methyl-ethyl]amino]ethyl]phenyl]formamide 4.23 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 4.23 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 4.23 7 60164 6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylic acid 4.23 1 3343 5-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]ethyl]benzene-1,3-diol 4.23 4 3278 2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid 4.23 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 4.23 2 27991 1-[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-[1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide 4.23 2 3342 2-(3-phenoxyphenyl)propanoic acid 4.23 1 5803 2-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]acetic acid 4.23 1 77999 5-[[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]methyl]thiazolidine-2,4-dione 4.23 1 4097 diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]ammonium 4.23 1 2329 4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid 4.23 5 3341 6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol 4.23 3 5284603 codone 4.23 1 16129616 calcin 4.23 1 5359271 ylmorphine 4.23 3 9908 2-hydroxy-3-(1-phenylpropyl)chromen-4-one 4.23 1 16129617 racosactide 4.23 1 448915 (1R)-2-phenyl-1-[4-[2-(1-piperidyl)ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol 4.23 3 681 4-(2-aminoethyl)benzene-1,2-diol 4.23 2 16129618 Unknown 4.23 1 5359272 orphanol 4.23 1 441350 (2S)-2-amino-3-(4-hydroxyphenyl)-2-methyl-propanoic acid 4.23 1 4369171 2-(3-methoxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 4.23 3 5734 1,2-benzoxazol-3-ylmethanesulfonamide 4.23 1 54766 [3-[2-(tert-butylamino)-1-hydroxy-ethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate 4.23 1 4369172 2-(3-hydroxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 4.23 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 4.23 1 5355 N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoyl-benzamide 4.23 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 4.23 2 3964 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,5]benzoxazepine 4.23 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 # high scoring proteins 34.67 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 20.821 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 8.42 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 6.807 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 4.551 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 4.551 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 4.337 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) 4.337 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) 2.886 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] 2.786 6 RARG1_HUMAN nil 2.786 8 RXRB_HUMAN Retinoic acid receptor RXR-beta (Retinoid X receptor beta) (Nuclear receptor subfamily 2 group B member 2) 2.786 6 MCR_HUMAN Mineralocorticoid receptor (MR) (Nuclear receptor subfamily 3 group C member 2) 2.786 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) 2.786 9 VDR_HUMAN Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily 1 group I member 1) 2.786 1 ERR3_HUMAN Estrogen-related receptor gamma (Estrogen receptor-related protein 3) (ERR gamma-2) (Nuclear receptor subfamily 3 group B member 3) 2.786 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) 2.786 7 PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (PPAR-alpha) (Nuclear receptor subfamily 1 group C member 1) 2.786 7 RARA_HUMAN Retinoic acid receptor alpha (RAR-alpha) (Nuclear receptor subfamily 1 group B member 1) 2.786 6 PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group C member 3) 2.786 10 RARG2_HUMAN nil 2.786 8 THB1_HUMAN nil 2.786 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) 2.786 6 PXR_HUMAN nil 2.786 1 HNF4G_HUMAN Hepatocyte nuclear factor 4-gamma (HNF-4-gamma) (Nuclear receptor subfamily 2 group A member 2) 2.786 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) 2.786 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) 2.786 7 RARB_HUMAN Retinoic acid receptor beta (RAR-beta) (Nuclear receptor subfamily 1 group B member 2) (RAR-epsilon) (HBV-activated protein) 2.786 1 THB2_HUMAN nil 2.703 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) 2.703 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 2.703 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 2.394 14 CHLE_HUMAN Cholinesterase (EC 3.1.1.8) (Acylcholine acylhydrolase) (Choline esterase II) (Butyrylcholine esterase) (Pseudocholinesterase) 2.394 17 ACES_HUMAN Acetylcholinesterase (AChE) (EC 3.1.1.7) 2.326 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 2.297 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 2.211 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 2.17 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 1.629 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) 1.549 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) 1.522 18 OPRK_HUMAN Kappa-type opioid receptor (K-OR-1) (KOR-1) 1.522 1 CLTR2_HUMAN Cysteinyl leukotriene receptor 2 (CysLTR2) (G-protein coupled receptor HG57) (HPN321) (G-protein coupled receptor GPCR21) (hGPCR21) 1.522 34 ADRB1_HUMAN Beta-1 adrenergic receptor (Beta-1 adrenoreceptor) (Beta-1 adrenoceptor) 1.522 1 NPSR1_HUMAN Neuropeptide S receptor (G-protein coupled receptor 154) (G-protein coupled receptor for asthma susceptibility) (G-protein coupled receptor PGR14) 1.522 1 P2RY2_HUMAN P2Y purinoceptor 2 (P2Y2) (P2U purinoceptor 1) (P2U1) (ATP receptor) (Purinergic receptor) 1.522 52 ADA1A_HUMAN Alpha-1A adrenergic receptor (Alpha-1A adrenoreceptor) (Alpha-1A adrenoceptor) (Alpha-1C adrenergic receptor) (Alpha-adrenergic receptor 1c) 1.522 28 DRD1_HUMAN D(1A) dopamine receptor (Dopamine D1 receptor) 1.522 63 HRH1_HUMAN Histamine H1 receptor (HH1R) (H1R) 1.522 4 DRD5_HUMAN D(1B) dopamine receptor (D1beta dopamine receptor) (D(5) dopamine receptor) (Dopamine D5 receptor) 1.522 1 FFAR1_HUMAN Free fatty acid receptor 1 (G-protein coupled receptor 40) 1.522 9 DRD3_HUMAN D(3) dopamine receptor (Dopamine D3 receptor) 1.522 1 SSR1_HUMAN Somatostatin receptor type 1 (SS-1-R) (SS1-R) (SS1R) (SRIF-2) 1.522 2 MTR1A_HUMAN Melatonin receptor type 1A (Mel1a receptor) (Mel-1A-R) 1.522 9 DRD4_HUMAN D(4) dopamine receptor (Dopamine D4 receptor) (D(2C) dopamine receptor) 1.522 3 NK1R_HUMAN Substance-P receptor (SPR) (NK-1 receptor) (NK-1R) (Tachykinin receptor 1) 1.522 30 ACM2_HUMAN Muscarinic acetylcholine receptor M2 1.522 2 PE2R3_HUMAN Prostaglandin E2 receptor EP3 subtype (PGE2 receptor EP3 subtype) (PGE receptor EP3 subtype) (Prostanoid EP3 receptor) (PGE2-R) 1.522 1 EDNRB_HUMAN Endothelin B receptor (ET-BR) (ET-B) (Endothelin receptor non-selective type) 1.522 1 OPSD_HUMAN Rhodopsin (Opsin-2) 1.522 4 PI2R_HUMAN Prostacyclin receptor (Prostanoid IP receptor) (Prostaglandin I2 receptor) (PGI2 receptor) (PGI receptor) 1.522 1 EDNRA_HUMAN Endothelin-1 receptor (Endothelin A receptor) (hET-AR) (ETA-R) (ET-A) 1.522 1 BKRB2_HUMAN B2 bradykinin receptor (BK-2 receptor) (B2R) 1.522 1 TA2R_HUMAN Thromboxane A2 receptor (TXA2-R) (Prostanoid TP receptor) 1.522 4 ADRB3_HUMAN Beta-3 adrenergic receptor (Beta-3 adrenoreceptor) (Beta-3 adrenoceptor) 1.522 1 TAAR1_HUMAN Trace amine-associated receptor 1 (Trace amine receptor 1) (TaR-1) 1.522 22 ACM3_HUMAN Muscarinic acetylcholine receptor M3 1.522 1 HRH3_HUMAN Histamine H3 receptor (HH3R) (H3R) (G-protein coupled receptor 97) 1.522 3 PE2R2_HUMAN Prostaglandin E2 receptor EP2 subtype (PGE2 receptor EP2 subtype) (PGE receptor EP2 subtype) (Prostanoid EP2 receptor) 1.522 1 CCKAR_HUMAN Cholecystokinin receptor type A (CCK-A receptor) (CCK-AR) (Cholecystokinin-1 receptor) (CCK1-R) 1.522 3 GNRR2_HUMAN Putative gonadotropin-releasing hormone II receptor (GnRH II receptor) (GnRH-II-R) (Type II GnRH receptor) 1.522 3 V2R_HUMAN Vasopressin V2 receptor (V2R) (AVPR V2) (Renal-type arginine vasopressin receptor) (Antidiuretic hormone receptor) 1.522 11 ADA2B_HUMAN Alpha-2B adrenergic receptor (Alpha-2B adrenoreceptor) (Alpha-2B adrenoceptor) (Alpha-2BAR) (Alpha-2 adrenergic receptor subtype C2) 1.522 1 NTR2_HUMAN Neurotensin receptor type 2 (NT-R-2) (NTR2) (Levocabastine-sensitive neurotensin receptor) 1.522 2 AA2AR_HUMAN Adenosine receptor A2a 1.522 2 AA3R_HUMAN Adenosine receptor A3 1.522 1 SSR5_HUMAN Somatostatin receptor type 5 (SS-5-R) (SS5-R) (SS5R) 1.522 1 PD2R_HUMAN Prostaglandin D2 receptor (PGD2 receptor) (PGD receptor) (Prostanoid DP receptor) 1.522 1 SUCR1_HUMAN Succinate receptor 1 (G-protein coupled receptor 91) (P2Y purinoceptor 1-like) 1.522 12 ACM4_HUMAN Muscarinic acetylcholine receptor M4 1.522 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) 1.522 4 P2Y12_HUMAN P2Y purinoceptor 12 (P2Y12) (P2Y12 platelet ADP receptor) (P2Y(ADP)) (ADP-glucose receptor) (ADPG-R) (P2Y(AC)) (P2Y(cyc)) (P2T(AC)) (SP1999) 1.522 18 OPRD_HUMAN Delta-type opioid receptor (D-OR-1) (DOR-1) 1.522 1 OXYR_HUMAN Oxytocin receptor (OT-R) 1.522 10 ADA2C_HUMAN Alpha-2C adrenergic receptor (Alpha-2C adrenoreceptor) (Alpha-2C adrenoceptor) (Alpha-2CAR) (Alpha-2 adrenergic receptor subtype C4) 1.522 1 PE2R4_HUMAN Prostaglandin E2 receptor EP4 subtype (PGE2 receptor EP4 subtype) (PGE receptor EP4 subtype) (Prostanoid EP4 receptor) 1.522 1 FSHR_HUMAN Follicle-stimulating hormone receptor (FSH-R) (Follitropin receptor) 1.522 3 PF2R_HUMAN Prostaglandin F2-alpha receptor (PGF2-alpha receptor) (PGF receptor) (Prostanoid FP receptor) 1.522 51 DRD2_HUMAN D(2) dopamine receptor (Dopamine D2 receptor) 1.522 1 FPR1_HUMAN fMet-Leu-Phe receptor (fMLP receptor) (N-formyl peptide receptor) (FPR) (N-formylpeptide chemoattractant receptor) 1.522 5 PE2R1_HUMAN Prostaglandin E2 receptor EP1 subtype (PGE2 receptor EP1 subtype) (PGE receptor EP1 subtype) (Prostanoid EP1 receptor) 1.522 3 V1BR_HUMAN Vasopressin V1b receptor (V1bR) (Vasopressin V3 receptor) (AVPR V3) (AVPR V1b) (Antidiuretic hormone receptor 1b) 1.522 51 ACM1_HUMAN Muscarinic acetylcholine receptor M1 1.522 10 ACM5_HUMAN Muscarinic acetylcholine receptor M5 1.522 11 AGTR1_HUMAN Type-1 angiotensin II receptor (Angiotensin II type-1 receptor) (AT1) (AT1AR) (AT1BR) 1.522 34 OPRM_HUMAN Mu-type opioid receptor (M-OR-1) (MOR-1) (Mu opioid receptor) (MOP) (hMOP) (Mu opiate receptor) 1.522 2 G109A_HUMAN G-protein coupled receptor 109A (Niacin receptor 1) (Nicotinic acid receptor) (G-protein coupled receptor HM74A) 1.522 2 LSHR_HUMAN Lutropin-choriogonadotropic hormone receptor (LH/CG-R) (Luteinizing hormone receptor) (LSH-R) (LHR) 1.522 1 GPR18_HUMAN N-arachidonyl glycine receptor (NAGly receptor) (G-protein coupled receptor 18) 1.522 17 ADA1D_HUMAN Alpha-1D adrenergic receptor (Alpha-1D adrenoreceptor) (Alpha-1D adrenoceptor) (Alpha-1A adrenergic receptor) (Alpha-adrenergic receptor 1a) 1.522 5 AA1R_HUMAN Adenosine receptor A1 1.522 33 ADRB2_HUMAN Beta-2 adrenergic receptor (Beta-2 adrenoreceptor) (Beta-2 adrenoceptor) #### component 30: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.567 70 SUB32 >= 2 P 0.355 149 SUB457 P(-O)(=O) 0.355 149 SUB426 P=O 0.353 150 SUB412 P(~O)(~O) 0.353 150 SUB315 O-P 0.345 151 SUB31 >= 1 P 0.241 122 SUB408 O(~C)(~P) # positive weight on protein domain 0.392 1 PF02223 Thymidylate kinase 0.319 1 PF00348 Polyprenyl synthetase 0.211 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.205 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.191 1 PF03770 Inositol polyphosphate kinase 0.176 9 PF00107 Zinc-binding dehydrogenase 0.165 28 PF00106 short chain dehydrogenase 0.159 3 PF00102 Protein-tyrosine phosphatase 0.158 1 PF05652 Scavenger mRNA decapping enzyme (DcpS), N-terminal 0.156 1 PF02267 ADP-ribosyl cyclase 0.133 3 PF00725 3-hydroxyacyl-CoA dehydrogenase, C-terminal domain 0.133 3 PF02737 3-hydroxyacyl-CoA dehydrogenase, NAD binding domain 0.132 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.132 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.132 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.13 3 PF01370 NAD dependent epimerase/dehydratase family 0.113 6 PF00248 Aldo/keto reductase family 0.106 16 PF00171 Aldehyde dehydrogenase family 0.103 4 PF01467 Cytidylyltransferase 0.08 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.077 7 PF00056 lactate/malate dehydrogenase, NAD binding domain 0.077 7 PF02866 lactate/malate dehydrogenase, alpha/beta C-terminal domain 0.058 4 PF00070 Pyridine nucleotide-disulphide oxidoreductase 0.048 3 PF02852 Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain 0.04 13 PF00169 PH domain 0.039 5 PF00571 CBS domain 0.032 2 PF08674 Acetylcholinesterase tetramerisation domain 0.031 3 PF00225 Kinesin motor domain 0.027 5 PF07992 Pyridine nucleotide-disulphide oxidoreductase 0.026 2 PF02800 Glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain 0.026 2 PF00044 Glyceraldehyde 3-phosphate dehydrogenase, NAD binding domain 0.026 2 PF03360 Glycosyltransferase family 43 0.023 5 PF00501 AMP-binding enzyme 0.023 1 PF00498 FHA domain 0.023 1 PF01119 DNA mismatch repair protein, C-terminal domain 0.023 1 PF12473 Kinesin protein 0.023 1 PF12423 Kinesin protein 1B 0.023 1 PF08676 MutL C terminal dimerisation domain 0.022 43 PF00069 Protein kinase domain 0.021 3 PF03949 Malic enzyme, NAD binding domain 0.021 1 PF02036 SCP-2 sterol transfer family 0.021 1 PF01575 MaoC like domain 0.021 1 PF01652 Eukaryotic initiation factor 4E 0.021 3 PF00390 Malic enzyme, N-terminal domain 0.02 1 PF00970 Oxidoreductase FAD-binding domain 0.019 2 PF02812 Glu/Leu/Phe/Val dehydrogenase, dimerisation domain 0.019 2 PF00208 Glutamate/Leucine/Phenylalanine/Valine dehydrogenase 0.018 1 PF00931 NB-ARC domain 0.018 1 PF00400 WD domain, G-beta repeat 0.018 2 PF05222 Alanine dehydrogenase/PNT, N-terminal domain 0.018 2 PF01262 Alanine dehydrogenase/PNT, C-terminal domain 0.015 1 PF02233 NAD(P), transhydrogenase beta subunit 0.013 11 PF00018 SH3 domain 0.013 5 PF00071 Ras family 0.011 6 PF00074 Pancreatic ribonuclease 0.006 4 PF00180 Isocitrate/isopropylmalate dehydrogenase 0.005 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.005 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.003 2 PF00349 Hexokinase 0.003 2 PF03727 Hexokinase # high scoring drugs 9.73 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 9.73 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 9.73 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 9.73 23 6022 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 9.73 1 1195 3-methylbut-3-enyl phosphono hydrogen phosphate 9.73 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 9.73 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 9.73 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 9.73 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 9.73 6 107758 [(1R,2S,4S,5S)-2,4-dihydroxy-3,5,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate 9.73 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 9.73 2 159296 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 9.73 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 9.73 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 9.73 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 9.73 3 6031 [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 9.73 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 9.73 0 593 [[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 9.73 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 9.73 2 440141 [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 9.73 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 9.73 1 439456 [(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate 9.73 127 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 9.73 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 9.73 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 9.73 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 9.73 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 9.73 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 9.73 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 9.73 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 9.73 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 9.73 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 9.73 0 10214 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl sulfo hydrogen phosphate 9.73 1 446795 [(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 9.73 3 440317 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] dihydroxyphosphinothioyl hydrogen phosphate 9.73 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 9.73 1 145729 [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 9.73 1 91557 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid 9.73 1 446313 4-[2,2-bis(diethoxyphosphoryl)vinyl]-2,6-ditert-butyl-phenol 9.73 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 9.73 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 9.73 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 9.73 0 6133 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 9.73 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 9.73 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 9.73 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 9.73 1 10267 [(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 9.73 1 128419 [(1R,2S,4R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexyl] dihydrogen phosphate 9.73 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 9.73 31 5957 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 9.73 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 9.73 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 9.73 1 5287476 [(3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxy-hexyl] dihydrogen phosphate 9.73 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 9.73 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 8.758 3 65513 2-(1H-imidazol-5-yl)ethanamine; phosphoric acid 8.758 4 25419 [dichloro(phosphono)methyl]phosphonic acid 8.758 1 446662 [[7-[difluoro(phosphono)methyl]-2-naphthyl]-difluoro-methyl]phosphonic acid 8.758 1 446665 [[4-[4-[4-[difluoro(phosphono)methyl]phenyl]butyl]phenyl]-difluoro-methyl]phosphonic acid 8.758 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 8.758 1 60937 [(4-chlorophenyl)sulfanyl-phosphono-methyl]phosphonic acid 8.758 1 4995 [hydroxy(oxido)phosphoryl] hydrogen phosphate 8.758 1 448024 [[4-[2-(benzotriazol-1-yl)-2-(3,4-difluorophenyl)-3-[4-[difluoro(phosphono)methyl]phenyl]propyl]phenyl]-difluoro-methyl]phosphonic acid 8.758 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 8.758 2 2088 (4-amino-1-hydroxy-1-phosphono-butyl)phosphonic acid 8.758 1 68740 (1-hydroxy-2-imidazol-1-yl-1-phosphono-ethyl)phosphonic acid 8.758 1 60852 [1-hydroxy-3-[methyl(pentyl)amino]-1-phosphono-propyl]phosphonic acid 8.758 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 8.758 1 5245 [1-hydroxy-1-phosphono-2-(3-pyridyl)ethyl]phosphonic acid 8.758 1 4674 (3-amino-1-hydroxy-1-phosphono-propyl)phosphonic acid 6.75 5 3246323 (2S,3R)-2-amino-3-phosphonooxy-butanoic acid 6.75 1 74190 ethyl dihydrogen phosphate 6.75 1 6383950 hydroxy-isopropoxy-oxo-phosphonium 6.75 0 108156 [(2R)-2-acetoxy-3-hexadecoxy-propyl] 2-(trimethylammonio)ethyl phosphate 6.75 1 1005 2-phosphonooxyprop-2-enoic acid 6.75 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 6.75 1 65110 [(2R,3S,4R,5R)-5-(5-amino-4-carbamoyl-imidazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 6.75 5 710 [5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate 6.75 1 5459918 [(2R,3S,4R)-5-[(2-aminoacetyl)amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 6.75 2 6327350 diisopropoxy(oxo)phosphonium 6.75 1 10547 2-diethoxyphosphorylsulfanylethyl(trimethyl)ammonium iodide 6.75 3 6804 [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 6.75 0 6131 [(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 6.75 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 6.75 2 30819 (2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid 6.75 3 11840960 (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]hexanoic acid 6.75 1 439219 [(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate 6.75 1 3690 N,2-bis(2-chloroethyl)-1-oxo-6-oxa-2-aza-1l^{5}-phosphacyclohexan-1-amine 6.75 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 6.75 1 447634 [(2R,3S,4R,5R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate 6.75 5 30751 [(2R,3S,4S,5R)-5-(6-amino-2-fluoro-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 6.75 2 5287975 [(2R,3S,4R,5R)-3,4-dihydroxy-5-(7H-purin-9-ium-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 6.75 1 5287971 [(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate 6.75 5 68841 (2S)-2-amino-3-phosphonooxy-propanoic acid 6.75 0 461278 [(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate 6.75 0 439285 2-[[(2R)-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium 6.75 2 439284 [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl dihydrogen phosphate 6.75 1 165151 [(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 6.75 2 55891 (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxy-propoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid 6.75 1 191445 (2S,3R,4R)-2,3,4-trihydroxy-5-phosphonooxy-pentanoic acid # high scoring proteins 14.866 8 DTYMK_HUMAN nil 12.082 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)] 7.991 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 7.222 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) 6.146 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) 6.146 1 ACADS_HUMAN Short-chain specific acyl-CoA dehydrogenase, mitochondrial (SCAD) (EC 1.3.99.2) (Butyryl-CoA dehydrogenase) 6.146 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) 6.146 2 GCDH_HUMAN Glutaryl-CoA dehydrogenase, mitochondrial (GCD) (EC 1.3.99.7) 6.146 2 ACADM_HUMAN Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (MCAD) (EC 1.3.99.3) 6.146 2 IVD_HUMAN Isovaleryl-CoA dehydrogenase, mitochondrial (IVD) (EC 1.3.99.10) 5.972 4 DCPS_HUMAN Scavenger mRNA-decapping enzyme DcpS (EC 3.-.-.-) (DCS-1) (Hint-related 7meGMP-directed hydrolase) (Histidine triad protein member 5) (HINT-5) 5.894 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) 5.82 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)] 5.82 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)] 5.82 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) 4.971 3 DHSO_HUMAN Sorbitol dehydrogenase (EC 1.1.1.14) (L-iditol 2-dehydrogenase) 4.971 3 QOR_HUMAN Quinone oxidoreductase (EC 1.6.5.5) (NADPH:quinone reductase) (Zeta-crystallin) 4.971 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.-) 4.971 5 ADH1A_HUMAN Alcohol dehydrogenase 1A (EC 1.1.1.1) (Alcohol dehydrogenase subunit alpha) 4.971 4 ADH1G_HUMAN Alcohol dehydrogenase 1C (EC 1.1.1.1) (Alcohol dehydrogenase subunit gamma) 4.971 1 ADH4_HUMAN Alcohol dehydrogenase 4 (EC 1.1.1.1) (Alcohol dehydrogenase class II pi chain) 4.971 7 ADH1B_HUMAN Alcohol dehydrogenase 1B (EC 1.1.1.1) (Alcohol dehydrogenase subunit beta) 4.971 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) 3.74 2 KIF1A_HUMAN Kinesin-like protein KIF1A (Axonal transporter of synaptic vesicles) (Microtubule-based motor KIF1A) (Unc-104- and KIF1A-related protein) (hUnc-104) 3.46 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) 3.46 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 3.46 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 2.825 1 GMDS_HUMAN GDP-mannose 4,6 dehydratase (EC 4.2.1.47) (GDP-D-mannose dehydratase) (GMD) 2.825 6 GALE_HUMAN UDP-glucose 4-epimerase (EC 5.1.3.2) (UDP-galactose 4-epimerase) (Galactowaldenase) 2.825 1 FCL_HUMAN GDP-L-fucose synthase (EC 1.1.1.271) (Protein FX) (Red cell NADP(H)-binding protein) (GDP-4-keto-6-deoxy-D-mannose-3,5-epimerase-4-reductase) (Short-chain dehydrogenase/reductase family 4E member 1) 2.789 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)] 2.583 10 GSHR_HUMAN Glutathione reductase, mitochondrial (GRase) (GR) (EC 1.8.1.7) 2.583 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) 2.583 1 DLDH_HUMAN Dihydrolipoyl dehydrogenase, mitochondrial (EC 1.8.1.4) (Dihydrolipoamide dehydrogenase) (Glycine cleavage system L protein) 2.213 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)] 2.179 1 MDHM_HUMAN Malate dehydrogenase, mitochondrial (EC 1.1.1.37) 2.179 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) 2.179 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) 2.179 1 LDH6B_HUMAN L-lactate dehydrogenase A-like 6B (EC 1.1.1.27) 2.179 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) 2.179 1 LDH6A_HUMAN L-lactate dehydrogenase A-like 6A (EC 1.1.1.27) 2.179 1 MDHC_HUMAN Malate dehydrogenase, cytoplasmic (EC 1.1.1.37) (Cytosolic malate dehydrogenase) 2.147 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 2.147 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 1.934 3 NMNA1_HUMAN Nicotinamide mononucleotide adenylyltransferase 1 (NMN adenylyltransferase 1) (EC 2.7.7.1) (Nicotinate-nucleotide adenylyltransferase 1) (NaMN adenylyltransferase 1) (EC 2.7.7.18) 1.934 1 PCY1B_HUMAN Choline-phosphate cytidylyltransferase B (EC 2.7.7.15) (Phosphorylcholine transferase B) (CTP:phosphocholine cytidylyltransferase B) (CCT B) (CT B) (CCT-beta) 1.934 1 PCY1A_HUMAN Choline-phosphate cytidylyltransferase A (EC 2.7.7.15) (Phosphorylcholine transferase A) (CTP:phosphocholine cytidylyltransferase A) (CCT A) (CT A) (CCT-alpha) 1.934 4 NMNA3_HUMAN Nicotinamide mononucleotide adenylyltransferase 3 (NMN adenylyltransferase 3) (Pyridine nucleotide adenylyltransferase 3) (PNAT-3) (EC 2.7.7.1) (Nicotinate-nucleotide adenylyltransferase 3) (NaMN adenylyltransferase 3) (EC 2.7.7.18) 1.756 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 1.729 1 AK1C4_HUMAN Aldo-keto reductase family 1 member C4 (EC 1.1.1.-) (Chlordecone reductase) (CDR) (EC 1.1.1.225) (3-alpha-hydroxysteroid dehydrogenase type I) (EC 1.1.1.50) (3-alpha-HSD1) (Dihydrodiol dehydrogenase 4) (DD-4) (DD4) (HAKRA) 1.729 3 AK1C1_HUMAN Aldo-keto reductase family 1 member C1 (EC 1.1.1.-) (20-alpha-hydroxysteroid dehydrogenase) (20-alpha-HSD) (EC 1.1.1.149) (Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase) (EC 1.3.1.20) (Indanol dehydrogenase) (EC 1.1.1.112) (Dihydrodiol dehydrogenase 1/2) (DD1/DD2) (Chlordecone reductase homolog HAKRC) (High-affinity hepatic bile acid-binding protein) (HBAB) 1.729 9 AK1C3_HUMAN Aldo-keto reductase family 1 member C3 (EC 1.-.-.-) (Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase) (EC 1.3.1.20) (3-alpha-hydroxysteroid dehydrogenase type 2) (3-alpha-HSD type 2) (EC 1.1.1.213) (3-alpha-HSD type II, brain) (Testosterone 17-beta-dehydrogenase 5) (EC 1.1.1.63) (EC 1.1.1.64) (17-beta-hydroxysteroid dehydrogenase type 5) (17-beta-HSD 5) (Prostaglandin F synthase) (PGFS) (EC 1.1.1.188) (Indanol dehydrogenase) (EC 1.1.1.112) (Dihydrodiol dehydrogenase type I) (Dihydrodiol dehydrogenase 3) (DD-3) (DD3) (Chlordecone reductase homolog HAKRb) (HA1753) 1.729 4 AK1C2_HUMAN Aldo-keto reductase family 1 member C2 (EC 1.-.-.-) (Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase) (EC 1.3.1.20) (Type III 3-alpha-hydroxysteroid dehydrogenase) (EC 1.1.1.213) (3-alpha-HSD3) (Dihydrodiol dehydrogenase 2) (DD-2) (DD2) (Dihydrodiol dehydrogenase/bile acid-binding protein) (DD/BABP) (Chlordecone reductase homolog HAKRD) 1.729 13 ALDR_HUMAN Aldose reductase (AR) (EC 1.1.1.21) (Aldehyde reductase) (Aldo-keto reductase family 1 member B1) 1.729 2 GSH0_HUMAN Glutamate--cysteine ligase regulatory subunit (Gamma-glutamylcysteine synthetase regulatory subunit) (Gamma-ECS regulatory subunit) (GCS light chain) (Glutamate--cysteine ligase modifier subunit) 1.539 1 AIFM1_HUMAN Apoptosis-inducing factor 1, mitochondrial (EC 1.-.-.-) (Programmed cell death protein 8) 1.489 3 GMPR1_HUMAN GMP reductase 1 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 1) (Guanosine monophosphate reductase 1) 1.489 2 GMPR2_HUMAN GMP reductase 2 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 2) (Guanosine monophosphate reductase 2) 1.478 3 NNTM_HUMAN NAD(P) transhydrogenase, mitochondrial (EC 1.6.1.2) (Nicotinamide nucleotide transhydrogenase) (Pyridine nucleotide transhydrogenase) 1.381 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) 1.381 2 G3P_HUMAN Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) (EC 1.2.1.12) 1.324 3 APAF_HUMAN Apoptotic protease-activating factor 1 (APAF-1) 1.171 3 CBR1_HUMAN Carbonyl reductase [NADPH] 1 (EC 1.1.1.184) (NADPH-dependent carbonyl reductase 1) (Prostaglandin-E(2) 9-reductase) (EC 1.1.1.189) (Prostaglandin 9-ketoreductase) (15-hydroxyprostaglandin dehydrogenase [NADP+]) (EC 1.1.1.197) 1.171 2 DCXR_HUMAN L-xylulose reductase (XR) (EC 1.1.1.10) (Dicarbonyl/L-xylulose reductase) (Kidney dicarbonyl reductase) (kiDCR) (Carbonyl reductase II) (Sperm surface protein P34H) 1.171 1 RDH12_HUMAN Retinol dehydrogenase 12 (EC 1.1.1.-) (All-trans and 9-cis retinol dehydrogenase) 1.171 2 DHPR_HUMAN Dihydropteridine reductase (EC 1.5.1.34) (HDHPR) (Quinoid dihydropteridine reductase) 1.171 1 DHRS4_HUMAN Dehydrogenase/reductase SDR family member 4 (EC 1.1.1.184) (Short-chain dehydrogenase/reductase family member 4) (NADPH-dependent carbonyl reductase/NADP-retinol dehydrogenase) (PHCR) (CR) (Peroxisomal short-chain alcohol dehydrogenase) (PSCD) (NADPH-dependent retinol dehydrogenase/reductase) (NRDR) (humNRDR) (SCAD-SRL) 1.171 1 SPRE_HUMAN Sepiapterin reductase (SPR) (EC 1.1.1.153) 1.171 1 O14756_HUMAN nil 1.171 1 RDH14_HUMAN Retinol dehydrogenase 14 (EC 1.1.1.-) (Alcohol dehydrogenase PAN2) 1.171 1 DHB3_HUMAN Testosterone 17-beta-dehydrogenase 3 (EC 1.1.1.64) (Testicular 17-beta-hydroxysteroid dehydrogenase) (17-beta-hydroxysteroid dehydrogenase type 3) (17-beta-HSD 3) 1.171 3 HCD2_HUMAN 3-hydroxyacyl-CoA dehydrogenase type-2 (EC 1.1.1.35) (3-hydroxyacyl-CoA dehydrogenase type II) (Type II HADH) (3-hydroxy-2-methylbutyryl-CoA dehydrogenase) (EC 1.1.1.178) (17-beta-hydroxysteroid dehydrogenase 10) (17-beta-HSD 10) (Mitochondrial ribonuclease P protein 2) (Mitochondrial RNase P protein 2) (Endoplasmic reticulum-associated amyloid beta-peptide-binding protein) (Short-chain type dehydrogenase/reductase XH98G2) 1.171 2 RDH1_HUMAN 11-cis retinol dehydrogenase (11-cis RDH) (EC 1.1.1.105) 1.171 1 BDH_HUMAN D-beta-hydroxybutyrate dehydrogenase, mitochondrial (BDH) (EC 1.1.1.30) (3-hydroxybutyrate dehydrogenase) 1.171 1 DECR_HUMAN 2,4-dienoyl-CoA reductase, mitochondrial (EC 1.3.1.34) (2,4-dienoyl-CoA reductase [NADPH]) (4-enoyl-CoA reductase [NADPH]) 1.171 1 PECR_HUMAN Peroxisomal trans-2-enoyl-CoA reductase (TERP) (EC 1.3.1.38) (HPDHase) (pVI-ARL) (2,4-dienoyl-CoA reductase-related protein) (DCR-RP) 1.171 2 DHR11_HUMAN Dehydrogenase/reductase SDR family member 11 (EC 1.-.-.-) 1.171 1 Q9NYR8_HUMAN nil 1.171 1 PGDH_HUMAN 15-hydroxyprostaglandin dehydrogenase [NAD+] (15-PGDH) (EC 1.1.1.141) (Prostaglandin dehydrogenase 1) 1.171 1 DHB7_HUMAN 3-keto-steroid reductase (EC 1.1.1.270) (Estradiol 17-beta-dehydrogenase 7) (EC 1.1.1.62) (17-beta-hydroxysteroid dehydrogenase 7) (17-beta-HSD 7) 1.171 1 RDH11_HUMAN Retinol dehydrogenase 11 (EC 1.1.1.-) (Retinal reductase 1) (RalR1) (Prostate short-chain dehydrogenase/reductase 1) (Androgen-regulated short-chain dehydrogenase/reductase 1) (HCV core-binding protein HCBP12) 1.171 4 DHI1_HUMAN Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) (11-beta-hydroxysteroid dehydrogenase 1) (11-beta-HSD1) (11-DH) 1.171 1 DHI2_HUMAN Corticosteroid 11-beta-dehydrogenase isozyme 2 (EC 1.1.1.-) (11-beta-hydroxysteroid dehydrogenase type 2) (11-beta-HSD2) (11-DH2) (NAD-dependent 11-beta-hydroxysteroid dehydrogenase) 1.171 9 DHB1_HUMAN Estradiol 17-beta-dehydrogenase 1 (EC 1.1.1.62) (17-beta-hydroxysteroid dehydrogenase type 1) (17-beta-HSD 1) (Placental 17-beta-hydroxysteroid dehydrogenase) (20 alpha-hydroxysteroid dehydrogenase) (20-alpha-HSD) (E2DH) 1.171 1 DHB2_HUMAN Estradiol 17-beta-dehydrogenase 2 (EC 1.1.1.62) (Testosterone 17-beta-dehydrogenase) (EC 1.1.1.63) (Microsomal 17-beta-hydroxysteroid dehydrogenase) (17-beta-hydroxysteroid dehydrogenase type 2) (17-beta-HSD 2) (20 alpha-hydroxysteroid dehydrogenase) (20-alpha-HSD) (E2DH) 1.171 1 DHRS8_HUMAN nil 1.171 1 DHB8_HUMAN Estradiol 17-beta-dehydrogenase 8 (EC 1.1.1.62) (Testosterone 17-beta-dehydrogenase 8) (EC 1.1.1.63) (17-beta-hydroxysteroid dehydrogenase 8) (17-beta-HSD 8) (3-oxoacyl-[acyl-carrier-protein] reductase) (EC 1.1.1.-) (Protein Ke6) (Ke-6) (Really interesting new gene 2 protein) 1.171 1 RDH13_HUMAN Retinol dehydrogenase 13 (EC 1.1.1.-) 1.171 1 DHRS3_HUMAN Short-chain dehydrogenase/reductase 3 (EC 1.1.1.300) (Retinal short-chain dehydrogenase/reductase 1) (retSDR1) (DD83.1) 0.99 1 AL3A1_HUMAN Aldehyde dehydrogenase, dimeric NADP-preferring (EC 1.2.1.5) (Aldehyde dehydrogenase family 3 member A1) (Aldehyde dehydrogenase 3) (ALDHIII) 0.99 1 P5CS_HUMAN Delta-1-pyrroline-5-carboxylate synthetase (P5CS) (Aldehyde dehydrogenase family 18 member A1) [Includes: Glutamate 5-kinase (GK) (EC 2.7.2.11) (Gamma-glutamyl kinase), Gamma-glutamyl phosphate reductase (GPR) (EC 1.2.1.41) (Glutamate-5-semialdehyde dehydrogenase) (Glutamyl-gamma-semialdehyde dehydrogenase)] 0.99 1 AL4A1_HUMAN Delta-1-pyrroline-5-carboxylate dehydrogenase, mitochondrial (P5C dehydrogenase) (EC 1.5.1.12) (Aldehyde dehydrogenase family 4 member A1) 0.99 2 AL7A1_HUMAN Alpha-aminoadipic semialdehyde dehydrogenase (Alpha-AASA dehydrogenase) (EC 1.2.1.31) (Delta1-piperideine-6-carboxylate dehydrogenease) (P6c dehydrogenase) (Aldehyde dehydrogenase family 7 member A1) (Antiquitin-1) 0.99 1 AL1B1_HUMAN Aldehyde dehydrogenase X, mitochondrial (EC 1.2.1.3) (Aldehyde dehydrogenase family 1 member B1) (Aldehyde dehydrogenase 5) 0.99 2 AL1A3_HUMAN Aldehyde dehydrogenase family 1 member A3 (EC 1.2.1.5) (Aldehyde dehydrogenase 6) (Retinaldehyde dehydrogenase 3) (RALDH-3) (RalDH3) 0.99 1 MMSA_HUMAN Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial (Malonate-semialdehyde dehydrogenase [acylating]) (MMSDH) (EC 1.2.1.27) (EC 1.2.1.18) (Aldehyde dehydrogenase family 6 member A1) 0.99 8 ALDH2_HUMAN Aldehyde dehydrogenase, mitochondrial (EC 1.2.1.3) (ALDH class 2) (ALDHI) (ALDH-E2) 0.99 1 AL9A1_HUMAN 4-trimethylaminobutyraldehyde dehydrogenase (TMABADH) (EC 1.2.1.47) (Aldehyde dehydrogenase family 9 member A1) (EC 1.2.1.3) (Aldehyde dehydrogenase E3 isozyme) (Gamma-aminobutyraldehyde dehydrogenase) (EC 1.2.1.19) (R-aminobutyraldehyde dehydrogenase) 0.99 1 AL3B1_HUMAN Aldehyde dehydrogenase family 3 member B1 (EC 1.2.1.5) (Aldehyde dehydrogenase 7) 0.99 3 AL1A2_HUMAN Retinal dehydrogenase 2 (RALDH 2) (RalDH2) (EC 1.2.1.36) (Aldehyde dehydrogenase family 1 member A2) (Retinaldehyde-specific dehydrogenase type 2) (RALDH(II)) #### component 31: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.448 1211 SUB521 C=C-C:C 0.448 1211 SUB471 C:C-C=C 0.417 1214 SUB371 C(~H)(:C) 0.407 1202 SUB678 C-C=C-C:C 0.407 1202 SUB585 C:C-C=C-C 0.28 1197 SUB579 C-C:C-C:C 0.101 1247 SUB565 C=C-C=C 0.06 1238 SUB665 C-C=C-C=C # positive weight on protein domain 0.631 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.295 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.212 9 PF00209 Sodium:neurotransmitter symporter family 0.194 4 PF03098 Animal haem peroxidase 0.157 1 PF08070 DTHCT (NUC029), region 0.157 1 PF00204 DNA gyrase B 0.157 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.142 8 PF06512 Sodium ion transport-associated 0.141 4 PF00194 Eukaryotic-type carbonic anhydrase 0.124 29 PF00520 Ion transport protein 0.12 1 PF03073 TspO/MBR family 0.073 2 PF00989 PAS fold 0.061 3 PF00102 Protein-tyrosine phosphatase 0.061 3 PF00027 Cyclic nucleotide-binding domain 0.061 1 PF09396 Thrombin light chain 0.051 1 PF00186 Dihydrofolate reductase 0.047 12 PF03953 Tubulin C-terminal domain 0.047 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.046 1 PF00576 HIUase/Transthyretin family 0.045 3 PF01593 Flavin containing amine oxidoreductase 0.039 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.039 3 PF08403 Amino acid permease N-terminal 0.035 7 PF01007 Inward rectifier potassium channel 0.026 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.024 13 PF00005 ABC transporter 0.017 2 PF02254 TrkA-N domain 0.017 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.015 1 PF02159 Oestrogen receptor 0.015 2 PF07884 Vitamin K epoxide reductase family 0.015 1 PF01431 Peptidase family M13 0.015 1 PF05649 Peptidase family M13 0.013 10 PF00664 ABC transporter transmembrane region 0.012 3 PF01401 Angiotensin-converting enzyme 0.01 18 PF00017 SH2 domain 0.006 43 PF00069 Protein kinase domain 0.006 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.006 1 PF12497 Estrogen receptor beta 0.005 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.005 1 PF08983 Domain of unknown function (DUF1856), 0.004 16 PF00282 Pyridoxal-dependent decarboxylase conserved domain 0.003 11 PF00018 SH3 domain 0.003 4 PF00042 Globin 0.001 20 PF00067 Cytochrome P450 # high scoring drugs 1.887 1 3132 2-[(2-benzyl-3-sulfanyl-propanoyl)amino]acetic acid 1.887 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 1.887 1 448011 2-[4-[(3-benzyl-4-hydroxy-phenyl)methyl]-3,5-dimethyl-phenoxy]acetic acid 1.887 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 1.887 1 448014 1-[(4-methoxyphenyl)methyl]-3-(5-nitrothiazol-2-yl)urea 1.887 2 54892 (3S)-2-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 1.887 1 2144 N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-sulfamoyl-benzamide 1.887 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 1.887 3 3827 otifen 1.887 1 5289110 N4,N6-bis[(4-fluoro-3-methyl-phenyl)methyl]pyrimidine-4,6-dicarboxamide 1.887 1 2905 2-dimethylaminoethyl 2-(1-hydroxycyclopentyl)-2-phenyl-acetate 1.887 2 72281 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one 1.887 1 449096 4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid 1.887 2 16682734 3,5-dioxa-4l^{2}-bismabicyclo[4.4.0]deca-1(10),6,8-trien-2-one hydrate 1.887 1 5289111 N4,N6-bis(3-pyridylmethyl)pyrimidine-4,6-dicarboxamide 1.887 1 2145 3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione 1.887 1 176870 N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine 1.887 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 1.887 2 4020 5-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-ol 1.887 2 64692 (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-3-hydroxy-2-phenyl-propanoate 1.887 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 1.887 1 4369524 5-(4,4-dimethyl-2-thioxo-1H-3,1-benzoxazin-6-yl)-1-methyl-pyrrole-2-carbonitrile 1.887 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 1.887 2 3826 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid 1.887 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 1.887 1 3202 ethyl-(3-hydroxyphenyl)-dimethyl-ammonium 1.887 1 657095 3-(4-amino-1-tert-butyl-pyrazolo[3,4-d]pyrimidin-3-yl)phenol 1.887 4 3825 2-(3-benzoylphenyl)propanoic acid 1.887 1 447392 2-[[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-1-naphthyl]-oxalo-amino]benzoic acid 1.887 1 123631 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine 1.887 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 1.887 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 1.887 1 4290 N-[(2-fluorophenyl)methyl]-4-sulfamoyl-benzamide 1.887 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 1.887 1 448288 (2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(p-tolyl)butanehydrazide 1.887 1 9651 anthamine 1.887 3 4642 (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenyl-acetate 1.887 10 72287 (2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethyl-propan-1-amine 1.887 2 30819 (2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid 1.887 1 5287864 N-[(1S)-1-[[(E,1S)-3-(benzenesulfonyl)-1-phenethyl-allyl]carbamoyl]-3-methyl-butyl]morpholine-4-carboxamide 1.887 2 656932 [(1R)-2-[3-[methyl-[1-(naphthalene-2-carbonyl)-4-piperidyl]carbamoyl]-2-naphthyl]-1-(1-naphthyl)-2-oxo-ethyl]phosphonic acid 1.887 1 3311411 phenylmethanesulfinic acid 1.887 1 2484 1-(4-tert-butylphenyl)-N-methyl-N-(1-naphthylmethyl)methanamine 1.887 1 2216 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine 1.887 2 3759 N'-benzyl-5-methyl-isoxazole-3-carbohydrazide 1.887 3 37464 (2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol 1.887 1 7099 acridine-3,6-diamine 1.887 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 1.887 2 3821 2-(2-chlorophenyl)-2-(methylamino)cyclohexanone 1.887 4 3475 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(p-tolylsulfonyl)urea 1.887 1 5287799 N-[(1S)-1-[[(1R)-2-benzyloxy-1-cyano-ethyl]carbamoyl]-3-methyl-butyl]morpholine-4-carboxamide 1.887 1 5288238 3-(4-fluorophenyl)-1-hydroxy-2-(4-pyridyl)pyrrolo[3,2-b]pyridine 1.887 1 193512 (2-amino-5-sulfamoyl-phenyl)mercury 1.887 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 1.887 1 16133850 IPARATIDE 1.887 4 6167 N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide 1.887 2 62296 N-[3-methyl-1-[2-(2-thienyl)ethyl]-4-piperidyl]-N-phenyl-propanamide 1.887 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 1.887 1 1615 1-(1,3-benzodioxol-5-yl)-N-methyl-propan-2-amine 1.887 1 2218 N',N'-diethyl-N-indan-2-yl-N-phenyl-propane-1,3-diamine 1.887 1 447815 5-methyl-6-[(3,4,5-trimethoxy-N-methyl-anilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 1.887 1 60815 methyl 1-(3-methoxy-3-oxo-propyl)-4-(N-propanoylanilino)piperidine-4-carboxylate 1.887 2 3476 4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide 1.887 1 441281 2-benzhydryloxyethyl(dimethyl)ammonium; 8-chloro-1,3-dimethyl-2-oxo-purin-6-olate 1.887 1 444732 (2E,4E,6R)-7-(4-dimethylaminophenyl)-4,6-dimethyl-7-oxo-hepta-2,4-dienehydroxamic acid 1.887 1 5289389 benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonyl-piperazine-1-carboxylate 1.887 1 1400 1-tert-butyl-3-(p-tolyl)pyrazolo[3,4-d]pyrimidin-4-amine 1.887 1 5280452 (3E)-3-[hydroxy-(2-pyridylamino)methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 1.887 2 2764 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 1.887 1 124087 loratadine 1.887 1 60817 2-amino-7-(3-pyridylmethyl)-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 1.887 1 3478 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide 1.887 3 2761 1-benzhydryl-4-cinnamyl-piperazine 1.887 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 1.887 1 17134 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide 1.887 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 1.887 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 1.887 1 5245 [1-hydroxy-1-phosphono-2-(3-pyridyl)ethyl]phosphonic acid 1.887 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 1.887 1 3543 N2-(4-aminocyclohexyl)-N6-benzyl-9-cyclopentyl-purine-2,6-diamine 1.887 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 1.887 1 2554 benzo[b][1]benzazepine-11-carboxamide 1.887 1 447873 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 1.887 1 5359271 ylmorphine 1.887 1 37393 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol 1.887 1 6236 sodium [(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-methyl-amino]methanesulfonate 1.887 1 115355 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione 1.887 1 657108 5-chloro-N-[2-[cyclopentyl(2-hydroxyethyl)amino]-2-oxo-ethyl]-1H-indole-2-carboxamide 1.887 5 8223 otamin 1.887 1 5359272 orphanol 1.887 1 441350 (2S)-2-amino-3-(4-hydroxyphenyl)-2-methyl-propanoic acid 1.887 1 4369171 2-(3-methoxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 1.887 3 5452 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine 1.887 5 5311 8-(hydroxyamino)-8-oxo-N-phenyl-octanamide 1.887 1 4369172 2-(3-hydroxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 1.887 2 5362124 2-[(3S)-3-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid 1.887 2 5362391 5-[(E)-[3-pyridyl-[3-(trifluoromethyl)phenyl]methylene]amino]oxypentanoic acid 1.887 1 39391 2-vinylbenzaldehyde 1.887 1 8226 hylergonovine 1.887 2 16129715 Unknown # high scoring proteins 18.334 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 13.707 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 4.393 19 BZRP_HUMAN nil 4.022 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) 4.022 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) 3.524 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) 3.524 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 3.524 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 3.524 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) 2.799 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 2.625 18 OPRD_HUMAN Delta-type opioid receptor (D-OR-1) (DOR-1) 2.625 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) 2.625 1 FSHR_HUMAN Follicle-stimulating hormone receptor (FSH-R) (Follitropin receptor) 2.625 2 G109A_HUMAN G-protein coupled receptor 109A (Niacin receptor 1) (Nicotinic acid receptor) (G-protein coupled receptor HM74A) 2.625 31 ADA2A_HUMAN Alpha-2A adrenergic receptor (Alpha-2A adrenoreceptor) (Alpha-2A adrenoceptor) (Alpha-2AAR) (Alpha-2 adrenergic receptor subtype C10) 2.625 12 ACM4_HUMAN Muscarinic acetylcholine receptor M4 2.625 1 SUCR1_HUMAN Succinate receptor 1 (G-protein coupled receptor 91) (P2Y purinoceptor 1-like) 2.625 1 SSR5_HUMAN Somatostatin receptor type 5 (SS-5-R) (SS5-R) (SS5R) 2.625 3 CNR1_HUMAN Cannabinoid receptor 1 (CB1) (CB-R) (CANN6) 2.625 17 ADA1D_HUMAN Alpha-1D adrenergic receptor (Alpha-1D adrenoreceptor) (Alpha-1D adrenoceptor) (Alpha-1A adrenergic receptor) (Alpha-adrenergic receptor 1a) 2.625 4 ADRB3_HUMAN Beta-3 adrenergic receptor (Beta-3 adrenoreceptor) (Beta-3 adrenoceptor) 2.625 2 LSHR_HUMAN Lutropin-choriogonadotropic hormone receptor (LH/CG-R) (Luteinizing hormone receptor) (LSH-R) (LHR) 2.625 4 PI2R_HUMAN Prostacyclin receptor (Prostanoid IP receptor) (Prostaglandin I2 receptor) (PGI2 receptor) (PGI receptor) 2.625 32 ADA1B_HUMAN Alpha-1B adrenergic receptor (Alpha-1B adrenoreceptor) (Alpha-1B adrenoceptor) 2.625 2 NK2R_HUMAN Substance-K receptor (SKR) (Neurokinin A receptor) (NK-2 receptor) (NK-2R) (Tachykinin receptor 2) 2.625 1 OPSD_HUMAN Rhodopsin (Opsin-2) 2.625 5 PE2R1_HUMAN Prostaglandin E2 receptor EP1 subtype (PGE2 receptor EP1 subtype) (PGE receptor EP1 subtype) (Prostanoid EP1 receptor) 2.625 30 ACM2_HUMAN Muscarinic acetylcholine receptor M2 2.625 3 PF2R_HUMAN Prostaglandin F2-alpha receptor (PGF2-alpha receptor) (PGF receptor) (Prostanoid FP receptor) 2.625 34 ADRB1_HUMAN Beta-1 adrenergic receptor (Beta-1 adrenoreceptor) (Beta-1 adrenoceptor) 2.625 18 OPRK_HUMAN Kappa-type opioid receptor (K-OR-1) (KOR-1) 2.625 1 NPSR1_HUMAN Neuropeptide S receptor (G-protein coupled receptor 154) (G-protein coupled receptor for asthma susceptibility) (G-protein coupled receptor PGR14) 2.625 1 PE2R4_HUMAN Prostaglandin E2 receptor EP4 subtype (PGE2 receptor EP4 subtype) (PGE receptor EP4 subtype) (Prostanoid EP4 receptor) 2.625 5 AA1R_HUMAN Adenosine receptor A1 2.625 10 ADA2C_HUMAN Alpha-2C adrenergic receptor (Alpha-2C adrenoreceptor) (Alpha-2C adrenoceptor) (Alpha-2CAR) (Alpha-2 adrenergic receptor subtype C4) 2.625 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) 2.625 8 HRH2_HUMAN Histamine H2 receptor (HH2R) (H2R) (Gastric receptor I) 2.625 1 MTR1B_HUMAN Melatonin receptor type 1B (Mel1b receptor) (Mel-1B-R) 2.625 2 PE2R3_HUMAN Prostaglandin E2 receptor EP3 subtype (PGE2 receptor EP3 subtype) (PGE receptor EP3 subtype) (Prostanoid EP3 receptor) (PGE2-R) 2.625 2 AA2BR_HUMAN Adenosine receptor A2b 2.625 1 SSR1_HUMAN Somatostatin receptor type 1 (SS-1-R) (SS1-R) (SS1R) (SRIF-2) 2.625 2 MTR1A_HUMAN Melatonin receptor type 1A (Mel1a receptor) (Mel-1A-R) 2.625 1 PD2R_HUMAN Prostaglandin D2 receptor (PGD2 receptor) (PGD receptor) (Prostanoid DP receptor) 2.625 1 OPRX_HUMAN Nociceptin receptor (Orphanin FQ receptor) (Kappa-type 3 opioid receptor) (KOR-3) 2.625 9 DRD3_HUMAN D(3) dopamine receptor (Dopamine D3 receptor) 2.625 4 P2Y12_HUMAN P2Y purinoceptor 12 (P2Y12) (P2Y12 platelet ADP receptor) (P2Y(ADP)) (ADP-glucose receptor) (ADPG-R) (P2Y(AC)) (P2Y(cyc)) (P2T(AC)) (SP1999) 2.625 2 AA3R_HUMAN Adenosine receptor A3 2.625 1 BKRB2_HUMAN B2 bradykinin receptor (BK-2 receptor) (B2R) 2.625 4 DRD5_HUMAN D(1B) dopamine receptor (D1beta dopamine receptor) (D(5) dopamine receptor) (Dopamine D5 receptor) 2.625 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) 2.625 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) 2.625 1 CLTR2_HUMAN Cysteinyl leukotriene receptor 2 (CysLTR2) (G-protein coupled receptor HG57) (HPN321) (G-protein coupled receptor GPCR21) (hGPCR21) 2.625 1 P2RY2_HUMAN P2Y purinoceptor 2 (P2Y2) (P2U purinoceptor 1) (P2U1) (ATP receptor) (Purinergic receptor) 2.625 3 V2R_HUMAN Vasopressin V2 receptor (V2R) (AVPR V2) (Renal-type arginine vasopressin receptor) (Antidiuretic hormone receptor) 2.625 14 SC10A_HUMAN nil 2.625 1 FPR1_HUMAN fMet-Leu-Phe receptor (fMLP receptor) (N-formyl peptide receptor) (FPR) (N-formylpeptide chemoattractant receptor) 2.625 9 DRD4_HUMAN D(4) dopamine receptor (Dopamine D4 receptor) (D(2C) dopamine receptor) 2.625 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) 2.625 2 AA2AR_HUMAN Adenosine receptor A2a 2.625 1 EDNRA_HUMAN Endothelin-1 receptor (Endothelin A receptor) (hET-AR) (ETA-R) (ET-A) 2.625 52 ADA1A_HUMAN Alpha-1A adrenergic receptor (Alpha-1A adrenoreceptor) (Alpha-1A adrenoceptor) (Alpha-1C adrenergic receptor) (Alpha-adrenergic receptor 1c) 2.625 22 ACM3_HUMAN Muscarinic acetylcholine receptor M3 2.625 28 DRD1_HUMAN D(1A) dopamine receptor (Dopamine D1 receptor) 2.625 1 CCKAR_HUMAN Cholecystokinin receptor type A (CCK-A receptor) (CCK-AR) (Cholecystokinin-1 receptor) (CCK1-R) 2.625 11 ADA2B_HUMAN Alpha-2B adrenergic receptor (Alpha-2B adrenoreceptor) (Alpha-2B adrenoceptor) (Alpha-2BAR) (Alpha-2 adrenergic receptor subtype C2) 2.625 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) 2.625 63 HRH1_HUMAN Histamine H1 receptor (HH1R) (H1R) 2.625 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) 2.625 1 NTR2_HUMAN Neurotensin receptor type 2 (NT-R-2) (NTR2) (Levocabastine-sensitive neurotensin receptor) 2.625 6 CLTR1_HUMAN Cysteinyl leukotriene receptor 1 (CysLTR1) (Cysteinyl leukotriene D4 receptor) (LTD4 receptor) (G-protein coupled receptor HG55) (HMTMF81) 2.625 1 GPR18_HUMAN N-arachidonyl glycine receptor (NAGly receptor) (G-protein coupled receptor 18) 2.625 1 ACTHR_HUMAN Adrenocorticotropic hormone receptor (ACTH receptor) (ACTH-R) (Adrenocorticotropin receptor) (Melanocortin receptor 2) (MC2-R) 2.625 6 GNRHR_HUMAN Gonadotropin-releasing hormone receptor (GnRH receptor) (GnRH-R) 2.625 3 GNRR2_HUMAN Putative gonadotropin-releasing hormone II receptor (GnRH II receptor) (GnRH-II-R) (Type II GnRH receptor) 2.625 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) 2.625 1 OXYR_HUMAN Oxytocin receptor (OT-R) 2.625 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) 2.625 3 PE2R2_HUMAN Prostaglandin E2 receptor EP2 subtype (PGE2 receptor EP2 subtype) (PGE receptor EP2 subtype) (Prostanoid EP2 receptor) 2.625 34 OPRM_HUMAN Mu-type opioid receptor (M-OR-1) (MOR-1) (Mu opioid receptor) (MOP) (hMOP) (Mu opiate receptor) 2.625 3 NK1R_HUMAN Substance-P receptor (SPR) (NK-1 receptor) (NK-1R) (Tachykinin receptor 1) 2.625 3 V1BR_HUMAN Vasopressin V1b receptor (V1bR) (Vasopressin V3 receptor) (AVPR V3) (AVPR V1b) (Antidiuretic hormone receptor 1b) 2.625 1 EDNRB_HUMAN Endothelin B receptor (ET-BR) (ET-B) (Endothelin receptor non-selective type) 2.625 1 FFAR1_HUMAN Free fatty acid receptor 1 (G-protein coupled receptor 40) 2.625 51 ACM1_HUMAN Muscarinic acetylcholine receptor M1 2.625 10 ACM5_HUMAN Muscarinic acetylcholine receptor M5 2.625 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) 2.625 51 DRD2_HUMAN D(2) dopamine receptor (Dopamine D2 receptor) 2.625 1 TA2R_HUMAN Thromboxane A2 receptor (TXA2-R) (Prostanoid TP receptor) 2.625 11 AGTR1_HUMAN Type-1 angiotensin II receptor (Angiotensin II type-1 receptor) (AT1) (AT1AR) (AT1BR) 2.625 1 CNR2_HUMAN Cannabinoid receptor 2 (CB-2) (hCB2) (CB2) (CX5) 2.625 1 HRH4_HUMAN Histamine H4 receptor (HH4R) (H4R) (G-protein coupled receptor 105) (GPRv53) (SP9144) (AXOR35) (Pfi-013) 2.625 1 TAAR1_HUMAN Trace amine-associated receptor 1 (Trace amine receptor 1) (TaR-1) 2.625 1 HRH3_HUMAN Histamine H3 receptor (HH3R) (H3R) (G-protein coupled receptor 97) 2.625 33 ADRB2_HUMAN Beta-2 adrenergic receptor (Beta-2 adrenoreceptor) (Beta-2 adrenoceptor) 2.625 1 GASR_HUMAN Gastrin/cholecystokinin type B receptor (CCK-B receptor) (CCK-BR) (Cholecystokinin-2 receptor) (CCK2-R) 2.533 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] 2.527 1 SC6A7_HUMAN Sodium-dependent proline transporter (Solute carrier family 6 member 7) 2.527 1 SC6A9_HUMAN Sodium- and chloride-dependent glycine transporter 1 (GlyT1) (GlyT-1) (Solute carrier family 6 member 9) 2.527 1 SC6A5_HUMAN Sodium- and chloride-dependent glycine transporter 2 (GlyT2) (GlyT-2) (Solute carrier family 6 member 5) 2.527 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) #### component 32: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.558 305 SUB597 N=C-N-C-C 0.456 260 SUB439 C(-C)(-N)(=N) 0.399 359 SUB488 N-C=N-C 0.353 336 SUB520 N=C-N-C 0.331 283 SUB675 N-C-N-C:C 0.232 283 SUB380 C(~N)(:N) 0.165 404 SUB451 C(-N)(=N) 0.074 418 SUB17 >= 4 N # positive weight on protein domain 0.514 1 PF00186 Dihydrofolate reductase 0.339 2 PF01048 Phosphorylase superfamily 0.272 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.242 43 PF00069 Protein kinase domain 0.211 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.155 1 PF03073 TspO/MBR family 0.154 5 PF00571 CBS domain 0.148 4 PF00962 Adenosine/AMP deaminase 0.107 3 PF00156 Phosphoribosyl transferase domain 0.096 3 PF01590 GAF domain 0.087 28 PF00106 short chain dehydrogenase 0.085 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.084 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.067 9 PF00107 Zinc-binding dehydrogenase 0.067 11 PF00018 SH3 domain 0.062 3 PF02737 3-hydroxyacyl-CoA dehydrogenase, NAD binding domain 0.062 3 PF00725 3-hydroxyacyl-CoA dehydrogenase, C-terminal domain 0.06 18 PF00017 SH2 domain 0.06 2 PF08919 F-actin binding 0.055 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.055 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.055 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.055 1 PF05652 Scavenger mRNA decapping enzyme (DcpS), N-terminal 0.043 6 PF00858 Amiloride-sensitive sodium channel 0.039 16 PF00171 Aldehyde dehydrogenase family 0.038 4 PF00757 Furin-like cysteine rich region 0.038 1 PF09396 Thrombin light chain 0.038 4 PF01030 Receptor L domain 0.035 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.034 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.034 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.031 1 PF01268 Formate--tetrahydrofolate ligase 0.028 7 PF00056 lactate/malate dehydrogenase, NAD binding domain 0.028 7 PF02866 lactate/malate dehydrogenase, alpha/beta C-terminal domain 0.022 1 PF01687 Riboflavin kinase 0.02 1 PF00821 Phosphoenolpyruvate carboxykinase 0.017 5 PF00501 AMP-binding enzyme 0.013 1 PF01808 AICARFT/IMPCHase bienzyme 0.007 2 PF00044 Glyceraldehyde 3-phosphate dehydrogenase, NAD binding domain 0.007 2 PF02800 Glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain 0.006 1 PF03477 ATP cone domain 0.006 1 PF00317 Ribonucleotide reductase, all-alpha domain 0.006 1 PF02867 Ribonucleotide reductase, barrel domain 0.005 1 PF02267 ADP-ribosyl cyclase 0.004 4 PF01467 Cytidylyltransferase 0.004 1 PF02223 Thymidylate kinase 0.003 1 PF00136 DNA polymerase family B 0.003 1 PF12473 Kinesin protein 0.003 1 PF02036 SCP-2 sterol transfer family 0.003 1 PF01404 Ephrin receptor ligand binding domain 0.003 1 PF00970 Oxidoreductase FAD-binding domain 0.003 1 PF10397 Adenylosuccinate lyase C-terminus 0.003 1 PF03104 DNA polymerase family B, exonuclease domain 0.003 1 PF08996 DNA Polymerase alpha zinc finger 0.003 1 PF01575 MaoC like domain 0.003 1 PF12423 Kinesin protein 1B 0.003 1 PF01119 DNA mismatch repair protein, C-terminal domain 0.003 1 PF01652 Eukaryotic initiation factor 4E 0.003 1 PF00536 SAM domain (Sterile alpha motif), 0.003 1 PF08676 MutL C terminal dimerisation domain 0.003 1 PF00498 FHA domain 0.002 5 PF07992 Pyridine nucleotide-disulphide oxidoreductase 0.002 2 PF01122 Eukaryotic cobalamin-binding protein 0.001 2 PF01230 HIT domain # high scoring drugs 5.743 2 440141 [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 5.743 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 5.743 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 5.743 1 448317 1-[4-[4-[4-(2-ethoxyphenyl)sulfanyl-3-nitro-phenyl]-2-pyridyl]piperazin-1-yl]ethanone 5.743 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 5.743 2 159296 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 5.743 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 5.743 1 4564 6-(cyclohexylmethoxy)-7H-purin-2-amine 5.743 1 447721 4-[3-methyl-2-(4-piperidyl)-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine 5.743 1 448171 1-tert-butyl-3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-1-ium-4-amine 5.743 1 447652 N-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]acetamide 5.743 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 5.743 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 5.743 1 91557 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid 5.743 4 4592 2-[[6-(benzylamino)-9-methyl-purin-2-yl]amino]ethanol 5.743 1 5287610 (1S,2S,5R)-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol 5.743 2 20279 (2R,3S,5R)-5-(6-amino-2-chloro-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol 5.743 1 447076 N-[4-[(1-allyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]phenyl]acetamide 5.743 3 2519 1,3,7-trimethylpurine-2,6-dione 5.743 127 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 5.743 1 447815 5-methyl-6-[(3,4,5-trimethoxy-N-methyl-anilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 5.743 1 445966 (5R)-5-[(2-amino-7H-purin-6-yl)oxymethyl]pyrrolidin-2-one 5.743 1 445940 1-[(2-amino-7H-purin-6-yl)oxy]-3-methyl-butan-2-one 5.743 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 5.743 4 439155 (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid 5.743 1 97297 (2R,3R,4S,5R)-2-(4-amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 5.743 1 657095 3-(4-amino-1-tert-butyl-pyrazolo[3,4-d]pyrimidin-3-yl)phenol 5.743 2 119182 (2R,3R,4S,5R)-5-(6-amino-2-chloro-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol 5.743 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 5.743 1 123631 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine 5.743 1 448610 8-(pyrimidin-2-ylamino)naphthalene-2-carboxamidine 5.743 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 5.743 1 439176 (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol 5.743 1 446753 6-[(Z)-2-(2,5-dimethoxyphenyl)vinyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine 5.743 1 446752 5-methyl-6-[(5-quinolylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 5.743 1 456214 (2R)-2-[[6-(3-chloroanilino)-9-isopropyl-purin-2-yl]amino]-3-methyl-butan-1-ol 5.743 1 5494414 2-[[[2-[[(1R)-1-(hydroxymethyl)propyl]amino]-9-isopropyl-purin-6-yl]amino]methyl]phenol 5.743 1 5459373 1-[3-[6-(cyclopropylmethylamino)imidazo[2,1-f]pyridazin-3-yl]phenyl]ethanone 5.743 1 5326879 [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone 5.743 3 104865 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide 5.743 5 6037 (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 5.743 1 65999 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-benzimidazol-1-yl]methyl]phenyl]benzoic acid 5.743 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 5.743 2 126941 (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid 5.743 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 5.743 1 60919 2,4-dimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one 5.743 1 5330608 4-[[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino]benzenesulfonamide 5.743 1 5735 [6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 5.743 1 188350 (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol 5.743 3 2092 N-[3-[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]propyl]tetrahydrofuran-2-carboxamide 5.743 1 132302 4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethyl-piperazine-1-sulfonamide 5.743 1 168120 [(2R,3S,4R,5R)-5-(6-amino-8-bromo-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 5.743 1 448965 9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-amine 5.743 4 448991 2-chloro-4-[[2-[[(1R)-1-(hydroxymethyl)-2-methyl-propyl]amino]-9-isopropyl-purin-6-yl]amino]benzoic acid 5.743 1 447371 N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]acetamide 5.743 3 1130 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol 5.743 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 5.743 4 60843 (2R)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid 5.743 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 5.743 12 2265 6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-7H-purine 5.743 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 5.743 1 3961 [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol 5.743 1 165138 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one 5.743 4 5546 6-phenylpteridine-2,4,7-triamine 5.743 1 447229 N6-methyl-N6-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine 5.743 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 5.743 1 1400 1-tert-butyl-3-(p-tolyl)pyrazolo[3,4-d]pyrimidin-4-amine 5.743 1 447199 (2S,3R,4S,5R)-2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 5.743 6 34756 [(3S)-3-amino-4-hydroxy-4-oxo-butyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-methyl-sulfonium 5.743 3 4893 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2-furyl)methanone 5.743 0 24466 5-(3,4-dichlorophenyl)-6-methyl-pyrimidine-2,4-diamine 5.743 17 6083 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 5.743 1 37632 1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethyl-methanamine 5.743 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 5.743 1 17134 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide 5.743 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 5.743 1 5287989 5-chloro-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine 5.743 3 4740 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione 5.743 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 5.743 1 3543 N2-(4-aminocyclohexyl)-N6-benzyl-9-cyclopentyl-purine-2,6-diamine 5.743 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 5.743 0 10214 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl sulfo hydrogen phosphate 5.743 1 447873 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 5.743 1 5556 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 5.743 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 5.743 3 3157 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-2-yl)methanone 5.743 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 5.743 3 190 7H-purin-6-amine 5.743 1 969472 [(7S)-6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 5.743 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 5.743 1 448436 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine 5.743 1 65110 [(2R,3S,4R,5R)-5-(5-amino-4-carbamoyl-imidazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 5.743 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 5.743 1 50599 9-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one 5.743 7 2118 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 5.743 3 2723601 2-amino-3,7-dihydropurine-6-thione 5.743 1 40926 (8R)-3-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol 5.743 31 5957 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 5.743 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 5.743 3 1676 3-propyl-7H-purine-2,6-dione # high scoring proteins 19.432 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 9.045 12 PNPH_HUMAN Purine nucleoside phosphorylase (PNP) (EC 2.4.2.1) (Inosine phosphorylase) 9.045 5 MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (EC 2.4.2.28) (5'-methylthioadenosine phosphorylase) (MTA phosphorylase) (MTAPase) 7.715 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 7.715 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 5.831 19 BZRP_HUMAN nil 5.1 3 GMPR1_HUMAN GMP reductase 1 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 1) (Guanosine monophosphate reductase 1) 5.1 2 GMPR2_HUMAN GMP reductase 2 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 2) (Guanosine monophosphate reductase 2) 4.283 10 PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE) 4.283 2 PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) (Cyclic GMP-stimulated phosphodiesterase) (CGS-PDE) (cGSPDE) 4.283 1 PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17) (EC 3.1.4.35) 3.136 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 2.939 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)] 2.86 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) 2.86 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 2.75 2 AMPD2_HUMAN AMP deaminase 2 (EC 3.5.4.6) (AMP deaminase isoform L) 2.75 3 AMPD1_HUMAN AMP deaminase 1 (EC 3.5.4.6) (Myoadenylate deaminase) (AMP deaminase isoform M) 2.75 2 AMPD3_HUMAN AMP deaminase 3 (EC 3.5.4.6) (AMP deaminase isoform E) (Erythrocyte AMP deaminase) 2.75 4 ADA_HUMAN Adenosine deaminase (EC 3.5.4.4) (Adenosine aminohydrolase) 2.674 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)] 2.674 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) 2.674 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)] 2.554 1 CLCN2_HUMAN Chloride channel protein 2 (ClC-2) 2.554 1 CLCKA_HUMAN Chloride channel protein ClC-Ka (Chloride channel Ka) (ClC-K1) 2.554 6 CBS_HUMAN Cystathionine beta-synthase (EC 4.2.1.22) (Serine sulfhydrase) (Beta-thionase) 2.504 2 GCDH_HUMAN Glutaryl-CoA dehydrogenase, mitochondrial (GCD) (EC 1.3.99.7) 2.504 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) 2.504 2 IVD_HUMAN Isovaleryl-CoA dehydrogenase, mitochondrial (IVD) (EC 1.3.99.10) 2.504 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) 2.504 1 ACADS_HUMAN Short-chain specific acyl-CoA dehydrogenase, mitochondrial (SCAD) (EC 1.3.99.2) (Butyryl-CoA dehydrogenase) 2.504 2 ACADM_HUMAN Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (MCAD) (EC 1.3.99.3) 2.278 4 PUR1_HUMAN Amidophosphoribosyltransferase (ATase) (EC 2.4.2.14) (Glutamine phosphoribosylpyrophosphate amidotransferase) (GPAT) 2.278 3 HPRT_HUMAN Hypoxanthine-guanine phosphoribosyltransferase (HGPRTase) (HGPRT) (EC 2.4.2.8) 2.278 2 APT_HUMAN Adenine phosphoribosyltransferase (APRT) (EC 2.4.2.7) 2.169 7 PDE3A_HUMAN cGMP-inhibited 3',5'-cyclic phosphodiesterase A (EC 3.1.4.17) (Cyclic GMP-inhibited phosphodiesterase A) (CGI-PDE A) 2.169 17 PDE4B_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4B (EC 3.1.4.17) (DPDE4) (PDE32) 2.169 1 PDE9A_HUMAN High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (EC 3.1.4.35) 2.169 4 PDE4D_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4D (EC 3.1.4.17) (DPDE3) (PDE43) 2.169 1 PDE4C_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4C (EC 3.1.4.17) (DPDE1) (PDE21) 2.169 1 PDE1B_HUMAN Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (Cam-PDE 1B) (EC 3.1.4.17) (63 kDa Cam-PDE) 2.169 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) 2.169 2 PDE7B_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 7B (EC 3.1.4.17) 2.169 10 PDE4A_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4A (EC 3.1.4.17) (DPDE2) (PDE46) 2.169 2 PDE7A_HUMAN High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A (EC 3.1.4.17) (HCP1) (TM22) 2.02 4 DCPS_HUMAN Scavenger mRNA-decapping enzyme DcpS (EC 3.-.-.-) (DCS-1) (Hint-related 7meGMP-directed hydrolase) (Histidine triad protein member 5) (HINT-5) 1.931 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) 1.931 4 ADH1G_HUMAN Alcohol dehydrogenase 1C (EC 1.1.1.1) (Alcohol dehydrogenase subunit gamma) 1.931 5 ADH1A_HUMAN Alcohol dehydrogenase 1A (EC 1.1.1.1) (Alcohol dehydrogenase subunit alpha) 1.931 3 DHSO_HUMAN Sorbitol dehydrogenase (EC 1.1.1.14) (L-iditol 2-dehydrogenase) 1.931 7 ADH1B_HUMAN Alcohol dehydrogenase 1B (EC 1.1.1.1) (Alcohol dehydrogenase subunit beta) 1.931 1 ADH4_HUMAN Alcohol dehydrogenase 4 (EC 1.1.1.1) (Alcohol dehydrogenase class II pi chain) 1.931 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.-) 1.931 3 QOR_HUMAN Quinone oxidoreductase (EC 1.6.5.5) (NADPH:quinone reductase) (Zeta-crystallin) 1.753 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)] 1.393 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] 1.365 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) 1.365 5 EGFR_HUMAN Epidermal growth factor receptor (EC 2.7.10.1) (Receptor tyrosine-protein kinase erbB-1) (Proto-oncogene c-ErbB-1) 1.365 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] 1.365 1 INSR_HUMAN Insulin receptor (IR) (EC 2.7.10.1) (CD antigen CD220) [Cleaved into: Insulin receptor subunit alpha, Insulin receptor subunit beta] 1.359 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) 1.359 2 DAPK1_HUMAN Death-associated protein kinase 1 (DAP kinase 1) (EC 2.7.11.1) 1.359 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) 1.359 3 AAPK1_HUMAN 5'-AMP-activated protein kinase catalytic subunit alpha-1 (AMPK subunit alpha-1) (EC 2.7.11.1) 1.359 5 MK03_HUMAN Mitogen-activated protein kinase 3 (MAP kinase 3) (MAPK 3) (EC 2.7.11.24) (Extracellular signal-regulated kinase 1) (ERK-1) (Insulin-stimulated MAP2 kinase) (Mitogen-activated protein kinase 1) (MAP kinase 1) (MAPK 1) (p44-ERK1) (ERT2) (MAP kinase isoform p44) (p44-MAPK) (Microtubule-associated protein 2 kinase) 1.359 1 AL2S7_HUMAN nil 1.359 5 MK10_HUMAN Mitogen-activated protein kinase 10 (MAP kinase 10) (MAPK 10) (EC 2.7.11.24) (Stress-activated protein kinase JNK3) (c-Jun N-terminal kinase 3) (MAP kinase p49 3F12) 1.359 1 CSKP_HUMAN Peripheral plasma membrane protein CASK (hCASK) (EC 2.7.11.1) (Calcium/calmodulin-dependent serine protein kinase) (Protein lin-2 homolog) 1.359 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) 1.359 1 WEE1_HUMAN Wee1-like protein kinase (WEE1hu) (EC 2.7.10.2) (Wee1A kinase) 1.359 6 CDK5_HUMAN Cell division protein kinase 5 (EC 2.7.11.22) (Cyclin-dependent kinase 5) (Tau protein kinase II catalytic subunit) (TPKII catalytic subunit) (Serine/threonine-protein kinase PSSALRE) 1.359 1 CLK1_HUMAN Dual specificity protein kinase CLK1 (EC 2.7.12.1) (CDC-like kinase 1) 1.359 1 ARBK2_HUMAN Beta-adrenergic receptor kinase 2 (Beta-ARK-2) (EC 2.7.11.15) (G-protein-coupled receptor kinase 3) 1.359 15 MK14_HUMAN Mitogen-activated protein kinase 14 (MAP kinase 14) (MAPK 14) (EC 2.7.11.24) (Mitogen-activated protein kinase p38 alpha) (MAP kinase p38 alpha) (Cytokine suppressive anti-inflammatory drug-binding protein) (CSAID-binding protein) (CSBP) (MAX-interacting protein 2) (MAP kinase MXI2) (SAPK2A) 1.359 1 AMHR2_HUMAN Anti-Muellerian hormone type-2 receptor (EC 2.7.11.30) (Anti-Muellerian hormone type II receptor) (AMH type II receptor) (MIS type II receptor) (MISRII) (MRII) 1.359 3 KPCT_HUMAN Protein kinase C theta type (EC 2.7.11.13) (nPKC-theta) 1.359 2 CDK7_HUMAN Cell division protein kinase 7 (EC 2.7.11.22) (EC 2.7.11.23) (CDK-activating kinase) (CAK) (CAK1) (TFIIH basal transcription factor complex kinase subunit) (39 kDa protein kinase) (p39 Mo15) (STK1) 1.359 1 ARBK1_HUMAN Beta-adrenergic receptor kinase 1 (Beta-ARK-1) (EC 2.7.11.15) (G-protein coupled receptor kinase 2) 1.359 1 CDK9_HUMAN Cell division protein kinase 9 (EC 2.7.11.22) (EC 2.7.11.23) (Cyclin-dependent kinase 9) (Serine/threonine-protein kinase PITALRE) (Cell division cycle 2-like protein kinase 4) (C-2K) 1.359 1 CDK8_HUMAN Cell division protein kinase 8 (EC 2.7.11.22) (EC 2.7.11.23) (Cyclin-dependent kinase 8) (Mediator of RNA polymerase II transcription subunit CDK8) (Mediator complex subunit CDK8) (Protein kinase K35) 1.359 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) 1.359 2 MK12_HUMAN Mitogen-activated protein kinase 12 (MAP kinase 12) (MAPK 12) (EC 2.7.11.24) (Extracellular signal-regulated kinase 6) (ERK-6) (Stress-activated protein kinase 3) (Mitogen-activated protein kinase p38 gamma) (MAP kinase p38 gamma) 1.359 11 PIM1_HUMAN Proto-oncogene serine/threonine-protein kinase pim-1 (EC 2.7.11.1) 1.359 6 O75100_HUMAN D-HSCDK2 1.359 2 MAPK2_HUMAN MAP kinase-activated protein kinase 2 (MAPK-activated protein kinase 2) (MAPKAP kinase 2) (MAPKAPK-2) (MK2) (EC 2.7.11.1) 1.359 5 PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (hPDK1) (EC 2.7.11.1) 1.359 2 KPCA_HUMAN Protein kinase C alpha type (PKC-alpha) (PKC-A) (EC 2.7.11.13) 1.359 1 KC1G2_HUMAN Casein kinase I isoform gamma-2 (CKI-gamma 2) (EC 2.7.11.1) 1.359 36 CDK2_HUMAN Cell division protein kinase 2 (EC 2.7.11.22) (p33 protein kinase) 1.359 1 KPCB_HUMAN Protein kinase C beta type (PKC-beta) (PKC-B) (EC 2.7.11.13) 1.359 1 ACVL1_HUMAN Serine/threonine-protein kinase receptor R3 (SKR3) (EC 2.7.11.30) (Activin receptor-like kinase 1) (ALK-1) (TGF-B superfamily receptor type I) (TSR-I) 1.359 1 MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (MAP kinase kinase 1) (MAPKK 1) (EC 2.7.12.2) (ERK activator kinase 1) (MAPK/ERK kinase 1) (MEK 1) 1.359 2 MK01_HUMAN Mitogen-activated protein kinase 1 (MAP kinase 1) (MAPK 1) (EC 2.7.11.24) (Extracellular signal-regulated kinase 2) (ERK-2) (Mitogen-activated protein kinase 2) (MAP kinase 2) (MAPK 2) (MAP kinase isoform p42) (p42-MAPK) (ERT1) 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) 1.359 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) 1.359 2 CSK21_HUMAN Casein kinase II subunit alpha (CK II alpha) (EC 2.7.11.1) 1.359 1 MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 (MAP kinase kinase 7) (MAPKK 7) (EC 2.7.12.2) (MAPK/ERK kinase 7) (MEK 7) (JNK-activating kinase 2) (c-Jun N-terminal kinase kinase 2) (JNK kinase 2) (JNKK 2) 1.359 6 CDC2_HUMAN Cell division control protein 2 homolog (EC 2.7.11.22) (EC 2.7.11.23) (p34 protein kinase) (Cyclin-dependent kinase 1) (CDK1) 1.359 2 STK6_HUMAN Serine/threonine-protein kinase 6 (EC 2.7.11.1) (Aurora kinase A) (Serine/threonine-protein kinase aurora-A) (Serine/threonine-protein kinase 15) (Aurora/IPL1-related kinase 1) (Aurora-related kinase 1) (ARK-1) (hARK1) (Breast tumor-amplified kinase) 1.359 9 GSK3B_HUMAN Glycogen synthase kinase-3 beta (GSK-3 beta) (EC 2.7.11.26) 1.359 1 CDK6_HUMAN Cell division protein kinase 6 (EC 2.7.11.22) (Serine/threonine-protein kinase PLSTIRE) #### component 33: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.545 1317 SUB709 C-C(C)-C-C 0.436 1265 SUB711 C-C-C(C)-C-C 0.386 1242 SUB431 C(-C)(-C)(=C) 0.354 1373 SUB334 C(~C)(~C)(~C) 0.352 1041 SUB186 >= 2 any ring size 6 0.283 1426 SUB447 C(-H)(=C) 0.187 1267 SUB710 C-C(C)-C-C-C 0.027 1488 SUB680 C-C-C-C-C-C # positive weight on protein domain 0.45 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.378 1 PF02159 Oestrogen receptor 0.317 26 PF00105 Zinc finger, C4 type (two domains), 0.315 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.251 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.194 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.194 1 PF08070 DTHCT (NUC029), region 0.194 1 PF00204 DNA gyrase B 0.163 9 PF00209 Sodium:neurotransmitter symporter family 0.133 4 PF03098 Animal haem peroxidase 0.111 8 PF06512 Sodium ion transport-associated 0.102 1 PF02161 Progesterone receptor 0.095 2 PF00191 Annexin 0.091 1 PF09396 Thrombin light chain 0.084 29 PF00520 Ion transport protein 0.071 1 PF02155 Glucocorticoid receptor 0.069 2 PF00989 PAS fold 0.06 1 PF03073 TspO/MBR family 0.054 20 PF00067 Cytochrome P450 0.052 3 PF00027 Cyclic nucleotide-binding domain 0.048 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.048 1 PF02166 Androgen receptor 0.034 12 PF03953 Tubulin C-terminal domain 0.034 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.027 1 PF01735 Lysophospholipase catalytic domain 0.025 3 PF00102 Protein-tyrosine phosphatase 0.025 13 PF00005 ABC transporter 0.025 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.023 1 PF12497 Estrogen receptor beta 0.018 1 PF00186 Dihydrofolate reductase 0.015 2 PF00305 Lipoxygenase 0.015 10 PF00664 ABC transporter transmembrane region 0.002 2 PF07884 Vitamin K epoxide reductase family # high scoring drugs 1.744 1 5687 3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol 1.744 3 5284371 eine 1.744 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 1.744 3 5280793 (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol 1.744 6 4601 N,N-dimethyl-2-[o-tolyl(phenyl)methoxy]ethanamine 1.744 1 448011 2-[4-[(3-benzyl-4-hydroxy-phenyl)methyl]-3,5-dimethyl-phenoxy]acetic acid 1.744 3 93860 [(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid 1.744 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 1.744 2 40400 renorphine 1.744 1 5289110 N4,N6-bis[(4-fluoro-3-methyl-phenyl)methyl]pyrimidine-4,6-dicarboxamide 1.744 8 2995 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-propan-1-amine 1.744 2 72281 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one 1.744 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 1.744 2 16682734 3,5-dioxa-4l^{2}-bismabicyclo[4.4.0]deca-1(10),6,8-trien-2-one hydrate 1.744 2 54892 (3S)-2-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 1.744 1 2145 3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione 1.744 1 176870 N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine 1.744 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 1.744 2 4020 5-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-ol 1.744 2 64692 (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-3-hydroxy-2-phenyl-propanoate 1.744 3 3827 otifen 1.744 1 4369524 5-(4,4-dimethyl-2-thioxo-1H-3,1-benzoxazin-6-yl)-1-methyl-pyrrole-2-carbonitrile 1.744 1 449096 4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid 1.744 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 1.744 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 1.744 1 3022 dibenzofuran-4,6-dicarboxylic acid 1.744 1 657095 3-(4-amino-1-tert-butyl-pyrazolo[3,4-d]pyrimidin-3-yl)phenol 1.744 1 223368 (9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one 1.744 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 1.744 1 123631 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine 1.744 1 4369343 (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-tetralin-1-yl]pyrrolidine-2-carboxamide 1.744 1 4539 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 1.744 1 4290 N-[(2-fluorophenyl)methyl]-4-sulfamoyl-benzamide 1.744 2 3715 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid 1.744 1 448288 (2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(p-tolyl)butanehydrazide 1.744 1 6442177 rolimus 1.744 4 3825 2-(3-benzoylphenyl)propanoic acid 1.744 1 447392 2-[[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-1-naphthyl]-oxalo-amino]benzoic acid 1.744 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 1.744 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 1.744 2 656932 [(1R)-2-[3-[methyl-[1-(naphthalene-2-carbonyl)-4-piperidyl]carbamoyl]-2-naphthyl]-1-(1-naphthyl)-2-oxo-ethyl]phosphonic acid 1.744 1 5494425 idone 6 1.744 1 2484 1-(4-tert-butylphenyl)-N-methyl-N-(1-naphthylmethyl)methanamine 1.744 1 9651 anthamine 1.744 3 4642 (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenyl-acetate 1.744 1 2725 3-(4-chlorophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine 1.744 1 7099 acridine-3,6-diamine 1.744 1 5287864 N-[(1S)-1-[[(E,1S)-3-(benzenesulfonyl)-1-phenethyl-allyl]carbamoyl]-3-methyl-butyl]morpholine-4-carboxamide 1.744 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 1.744 2 5310966 enicline 1.744 1 448171 1-tert-butyl-3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-1-ium-4-amine 1.744 1 5288238 3-(4-fluorophenyl)-1-hydroxy-2-(4-pyridyl)pyrrolo[3,2-b]pyridine 1.744 1 3711 3-[3-(2-amino-2-oxo-ethyl)-1-benzyl-2-methyl-indol-5-yl]oxypropylphosphonic acid 1.744 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 1.744 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 1.744 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 1.744 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 1.744 2 3821 2-(2-chlorophenyl)-2-(methylamino)cyclohexanone 1.744 1 5287799 N-[(1S)-1-[[(1R)-2-benzyloxy-1-cyano-ethyl]carbamoyl]-3-methyl-butyl]morpholine-4-carboxamide 1.744 1 2218 N',N'-diethyl-N-indan-2-yl-N-phenyl-propane-1,3-diamine 1.744 1 16133850 IPARATIDE 1.744 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 1.744 2 3476 4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide 1.744 1 441281 2-benzhydryloxyethyl(dimethyl)ammonium; 8-chloro-1,3-dimethyl-2-oxo-purin-6-olate 1.744 1 445076 (2S)-2-[[4-[(2,5-diamino-4-oxo-1H-pyrimidin-6-yl)carbamoylamino]benzoyl]amino]pentanedioic acid 1.744 1 5289389 benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonyl-piperazine-1-carboxylate 1.744 1 1400 1-tert-butyl-3-(p-tolyl)pyrazolo[3,4-d]pyrimidin-4-amine 1.744 1 3710 4-[3-(2-amino-2-oxo-ethyl)-1-benzyl-2-methyl-indol-5-yl]oxybutanoic acid 1.744 2 443958 inonide 1.744 6 3647 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1.744 1 60817 2-amino-7-(3-pyridylmethyl)-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 1.744 1 3478 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide 1.744 2 1775 5,5-diphenylimidazolidine-2,4-dione 1.744 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 1.744 1 447815 5-methyl-6-[(3,4,5-trimethoxy-N-methyl-anilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 1.744 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 1.744 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 1.744 1 5326879 [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone 1.744 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 1.744 1 3543 N2-(4-aminocyclohexyl)-N6-benzyl-9-cyclopentyl-purine-2,6-diamine 1.744 1 5280452 (3E)-3-[hydroxy-(2-pyridylamino)methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 1.744 1 2554 benzo[b][1]benzazepine-11-carboxamide 1.744 1 447873 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 1.744 1 5359271 ylmorphine 1.744 2 2764 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 1.744 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 1.744 1 115355 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione 1.744 1 124087 loratadine 1.744 5 8223 otamin 1.744 1 5359272 orphanol 1.744 1 5280343 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one 1.744 3 2761 1-benzhydryl-4-cinnamyl-piperazine 1.744 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 1.744 1 37393 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol 1.744 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 1.744 2 5362124 2-[(3S)-3-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid 1.744 2 5362391 5-[(E)-[3-pyridyl-[3-(trifluoromethyl)phenyl]methylene]amino]oxypentanoic acid 1.744 2 126941 (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid 1.744 1 8226 hylergonovine 1.744 2 16129715 Unknown # high scoring proteins 22.715 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 18.832 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 11.384 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 8.374 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 7.211 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 6.308 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 5.381 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 4.501 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) 4.501 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 4.501 1 HNF4G_HUMAN Hepatocyte nuclear factor 4-gamma (HNF-4-gamma) (Nuclear receptor subfamily 2 group A member 2) 4.501 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) 4.501 8 THB1_HUMAN nil 4.501 10 RARG2_HUMAN nil 4.501 6 MCR_HUMAN Mineralocorticoid receptor (MR) (Nuclear receptor subfamily 3 group C member 2) 4.501 6 PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group C member 3) 4.501 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) 4.501 7 PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (PPAR-alpha) (Nuclear receptor subfamily 1 group C member 1) 4.501 1 ERR3_HUMAN Estrogen-related receptor gamma (Estrogen receptor-related protein 3) (ERR gamma-2) (Nuclear receptor subfamily 3 group B member 3) 4.501 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) 4.501 6 PXR_HUMAN nil 4.501 7 RARA_HUMAN Retinoic acid receptor alpha (RAR-alpha) (Nuclear receptor subfamily 1 group B member 1) 4.501 8 RXRB_HUMAN Retinoic acid receptor RXR-beta (Retinoid X receptor beta) (Nuclear receptor subfamily 2 group B member 2) 4.501 6 RARG1_HUMAN nil 4.501 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) 4.501 9 VDR_HUMAN Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily 1 group I member 1) 4.501 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 4.501 7 RARB_HUMAN Retinoic acid receptor beta (RAR-beta) (Nuclear receptor subfamily 1 group B member 2) (RAR-epsilon) (HBV-activated protein) 4.501 1 THB2_HUMAN nil 3.622 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] 3.37 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) 3.37 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) 2.361 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) 2.361 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 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 2.332 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 2.332 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) 2.332 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) 2.123 2 DAX1_HUMAN nil 2.08 19 BZRP_HUMAN nil 1.887 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) 1.887 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) 1.887 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) 1.887 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) 1.887 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) 1.887 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) 1.887 14 SC10A_HUMAN nil 1.887 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) 1.862 1 SC6A8_HUMAN Sodium- and chloride-dependent creatine transporter 1 (Creatine transporter 1) (CT1) (Solute carrier family 6 member 8) 1.862 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) 1.862 1 SC6A7_HUMAN Sodium-dependent proline transporter (Solute carrier family 6 member 7) 1.862 35 SC6A2_HUMAN Sodium-dependent noradrenaline transporter (Norepinephrine transporter) (NET) (Solute carrier family 6 member 2) 1.862 1 SC6A9_HUMAN Sodium- and chloride-dependent glycine transporter 1 (GlyT1) (GlyT-1) (Solute carrier family 6 member 9) 1.862 1 SC6A5_HUMAN Sodium- and chloride-dependent glycine transporter 2 (GlyT2) (GlyT-2) (Solute carrier family 6 member 5) 1.862 2 SC6A1_HUMAN Sodium- and chloride-dependent GABA transporter 1 (GAT-1) (Solute carrier family 6 member 1) 1.862 15 SC6A3_HUMAN Sodium-dependent dopamine transporter (DA transporter) (DAT) (Solute carrier family 6 member 3) 1.787 6 GNRHR_HUMAN Gonadotropin-releasing hormone receptor (GnRH receptor) (GnRH-R) 1.787 4 ADRB3_HUMAN Beta-3 adrenergic receptor (Beta-3 adrenoreceptor) (Beta-3 adrenoceptor) 1.787 1 PD2R_HUMAN Prostaglandin D2 receptor (PGD2 receptor) (PGD receptor) (Prostanoid DP receptor) 1.787 4 PI2R_HUMAN Prostacyclin receptor (Prostanoid IP receptor) (Prostaglandin I2 receptor) (PGI2 receptor) (PGI receptor) 1.787 1 EDNRA_HUMAN Endothelin-1 receptor (Endothelin A receptor) (hET-AR) (ETA-R) (ET-A) 1.787 1 OPSD_HUMAN Rhodopsin (Opsin-2) 1.787 2 AA3R_HUMAN Adenosine receptor A3 1.787 30 ACM2_HUMAN Muscarinic acetylcholine receptor M2 1.787 10 ADA2C_HUMAN Alpha-2C adrenergic receptor (Alpha-2C adrenoreceptor) (Alpha-2C adrenoceptor) (Alpha-2CAR) (Alpha-2 adrenergic receptor subtype C4) 1.787 3 PF2R_HUMAN Prostaglandin F2-alpha receptor (PGF2-alpha receptor) (PGF receptor) (Prostanoid FP receptor) 1.787 1 PE2R4_HUMAN Prostaglandin E2 receptor EP4 subtype (PGE2 receptor EP4 subtype) (PGE receptor EP4 subtype) (Prostanoid EP4 receptor) 1.787 18 OPRK_HUMAN Kappa-type opioid receptor (K-OR-1) (KOR-1) 1.787 1 SUCR1_HUMAN Succinate receptor 1 (G-protein coupled receptor 91) (P2Y purinoceptor 1-like) 1.787 1 FFAR1_HUMAN Free fatty acid receptor 1 (G-protein coupled receptor 40) 1.787 34 ADRB1_HUMAN Beta-1 adrenergic receptor (Beta-1 adrenoreceptor) (Beta-1 adrenoceptor) 1.787 1 NPSR1_HUMAN Neuropeptide S receptor (G-protein coupled receptor 154) (G-protein coupled receptor for asthma susceptibility) (G-protein coupled receptor PGR14) 1.787 1 OXYR_HUMAN Oxytocin receptor (OT-R) 1.787 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) 1.787 2 AA2AR_HUMAN Adenosine receptor A2a 1.787 34 OPRM_HUMAN Mu-type opioid receptor (M-OR-1) (MOR-1) (Mu opioid receptor) (MOP) (hMOP) (Mu opiate receptor) 1.787 3 GNRR2_HUMAN Putative gonadotropin-releasing hormone II receptor (GnRH II receptor) (GnRH-II-R) (Type II GnRH receptor) 1.787 3 PE2R2_HUMAN Prostaglandin E2 receptor EP2 subtype (PGE2 receptor EP2 subtype) (PGE receptor EP2 subtype) (Prostanoid EP2 receptor) 1.787 1 HRH3_HUMAN Histamine H3 receptor (HH3R) (H3R) (G-protein coupled receptor 97) 1.787 1 TAAR1_HUMAN Trace amine-associated receptor 1 (Trace amine receptor 1) (TaR-1) 1.787 1 GPR18_HUMAN N-arachidonyl glycine receptor (NAGly receptor) (G-protein coupled receptor 18) 1.787 31 ADA2A_HUMAN Alpha-2A adrenergic receptor (Alpha-2A adrenoreceptor) (Alpha-2A adrenoceptor) (Alpha-2AAR) (Alpha-2 adrenergic receptor subtype C10) 1.787 1 FSHR_HUMAN Follicle-stimulating hormone receptor (FSH-R) (Follitropin receptor) 1.787 32 ADA1B_HUMAN Alpha-1B adrenergic receptor (Alpha-1B adrenoreceptor) (Alpha-1B adrenoceptor) 1.787 2 NK2R_HUMAN Substance-K receptor (SKR) (Neurokinin A receptor) (NK-2 receptor) (NK-2R) (Tachykinin receptor 2) 1.787 1 TA2R_HUMAN Thromboxane A2 receptor (TXA2-R) (Prostanoid TP receptor) 1.787 8 HRH2_HUMAN Histamine H2 receptor (HH2R) (H2R) (Gastric receptor I) 1.787 51 DRD2_HUMAN D(2) dopamine receptor (Dopamine D2 receptor) 1.787 1 MTR1B_HUMAN Melatonin receptor type 1B (Mel1b receptor) (Mel-1B-R) 1.787 1 EDNRB_HUMAN Endothelin B receptor (ET-BR) (ET-B) (Endothelin receptor non-selective type) 1.787 1 CNR2_HUMAN Cannabinoid receptor 2 (CB-2) (hCB2) (CB2) (CX5) 1.787 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) 1.787 9 DRD4_HUMAN D(4) dopamine receptor (Dopamine D4 receptor) (D(2C) dopamine receptor) 1.787 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) 1.787 6 CLTR1_HUMAN Cysteinyl leukotriene receptor 1 (CysLTR1) (Cysteinyl leukotriene D4 receptor) (LTD4 receptor) (G-protein coupled receptor HG55) (HMTMF81) 1.787 1 HRH4_HUMAN Histamine H4 receptor (HH4R) (H4R) (G-protein coupled receptor 105) (GPRv53) (SP9144) (AXOR35) (Pfi-013) 1.787 1 SSR1_HUMAN Somatostatin receptor type 1 (SS-1-R) (SS1-R) (SS1R) (SRIF-2) 1.787 2 MTR1A_HUMAN Melatonin receptor type 1A (Mel1a receptor) (Mel-1A-R) 1.787 1 ACTHR_HUMAN Adrenocorticotropic hormone receptor (ACTH receptor) (ACTH-R) (Adrenocorticotropin receptor) (Melanocortin receptor 2) (MC2-R) 1.787 1 GASR_HUMAN Gastrin/cholecystokinin type B receptor (CCK-B receptor) (CCK-BR) (Cholecystokinin-2 receptor) (CCK2-R) 1.787 1 SSR5_HUMAN Somatostatin receptor type 5 (SS-5-R) (SS5-R) (SS5R) #### component 34: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.739 202 SUB194 >= 3 saturated or aromatic carbon-only ring size 6 0.369 249 SUB715 Cc1ccc(O)cc1 0.335 194 SUB736 Cc1cc(O)ccc1 0.231 591 SUB549 O-C-C:C 0.211 579 SUB575 O-C-C:C-C 0.204 178 SUB591 C-C:C-O-[#1] 0.202 663 SUB620 O-C-C=C-C 0.131 369 SUB668 C=C-C-O-[#1] 0.069 612 SUB656 O-C-C-C:C 0.047 420 SUB543 O-C:C-[#1] 0.031 673 SUB642 O-C-C-C=C # positive weight on protein domain 0.596 1 PF02159 Oestrogen receptor 0.315 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.258 26 PF00105 Zinc finger, C4 type (two domains), 0.252 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.241 1 PF08070 DTHCT (NUC029), region 0.241 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.241 1 PF00204 DNA gyrase B 0.12 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.117 1 PF12497 Estrogen receptor beta 0.116 1 PF00576 HIUase/Transthyretin family 0.094 1 PF00976 Corticotropin ACTH domain 0.094 1 PF08035 Opioids neuropeptide 0.094 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.09 3 PF00102 Protein-tyrosine phosphatase 0.088 2 PF00989 PAS fold 0.087 1 PF00097 Zinc finger, C3HC4 type (RING finger), 0.072 3 PF00027 Cyclic nucleotide-binding domain 0.07 13 PF00005 ABC transporter 0.069 10 PF00664 ABC transporter transmembrane region 0.059 2 PF11825 Protein of unknown function (DUF3345), 0.049 3 PF00643 B-box zinc finger 0.045 1 PF01596 O-methyltransferase 0.033 4 PF01477 PLAT/LH2 domain 0.033 2 PF00305 Lipoxygenase 0.031 1 PF02394 Interleukin-1 propeptide 0.031 1 PF00340 Interleukin-1 / 18 0.031 1 PF03062 MBOAT family 0.026 1 PF08983 Domain of unknown function (DUF1856), 0.019 2 PF04622 ERG2 and Sigma1 receptor like protein 0.017 3 PF00656 Caspase domain 0.017 16 PF00282 Pyridoxal-dependent decarboxylase conserved domain 0.016 1 PF01160 Vertebrate endogenous opioids neuropeptide 0.016 3 PF00183 Hsp90 protein 0.016 1 PF00918 Gastrin/cholecystokinin family 0.011 2 PF01180 Dihydroorotate dehydrogenase 0.011 3 PF00135 Carboxylesterase 0.011 1 PF01588 Putative tRNA binding domain 0.01 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.01 1 PF02180 Bcl-2 homology region 4 0.01 1 PF08377 MAP2/Tau projection domain 0.01 1 PF00377 Prion/Doppel alpha-helical domain 0.01 5 PF00650 CRAL/TRIO domain 0.01 5 PF03765 CRAL/TRIO, N-terminus 0.01 1 PF02460 Patched family 0.01 1 PF00418 Tau and MAP protein, tubulin-binding repeat 0.01 1 PF00385 chromo (CHRromatin Organisation MOdifier), domain 0.009 1 PF06327 Domain of Unknown Function (DUF1053), 0.009 1 PF00884 Sulfatase 0.009 3 PF08441 Integrin alpha 0.008 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.008 2 PF00357 Integrin alpha cytoplasmic region 0.008 5 PF00625 Guanylate kinase 0.006 1 PF09396 Thrombin light chain 0.006 4 PF07885 Ion channel 0.005 4 PF00229 TNF(Tumour Necrosis Factor), family 0.005 2 PF00341 Platelet-derived growth factor (PDGF), 0.004 1 PF09193 Cholecystokinin A receptor, N-terminal 0.004 1 PF08742 C8 domain 0.004 1 PF02201 SWIB/MDM2 domain 0.004 1 PF01826 Trypsin Inhibitor like cysteine rich domain 0.004 2 PF00170 bZIP transcription factor 0.004 3 PF00002 7 transmembrane receptor (Secretin family), 0.004 1 PF02025 Interleukin 5 0.004 6 PF08763 Voltage gated calcium channel IQ domain 0.004 1 PF00094 von Willebrand factor type D domain 0.004 1 PF00641 Zn-finger in Ran binding protein and others 0.004 3 PF02793 Hormone receptor domain 0.003 11 PF00266 Aminotransferase class-V 0.003 4 PF01030 Receptor L domain 0.003 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.003 4 PF00757 Furin-like cysteine rich region 0.003 12 PF03953 Tubulin C-terminal domain 0.003 2 PF00068 Phospholipase A2 0.002 1 PF01733 Nucleoside transporter 0.002 1 PF02173 pKID domain 0.002 2 PF01347 Lipoprotein amino terminal region 0.002 1 PF00620 RhoGAP domain 0.001 2 PF00151 Lipase # high scoring drugs 6.081 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 6.081 1 448915 (1R)-2-phenyl-1-[4-[2-(1-piperidyl)ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol 6.081 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 6.081 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 6.081 2 6000 ocurarine 6.081 1 448011 2-[4-[(3-benzyl-4-hydroxy-phenyl)methyl]-3,5-dimethyl-phenoxy]acetic acid 6.081 2 5359421 ydromorphine 6.081 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 6.081 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 6.081 1 5359272 orphanol 6.081 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 6.081 3 5361092 orphanol 6.081 4 5360515 trexone 6.081 2 5359371 allorphan 6.081 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 6.081 2 40400 renorphine 6.081 3 5360630 buphine 6.081 4 5284596 oxone 6.081 3 5284570 romorphone 6.081 1 6323452 hylnaloxonium 6.081 6 6005 morphine 6.081 4 26644 renorphine 6.081 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 6.081 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 6.081 1 5287509 2-[3,5-dibromo-4-[4-hydroxy-3-[hydroxy-(phenethylamino)methyl]phenoxy]phenyl]ethane-1,1-diol 6.081 8 26721 rphine 6.081 1 5284604 morphone 5.388 1 35330 [5-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-(4-methylbenzoyl)oxy-phenyl] 4-methylbenzoate 5.388 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 5.06 3 5284569 ydrocodeinone 5.06 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 5.06 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 5.06 1 47319 5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate 5.06 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 5.06 1 24244 ubine iodide 5.06 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 5.06 3 5284603 codone 5.06 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 5.06 5 5360696 tromethorphan 5.06 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 5.06 2 21233 OCURINE 5.06 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 5.06 2 5281042 bis[3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-oct-4-enedioate 5.06 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 5.06 1 6102812 2-[5-[3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propoxy]indol-1-yl]acetic acid 5.06 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 5.06 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 4.996 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 4.996 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 4.996 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 4.996 2 4212 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione 4.996 1 4369491 9-hydroxy-4-phenyl-6H-pyrrolo[3,4-c]carbazole-1,3-dione 4.996 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 4.996 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 4.996 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 4.985 1 448662 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide 4.985 2 16129715 Unknown 4.985 1 16132441 irudin 4.985 2 5035 [6-hydroxy-2-(4-hydroxyphenyl)benzothiophen-3-yl]-[4-[2-(1-piperidyl)ethoxy]phenyl]methanone 4.985 1 16129620 morelina 4.985 1 2329 4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid 4.985 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 4.985 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 4.985 4 16130295 sylol 4.985 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 4.985 2 449209 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 4.985 1 448577 (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol 4.985 1 16131215 relix 4.985 2 16129618 Unknown 4.985 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 4.985 1 16129617 racosactide 4.985 3 150311 (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-(4-hydroxyphenyl)azetidin-2-one 4.985 1 16129704 alirudin 4.985 1 448661 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-N-(4-sulfamoylphenyl)benzofuran-6-sulfonamide 4.985 1 16130199 uvirtide 4.883 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 4.292 7 60164 6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylic acid 3.975 1 156422 1-[5-tert-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea 3.975 1 5717 cyclopentyl N-[3-[[2-methoxy-4-(o-tolylsulfonylcarbamoyl)phenyl]methyl]-1-methyl-indol-5-yl]carbamate 3.975 1 447905 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetic acid 3.964 1 11289 1-[1-chloro-2,2-bis(4-methoxyphenyl)vinyl]-4-methoxy-benzene 3.964 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 3.964 1 444031 2-[(3S)-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenyl-acetamide 3.964 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 3.964 1 40839 desine 3.964 1 5978 cristine 3.964 5 2733526 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethyl-ethanamine 3.964 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 3.964 1 3005573 2-[4-[(Z)-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]-N,N-dimethyl-ethanamine 3.964 3 2247 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidyl]benzimidazol-2-amine 3.964 6 115100 N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-7-yl]-4-(4-phenylbutoxy)benzamide 3.964 1 446400 (4S)-5-(4-benzyloxyphenyl)-4-(7-phenylheptanoylamino)pentanoic acid 3.964 3 13342 blastine 3.964 1 1548955 2-[4-[(Z)-2-chloro-1,2-diphenyl-vinyl]phenoxy]-N,N-diethyl-ethanamine 3.964 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 3.964 1 448384 (2S)-2-[2-(1,3-dioxoisoindolin-2-yl)ethyl]-4-[4-(4-ethoxyphenyl)phenyl]-4-oxo-butanoic acid 3.964 1 60780 orelbine 3.9 1 5287728 N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxyphenyl)methylamino]piperidine-1-sulfonamide 3.9 1 447837 2-[4-[(2S)-2-(carboxyamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-N-oxalo-anilino]benzoic acid 3.705 1 34359 (2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methyl-propanoic acid # high scoring proteins 29.309 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 26.28 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 10.528 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] 8.074 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 5.217 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 5.217 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 4.27 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 4.221 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) 3.776 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) 3.776 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) 3.642 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) 3.642 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) 3.642 1 THB2_HUMAN nil 3.642 1 HNF4G_HUMAN Hepatocyte nuclear factor 4-gamma (HNF-4-gamma) (Nuclear receptor subfamily 2 group A member 2) 3.642 7 RARA_HUMAN Retinoic acid receptor alpha (RAR-alpha) (Nuclear receptor subfamily 1 group B member 1) 3.642 6 MCR_HUMAN Mineralocorticoid receptor (MR) (Nuclear receptor subfamily 3 group C member 2) 3.642 7 PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (PPAR-alpha) (Nuclear receptor subfamily 1 group C member 1) 3.642 6 PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group C member 3) 3.642 8 RXRB_HUMAN Retinoic acid receptor RXR-beta (Retinoid X receptor beta) (Nuclear receptor subfamily 2 group B member 2) 3.642 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) 3.642 6 PXR_HUMAN nil 3.642 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) 3.642 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) 3.642 6 RARG1_HUMAN nil 3.642 1 ERR3_HUMAN Estrogen-related receptor gamma (Estrogen receptor-related protein 3) (ERR gamma-2) (Nuclear receptor subfamily 3 group B member 3) 3.642 8 THB1_HUMAN nil 3.642 7 RARB_HUMAN Retinoic acid receptor beta (RAR-beta) (Nuclear receptor subfamily 1 group B member 2) (RAR-epsilon) (HBV-activated protein) 3.642 10 RARG2_HUMAN nil 3.642 9 VDR_HUMAN Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily 1 group I member 1) 2.249 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 2.249 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) 2.249 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 2.236 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 2.221 2 IL1B_HUMAN Interleukin-1 beta (IL-1 beta) (Catabolin) 1.964 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 1.894 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 1.891 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 1.813 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) 1.813 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 1.813 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 1.704 2 DAX1_HUMAN nil 1.569 3 COMT_HUMAN Catechol O-methyltransferase (EC 2.1.1.6) 1.419 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) 1.418 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 1.418 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) 1.418 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) 1.418 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 1.418 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) 1.418 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) 1.418 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 1.418 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) 1.418 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 1.418 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) 1.384 1 CCKAR_HUMAN Cholecystokinin receptor type A (CCK-A receptor) (CCK-AR) (Cholecystokinin-1 receptor) (CCK1-R) 1.363 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 1.363 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 1.239 1 HRH3_HUMAN Histamine H3 receptor (HH3R) (H3R) (G-protein coupled receptor 97) 1.239 34 ADRB1_HUMAN Beta-1 adrenergic receptor (Beta-1 adrenoreceptor) (Beta-1 adrenoceptor) 1.239 52 ADA1A_HUMAN Alpha-1A adrenergic receptor (Alpha-1A adrenoreceptor) (Alpha-1A adrenoceptor) (Alpha-1C adrenergic receptor) (Alpha-adrenergic receptor 1c) 1.239 1 EDNRA_HUMAN Endothelin-1 receptor (Endothelin A receptor) (hET-AR) (ETA-R) (ET-A) 1.239 28 DRD1_HUMAN D(1A) dopamine receptor (Dopamine D1 receptor) 1.239 63 HRH1_HUMAN Histamine H1 receptor (HH1R) (H1R) 1.239 10 ACM5_HUMAN Muscarinic acetylcholine receptor M5 1.239 30 ACM2_HUMAN Muscarinic acetylcholine receptor M2 1.239 1 P2RY2_HUMAN P2Y purinoceptor 2 (P2Y2) (P2U purinoceptor 1) (P2U1) (ATP receptor) (Purinergic receptor) 1.239 1 NPSR1_HUMAN Neuropeptide S receptor (G-protein coupled receptor 154) (G-protein coupled receptor for asthma susceptibility) (G-protein coupled receptor PGR14) 1.239 1 CLTR2_HUMAN Cysteinyl leukotriene receptor 2 (CysLTR2) (G-protein coupled receptor HG57) (HPN321) (G-protein coupled receptor GPCR21) (hGPCR21) 1.239 1 OPSD_HUMAN Rhodopsin (Opsin-2) 1.239 4 DRD5_HUMAN D(1B) dopamine receptor (D1beta dopamine receptor) (D(5) dopamine receptor) (Dopamine D5 receptor) 1.239 3 CNR1_HUMAN Cannabinoid receptor 1 (CB1) (CB-R) (CANN6) 1.239 2 G109A_HUMAN G-protein coupled receptor 109A (Niacin receptor 1) (Nicotinic acid receptor) (G-protein coupled receptor HM74A) 1.239 3 NK1R_HUMAN Substance-P receptor (SPR) (NK-1 receptor) (NK-1R) (Tachykinin receptor 1) 1.239 1 SSR1_HUMAN Somatostatin receptor type 1 (SS-1-R) (SS1-R) (SS1R) (SRIF-2) 1.239 4 P2Y12_HUMAN P2Y purinoceptor 12 (P2Y12) (P2Y12 platelet ADP receptor) (P2Y(ADP)) (ADP-glucose receptor) (ADPG-R) (P2Y(AC)) (P2Y(cyc)) (P2T(AC)) (SP1999) 1.239 1 EDNRB_HUMAN Endothelin B receptor (ET-BR) (ET-B) (Endothelin receptor non-selective type) 1.239 1 HRH4_HUMAN Histamine H4 receptor (HH4R) (H4R) (G-protein coupled receptor 105) (GPRv53) (SP9144) (AXOR35) (Pfi-013) 1.239 9 DRD3_HUMAN D(3) dopamine receptor (Dopamine D3 receptor) 1.239 1 TA2R_HUMAN Thromboxane A2 receptor (TXA2-R) (Prostanoid TP receptor) 1.239 3 PF2R_HUMAN Prostaglandin F2-alpha receptor (PGF2-alpha receptor) (PGF receptor) (Prostanoid FP receptor) 1.239 2 MTR1A_HUMAN Melatonin receptor type 1A (Mel1a receptor) (Mel-1A-R) 1.239 4 PI2R_HUMAN Prostacyclin receptor (Prostanoid IP receptor) (Prostaglandin I2 receptor) (PGI2 receptor) (PGI receptor) 1.239 1 TAAR1_HUMAN Trace amine-associated receptor 1 (Trace amine receptor 1) (TaR-1) 1.239 33 ADRB2_HUMAN Beta-2 adrenergic receptor (Beta-2 adrenoreceptor) (Beta-2 adrenoceptor) 1.239 2 PE2R3_HUMAN Prostaglandin E2 receptor EP3 subtype (PGE2 receptor EP3 subtype) (PGE receptor EP3 subtype) (Prostanoid EP3 receptor) (PGE2-R) 1.239 3 PE2R2_HUMAN Prostaglandin E2 receptor EP2 subtype (PGE2 receptor EP2 subtype) (PGE receptor EP2 subtype) (Prostanoid EP2 receptor) 1.239 3 GNRR2_HUMAN Putative gonadotropin-releasing hormone II receptor (GnRH II receptor) (GnRH-II-R) (Type II GnRH receptor) 1.239 51 DRD2_HUMAN D(2) dopamine receptor (Dopamine D2 receptor) 1.239 6 GNRHR_HUMAN Gonadotropin-releasing hormone receptor (GnRH receptor) (GnRH-R) 1.239 1 OPRX_HUMAN Nociceptin receptor (Orphanin FQ receptor) (Kappa-type 3 opioid receptor) (KOR-3) 1.239 2 AA2AR_HUMAN Adenosine receptor A2a 1.239 2 AA3R_HUMAN Adenosine receptor A3 1.239 4 ADRB3_HUMAN Beta-3 adrenergic receptor (Beta-3 adrenoreceptor) (Beta-3 adrenoceptor) 1.239 1 PD2R_HUMAN Prostaglandin D2 receptor (PGD2 receptor) (PGD receptor) (Prostanoid DP receptor) 1.239 1 FPR1_HUMAN fMet-Leu-Phe receptor (fMLP receptor) (N-formyl peptide receptor) (FPR) (N-formylpeptide chemoattractant receptor) 1.239 51 ACM1_HUMAN Muscarinic acetylcholine receptor M1 1.239 17 ADA1D_HUMAN Alpha-1D adrenergic receptor (Alpha-1D adrenoreceptor) (Alpha-1D adrenoceptor) (Alpha-1A adrenergic receptor) (Alpha-adrenergic receptor 1a) 1.239 1 SSR5_HUMAN Somatostatin receptor type 5 (SS-5-R) (SS5-R) (SS5R) 1.239 10 ADA2C_HUMAN Alpha-2C adrenergic receptor (Alpha-2C adrenoreceptor) (Alpha-2C adrenoceptor) (Alpha-2CAR) (Alpha-2 adrenergic receptor subtype C4) 1.239 1 PE2R4_HUMAN Prostaglandin E2 receptor EP4 subtype (PGE2 receptor EP4 subtype) (PGE receptor EP4 subtype) (Prostanoid EP4 receptor) 1.239 18 OPRK_HUMAN Kappa-type opioid receptor (K-OR-1) (KOR-1) #### component 35: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.567 607 SUB453 C(-O)(=O) 0.557 693 SUB381 C(~O)(~O) 0.433 574 SUB441 C(-C)(-O)(=O) 0.256 1450 SUB20 >= 2 O 0.19 1223 SUB421 C=O 0.159 842 SUB685 O=C-C-C-C-C 0.158 1575 SUB353 C(~C)(~O) 0.15 1605 SUB287 C-O 0.075 917 SUB580 O=C-C-C-C 0.024 1156 SUB444 C(-C)(=O) # positive weight on protein domain 0.386 4 PF03098 Animal haem peroxidase 0.287 2 PF00273 Serum albumin family 0.222 3 PF01401 Angiotensin-converting enzyme 0.208 1 PF08070 DTHCT (NUC029), region 0.208 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.208 1 PF00204 DNA gyrase B 0.127 26 PF00105 Zinc finger, C4 type (two domains), 0.125 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.106 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.106 12 PF03953 Tubulin C-terminal domain 0.1 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.093 1 PF00576 HIUase/Transthyretin family 0.092 3 PF00102 Protein-tyrosine phosphatase 0.078 2 PF01063 Aminotransferase class IV 0.07 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.065 1 PF01431 Peptidase family M13 0.065 1 PF05649 Peptidase family M13 0.057 2 PF11825 Protein of unknown function (DUF3345), 0.049 8 PF00079 Serpin (serine protease inhibitor), 0.044 2 PF00191 Annexin 0.043 19 PF02798 Glutathione S-transferase, N-terminal domain 0.041 18 PF00043 Glutathione S-transferase, C-terminal domain 0.037 19 PF00155 Aminotransferase class I and II 0.034 6 PF00202 Aminotransferase class-III 0.029 2 PF00185 Aspartate/ornithine carbamoyltransferase, Asp/Orn binding domain 0.029 2 PF02729 Aspartate/ornithine carbamoyltransferase, carbamoyl-P binding domain 0.024 8 PF00464 Serine hydroxymethyltransferase 0.023 1 PF09396 Thrombin light chain 0.017 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.014 2 PF00151 Lipase 0.013 1 PF01268 Formate--tetrahydrofolate ligase 0.013 2 PF00024 PAN domain 0.013 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.012 1 PF00733 Asparagine synthase 0.009 1 PF02155 Glucocorticoid receptor 0.009 3 PF02574 Homocysteine S-methyltransferase 0.008 2 PF01126 Heme oxygenase 0.008 7 PF00375 Sodium:dicarboxylate symporter family 0.008 4 PF00351 Biopterin-dependent aromatic amino acid hydroxylase 0.007 3 PF01490 Transmembrane amino acid transporter protein 0.007 1 PF00490 Delta-aminolevulinic acid dehydratase 0.007 1 PF00039 Fibronectin type I domain 0.007 6 PF02786 Carbamoyl-phosphate synthase L chain, ATP binding domain 0.007 6 PF00289 Carbamoyl-phosphate synthase L chain, N-terminal domain 0.006 2 PF00764 Arginosuccinate synthase 0.005 10 PF00255 Glutathione peroxidase 0.004 5 PF00458 WHEP-TRS domain 0.004 2 PF00903 Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily 0.003 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.003 14 PF00061 Lipocalin / cytosolic fatty-acid binding protein family 0.003 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.003 1 PF07648 Kazal-type serine protease inhibitor domain 0.003 1 PF07706 Aminotransferase ubiquitination site 0.002 2 PF04960 Glutaminase 0.001 2 PF00854 POT family # high scoring drugs 2.858 1 3132 2-[(2-benzyl-3-sulfanyl-propanoyl)amino]acetic acid 2.858 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 2.858 1 1198 1-hydroxypropane-1,2,3-tricarboxylic acid 2.858 1 5326960 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfinomethyl)ethyl]amino]-5-oxo-pentanoic acid 2.858 1 4485 dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 2.858 1 447994 5-[2-fluoro-5-[(E)-3-(3-hydroxy-2-methoxycarbonyl-phenoxy)prop-1-enyl]phenyl]isoxazole-3-carboxylic acid 2.858 1 2901 1-aminocyclopentanecarboxylic acid 2.858 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 2.858 1 439492 rolimus 2.858 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 2.858 1 2905 2-dimethylaminoethyl 2-(1-hydroxycyclopentyl)-2-phenyl-acetate 2.858 2 54892 (3S)-2-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 2.858 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 2.858 2 16682734 3,5-dioxa-4l^{2}-bismabicyclo[4.4.0]deca-1(10),6,8-trien-2-one hydrate 2.858 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 2.858 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 2.858 2 3826 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid 2.858 4 3825 2-(3-benzoylphenyl)propanoic acid 2.858 2 5526 4-(aminomethyl)cyclohexanecarboxylic acid 2.858 2 64692 (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-3-hydroxy-2-phenyl-propanoate 2.858 1 447392 2-[[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-1-naphthyl]-oxalo-amino]benzoic acid 2.858 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 2.858 3 4642 (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenyl-acetate 2.858 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 2.858 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 2.858 2 30819 (2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid 2.858 1 447123 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-(hydroxymethylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 2.858 2 446541 (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid 2.858 1 4488 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid 2.858 1 137 5-amino-4-oxo-pentanoic acid 2.858 1 16133850 IPARATIDE 2.858 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 2.858 1 5280454 (Z)-7-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid 2.858 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 2.858 2 443958 inonide 2.858 1 6442177 rolimus 2.858 2 2764 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 2.858 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 2.858 1 79034 12-hydroxydodecanoic acid 2.858 1 447055 (2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid 2.858 2 5362124 2-[(3S)-3-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid 2.858 2 5362391 5-[(E)-[3-pyridyl-[3-(trifluoromethyl)phenyl]methylene]amino]oxypentanoic acid 2.858 1 16130199 uvirtide 2.858 3 445875 [(1S)-1-carboxy-4-[[(1R)-2-(carboxymethylamino)-1-(hexylsulfanylmethyl)-2-oxo-ethyl]amino]-4-oxo-butyl]ammonium 2.858 1 5326713 methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-dimethylaminophenyl)phenyl]methyl]amino]phenyl]prop-2-enoate 2.858 1 5287459 3-carbamoyl-5-(4-phenylphenyl)benzoic acid 2.858 2 51081 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 2.858 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 2.858 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 2.858 1 6447131 ecrolimus 2.858 1 1543 6-fluoro-3-methyl-2-(4-phenylphenyl)quinoline-4-carboxylic acid 2.858 4 5280360 (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid 2.858 4 44093 (2S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid 2.858 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 2.858 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 2.858 5 5381 ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyridine-3-carboxylate 2.858 1 3348 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-piperidyl]butyl]phenyl]-2-methyl-propanoic acid 2.858 1 5287779 tert-butyl (2S)-2,5-diamino-5-oxo-pentanoate 2.858 1 3739 3-[[6-(3-carboxy-2,4,6-triiodo-anilino)-6-oxo-hexanoyl]amino]-2,4,6-triiodo-benzoic acid 2.858 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 2.858 6 5280934 (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid 2.858 1 3042 2-diethylaminoethyl 1-cyclohexylcyclohexanecarboxylate 2.858 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 2.858 5 6037 (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 2.858 1 5288108 (2R)-3-(1H-indol-3-yl)-2-[[4-(4-phenyl-1-piperidyl)phenyl]sulfonylamino]propanoic acid 2.858 1 1521 2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid 2.858 4 3278 2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid 2.858 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 2.858 2 3342 2-(3-phenoxyphenyl)propanoic acid 2.858 1 5803 2-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]acetic acid 2.858 1 4097 diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]ammonium 2.858 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 2.858 2 107807 (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-ethoxycarbonylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid 2.858 6 174174 [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate 2.858 1 5288075 [(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] 2-(trimethylammonio)ethyl phosphate 2.858 2 2284 4-amino-3-(4-chlorophenyl)butanoic acid 2.858 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 2.858 1 1829 5-iodo-2-(oxaloamino)benzoic acid 2.858 1 59768 methyl 3-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]propanoate 2.858 1 5665 4-aminohex-5-enoic acid 2.858 1 87901 N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxo-tetrahydropyran-3-yl]acetamide 2.858 2 68873 spirenone 2.858 2 224004 [(2R,5S,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate 2.858 2 444390 (2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid 2.858 21 145742 (2S)-pyrrolidine-2-carboxylic acid 2.858 1 5596 spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-hydroxy-2,2-diphenyl-acetate 2.858 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 2.858 1 6436030 amycin 2.858 2 3893 dodecanoic acid 2.858 1 7699 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-(butylamino)benzoate 2.858 1 441350 (2S)-2-amino-3-(4-hydroxyphenyl)-2-methyl-propanoic acid 2.858 2 5281078 2-morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoate 2.858 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 2.858 1 104758 (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid 2.858 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 2.858 1 5488548 2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidyl]propanoyl]amino]acetic acid 2.858 1 5289469 (2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-sulfanylheptanoyl]amino]propanoyl]amino]propanoic acid 2.858 2 5281071 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][2]benzoxepin-2-yl]acetic acid 2.858 1 123648 2-nitro-5-sulfanyl-benzoic acid 2.858 1 6323374 (2R)-2-(hydroxycarbamoyl)-4-methyl-pentanoic acid # high scoring proteins 24.883 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 7.777 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 7.777 59 ALBU_HUMAN Serum albumin 7.393 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) 7.393 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) 7.393 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 7.393 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 5.036 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) 4.925 9 ACET_HUMAN nil 4.925 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] 4.925 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] 3.873 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 3.582 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 3.464 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 3.464 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 2.404 6 TBB1_HUMAN Tubulin beta-1 chain 2.404 2 TBA2_HUMAN nil 2.404 2 TBAK_HUMAN nil 2.404 6 TBB2_HUMAN nil 2.404 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 2.404 2 TBB4Q_HUMAN Putative tubulin beta-4q chain 2.404 2 TBB4_HUMAN Tubulin beta-4 chain (Tubulin 5 beta) 2.404 2 TBA8_HUMAN Tubulin alpha-8 chain (Alpha-tubulin 8) (Tubulin alpha chain-like 2) 2.404 2 TBA6_HUMAN nil 2.404 2 TBB3_HUMAN Tubulin beta-3 chain (Tubulin beta-III) (Tubulin beta-4 chain) 2.404 2 TBA1_HUMAN nil 2.404 2 TBA3_HUMAN nil 2.291 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 2.166 6 BCAT1_HUMAN Branched-chain-amino-acid aminotransferase, cytosolic (BCAT(c)) (EC 2.6.1.42) (Protein ECA39) 2.166 8 BCAT2_HUMAN Branched-chain-amino-acid aminotransferase, mitochondrial (BCAT(m)) (EC 2.6.1.42) (Placental protein 18) (PP18) 2.084 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 2.084 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 2.039 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) 1.939 6 MCR_HUMAN Mineralocorticoid receptor (MR) (Nuclear receptor subfamily 3 group C member 2) 1.939 6 RARG1_HUMAN nil 1.939 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) 1.939 1 ERR3_HUMAN Estrogen-related receptor gamma (Estrogen receptor-related protein 3) (ERR gamma-2) (Nuclear receptor subfamily 3 group B member 3) 1.939 1 HNF4G_HUMAN Hepatocyte nuclear factor 4-gamma (HNF-4-gamma) (Nuclear receptor subfamily 2 group A member 2) 1.939 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) 1.939 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 1.939 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) 1.939 8 RXRB_HUMAN Retinoic acid receptor RXR-beta (Retinoid X receptor beta) (Nuclear receptor subfamily 2 group B member 2) 1.939 7 RARB_HUMAN Retinoic acid receptor beta (RAR-beta) (Nuclear receptor subfamily 1 group B member 2) (RAR-epsilon) (HBV-activated protein) 1.939 7 RARA_HUMAN Retinoic acid receptor alpha (RAR-alpha) (Nuclear receptor subfamily 1 group B member 1) 1.939 1 THB2_HUMAN nil 1.939 9 VDR_HUMAN Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily 1 group I member 1) 1.939 7 PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (PPAR-alpha) (Nuclear receptor subfamily 1 group C member 1) 1.939 10 RARG2_HUMAN nil 1.939 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) 1.939 8 THB1_HUMAN nil 1.939 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) 1.939 6 PXR_HUMAN nil 1.939 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 1.939 6 PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group C member 3) 1.927 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 1.81 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)] 1.607 4 OTC_HUMAN Ornithine carbamoyltransferase, mitochondrial (EC 2.1.3.3) (Ornithine transcarbamylase) (OTCase) 1.247 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 1.247 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) 1.247 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 1.247 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 1.245 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 1.245 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) 0.988 2 DAX1_HUMAN nil 0.921 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] 0.81 1 GSTA5_HUMAN Glutathione S-transferase A5 (EC 2.5.1.18) (Glutathione S-transferase A5-5) (GST class-alpha member 5) 0.81 1 GSTT1_HUMAN Glutathione S-transferase theta-1 (EC 2.5.1.18) (GST class-theta-1) (Glutathione transferase T1-1) 0.81 1 GSTA4_HUMAN Glutathione S-transferase A4 (EC 2.5.1.18) (Glutathione S-transferase A4-4) (GST class-alpha member 4) 0.81 1 Q5TZY3_HUMAN nil 0.81 1 GSTM3_HUMAN Glutathione S-transferase Mu 3 (EC 2.5.1.18) (GSTM3-3) (hGSTM3-3) (GST class-mu 3) 0.81 1 GSTM5_HUMAN Glutathione S-transferase Mu 5 (EC 2.5.1.18) (GSTM5-5) (GST class-mu 5) 0.81 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) 0.81 3 PTGD2_HUMAN nil 0.81 8 GSTP1_HUMAN Glutathione S-transferase P (EC 2.5.1.18) (GST class-pi) (GSTP1-1) 0.81 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) 0.81 1 GSTM4_HUMAN Glutathione S-transferase Mu 4 (EC 2.5.1.18) (GSTM4-4) (GST class-mu 4) (GST-Mu2) 0.81 1 GSTA3_HUMAN Glutathione S-transferase A3 (EC 2.5.1.18) (Glutathione S-transferase A3-3) (GST class-alpha member 3) 0.81 2 MAAI_HUMAN Maleylacetoacetate isomerase (MAAI) (EC 5.2.1.2) (Glutathione S-transferase zeta 1) (EC 2.5.1.18) (GSTZ1-1) 0.81 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) 0.81 1 SYV_HUMAN nil 0.81 1 GSTT2_HUMAN Glutathione S-transferase theta-2 (EC 2.5.1.18) (GST class-theta-2) 0.81 4 GSTM2_HUMAN Glutathione S-transferase Mu 2 (EC 2.5.1.18) (GSTM2-2) (GST class-mu 2) 0.81 1 GSTO1_HUMAN Glutathione S-transferase omega-1 (GSTO-1) (EC 2.5.1.18) 0.745 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)] 0.724 5 PAI1_HUMAN Plasminogen activator inhibitor 1 (PAI-1) (PAI) (Endothelial plasminogen activator inhibitor) (Serpin E1) 0.724 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)] 0.724 2 A1AT_HUMAN Alpha-1-antitrypsin (Alpha-1 protease inhibitor) (Alpha-1-antiproteinase) (Serpin A1) [Cleaved into: Short peptide from AAT (SPAAT)] 0.724 1 SPB5_HUMAN Serpin B5 (Peptidase inhibitor 5) (PI-5) (Maspin) 0.724 2 HEP2_HUMAN Heparin cofactor 2 (Heparin cofactor II) (HC-II) (Protease inhibitor leuserpin-2) (HLS2) (Serpin D1) 0.724 17 CBG_HUMAN Corticosteroid-binding globulin (CBG) (Transcortin) (Serpin A6) 0.724 4 ANT3_HUMAN Antithrombin-III (ATIII) (Serpin C1) 0.724 2 THBG_HUMAN Thyroxine-binding globulin (T4-binding globulin) (Serpin A7) 0.598 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) 0.598 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] 0.598 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) 0.598 1 Q59HE2_HUMAN Ornithine aminotransferase variant (Fragment) 0.598 1 Q6IAV9_HUMAN nil 0.598 2 AT2L2_HUMAN Alanine--glyoxylate aminotransferase 2-like 2 (EC 2.6.1.-) 0.546 8 CCG1_HUMAN Voltage-dependent calcium channel gamma-1 subunit (Dihydropyridine-sensitive L-type, skeletal muscle calcium channel subunit gamma) 0.531 2 TOP1M_HUMAN DNA topoisomerase I, mitochondrial (TOP1mt) (EC 5.99.1.2) #### component 36: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.557 1 SUB277 B-O 0.557 1 SUB7 >= 1 B 0.557 1 SUB275 B-C 0.147 191 SUB500 N-C:C:N 0.122 200 SUB548 N-C:C-N 0.114 177 SUB486 N:C:C:N 0.047 429 SUB507 C-C:N:C 0.047 429 SUB473 C:N:C-C 0.045 335 SUB374 C(~H)(:N) 0.045 320 SUB492 C-N:C-[#1] 0.044 430 SUB483 C:N-C:C 0.044 357 SUB522 C:N-C-[#1] 0.044 459 SUB397 N(~C)(:C) 0.041 478 SUB359 C(~C)(:N) 0.037 461 SUB388 C(:C)(:N) 0.037 443 SUB404 N(:C)(:C) 0.031 441 SUB524 N:C:C-C 0.024 353 SUB448 C(-H)(=N) 0.019 567 SUB454 N(-C)(=C) 0.01 386 SUB358 C(~C)(:C)(:N) # positive weight on protein domain 0.888 3 PF00227 Proteasome subunit 0.123 2 PF01048 Phosphorylase superfamily 0.104 43 PF00069 Protein kinase domain 0.099 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.092 1 PF00186 Dihydrofolate reductase 0.078 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.065 5 PF00571 CBS domain 0.064 4 PF00962 Adenosine/AMP deaminase 0.054 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.052 3 PF00156 Phosphoribosyl transferase domain 0.044 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.043 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.043 9 PF00107 Zinc-binding dehydrogenase 0.04 28 PF00106 short chain dehydrogenase 0.04 3 PF01590 GAF domain 0.036 3 PF02737 3-hydroxyacyl-CoA dehydrogenase, NAD binding domain 0.036 3 PF00725 3-hydroxyacyl-CoA dehydrogenase, C-terminal domain 0.033 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.033 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.033 6 PF00858 Amiloride-sensitive sodium channel 0.033 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.028 1 PF05652 Scavenger mRNA decapping enzyme (DcpS), N-terminal 0.027 18 PF00017 SH2 domain 0.026 16 PF00171 Aldehyde dehydrogenase family 0.025 11 PF00018 SH3 domain 0.024 4 PF01467 Cytidylyltransferase 0.024 7 PF00056 lactate/malate dehydrogenase, NAD binding domain 0.024 7 PF02866 lactate/malate dehydrogenase, alpha/beta C-terminal domain 0.02 5 PF00501 AMP-binding enzyme 0.019 2 PF01122 Eukaryotic cobalamin-binding protein 0.019 2 PF08919 F-actin binding 0.018 2 PF00044 Glyceraldehyde 3-phosphate dehydrogenase, NAD binding domain 0.018 2 PF02800 Glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain 0.017 1 PF02036 SCP-2 sterol transfer family 0.017 1 PF03104 DNA polymerase family B, exonuclease domain 0.017 1 PF01652 Eukaryotic initiation factor 4E 0.017 2 PF01126 Heme oxygenase 0.017 1 PF12473 Kinesin protein 0.017 1 PF08676 MutL C terminal dimerisation domain 0.017 1 PF12423 Kinesin protein 1B 0.017 1 PF01119 DNA mismatch repair protein, C-terminal domain 0.017 1 PF00970 Oxidoreductase FAD-binding domain 0.017 1 PF00136 DNA polymerase family B 0.017 1 PF01575 MaoC like domain 0.017 1 PF08996 DNA Polymerase alpha zinc finger 0.017 1 PF10397 Adenylosuccinate lyase C-terminus 0.017 1 PF00498 FHA domain 0.016 1 PF00821 Phosphoenolpyruvate carboxykinase 0.015 3 PF00225 Kinesin motor domain 0.015 1 PF02223 Thymidylate kinase 0.015 2 PF01230 HIT domain 0.014 1 PF00931 NB-ARC domain 0.014 1 PF01808 AICARFT/IMPCHase bienzyme 0.014 1 PF07966 A1 Propeptide 0.014 1 PF00400 WD domain, G-beta repeat 0.014 1 PF05221 S-adenosyl-L-homocysteine hydrolase 0.014 1 PF00670 S-adenosyl-L-homocysteine hydrolase, NAD binding domain 0.013 2 PF02812 Glu/Leu/Phe/Val dehydrogenase, dimerisation domain 0.013 2 PF05222 Alanine dehydrogenase/PNT, N-terminal domain 0.013 1 PF02233 NAD(P), transhydrogenase beta subunit 0.013 4 PF00690 Cation transporter/ATPase, N-terminus 0.013 5 PF00071 Ras family 0.013 2 PF00208 Glutamate/Leucine/Phenylalanine/Valine dehydrogenase 0.013 2 PF01262 Alanine dehydrogenase/PNT, C-terminal domain 0.013 4 PF00180 Isocitrate/isopropylmalate dehydrogenase 0.013 4 PF00689 Cation transporting ATPase, C-terminus 0.012 2 PF02525 Flavodoxin-like fold 0.012 3 PF01064 Activin types I and II receptor domain 0.012 5 PF07992 Pyridine nucleotide-disulphide oxidoreductase 0.012 3 PF08515 Transforming growth factor beta type I GS-motif 0.011 1 PF02867 Ribonucleotide reductase, barrel domain 0.011 1 PF03477 ATP cone domain 0.011 3 PF00361 NADH-Ubiquinone/plastoquinone (complex I), , various chains 0.011 1 PF00958 GMP synthase C terminal domain 0.011 3 PF00378 Enoyl-CoA hydratase/isomerase family 0.011 1 PF03308 ArgK protein 0.011 1 PF00317 Ribonucleotide reductase, all-alpha domain 0.011 3 PF00390 Malic enzyme, N-terminal domain 0.011 1 PF01642 Methylmalonyl-CoA mutase 0.011 6 PF00702 haloacid dehalogenase-like hydrolase 0.011 3 PF00676 Dehydrogenase E1 component 0.011 3 PF03949 Malic enzyme, NAD binding domain 0.011 1 PF01923 Cobalamin adenosyltransferase 0.01 1 PF03770 Inositol polyphosphate kinase 0.009 2 PF00645 Poly(ADP-ribose), polymerase and DNA-Ligase Zn-finger region 0.009 4 PF00070 Pyridine nucleotide-disulphide oxidoreductase 0.009 1 PF03073 TspO/MBR family 0.009 6 PF00248 Aldo/keto reductase family 0.009 3 PF00310 Glutamine amidotransferases class-II 0.008 1 PF09027 GTPase binding 0.008 5 PF00122 E1-E2 ATPase 0.008 1 PF00536 SAM domain (Sterile alpha motif), 0.008 2 PF00025 ADP-ribosylation factor family 0.008 2 PF01068 ATP dependent DNA ligase domain 0.008 2 PF00334 Nucleoside diphosphate kinase 0.008 2 PF04679 ATP dependent DNA ligase C terminal region 0.008 1 PF02267 ADP-ribosyl cyclase 0.008 1 PF01404 Ephrin receptor ligand binding domain 0.008 2 PF03024 Folate receptor family 0.008 1 PF11555 EGFR receptor inhibitor Mig-6 # high scoring drugs 74.134 3 93860 [(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid 2.07 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 2.07 1 13195 5-methyl-1H-imidazole 2.07 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 2.07 4 6274 (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid 2.07 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 2.07 3 2435 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine 2.07 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 2.07 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 2.07 1 447450 3-[[4-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]cyclohexyl]carbamoyl]pyrazine-2-carboxylic acid 2.07 1 16129616 calcin 2.07 1 16130199 uvirtide 2.07 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 2.07 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 2.07 1 448965 9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-amine 2.07 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 2.07 2 126941 (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid 2.07 1 165138 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one 2.07 5 30751 [(2R,3S,4S,5R)-5-(6-amino-2-fluoro-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 2.07 1 16133850 IPARATIDE 2.07 1 449123 adin 2.07 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 2.07 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 2.07 1 5164 4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidin-2-amine 2.07 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 2.07 1 445940 1-[(2-amino-7H-purin-6-yl)oxy]-3-methyl-butan-2-one 2.07 2 764 2-amino-3,7-dihydropurin-6-one 2.07 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 2.07 1 16132441 irudin 2.07 3 4679 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole 2.07 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 2.07 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 2.07 3 4740 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione 2.07 2 119182 (2R,3R,4S,5R)-5-(6-amino-2-chloro-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol 2.07 1 91557 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid 2.07 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 2.07 1 439176 (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol 2.07 6 34756 [(3S)-3-amino-4-hydroxy-4-oxo-butyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-methyl-sulfonium 2.07 1 2756 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine 2.07 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 2.07 1 456214 (2R)-2-[[6-(3-chloroanilino)-9-isopropyl-purin-2-yl]amino]-3-methyl-butan-1-ol 2.07 4 4592 2-[[6-(benzylamino)-9-methyl-purin-2-yl]amino]ethanol 2.07 1 657038 3-(4-chlorophenyl)quinoxaline-5-carboxamide 2.07 1 5288527 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide 2.07 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 2.07 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 2.07 1 5459373 1-[3-[6-(cyclopropylmethylamino)imidazo[2,1-f]pyridazin-3-yl]phenyl]ethanone 2.07 1 5287610 (1S,2S,5R)-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol 2.07 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 2.07 1 4564 6-(cyclohexylmethoxy)-7H-purin-2-amine 2.07 1 65110 [(2R,3S,4R,5R)-5-(5-amino-4-carbamoyl-imidazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 2.07 1 5288238 3-(4-fluorophenyl)-1-hydroxy-2-(4-pyridyl)pyrrolo[3,2-b]pyridine 2.07 2 20279 (2R,3S,5R)-5-(6-amino-2-chloro-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol 2.07 2 159296 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 2.07 5 6037 (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 2.07 4 5289419 (3Z)-3-(1H-imidazol-5-ylmethylene)-5-methoxy-indolin-2-one 2.07 3 4594 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole 2.07 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 2.07 0 4595 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one 2.07 3 2519 1,3,7-trimethylpurine-2,6-dione 2.07 1 5735 [6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 2.07 1 445966 (5R)-5-[(2-amino-7H-purin-6-yl)oxymethyl]pyrrolidin-2-one 2.07 0 10214 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl sulfo hydrogen phosphate 2.07 1 445967 4-(cyclohexylmethoxy)-1H-imidazo[4,5-c]pyridin-6-amine 2.07 3 60961 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 2.07 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 2.07 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 2.07 1 168120 [(2R,3S,4R,5R)-5-(6-amino-8-bromo-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 2.07 3 440317 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] dihydroxyphosphinothioyl hydrogen phosphate 2.07 2 5910 (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]tetrahydrofuran-2-one 2.07 1 447652 N-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]acetamide 2.07 1 3478 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide 2.07 1 36339 ethyl 3-(1-phenylethyl)imidazole-4-carboxylate 2.07 4 448991 2-chloro-4-[[2-[[(1R)-1-(hydroxymethyl)-2-methyl-propyl]amino]-9-isopropyl-purin-6-yl]amino]benzoic acid 2.07 23 6022 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 2.07 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 2.07 1 446609 (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol 2.07 1 16129617 racosactide 2.07 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 2.07 1 3543 N2-(4-aminocyclohexyl)-N6-benzyl-9-cyclopentyl-purine-2,6-diamine 2.07 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 2.07 4 439155 (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid 2.07 1 447873 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 2.07 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 2.07 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 2.07 9 4192 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine 2.07 2 5287975 [(2R,3S,4R,5R)-3,4-dihydroxy-5-(7H-purin-9-ium-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 2.07 3 190 7H-purin-6-amine 2.07 0 2099 5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one 2.07 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 2.07 1 3373 ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate 2.07 1 447199 (2S,3R,4S,5R)-2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 2.07 3 9433 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine 2.07 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 2.07 3 6804 [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 2.07 3 2723601 2-amino-3,7-dihydropurine-6-thione 2.07 1 40926 (8R)-3-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol 2.07 17 6083 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 2.07 31 5957 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 2.07 3 1676 3-propyl-7H-purine-2,6-dione # high scoring proteins 19.468 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) 19.468 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) 19.468 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) 3.489 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 3.299 5 MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (EC 2.4.2.28) (5'-methylthioadenosine phosphorylase) (MTA phosphorylase) (MTAPase) 3.299 12 PNPH_HUMAN Purine nucleoside phosphorylase (PNP) (EC 2.4.2.1) (Inosine phosphorylase) 2.978 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 2.978 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 2.41 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 2.213 2 KIF1A_HUMAN Kinesin-like protein KIF1A (Axonal transporter of synaptic vesicles) (Microtubule-based motor KIF1A) (Unc-104- and KIF1A-related protein) (hUnc-104) 2.027 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 1.906 2 DPOLA_HUMAN DNA polymerase alpha catalytic subunit (EC 2.7.7.7) (DNA polymerase alpha catalytic subunit p180) 1.869 3 GMPR1_HUMAN GMP reductase 1 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 1) (Guanosine monophosphate reductase 1) 1.869 2 GMPR2_HUMAN GMP reductase 2 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 2) (Guanosine monophosphate reductase 2) 1.83 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)] 1.83 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)] 1.688 1 PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17) (EC 3.1.4.35) 1.688 2 PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) (Cyclic GMP-stimulated phosphodiesterase) (CGS-PDE) (cGSPDE) 1.688 10 PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE) 1.579 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) 1.534 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)] 1.521 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) 1.521 2 ACADM_HUMAN Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (MCAD) (EC 1.3.99.3) 1.521 2 IVD_HUMAN Isovaleryl-CoA dehydrogenase, mitochondrial (IVD) (EC 1.3.99.10) 1.521 2 GCDH_HUMAN Glutaryl-CoA dehydrogenase, mitochondrial (GCD) (EC 1.3.99.7) 1.521 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) 1.521 1 ACADS_HUMAN Short-chain specific acyl-CoA dehydrogenase, mitochondrial (SCAD) (EC 1.3.99.2) (Butyryl-CoA dehydrogenase) 1.324 4 PUR1_HUMAN Amidophosphoribosyltransferase (ATase) (EC 2.4.2.14) (Glutamine phosphoribosylpyrophosphate amidotransferase) (GPAT) 1.259 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 1.228 4 RIR1_HUMAN Ribonucleoside-diphosphate reductase large subunit (EC 1.17.4.1) (Ribonucleoside-diphosphate reductase subunit M1) (Ribonucleotide reductase large subunit) 1.212 2 AMPD2_HUMAN AMP deaminase 2 (EC 3.5.4.6) (AMP deaminase isoform L) 1.212 3 AMPD1_HUMAN AMP deaminase 1 (EC 3.5.4.6) (Myoadenylate deaminase) (AMP deaminase isoform M) 1.212 4 ADA_HUMAN Adenosine deaminase (EC 3.5.4.4) (Adenosine aminohydrolase) 1.212 2 AMPD3_HUMAN AMP deaminase 3 (EC 3.5.4.6) (AMP deaminase isoform E) (Erythrocyte AMP deaminase) 1.204 3 NNTM_HUMAN NAD(P) transhydrogenase, mitochondrial (EC 1.6.1.2) (Nicotinamide nucleotide transhydrogenase) (Pyridine nucleotide transhydrogenase) 1.176 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) 1.133 3 QOR_HUMAN Quinone oxidoreductase (EC 1.6.5.5) (NADPH:quinone reductase) (Zeta-crystallin) 1.133 1 ADH4_HUMAN Alcohol dehydrogenase 4 (EC 1.1.1.1) (Alcohol dehydrogenase class II pi chain) 1.133 3 DHSO_HUMAN Sorbitol dehydrogenase (EC 1.1.1.14) (L-iditol 2-dehydrogenase) 1.133 7 ADH1B_HUMAN Alcohol dehydrogenase 1B (EC 1.1.1.1) (Alcohol dehydrogenase subunit beta) 1.133 5 ADH1A_HUMAN Alcohol dehydrogenase 1A (EC 1.1.1.1) (Alcohol dehydrogenase subunit alpha) 1.133 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) 1.133 4 ADH1G_HUMAN Alcohol dehydrogenase 1C (EC 1.1.1.1) (Alcohol dehydrogenase subunit gamma) 1.133 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.-) 1.123 3 HPRT_HUMAN Hypoxanthine-guanine phosphoribosyltransferase (HGPRTase) (HGPRT) (EC 2.4.2.8) 1.123 2 APT_HUMAN Adenine phosphoribosyltransferase (APRT) (EC 2.4.2.7) 1.119 6 CBS_HUMAN Cystathionine beta-synthase (EC 4.2.1.22) (Serine sulfhydrase) (Beta-thionase) 1.104 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) 1.104 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) 1.097 1 CLCKA_HUMAN Chloride channel protein ClC-Ka (Chloride channel Ka) (ClC-K1) 1.097 1 CLCN2_HUMAN Chloride channel protein 2 (ClC-2) 1.05 3 APAF_HUMAN Apoptotic protease-activating factor 1 (APAF-1) 1.042 4 DCPS_HUMAN Scavenger mRNA-decapping enzyme DcpS (EC 3.-.-.-) (DCS-1) (Hint-related 7meGMP-directed hydrolase) (Histidine triad protein member 5) (HINT-5) 1.034 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) 1.034 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 1.03 3 SAHH_HUMAN Adenosylhomocysteinase (AdoHcyase) (EC 3.3.1.1) (S-adenosyl-L-homocysteine hydrolase) 0.931 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) 0.931 2 G3P_HUMAN Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) (EC 1.2.1.12) 0.851 1 AMHR2_HUMAN Anti-Muellerian hormone type-2 receptor (EC 2.7.11.30) (Anti-Muellerian hormone type II receptor) (AMH type II receptor) (MIS type II receptor) (MISRII) (MRII) 0.851 1 ACVL1_HUMAN Serine/threonine-protein kinase receptor R3 (SKR3) (EC 2.7.11.30) (Activin receptor-like kinase 1) (ALK-1) (TGF-B superfamily receptor type I) (TSR-I) 0.817 17 PDE4B_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4B (EC 3.1.4.17) (DPDE4) (PDE32) 0.817 4 PDE4D_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4D (EC 3.1.4.17) (DPDE3) (PDE43) 0.817 1 PDE9A_HUMAN High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (EC 3.1.4.35) 0.817 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) 0.817 7 PDE3A_HUMAN cGMP-inhibited 3',5'-cyclic phosphodiesterase A (EC 3.1.4.17) (Cyclic GMP-inhibited phosphodiesterase A) (CGI-PDE A) 0.817 10 PDE4A_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4A (EC 3.1.4.17) (DPDE2) (PDE46) 0.817 2 PDE7A_HUMAN High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A (EC 3.1.4.17) (HCP1) (TM22) 0.817 1 PDE1B_HUMAN Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (Cam-PDE 1B) (EC 3.1.4.17) (63 kDa Cam-PDE) 0.817 1 PDE4C_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4C (EC 3.1.4.17) (DPDE1) (PDE21) 0.817 2 PDE7B_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 7B (EC 3.1.4.17) 0.789 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 0.789 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 0.789 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) 0.776 2 PUR8_HUMAN Adenylosuccinate lyase (ASL) (EC 4.3.2.2) (Adenylosuccinase) (ASase) 0.698 2 DHE4_HUMAN Glutamate dehydrogenase 2, mitochondrial (GDH 2) (EC 1.4.1.3) 0.698 3 DHE3_HUMAN Glutamate dehydrogenase 1, mitochondrial (GDH 1) (EC 1.4.1.3) 0.694 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)] 0.665 1 MDHC_HUMAN Malate dehydrogenase, cytoplasmic (EC 1.1.1.37) (Cytosolic malate dehydrogenase) 0.665 1 MDHM_HUMAN Malate dehydrogenase, mitochondrial (EC 1.1.1.37) 0.665 1 LDH6A_HUMAN L-lactate dehydrogenase A-like 6A (EC 1.1.1.27) 0.665 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) 0.665 1 LDH6B_HUMAN L-lactate dehydrogenase A-like 6B (EC 1.1.1.27) 0.665 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) 0.665 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) 0.646 1 DNL3_HUMAN nil 0.628 1 ARBK1_HUMAN Beta-adrenergic receptor kinase 1 (Beta-ARK-1) (EC 2.7.11.15) (G-protein coupled receptor kinase 2) 0.628 1 ARBK2_HUMAN Beta-adrenergic receptor kinase 2 (Beta-ARK-2) (EC 2.7.11.15) (G-protein-coupled receptor kinase 3) 0.616 2 IF4E_HUMAN Eukaryotic translation initiation factor 4E (eIF-4E) (eIF4E) (mRNA cap-binding protein) (eIF-4F 25 kDa subunit) 0.615 2 NCB5R_HUMAN nil 0.604 6 PPCKC_HUMAN nil 0.597 1 CDK6_HUMAN Cell division protein kinase 6 (EC 2.7.11.22) (Serine/threonine-protein kinase PLSTIRE) 0.597 1 AL2S7_HUMAN nil 0.597 1 KC1G2_HUMAN Casein kinase I isoform gamma-2 (CKI-gamma 2) (EC 2.7.11.1) 0.597 2 CDK7_HUMAN Cell division protein kinase 7 (EC 2.7.11.22) (EC 2.7.11.23) (CDK-activating kinase) (CAK) (CAK1) (TFIIH basal transcription factor complex kinase subunit) (39 kDa protein kinase) (p39 Mo15) (STK1) 0.597 2 CDK4_HUMAN Cell division protein kinase 4 (EC 2.7.11.22) (Cyclin-dependent kinase 4) (PSK-J3) 0.597 1 CSKP_HUMAN Peripheral plasma membrane protein CASK (hCASK) (EC 2.7.11.1) (Calcium/calmodulin-dependent serine protein kinase) (Protein lin-2 homolog) 0.597 6 CDK5_HUMAN Cell division protein kinase 5 (EC 2.7.11.22) (Cyclin-dependent kinase 5) (Tau protein kinase II catalytic subunit) (TPKII catalytic subunit) (Serine/threonine-protein kinase PSSALRE) 0.597 15 MK14_HUMAN Mitogen-activated protein kinase 14 (MAP kinase 14) (MAPK 14) (EC 2.7.11.24) (Mitogen-activated protein kinase p38 alpha) (MAP kinase p38 alpha) (Cytokine suppressive anti-inflammatory drug-binding protein) (CSAID-binding protein) (CSBP) (MAX-interacting protein 2) (MAP kinase MXI2) (SAPK2A) 0.597 2 CSK21_HUMAN Casein kinase II subunit alpha (CK II alpha) (EC 2.7.11.1) 0.597 5 PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (hPDK1) (EC 2.7.11.1) #### component 37: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.495 1307 SUB256 >= 1 aromatic ring 0.484 1297 SUB356 C(~C)(:C) 0.469 1253 SUB385 C(:C)(:C) 0.417 1193 SUB604 C-C:C:C-C 0.252 1095 SUB357 C(~C)(:C)(:C) 0.218 1238 SUB665 C-C=C-C=C 0.092 1205 SUB553 C:C-C:C 0.07 1247 SUB565 C=C-C=C 0.027 940 SUB608 N-C-C-C:C # positive weight on protein domain 0.596 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.286 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.198 9 PF00209 Sodium:neurotransmitter symporter family 0.172 4 PF03098 Animal haem peroxidase 0.159 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.159 1 PF08070 DTHCT (NUC029), region 0.159 1 PF00204 DNA gyrase B 0.135 8 PF06512 Sodium ion transport-associated 0.116 4 PF00194 Eukaryotic-type carbonic anhydrase 0.113 1 PF03073 TspO/MBR family 0.103 29 PF00520 Ion transport protein 0.072 2 PF00989 PAS fold 0.064 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.064 3 PF00102 Protein-tyrosine phosphatase 0.059 1 PF09396 Thrombin light chain 0.058 1 PF00186 Dihydrofolate reductase 0.058 3 PF00027 Cyclic nucleotide-binding domain 0.057 13 PF00005 ABC transporter 0.041 43 PF00069 Protein kinase domain 0.041 3 PF01593 Flavin containing amine oxidoreductase 0.041 10 PF00664 ABC transporter transmembrane region 0.038 1 PF00576 HIUase/Transthyretin family 0.025 7 PF01007 Inward rectifier potassium channel 0.024 3 PF08403 Amino acid permease N-terminal 0.018 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.017 18 PF00017 SH2 domain 0.014 1 PF05649 Peptidase family M13 0.014 1 PF01431 Peptidase family M13 0.012 2 PF07884 Vitamin K epoxide reductase family 0.011 11 PF00018 SH3 domain 0.005 2 PF01061 ABC-2 type transporter 0.004 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.004 1 PF08983 Domain of unknown function (DUF1856), 0.003 1 PF12497 Estrogen receptor beta 0.003 3 PF01401 Angiotensin-converting enzyme 0.001 1 PF09040 Gastric H+/K+-ATPase, N terminal domain # high scoring drugs 1.85 1 446609 (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol 1.85 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 1.85 3 11840960 (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]hexanoic acid 1.85 6 1054 4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol 1.85 2 1053 [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridyl]methyl dihydrogen phosphate 1.85 77 1051 (4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl dihydrogen phosphate 1.85 2 1050 3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carbaldehyde 1.85 1 446800 (3S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]-3-methyl-pentanoic acid 1.85 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 1.85 1 1521 2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid 1.85 1 444499 7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 1.85 1 1021 3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid 1.85 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 1.85 1 1667 5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methyl-indole-4,7-dione 1.85 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 1.85 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 1.85 1 657081 2,3,5,6-tetrafluoro-4-methoxy-benzamide 1.85 1 11963948 DOHEME 1.85 1 23897 3-ethyl-2-methyl-5-(morpholinomethyl)-1,5,6,7-tetrahydroindol-4-one 1.85 2 6323490 ABUTIN 1.85 1 444766 2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid 1.85 1 444765 2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid 1.85 1 60464 5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid 1.85 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 1.796 2 446541 (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid 1.796 2 5281078 2-morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoate 1.796 2 5381226 ampicin 1.796 11 14985 (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol 1.755 4 5566 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine 1.755 1 123631 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine 1.755 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 1.755 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 1.755 1 4290 N-[(2-fluorophenyl)methyl]-4-sulfamoyl-benzamide 1.755 4 60843 (2R)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid 1.755 1 448288 (2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(p-tolyl)butanehydrazide 1.755 1 9651 anthamine 1.755 1 444695 (4S)-5-amino-4-[[6-[difluoro(phosphono)methyl]naphthalene-2-carbonyl]amino]-5-oxo-pentanoic acid 1.755 2 30819 (2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid 1.755 1 60846 (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid 1.755 2 3759 N'-benzyl-5-methyl-isoxazole-3-carbohydrazide 1.755 2 656932 [(1R)-2-[3-[methyl-[1-(naphthalene-2-carbonyl)-4-piperidyl]carbamoyl]-2-naphthyl]-1-(1-naphthyl)-2-oxo-ethyl]phosphonic acid 1.755 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 1.755 1 2484 1-(4-tert-butylphenyl)-N-methyl-N-(1-naphthylmethyl)methanamine 1.755 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 1.755 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 1.755 2 3821 2-(2-chlorophenyl)-2-(methylamino)cyclohexanone 1.755 1 7099 acridine-3,6-diamine 1.755 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 1.755 1 16133850 IPARATIDE 1.755 2 2179 N-[4-(acridin-9-ylamino)-3-methoxy-phenyl]methanesulfonamide 1.755 1 444763 6-(oxaloamino)-1H-indole-5-carboxylic acid 1.755 1 5288238 3-(4-fluorophenyl)-1-hydroxy-2-(4-pyridyl)pyrrolo[3,2-b]pyridine 1.755 1 1615 1-(1,3-benzodioxol-5-yl)-N-methyl-propan-2-amine 1.755 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 1.755 1 447815 5-methyl-6-[(3,4,5-trimethoxy-N-methyl-anilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 1.755 1 2581 2-(6-chloro-9H-carbazol-2-yl)propanoic acid 1.755 1 5280452 (3E)-3-[hydroxy-(2-pyridylamino)methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 1.755 2 2764 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 1.755 1 124087 loratadine 1.755 1 2218 N',N'-diethyl-N-indan-2-yl-N-phenyl-propane-1,3-diamine 1.755 3 2761 1-benzhydryl-4-cinnamyl-piperazine 1.755 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 1.755 2 3476 4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide 1.755 1 3168 3-[1-[4-(4-fluorophenyl)-4-oxo-butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one 1.755 1 444732 (2E,4E,6R)-7-(4-dimethylaminophenyl)-4,6-dimethyl-7-oxo-hepta-2,4-dienehydroxamic acid 1.755 3 2242 3-amino-4-[(1-benzyl-2-methoxy-2-oxo-ethyl)amino]-4-oxo-butanoic acid 1.755 1 1400 1-tert-butyl-3-(p-tolyl)pyrazolo[3,4-d]pyrimidin-4-amine 1.755 1 447229 N6-methyl-N6-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine 1.755 1 657108 5-chloro-N-[2-[cyclopentyl(2-hydroxyethyl)amino]-2-oxo-ethyl]-1H-indole-2-carboxamide 1.755 2 5362124 2-[(3S)-3-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid 1.755 1 60817 2-amino-7-(3-pyridylmethyl)-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 1.755 1 3478 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide 1.755 2 5362391 5-[(E)-[3-pyridyl-[3-(trifluoromethyl)phenyl]methylene]amino]oxypentanoic acid 1.755 1 160024 (2S,4S)-6-fluoro-2',5'-dioxo-spiro[chromane-4,4'-imidazolidine]-2-carboxamide 1.755 2 16129715 Unknown 1.755 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 1.755 1 16132441 irudin 1.755 1 5245 [1-hydroxy-1-phosphono-2-(3-pyridyl)ethyl]phosphonic acid 1.755 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 1.755 1 3543 N2-(4-aminocyclohexyl)-N6-benzyl-9-cyclopentyl-purine-2,6-diamine 1.755 1 446239 N-[(2,5-difluorophenyl)methyl]-4-sulfamoyl-benzamide 1.755 1 2554 benzo[b][1]benzazepine-11-carboxamide 1.755 1 447873 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 1.755 1 5359271 ylmorphine 1.755 1 5326713 methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-dimethylaminophenyl)phenyl]methyl]amino]phenyl]prop-2-enoate 1.755 1 5287459 3-carbamoyl-5-(4-phenylphenyl)benzoic acid 1.755 1 115355 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione 1.755 3 4747 10-[3-(4-hydroxy-1-piperidyl)propyl]phenothiazine-2-carbonitrile 1.755 5 8223 otamin 1.755 1 5359272 orphanol 1.755 1 441350 (2S)-2-amino-3-(4-hydroxyphenyl)-2-methyl-propanoic acid 1.755 1 4369171 2-(3-methoxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 1.755 1 444764 2-(oxaloamino)benzoic acid 1.755 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 1.755 1 4369172 2-(3-hydroxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 1.755 1 4235 4-chloro-N-(2-morpholinoethyl)benzamide 1.755 1 1543 6-fluoro-3-methyl-2-(4-phenylphenyl)quinoline-4-carboxylic acid 1.755 1 657095 3-(4-amino-1-tert-butyl-pyrazolo[3,4-d]pyrimidin-3-yl)phenol 1.755 1 8226 hylergonovine 1.755 1 446753 6-[(Z)-2-(2,5-dimethoxyphenyl)vinyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine # high scoring proteins 19.02 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 13.251 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 4.15 19 BZRP_HUMAN nil 3.82 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) 3.82 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) 3.144 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 3.144 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) 3.144 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) 3.144 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 2.666 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 2.506 31 ADA2A_HUMAN Alpha-2A adrenergic receptor (Alpha-2A adrenoreceptor) (Alpha-2A adrenoceptor) (Alpha-2AAR) (Alpha-2 adrenergic receptor subtype C10) 2.506 4 P2Y12_HUMAN P2Y purinoceptor 12 (P2Y12) (P2Y12 platelet ADP receptor) (P2Y(ADP)) (ADP-glucose receptor) (ADPG-R) (P2Y(AC)) (P2Y(cyc)) (P2T(AC)) (SP1999) 2.506 18 OPRD_HUMAN Delta-type opioid receptor (D-OR-1) (DOR-1) 2.506 1 NTR2_HUMAN Neurotensin receptor type 2 (NT-R-2) (NTR2) (Levocabastine-sensitive neurotensin receptor) 2.506 52 ADA1A_HUMAN Alpha-1A adrenergic receptor (Alpha-1A adrenoreceptor) (Alpha-1A adrenoceptor) (Alpha-1C adrenergic receptor) (Alpha-adrenergic receptor 1c) 2.506 1 OXYR_HUMAN Oxytocin receptor (OT-R) 2.506 28 DRD1_HUMAN D(1A) dopamine receptor (Dopamine D1 receptor) 2.506 1 HRH4_HUMAN Histamine H4 receptor (HH4R) (H4R) (G-protein coupled receptor 105) (GPRv53) (SP9144) (AXOR35) (Pfi-013) 2.506 3 CNR1_HUMAN Cannabinoid receptor 1 (CB1) (CB-R) (CANN6) 2.506 17 ADA1D_HUMAN Alpha-1D adrenergic receptor (Alpha-1D adrenoreceptor) (Alpha-1D adrenoceptor) (Alpha-1A adrenergic receptor) (Alpha-adrenergic receptor 1a) 2.506 63 HRH1_HUMAN Histamine H1 receptor (HH1R) (H1R) 2.506 3 V2R_HUMAN Vasopressin V2 receptor (V2R) (AVPR V2) (Renal-type arginine vasopressin receptor) (Antidiuretic hormone receptor) 2.506 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) 2.506 9 DRD3_HUMAN D(3) dopamine receptor (Dopamine D3 receptor) 2.506 5 AA1R_HUMAN Adenosine receptor A1 2.506 33 ADRB2_HUMAN Beta-2 adrenergic receptor (Beta-2 adrenoreceptor) (Beta-2 adrenoceptor) 2.506 1 BKRB2_HUMAN B2 bradykinin receptor (BK-2 receptor) (B2R) 2.506 6 GNRHR_HUMAN Gonadotropin-releasing hormone receptor (GnRH receptor) (GnRH-R) 2.506 1 GASR_HUMAN Gastrin/cholecystokinin type B receptor (CCK-B receptor) (CCK-BR) (Cholecystokinin-2 receptor) (CCK2-R) 2.506 1 FSHR_HUMAN Follicle-stimulating hormone receptor (FSH-R) (Follitropin receptor) 2.506 1 P2RY2_HUMAN P2Y purinoceptor 2 (P2Y2) (P2U purinoceptor 1) (P2U1) (ATP receptor) (Purinergic receptor) 2.506 2 PE2R3_HUMAN Prostaglandin E2 receptor EP3 subtype (PGE2 receptor EP3 subtype) (PGE receptor EP3 subtype) (Prostanoid EP3 receptor) (PGE2-R) 2.506 1 ACTHR_HUMAN Adrenocorticotropic hormone receptor (ACTH receptor) (ACTH-R) (Adrenocorticotropin receptor) (Melanocortin receptor 2) (MC2-R) 2.506 3 NK1R_HUMAN Substance-P receptor (SPR) (NK-1 receptor) (NK-1R) (Tachykinin receptor 1) 2.506 11 ADA2B_HUMAN Alpha-2B adrenergic receptor (Alpha-2B adrenoreceptor) (Alpha-2B adrenoceptor) (Alpha-2BAR) (Alpha-2 adrenergic receptor subtype C2) 2.506 1 EDNRB_HUMAN Endothelin B receptor (ET-BR) (ET-B) (Endothelin receptor non-selective type) 2.506 12 ACM4_HUMAN Muscarinic acetylcholine receptor M4 2.506 2 AA2BR_HUMAN Adenosine receptor A2b 2.506 6 CLTR1_HUMAN Cysteinyl leukotriene receptor 1 (CysLTR1) (Cysteinyl leukotriene D4 receptor) (LTD4 receptor) (G-protein coupled receptor HG55) (HMTMF81) 2.506 51 DRD2_HUMAN D(2) dopamine receptor (Dopamine D2 receptor) 2.506 1 CCKAR_HUMAN Cholecystokinin receptor type A (CCK-A receptor) (CCK-AR) (Cholecystokinin-1 receptor) (CCK1-R) 2.506 1 SUCR1_HUMAN Succinate receptor 1 (G-protein coupled receptor 91) (P2Y purinoceptor 1-like) 2.506 1 SSR5_HUMAN Somatostatin receptor type 5 (SS-5-R) (SS5-R) (SS5R) 2.506 3 V1BR_HUMAN Vasopressin V1b receptor (V1bR) (Vasopressin V3 receptor) (AVPR V3) (AVPR V1b) (Antidiuretic hormone receptor 1b) 2.506 1 TAAR1_HUMAN Trace amine-associated receptor 1 (Trace amine receptor 1) (TaR-1) 2.506 1 HRH3_HUMAN Histamine H3 receptor (HH3R) (H3R) (G-protein coupled receptor 97) 2.506 1 FPR1_HUMAN fMet-Leu-Phe receptor (fMLP receptor) (N-formyl peptide receptor) (FPR) (N-formylpeptide chemoattractant receptor) 2.506 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) 2.506 3 PE2R2_HUMAN Prostaglandin E2 receptor EP2 subtype (PGE2 receptor EP2 subtype) (PGE receptor EP2 subtype) (Prostanoid EP2 receptor) 2.506 9 DRD4_HUMAN D(4) dopamine receptor (Dopamine D4 receptor) (D(2C) dopamine receptor) 2.506 4 ADRB3_HUMAN Beta-3 adrenergic receptor (Beta-3 adrenoreceptor) (Beta-3 adrenoceptor) 2.506 3 GNRR2_HUMAN Putative gonadotropin-releasing hormone II receptor (GnRH II receptor) (GnRH-II-R) (Type II GnRH receptor) 2.506 1 OPRX_HUMAN Nociceptin receptor (Orphanin FQ receptor) (Kappa-type 3 opioid receptor) (KOR-3) 2.506 22 ACM3_HUMAN Muscarinic acetylcholine receptor M3 2.506 4 PI2R_HUMAN Prostacyclin receptor (Prostanoid IP receptor) (Prostaglandin I2 receptor) (PGI2 receptor) (PGI receptor) 2.506 1 OPSD_HUMAN Rhodopsin (Opsin-2) 2.506 30 ACM2_HUMAN Muscarinic acetylcholine receptor M2 2.506 3 PF2R_HUMAN Prostaglandin F2-alpha receptor (PGF2-alpha receptor) (PGF receptor) (Prostanoid FP receptor) 2.506 2 AA2AR_HUMAN Adenosine receptor A2a 2.506 1 EDNRA_HUMAN Endothelin-1 receptor (Endothelin A receptor) (hET-AR) (ETA-R) (ET-A) 2.506 5 PE2R1_HUMAN Prostaglandin E2 receptor EP1 subtype (PGE2 receptor EP1 subtype) (PGE receptor EP1 subtype) (Prostanoid EP1 receptor) 2.506 34 ADRB1_HUMAN Beta-1 adrenergic receptor (Beta-1 adrenoreceptor) (Beta-1 adrenoceptor) 2.506 2 AA3R_HUMAN Adenosine receptor A3 2.506 1 NPSR1_HUMAN Neuropeptide S receptor (G-protein coupled receptor 154) (G-protein coupled receptor for asthma susceptibility) (G-protein coupled receptor PGR14) 2.506 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) 2.506 1 PD2R_HUMAN Prostaglandin D2 receptor (PGD2 receptor) (PGD receptor) (Prostanoid DP receptor) 2.506 51 ACM1_HUMAN Muscarinic acetylcholine receptor M1 2.506 1 MTR1B_HUMAN Melatonin receptor type 1B (Mel1b receptor) (Mel-1B-R) 2.506 8 HRH2_HUMAN Histamine H2 receptor (HH2R) (H2R) (Gastric receptor I) 2.506 10 ADA2C_HUMAN Alpha-2C adrenergic receptor (Alpha-2C adrenoreceptor) (Alpha-2C adrenoceptor) (Alpha-2CAR) (Alpha-2 adrenergic receptor subtype C4) 2.506 1 PE2R4_HUMAN Prostaglandin E2 receptor EP4 subtype (PGE2 receptor EP4 subtype) (PGE receptor EP4 subtype) (Prostanoid EP4 receptor) 2.506 10 ACM5_HUMAN Muscarinic acetylcholine receptor M5 2.506 18 OPRK_HUMAN Kappa-type opioid receptor (K-OR-1) (KOR-1) 2.506 2 LSHR_HUMAN Lutropin-choriogonadotropic hormone receptor (LH/CG-R) (Luteinizing hormone receptor) (LSH-R) (LHR) 2.506 2 NK2R_HUMAN Substance-K receptor (SKR) (Neurokinin A receptor) (NK-2 receptor) (NK-2R) (Tachykinin receptor 2) 2.506 32 ADA1B_HUMAN Alpha-1B adrenergic receptor (Alpha-1B adrenoreceptor) (Alpha-1B adrenoceptor) 2.506 11 AGTR1_HUMAN Type-1 angiotensin II receptor (Angiotensin II type-1 receptor) (AT1) (AT1AR) (AT1BR) 2.506 1 CNR2_HUMAN Cannabinoid receptor 2 (CB-2) (hCB2) (CB2) (CX5) 2.506 1 FFAR1_HUMAN Free fatty acid receptor 1 (G-protein coupled receptor 40) 2.506 34 OPRM_HUMAN Mu-type opioid receptor (M-OR-1) (MOR-1) (Mu opioid receptor) (MOP) (hMOP) (Mu opiate receptor) 2.506 2 G109A_HUMAN G-protein coupled receptor 109A (Niacin receptor 1) (Nicotinic acid receptor) (G-protein coupled receptor HM74A) 2.506 1 CLTR2_HUMAN Cysteinyl leukotriene receptor 2 (CysLTR2) (G-protein coupled receptor HG57) (HPN321) (G-protein coupled receptor GPCR21) (hGPCR21) 2.506 2 MTR1A_HUMAN Melatonin receptor type 1A (Mel1a receptor) (Mel-1A-R) 2.506 1 GPR18_HUMAN N-arachidonyl glycine receptor (NAGly receptor) (G-protein coupled receptor 18) 2.506 4 DRD5_HUMAN D(1B) dopamine receptor (D1beta dopamine receptor) (D(5) dopamine receptor) (Dopamine D5 receptor) 2.506 1 SSR1_HUMAN Somatostatin receptor type 1 (SS-1-R) (SS1-R) (SS1R) (SRIF-2) 2.506 1 TA2R_HUMAN Thromboxane A2 receptor (TXA2-R) (Prostanoid TP receptor) 2.418 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) 2.418 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) 2.418 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) 2.418 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) 2.418 14 SC10A_HUMAN nil 2.418 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) 2.418 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) 2.418 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) 2.386 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) 2.386 1 SC6A8_HUMAN Sodium- and chloride-dependent creatine transporter 1 (Creatine transporter 1) (CT1) (Solute carrier family 6 member 8) 2.386 1 SC6A7_HUMAN Sodium-dependent proline transporter (Solute carrier family 6 member 7) 2.386 1 SC6A9_HUMAN Sodium- and chloride-dependent glycine transporter 1 (GlyT1) (GlyT-1) (Solute carrier family 6 member 9) 2.386 2 SC6A1_HUMAN Sodium- and chloride-dependent GABA transporter 1 (GAT-1) (Solute carrier family 6 member 1) #### component 38: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.516 1331 SUB600 [#1]-C-C=C-[#1] 0.422 1592 SUB12 >= 8 C 0.422 1513 SUB417 C=C 0.408 1507 SUB442 C(-C)(=C) 0.32 1234 SUB517 [#1]-C=C-[#1] 0.275 1559 SUB179 >= 1 any ring size 6 0.181 1488 SUB680 C-C-C-C-C-C 0.023 1277 SUB689 C-C-C-C-C-C-C 0.003 1033 SUB697 C-C-C-C-C-C-C-C # positive weight on protein domain 0.628 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.267 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.259 4 PF03098 Animal haem peroxidase 0.234 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.233 26 PF00105 Zinc finger, C4 type (two domains), 0.221 1 PF02159 Oestrogen receptor 0.162 9 PF00209 Sodium:neurotransmitter symporter family 0.126 8 PF06512 Sodium ion transport-associated 0.085 1 PF03073 TspO/MBR family 0.071 1 PF09396 Thrombin light chain 0.06 13 PF00005 ABC transporter 0.058 2 PF00989 PAS fold 0.058 2 PF00191 Annexin 0.049 20 PF00067 Cytochrome P450 0.049 29 PF00520 Ion transport protein 0.048 10 PF00664 ABC transporter transmembrane region 0.046 3 PF00027 Cyclic nucleotide-binding domain 0.034 1 PF02155 Glucocorticoid receptor 0.028 3 PF01593 Flavin containing amine oxidoreductase 0.027 1 PF02161 Progesterone receptor 0.02 1 PF00186 Dihydrofolate reductase 0.019 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.014 7 PF01007 Inward rectifier potassium channel 0.008 1 PF01735 Lysophospholipase catalytic domain 0.007 2 PF11825 Protein of unknown function (DUF3345), 0.006 18 PF00017 SH2 domain 0.005 1 PF12497 Estrogen receptor beta # high scoring drugs 1.358 1 3132 2-[(2-benzyl-3-sulfanyl-propanoyl)amino]acetic acid 1.358 1 3922 6-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)cyclopropyl]pyridine-3-carboxylic acid 1.358 3 5280793 (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol 1.358 1 448011 2-[4-[(3-benzyl-4-hydroxy-phenyl)methyl]-3,5-dimethyl-phenoxy]acetic acid 1.358 1 52195 9-[3-(isopropylamino)propyl]fluorene-9-carboxamide 1.358 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 1.358 6 237 N4-(6-chloro-2-methoxy-acridin-9-yl)-N1,N1-diethyl-pentane-1,4-diamine 1.358 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 1.358 2 54892 (3S)-2-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 1.358 1 1989 1-(4-acetylphenyl)sulfonyl-3-cyclohexyl-urea 1.358 1 2905 2-dimethylaminoethyl 2-(1-hydroxycyclopentyl)-2-phenyl-acetate 1.358 2 72281 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one 1.358 3 3827 otifen 1.358 1 449096 4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid 1.358 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 1.358 1 2145 3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione 1.358 2 4409 4-(6-methoxy-2-naphthyl)butan-2-one 1.358 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 1.358 2 4020 5-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-ol 1.358 2 64692 (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-3-hydroxy-2-phenyl-propanoate 1.358 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 1.358 1 4369524 5-(4,4-dimethyl-2-thioxo-1H-3,1-benzoxazin-6-yl)-1-methyl-pyrrole-2-carbonitrile 1.358 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 1.358 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 1.358 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 1.358 2 3826 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid 1.358 1 657095 3-(4-amino-1-tert-butyl-pyrazolo[3,4-d]pyrimidin-3-yl)phenol 1.358 4 3825 2-(3-benzoylphenyl)propanoic acid 1.358 1 447392 2-[[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-1-naphthyl]-oxalo-amino]benzoic acid 1.358 1 36811 4-[2-[[3-(4-hydroxyphenyl)-1-methyl-propyl]amino]ethyl]benzene-1,2-diol 1.358 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 1.358 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 1.358 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 1.358 1 9651 anthamine 1.358 1 448288 (2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(p-tolyl)butanehydrazide 1.358 1 6442177 rolimus 1.358 3 4642 (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenyl-acetate 1.358 2 30819 (2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid 1.358 1 5287864 N-[(1S)-1-[[(E,1S)-3-(benzenesulfonyl)-1-phenethyl-allyl]carbamoyl]-3-methyl-butyl]morpholine-4-carboxamide 1.358 1 5281106 (3E)-3-[hydroxy-[(5-methylthiazol-2-yl)amino]methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 1.358 2 656932 [(1R)-2-[3-[methyl-[1-(naphthalene-2-carbonyl)-4-piperidyl]carbamoyl]-2-naphthyl]-1-(1-naphthyl)-2-oxo-ethyl]phosphonic acid 1.358 3 37464 (2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol 1.358 1 2484 1-(4-tert-butylphenyl)-N-methyl-N-(1-naphthylmethyl)methanamine 1.358 1 1548955 2-[4-[(Z)-2-chloro-1,2-diphenyl-vinyl]phenoxy]-N,N-diethyl-ethanamine 1.358 2 3821 2-(2-chlorophenyl)-2-(methylamino)cyclohexanone 1.358 1 37632 1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethyl-methanamine 1.358 1 7099 acridine-3,6-diamine 1.358 1 16133850 IPARATIDE 1.358 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 1.358 1 5556 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 1.358 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 1.358 1 5288238 3-(4-fluorophenyl)-1-hydroxy-2-(4-pyridyl)pyrrolo[3,2-b]pyridine 1.358 2 443958 inonide 1.358 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 1.358 19 1071 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol 1.358 1 1615 1-(1,3-benzodioxol-5-yl)-N-methyl-propan-2-amine 1.358 1 5280452 (3E)-3-[hydroxy-(2-pyridylamino)methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 1.358 1 124087 loratadine 1.358 3 2761 1-benzhydryl-4-cinnamyl-piperazine 1.358 1 2218 N',N'-diethyl-N-indan-2-yl-N-phenyl-propane-1,3-diamine 1.358 1 4659569 (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone 1.358 1 37393 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol 1.358 2 3476 4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide 1.358 1 441281 2-benzhydryloxyethyl(dimethyl)ammonium; 8-chloro-1,3-dimethyl-2-oxo-purin-6-olate 1.358 1 444732 (2E,4E,6R)-7-(4-dimethylaminophenyl)-4,6-dimethyl-7-oxo-hepta-2,4-dienehydroxamic acid 1.358 1 446165 (2R)-6-methoxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hex-4-ynoic acid 1.358 1 1400 1-tert-butyl-3-(p-tolyl)pyrazolo[3,4-d]pyrimidin-4-amine 1.358 1 657108 5-chloro-N-[2-[cyclopentyl(2-hydroxyethyl)amino]-2-oxo-ethyl]-1H-indole-2-carboxamide 1.358 3 60774 2-[(1S)-3-(diisopropylamino)-1-phenyl-propyl]-4-methyl-phenol 1.358 2 5362124 2-[(3S)-3-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid 1.358 1 60817 2-amino-7-(3-pyridylmethyl)-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 1.358 1 3478 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide 1.358 2 5362391 5-[(E)-[3-pyridyl-[3-(trifluoromethyl)phenyl]methylene]amino]oxypentanoic acid 1.358 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 1.358 2 16129715 Unknown 1.358 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 1.358 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 1.358 8 6437841 (2Z,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid 1.358 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 1.358 1 5281104 (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,1R,4S)-5-hydroxy-1,4,5-trimethyl-hex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol 1.358 1 261000 (8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 1.358 0 9681 hysergide 1.358 1 447873 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 1.358 1 5359271 ylmorphine 1.358 1 5326713 methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-dimethylaminophenyl)phenyl]methyl]amino]phenyl]prop-2-enoate 1.358 1 5287459 3-carbamoyl-5-(4-phenylphenyl)benzoic acid 1.358 1 115355 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione 1.358 1 10517 [4-(dimethylamino)-1-ethyl-2,2-diphenyl-pentyl] acetate 1.358 5 8223 otamin 1.358 1 5359272 orphanol 1.358 1 441350 (2S)-2-amino-3-(4-hydroxyphenyl)-2-methyl-propanoic acid 1.358 2 4236 2-benzhydrylsulfinylacetamide 1.358 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 1.358 5 5311 8-(hydroxyamino)-8-oxo-N-phenyl-octanamide 1.358 1 27934 3-[2-(4-pyridyl)ethyl]-1H-indole 1.358 1 60198 (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione 1.358 1 1543 6-fluoro-3-methyl-2-(4-phenylphenyl)quinoline-4-carboxylic acid 1.358 1 39391 2-vinylbenzaldehyde 1.358 1 8226 hylergonovine 1.358 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 # high scoring proteins 12.068 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 11.727 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 4.786 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) 4.786 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 4.786 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) 4.786 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 4.639 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 4.387 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 3.542 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 3.542 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 3.533 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 3.345 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) 3.345 1 HNF4G_HUMAN Hepatocyte nuclear factor 4-gamma (HNF-4-gamma) (Nuclear receptor subfamily 2 group A member 2) 3.345 9 VDR_HUMAN Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily 1 group I member 1) 3.345 10 RARG2_HUMAN nil 3.345 8 RXRB_HUMAN Retinoic acid receptor RXR-beta (Retinoid X receptor beta) (Nuclear receptor subfamily 2 group B member 2) 3.345 7 PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (PPAR-alpha) (Nuclear receptor subfamily 1 group C member 1) 3.345 6 PXR_HUMAN nil 3.345 6 PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group C member 3) 3.345 6 RARG1_HUMAN nil 3.345 1 ERR3_HUMAN Estrogen-related receptor gamma (Estrogen receptor-related protein 3) (ERR gamma-2) (Nuclear receptor subfamily 3 group B member 3) 3.345 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) 3.345 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 3.345 1 THB2_HUMAN nil 3.345 7 RARA_HUMAN Retinoic acid receptor alpha (RAR-alpha) (Nuclear receptor subfamily 1 group B member 1) 3.345 6 MCR_HUMAN Mineralocorticoid receptor (MR) (Nuclear receptor subfamily 3 group C member 2) 3.345 7 RARB_HUMAN Retinoic acid receptor beta (RAR-beta) (Nuclear receptor subfamily 1 group B member 2) (RAR-epsilon) (HBV-activated protein) 3.345 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) 3.345 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) 3.345 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) 3.345 8 THB1_HUMAN nil 3.077 19 BZRP_HUMAN nil 2.819 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] 2.78 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) 2.78 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) 2.642 1 ACTHR_HUMAN Adrenocorticotropic hormone receptor (ACTH receptor) (ACTH-R) (Adrenocorticotropin receptor) (Melanocortin receptor 2) (MC2-R) 2.642 1 HRH3_HUMAN Histamine H3 receptor (HH3R) (H3R) (G-protein coupled receptor 97) 2.642 1 EDNRB_HUMAN Endothelin B receptor (ET-BR) (ET-B) (Endothelin receptor non-selective type) 2.642 3 PE2R2_HUMAN Prostaglandin E2 receptor EP2 subtype (PGE2 receptor EP2 subtype) (PGE receptor EP2 subtype) (Prostanoid EP2 receptor) 2.642 1 CLTR2_HUMAN Cysteinyl leukotriene receptor 2 (CysLTR2) (G-protein coupled receptor HG57) (HPN321) (G-protein coupled receptor GPCR21) (hGPCR21) 2.642 12 ACM4_HUMAN Muscarinic acetylcholine receptor M4 2.642 3 V1BR_HUMAN Vasopressin V1b receptor (V1bR) (Vasopressin V3 receptor) (AVPR V3) (AVPR V1b) (Antidiuretic hormone receptor 1b) 2.642 3 GNRR2_HUMAN Putative gonadotropin-releasing hormone II receptor (GnRH II receptor) (GnRH-II-R) (Type II GnRH receptor) 2.642 2 AA2AR_HUMAN Adenosine receptor A2a 2.642 9 DRD3_HUMAN D(3) dopamine receptor (Dopamine D3 receptor) 2.642 1 HRH4_HUMAN Histamine H4 receptor (HH4R) (H4R) (G-protein coupled receptor 105) (GPRv53) (SP9144) (AXOR35) (Pfi-013) 2.642 1 FFAR1_HUMAN Free fatty acid receptor 1 (G-protein coupled receptor 40) 2.642 1 SUCR1_HUMAN Succinate receptor 1 (G-protein coupled receptor 91) (P2Y purinoceptor 1-like) 2.642 1 SSR5_HUMAN Somatostatin receptor type 5 (SS-5-R) (SS5-R) (SS5R) 2.642 2 AA3R_HUMAN Adenosine receptor A3 2.642 4 ADRB3_HUMAN Beta-3 adrenergic receptor (Beta-3 adrenoreceptor) (Beta-3 adrenoceptor) 2.642 1 FSHR_HUMAN Follicle-stimulating hormone receptor (FSH-R) (Follitropin receptor) 2.642 4 PI2R_HUMAN Prostacyclin receptor (Prostanoid IP receptor) (Prostaglandin I2 receptor) (PGI2 receptor) (PGI receptor) 2.642 1 OPSD_HUMAN Rhodopsin (Opsin-2) 2.642 1 PD2R_HUMAN Prostaglandin D2 receptor (PGD2 receptor) (PGD receptor) (Prostanoid DP receptor) 2.642 30 ACM2_HUMAN Muscarinic acetylcholine receptor M2 2.642 1 TA2R_HUMAN Thromboxane A2 receptor (TXA2-R) (Prostanoid TP receptor) 2.642 2 PE2R3_HUMAN Prostaglandin E2 receptor EP3 subtype (PGE2 receptor EP3 subtype) (PGE receptor EP3 subtype) (Prostanoid EP3 receptor) (PGE2-R) 2.642 1 OXYR_HUMAN Oxytocin receptor (OT-R) 2.642 5 PE2R1_HUMAN Prostaglandin E2 receptor EP1 subtype (PGE2 receptor EP1 subtype) (PGE receptor EP1 subtype) (Prostanoid EP1 receptor) 2.642 10 ADA2C_HUMAN Alpha-2C adrenergic receptor (Alpha-2C adrenoreceptor) (Alpha-2C adrenoceptor) (Alpha-2CAR) (Alpha-2 adrenergic receptor subtype C4) 2.642 1 PE2R4_HUMAN Prostaglandin E2 receptor EP4 subtype (PGE2 receptor EP4 subtype) (PGE receptor EP4 subtype) (Prostanoid EP4 receptor) 2.642 3 PF2R_HUMAN Prostaglandin F2-alpha receptor (PGF2-alpha receptor) (PGF receptor) (Prostanoid FP receptor) 2.642 18 OPRK_HUMAN Kappa-type opioid receptor (K-OR-1) (KOR-1) 2.642 34 ADRB1_HUMAN Beta-1 adrenergic receptor (Beta-1 adrenoreceptor) (Beta-1 adrenoceptor) 2.642 18 OPRD_HUMAN Delta-type opioid receptor (D-OR-1) (DOR-1) 2.642 1 NTR2_HUMAN Neurotensin receptor type 2 (NT-R-2) (NTR2) (Levocabastine-sensitive neurotensin receptor) 2.642 3 NK1R_HUMAN Substance-P receptor (SPR) (NK-1 receptor) (NK-1R) (Tachykinin receptor 1) 2.642 1 NPSR1_HUMAN Neuropeptide S receptor (G-protein coupled receptor 154) (G-protein coupled receptor for asthma susceptibility) (G-protein coupled receptor PGR14) 2.642 1 GPR18_HUMAN N-arachidonyl glycine receptor (NAGly receptor) (G-protein coupled receptor 18) 2.642 51 ACM1_HUMAN Muscarinic acetylcholine receptor M1 2.642 10 ACM5_HUMAN Muscarinic acetylcholine receptor M5 2.642 34 OPRM_HUMAN Mu-type opioid receptor (M-OR-1) (MOR-1) (Mu opioid receptor) (MOP) (hMOP) (Mu opiate receptor) 2.642 11 AGTR1_HUMAN Type-1 angiotensin II receptor (Angiotensin II type-1 receptor) (AT1) (AT1AR) (AT1BR) 2.642 2 G109A_HUMAN G-protein coupled receptor 109A (Niacin receptor 1) (Nicotinic acid receptor) (G-protein coupled receptor HM74A) 2.642 1 SSR1_HUMAN Somatostatin receptor type 1 (SS-1-R) (SS1-R) (SS1R) (SRIF-2) 2.642 5 AA1R_HUMAN Adenosine receptor A1 2.642 31 ADA2A_HUMAN Alpha-2A adrenergic receptor (Alpha-2A adrenoreceptor) (Alpha-2A adrenoceptor) (Alpha-2AAR) (Alpha-2 adrenergic receptor subtype C10) 2.642 3 CNR1_HUMAN Cannabinoid receptor 1 (CB1) (CB-R) (CANN6) 2.642 32 ADA1B_HUMAN Alpha-1B adrenergic receptor (Alpha-1B adrenoreceptor) (Alpha-1B adrenoceptor) 2.642 2 NK2R_HUMAN Substance-K receptor (SKR) (Neurokinin A receptor) (NK-2 receptor) (NK-2R) (Tachykinin receptor 2) 2.642 2 MTR1A_HUMAN Melatonin receptor type 1A (Mel1a receptor) (Mel-1A-R) 2.642 8 HRH2_HUMAN Histamine H2 receptor (HH2R) (H2R) (Gastric receptor I) 2.642 1 MTR1B_HUMAN Melatonin receptor type 1B (Mel1b receptor) (Mel-1B-R) 2.642 63 HRH1_HUMAN Histamine H1 receptor (HH1R) (H1R) 2.642 2 LSHR_HUMAN Lutropin-choriogonadotropic hormone receptor (LH/CG-R) (Luteinizing hormone receptor) (LSH-R) (LHR) 2.642 51 DRD2_HUMAN D(2) dopamine receptor (Dopamine D2 receptor) 2.642 11 ADA2B_HUMAN Alpha-2B adrenergic receptor (Alpha-2B adrenoreceptor) (Alpha-2B adrenoceptor) (Alpha-2BAR) (Alpha-2 adrenergic receptor subtype C2) 2.642 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) 2.642 1 OPRX_HUMAN Nociceptin receptor (Orphanin FQ receptor) (Kappa-type 3 opioid receptor) (KOR-3) 2.642 9 DRD4_HUMAN D(4) dopamine receptor (Dopamine D4 receptor) (D(2C) dopamine receptor) 2.642 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) 2.642 6 CLTR1_HUMAN Cysteinyl leukotriene receptor 1 (CysLTR1) (Cysteinyl leukotriene D4 receptor) (LTD4 receptor) (G-protein coupled receptor HG55) (HMTMF81) 2.642 3 V2R_HUMAN Vasopressin V2 receptor (V2R) (AVPR V2) (Renal-type arginine vasopressin receptor) (Antidiuretic hormone receptor) 2.642 1 CNR2_HUMAN Cannabinoid receptor 2 (CB-2) (hCB2) (CB2) (CX5) 2.642 1 BKRB2_HUMAN B2 bradykinin receptor (BK-2 receptor) (B2R) 2.642 1 TAAR1_HUMAN Trace amine-associated receptor 1 (Trace amine receptor 1) (TaR-1) 2.642 1 CCKAR_HUMAN Cholecystokinin receptor type A (CCK-A receptor) (CCK-AR) (Cholecystokinin-1 receptor) (CCK1-R) 2.642 1 GASR_HUMAN Gastrin/cholecystokinin type B receptor (CCK-B receptor) (CCK-BR) (Cholecystokinin-2 receptor) (CCK2-R) 2.642 6 GNRHR_HUMAN Gonadotropin-releasing hormone receptor (GnRH receptor) (GnRH-R) #### component 39: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.79 20 SUB414 S(~C)(~H) 0.368 96 SUB695 O=C-C-C-C-C=O 0.282 185 SUB350 C(~C)(~H)(~S) 0.244 208 SUB369 C(~H)(~S) 0.201 813 SUB21 >= 4 O 0.132 197 SUB694 O=C-C-C-C-C-O 0.11 265 SUB696 O=C-C-C-C-C-N 0.108 666 SUB529 [#1]-N-C-[#1] 0.085 830 SUB644 [#1]-C-C-N-[#1] 0.082 765 SUB393 N(~C)(~C)(~H) 0.048 212 SUB686 O=C-C-C-C-N 0.037 356 SUB703 O-C-C-C-C-C-N-C 0.036 584 SUB339 C(~C)(~C)(~H)(~N) 0.025 641 SUB567 O-C-C-N 0.022 525 SUB660 O-C-C-N-C # positive weight on protein domain 0.457 19 PF02798 Glutathione S-transferase, N-terminal domain 0.446 18 PF00043 Glutathione S-transferase, C-terminal domain 0.27 10 PF00255 Glutathione peroxidase 0.218 1 PF05649 Peptidase family M13 0.218 1 PF01431 Peptidase family M13 0.19 2 PF00903 Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily 0.153 4 PF01124 MAPEG family 0.142 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.135 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.135 12 PF03953 Tubulin C-terminal domain 0.131 3 PF01401 Angiotensin-converting enzyme 0.124 1 PF09396 Thrombin light chain 0.12 1 PF03199 Eukaryotic glutathione synthase 0.12 1 PF03917 Eukaryotic glutathione synthase, ATP binding domain 0.092 3 PF02852 Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain 0.091 1 PF01323 DSBA-like thioredoxin domain 0.082 3 PF00656 Caspase domain 0.08 1 PF08983 Domain of unknown function (DUF1856), 0.076 1 PF00303 Thymidylate synthase 0.071 4 PF00070 Pyridine nucleotide-disulphide oxidoreductase 0.067 5 PF07992 Pyridine nucleotide-disulphide oxidoreductase 0.066 3 PF00462 Glutaredoxin 0.062 1 PF07722 Peptidase C26 0.055 2 PF01406 tRNA synthetases class I (C), catalytic domain 0.053 2 PF05995 Cysteine dioxygenase type I 0.052 1 PF00756 Putative esterase 0.052 1 PF01019 Gamma-glutamyltranspeptidase 0.047 1 PF01035 6-O-methylguanine DNA methyltransferase, DNA binding domain 0.047 1 PF02870 6-O-methylguanine DNA methyltransferase, ribonuclease-like domain 0.045 2 PF00619 Caspase recruitment domain 0.043 1 PF03074 Glutamate-cysteine ligase 0.03 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.03 1 PF06466 PCAF (P300/CBP-associated factor), N-terminal domain 0.03 1 PF00439 Bromodomain 0.027 1 PF06617 M-phase inducer phosphatase 0.027 1 PF00581 Rhodanese-like domain 0.024 1 PF03002 Somatostatin/Cortistatin family 0.024 1 PF01208 Uroporphyrinogen decarboxylase (URO-D), 0.023 1 PF01053 Cys/Met metabolism PLP-dependent enzyme 0.02 1 PF08833 Axin beta-catenin binding domain 0.02 1 PF00778 DIX domain 0.02 1 PF00806 Pumilio-family RNA binding repeat 0.02 2 PF00085 Thioredoxin 0.019 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.018 1 PF00265 Thymidine kinase 0.017 1 PF01243 Pyridoxamine 5"-phosphate oxidase 0.017 1 PF10590 Pyridoxine 5"-phosphate oxidase C-terminal dimerisation region 0.014 1 PF00400 WD domain, G-beta repeat 0.014 1 PF00931 NB-ARC domain 0.014 1 PF00342 Phosphoglucose isomerase 0.011 3 PF02793 Hormone receptor domain 0.011 3 PF00002 7 transmembrane receptor (Secretin family), 0.008 1 PF01268 Formate--tetrahydrofolate ligase 0.005 3 PF00586 AIR synthase related protein, N-terminal domain 0.005 3 PF02769 AIR synthase related protein, C-terminal domain 0.004 1 PF10420 Cytokine interleukin-12p40 C-terminus 0.004 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.004 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.003 7 PF00045 Hemopexin 0.003 7 PF01471 Putative peptidoglycan binding domain 0.002 2 PF00108 Thiolase, N-terminal domain 0.002 2 PF02803 Thiolase, C-terminal domain 0.001 4 PF00551 Formyl transferase # high scoring drugs 12.245 41 124886 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid 12.245 1 16132441 irudin 9.611 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 9.595 1 5289469 (2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-sulfanylheptanoyl]amino]propanoyl]amino]propanoic acid 9.595 1 448249 (2S)-2-[[(2S)-3-phenyl-2-[[(2R)-3-phenyl-2-sulfanyl-propanoyl]amino]propanoyl]amino]propanoic acid 9.324 1 448573 5-fluoro-N-(2-sulfanylethyl)-1H-indole-2-carboxamide 9.111 1 3132 2-[(2-benzyl-3-sulfanyl-propanoyl)amino]acetic acid 9.111 1 448572 2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide 9.036 1 447055 (2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid 9.036 4 44093 (2S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid 8.975 14 5862 (2R)-2-amino-3-sulfanyl-propanoic acid 8.844 1 6058 2-aminoethanethiol 8.447 1 9543424 (E)-3-[(R)-allylsulfinyl]prop-1-ene-1-thiol 8.447 1 5287850 (2S)-2-benzyl-3-sulfanyl-propanoic acid 8.447 3 446094 (2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol 8.447 19 1567 2-sulfanylethanol 8.447 1 439352 (2R,3S)-1,4-bis(sulfanyl)butane-2,3-diol 8.068 1 1759 4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide 7.139 1 123648 2-nitro-5-sulfanyl-benzoic acid 7.09 2 5852 (2S)-2-amino-3-methyl-3-sulfanyl-butanoic acid 4.58 1 115260 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-(methylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 4.58 1 16129616 calcin 4.58 1 16133850 IPARATIDE 4.58 3 97535 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 4.58 1 16129617 racosactide 4.58 3 445875 [(1S)-1-carboxy-4-[[(1R)-2-(carboxymethylamino)-1-(hexylsulfanylmethyl)-2-oxo-ethyl]amino]-4-oxo-butyl]ammonium 4.58 2 447108 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(2-iodophenyl)methylsulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 4.58 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 4.58 1 447123 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-(hydroxymethylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 4.58 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 4.58 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 4.58 4 16130295 sylol 4.58 1 5326960 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfinomethyl)ethyl]amino]-5-oxo-pentanoic acid 4.58 1 5288453 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 4.58 2 445707 (2S)-2-amino-5-[[(1R)-1-(benzylsulfanylmethyl)-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid 4.58 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 4.532 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 4.479 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 4.056 1 16129620 morelina 4.05 1 5326888 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide 4.037 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 3.955 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 3.955 1 5326883 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide 3.955 3 24774 1-[16-amino-4-(2-amino-2-oxo-ethyl)-7-(3-amino-3-oxo-propyl)-13-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-10-sec-butyl-18,19-dithia-2,5,8,11,14-pentazacycloicosane-1-carbonyl]-N-[1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide 3.955 2 27991 1-[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-[1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide 3.955 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 3.955 1 5956 1-[16-amino-4-(2-amino-2-oxo-ethyl)-7-(3-amino-3-oxo-propyl)-10,13-dibenzyl-3,6,9,12,15-pentaoxo-18,19-dithia-2,5,8,11,14-pentazacycloicosane-1-carbonyl]-N-[5-amino-1-[(2-amino-2-oxo-ethyl)carbamoyl]pentyl]pyrrolidine-2-carboxamide 3.955 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 3.279 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 3.279 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 2.865 1 16130199 uvirtide 2.865 1 9543479 (4S,5S,8S,11S,12R,15S,18R,21S)-15-isobutyl-5-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-heptyl]-4,8,11,18,21,22-hexamethyl-3,7,10,14,17,20,23-heptaoxo-2,6,9,13,16,19,22-heptazacyclopentacosene-1,12-dicarboxylic acid 2.865 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 2.865 1 16129704 alirudin 2.77 1 54575 (2R)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 2.77 1 445076 (2S)-2-[[4-[(2,5-diamino-4-oxo-1H-pyrimidin-6-yl)carbamoylamino]benzoyl]amino]pentanedioic acid 2.77 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 2.77 19 91443 (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 2.77 2 126941 (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid 2.77 5 6037 (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 2.77 1 444412 (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid 2.77 1 104758 (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid 2.764 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 2.669 1 444695 (4S)-5-amino-4-[[6-[difluoro(phosphono)methyl]naphthalene-2-carbonyl]amino]-5-oxo-pentanoic acid 2.615 1 5362417 4-[[1-[(2S)-3-indan-5-yloxy-2-(2-methoxyethoxymethyl)-3-oxo-propyl]cyclopentanecarbonyl]amino]cyclohexanecarboxylic acid 2.456 4 60843 (2R)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid 2.456 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 2.394 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 2.394 1 62819 1-[16-amino-4-(2-amino-2-oxo-ethyl)-7-(1-hydroxyethyl)-13-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-10-sec-butyl-18,19-dithia-2,5,8,11,14-pentazacycloicosane-1-carbonyl]-N-[1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide 2.394 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 2.394 1 447450 3-[[4-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]cyclohexyl]carbamoyl]pyrazine-2-carboxylic acid 2.364 7 7405 (2S)-5-oxopyrrolidine-2-carboxylic acid 2.341 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 2.341 2 16129618 Unknown 2.341 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 2.341 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 2.339 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 2.311 2 6323490 ABUTIN 2.293 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 2.293 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 2.261 2 208908 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine 2.244 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 2.244 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 2.242 70 33032 (2S)-2-aminopentanedioic acid 2.242 0 3081884 acetic acid; (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid; (2S)-2-aminopentanedioic acid; (2S)-2-aminopropanoic acid; (2S)-2,6-diaminohexanoic acid 2.228 3 2162 O3-ethyl O5-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate 2.216 1 4499 O3-isobutyl O5-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 2.216 1 4485 dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 2.216 2 3784 O3-isopropyl O5-methyl 4-(2,1,3-benzoxadiazol-7-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate 2.15 25 5961 (2S)-2,5-diamino-5-oxo-pentanoic acid 2.15 1 5287779 tert-butyl (2S)-2,5-diamino-5-oxo-pentanoate 2.143 1 5494440 (2S)-1-[(2S)-2-(benzylsulfonylamino)-4-methyl-pentanoyl]-N-(4-guanidinobutyl)pyrrolidine-2-carboxamide 2.143 1 5326876 3-[[(1R,2R)-1-[[(1S)-4-amino-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-4-imino-butyl]carbamoyl]-2-methyl-butyl]sulfamoylmethyl]benzoic acid 2.143 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 2.143 2 2159 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-benzamide 2.143 1 5326608 (6S,8aS)-2-benzylsulfonyl-N-[[1-[(E)-N'-hydroxycarbamimidoyl]-4-piperidyl]methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide 2.096 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 2.08 1 447867 2-[[(2R)-2-(4-aminobutanoylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoyl]amino]acetic acid 2.075 3 4893 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2-furyl)methanone 2.075 5 50294 9-ethyl-4,6-dioxo-10-propyl-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid # high scoring proteins 16.431 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) 8.997 4 GSHB_HUMAN Glutathione synthetase (GSH synthetase) (GSH-S) (EC 6.3.2.3) (Glutathione synthase) 7.92 3 PTGD2_HUMAN nil 7.92 1 GSTA4_HUMAN Glutathione S-transferase A4 (EC 2.5.1.18) (Glutathione S-transferase A4-4) (GST class-alpha member 4) 7.92 1 GSTM5_HUMAN Glutathione S-transferase Mu 5 (EC 2.5.1.18) (GSTM5-5) (GST class-mu 5) 7.92 1 GSTA5_HUMAN Glutathione S-transferase A5 (EC 2.5.1.18) (Glutathione S-transferase A5-5) (GST class-alpha member 5) 7.92 4 GSTM2_HUMAN Glutathione S-transferase Mu 2 (EC 2.5.1.18) (GSTM2-2) (GST class-mu 2) 7.92 1 GSTM3_HUMAN Glutathione S-transferase Mu 3 (EC 2.5.1.18) (GSTM3-3) (hGSTM3-3) (GST class-mu 3) 7.92 1 GSTT1_HUMAN Glutathione S-transferase theta-1 (EC 2.5.1.18) (GST class-theta-1) (Glutathione transferase T1-1) 7.92 1 GSTA3_HUMAN Glutathione S-transferase A3 (EC 2.5.1.18) (Glutathione S-transferase A3-3) (GST class-alpha member 3) 7.92 8 GSTP1_HUMAN Glutathione S-transferase P (EC 2.5.1.18) (GST class-pi) (GSTP1-1) 7.92 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) 7.92 1 GSTO1_HUMAN Glutathione S-transferase omega-1 (GSTO-1) (EC 2.5.1.18) 7.92 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) 7.92 1 Q5TZY3_HUMAN nil 7.92 1 SYV_HUMAN nil 7.92 1 GSTT2_HUMAN Glutathione S-transferase theta-2 (EC 2.5.1.18) (GST class-theta-2) 7.92 2 MAAI_HUMAN Maleylacetoacetate isomerase (MAAI) (EC 5.2.1.2) (Glutathione S-transferase zeta 1) (EC 2.5.1.18) (GSTZ1-1) 7.92 1 GSTM4_HUMAN Glutathione S-transferase Mu 4 (EC 2.5.1.18) (GSTM4-4) (GST class-mu 4) (GST-Mu2) 7.92 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) 5.845 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) 5.277 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 5.034 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] 4.99 1 HPPD_HUMAN 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27) (4-hydroxyphenylpyruvic acid oxidase) (HPPDase) (4HPPD) (HPD) 4.99 6 LGUL_HUMAN Lactoylglutathione lyase (EC 4.4.1.5) (Methylglyoxalase) (Aldoketomutase) (Glyoxalase I) (Glx I) (Ketone-aldehyde mutase) (S-D-lactoylglutathione methylglyoxal lyase) 4.399 1 DLDH_HUMAN Dihydrolipoyl dehydrogenase, mitochondrial (EC 1.8.1.4) (Dihydrolipoamide dehydrogenase) (Glycine cleavage system L protein) 4.399 10 GSHR_HUMAN Glutathione reductase, mitochondrial (GRase) (GR) (EC 1.8.1.7) 3.902 1 GSTO2_HUMAN Glutathione S-transferase omega-2 (GSTO-2) (EC 2.5.1.18) 3.435 3 MGMT_HUMAN Methylated-DNA--protein-cysteine methyltransferase (EC 2.1.1.63) (6-O-methylguanine-DNA methyltransferase) (MGMT) (O-6-methylguanine-DNA-alkyltransferase) 3.351 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) 3.156 1 GPX2_HUMAN Glutathione peroxidase 2 (GSHPx-2) (GPx-2) (EC 1.11.1.9) (Glutathione peroxidase-gastrointestinal) (GSHPx-GI) (GPx-GI) (Glutathione peroxidase-related protein 2) (GPRP-2) (Gastrointestinal glutathione peroxidase) 3.156 1 Q8TED1_HUMAN nil 3.156 1 GPX3_HUMAN Glutathione peroxidase 3 (GSHPx-3) (GPx-3) (EC 1.11.1.9) (Plasma glutathione peroxidase) (GSHPx-P) (GPx-P) (Extracellular glutathione peroxidase) 3.156 1 Q6PI42_HUMAN Glutathione peroxidase 3.156 1 GPX6_HUMAN Glutathione peroxidase 6 (GSHPx-6) (GPx-6) (EC 1.11.1.9) 3.156 1 GPX7_HUMAN Glutathione peroxidase 7 (GSHPx-7) (GPx-7) (EC 1.11.1.9) (CL683) 3.156 1 GPX4_HUMAN Phospholipid hydroperoxide glutathione peroxidase, mitochondrial (PHGPx) (EC 1.11.1.12) (Glutathione peroxidase 4) (GSHPx-4) (GPx-4) 3.156 1 GPX1_HUMAN Glutathione peroxidase 1 (GSHPx-1) (GPx-1) (EC 1.11.1.9) (Cellular glutathione peroxidase) 3.156 1 Q6NSD4_HUMAN Glutathione peroxidase 3.156 1 GPX5_HUMAN Epididymal secretory glutathione peroxidase (EC 1.11.1.9) (Epididymis-specific glutathione peroxidase-like protein) (EGLP) (Glutathione peroxidase 5) (GSHPx-5) (GPx-5) 2.907 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] 2.864 2 TBB4_HUMAN Tubulin beta-4 chain (Tubulin 5 beta) 2.864 2 TBB3_HUMAN Tubulin beta-3 chain (Tubulin beta-III) (Tubulin beta-4 chain) 2.864 2 TBA8_HUMAN Tubulin alpha-8 chain (Alpha-tubulin 8) (Tubulin alpha chain-like 2) 2.864 2 TBB4Q_HUMAN Putative tubulin beta-4q chain 2.864 6 TBB2_HUMAN nil 2.864 2 TBA1_HUMAN nil 2.864 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 2.864 2 TBA3_HUMAN nil 2.864 2 TBA2_HUMAN nil 2.864 6 TBB1_HUMAN Tubulin beta-1 chain 2.864 2 TBA6_HUMAN nil 2.864 2 TBAK_HUMAN nil 2.803 1 MGST1_HUMAN Microsomal glutathione S-transferase 1 (Microsomal GST-1) (EC 2.5.1.18) (Microsomal GST-I) 2.803 1 MGST2_HUMAN Microsomal glutathione S-transferase 2 (Microsomal GST-2) (EC 2.5.1.18) (Microsomal GST-II) 2.803 1 MGST3_HUMAN Microsomal glutathione S-transferase 3 (Microsomal GST-3) (EC 2.5.1.18) (Microsomal GST-III) 2.803 1 LTC4S_HUMAN Leukotriene C4 synthase (LTC4 synthase) (EC 4.4.1.20) (Leukotriene-C(4) synthase) 2.796 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) 2.776 9 ACET_HUMAN nil 2.776 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] 2.776 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] 2.38 1 AIFM1_HUMAN Apoptosis-inducing factor 1, mitochondrial (EC 1.-.-.-) (Programmed cell death protein 8) 2.268 3 GGH_HUMAN Gamma-glutamyl hydrolase (EC 3.4.19.9) (Gamma-Glu-X carboxypeptidase) (Conjugase) (GH) 2.234 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 2.187 3 APAF_HUMAN Apoptotic protease-activating factor 1 (APAF-1) 2.157 1 PCAF_HUMAN nil 1.913 3 MPIP2_HUMAN M-phase inducer phosphatase 2 (EC 3.1.3.48) (Dual specificity phosphatase Cdc25B) 1.877 1 ESTD_HUMAN S-formylglutathione hydrolase (FGH) (EC 3.1.2.12) (Esterase D) 1.877 1 GGT1_HUMAN Gamma-glutamyltranspeptidase 1 (GGT 1) (EC 2.3.2.2) (Gamma-glutamyltransferase 1) (CD antigen CD224) [Cleaved into: Gamma-glutamyltranspeptidase 1 heavy chain, Gamma-glutamyltranspeptidase 1 light chain] 1.704 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] 1.704 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] 1.546 2 GSH1_HUMAN Glutamate--cysteine ligase catalytic subunit (EC 6.3.2.2) (Gamma-glutamylcysteine synthetase) (Gamma-ECS) (GCS heavy chain) 1.408 1 AXN1_HUMAN Axin-1 (Axis inhibition protein 1) (hAxin) 1.364 1 SYCM_HUMAN Probable cysteinyl-tRNA synthetase, mitochondrial (EC 6.1.1.16) (Cysteine--tRNA ligase) (CysRS) 1.364 1 SYCC_HUMAN Cysteinyl-tRNA synthetase, cytoplasmic (EC 6.1.1.16) (Cysteine--tRNA ligase) (CysRS) 1.347 1 GLRX2_HUMAN Glutaredoxin-2, mitochondrial 1.347 1 GLRX1_HUMAN Glutaredoxin-1 (Thioltransferase-1) (TTase-1) 1.311 2 CDO1_HUMAN Cysteine dioxygenase type 1 (EC 1.13.11.20) (Cysteine dioxygenase type I) (CDO-I) (CDO) 1.311 1 Q16857_HUMAN Cysteine dioxygenase (EC 1.13.11.20) (Fragment) 1.186 3 PNPO_HUMAN Pyridoxine-5'-phosphate oxidase (EC 1.4.3.5) (Pyridoxamine-phosphate oxidase) 1.034 2 DPYD_HUMAN Dihydropyrimidine dehydrogenase [NADP+] (DHPDHase) (DPD) (EC 1.3.1.2) (Dihydrouracil dehydrogenase) (Dihydrothymine dehydrogenase) 0.81 2 SMS_HUMAN Somatostatin (Growth hormone release-inhibiting factor) [Cleaved into: Somatostatin-28, Somatostatin-14] 0.796 3 DCUP_HUMAN Uroporphyrinogen decarboxylase (URO-D) (UPD) (EC 4.1.1.37) 0.766 2 CGL_HUMAN Cystathionine gamma-lyase (EC 4.4.1.1) (Gamma-cystathionase) 0.654 1 PUM1_HUMAN Pumilio homolog 1 (Pumilio-1) (HsPUM) 0.632 8 CCG1_HUMAN Voltage-dependent calcium channel gamma-1 subunit (Dihydropyridine-sensitive L-type, skeletal muscle calcium channel subunit gamma) 0.569 2 KITH_HUMAN Thymidine kinase, cytosolic (EC 2.7.1.21) 0.448 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) 0.446 1 PDIA1_HUMAN Protein disulfide-isomerase (PDI) (EC 5.3.4.1) (Prolyl 4-hydroxylase subunit beta) (Cellular thyroid hormone-binding protein) (p55) 0.446 1 TXD12_HUMAN Thioredoxin domain-containing protein 12 (EC 1.8.4.2) (Thioredoxin-like protein p19) (Endoplasmic reticulum resident protein 19) (ER protein 19) (ERp19) (Endoplasmic reticulum resident protein 18) (ER protein 18) (ERp18) (hTLP19) 0.396 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)] 0.362 1 GHRHR_HUMAN Growth hormone-releasing hormone receptor (GHRH receptor) (Growth hormone-releasing factor receptor) (GRF receptor) (GRFR) 0.362 1 CALCR_HUMAN Calcitonin receptor (CT-R) 0.362 1 PTHR1_HUMAN nil 0.337 1 PROS_HUMAN Vitamin K-dependent protein S 0.337 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] 0.337 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] 0.337 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] 0.337 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] 0.337 1 PROZ_HUMAN Vitamin K-dependent protein Z #### component 40: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.59 527 SUB572 [#1]-C-O-[#1] 0.541 567 SUB340 C(~C)(~C)(~H)(~O) 0.41 860 SUB347 C(~C)(~H)(~O) 0.32 959 SUB367 C(~H)(~O) 0.177 446 SUB568 O-C-C-O 0.168 340 SUB664 O-C-C-O-[#1] 0.11 333 SUB682 O-C-C-C-C-O 0.088 411 SUB640 O-C-C-C-O 0.055 364 SUB663 O-C-C-O-C 0.055 376 SUB691 O-C-C-C-C-C-O 0.054 1033 SUB342 C(~C)(~C)(~O) # positive weight on protein domain 0.245 2 PF00191 Annexin 0.225 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.213 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.2 1 PF02155 Glucocorticoid receptor 0.15 3 PF00128 Alpha amylase, catalytic domain 0.145 2 PF03414 Glycosyltransferase family 6 0.132 8 PF00079 Serpin (serine protease inhibitor), 0.12 2 PF01048 Phosphorylase superfamily 0.104 12 PF03953 Tubulin C-terminal domain 0.104 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.092 1 PF02223 Thymidylate kinase 0.076 1 PF01735 Lysophospholipase catalytic domain 0.068 1 PF00303 Thymidylate synthase 0.059 28 PF00106 short chain dehydrogenase 0.049 6 PF00059 Lectin C-type domain 0.048 3 PF00167 Fibroblast growth factor 0.042 1 PF05652 Scavenger mRNA decapping enzyme (DcpS), N-terminal 0.04 1 PF03770 Inositol polyphosphate kinase 0.035 13 PF00005 ABC transporter 0.034 1 PF00704 Glycosyl hydrolases family 18 0.034 1 PF01607 Chitin binding Peritrophin-A domain 0.031 4 PF01467 Cytidylyltransferase 0.026 10 PF00664 ABC transporter transmembrane region 0.026 9 PF00084 Sushi domain (SCR repeat), 0.025 1 PF02267 ADP-ribosyl cyclase 0.025 16 PF00171 Aldehyde dehydrogenase family 0.024 2 PF00349 Hexokinase 0.024 2 PF03727 Hexokinase 0.023 3 PF00725 3-hydroxyacyl-CoA dehydrogenase, C-terminal domain 0.023 3 PF02737 3-hydroxyacyl-CoA dehydrogenase, NAD binding domain 0.022 5 PF07654 Immunoglobulin C1-set domain 0.021 1 PF08035 Opioids neuropeptide 0.021 1 PF00976 Corticotropin ACTH domain 0.021 1 PF00728 Glycosyl hydrolase family 20, catalytic domain 0.021 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.021 3 PF01370 NAD dependent epimerase/dehydratase family 0.018 1 PF01532 Glycosyl hydrolase family 47 0.015 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.015 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.015 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.012 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.008 6 PF00248 Aldo/keto reductase family 0.007 1 PF00143 Interferon alpha/beta domain 0.007 1 PF01182 Glucosamine-6-phosphate isomerases/6-phosphogluconolactonase 0.007 9 PF00107 Zinc-binding dehydrogenase 0.006 1 PF01687 Riboflavin kinase 0.006 5 PF00071 Ras family 0.004 3 PF01842 ACT domain 0.004 2 PF01122 Eukaryotic cobalamin-binding protein 0.004 2 PF01230 HIT domain 0.003 5 PF00571 CBS domain 0.002 2 PF03360 Glycosyltransferase family 43 0.001 3 PF01055 Glycosyl hydrolases family 31 0.001 3 PF00088 Trefoil (P-type), domain # high scoring drugs 3.852 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 3.852 0 10214 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl sulfo hydrogen phosphate 3.852 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 3.852 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 3.852 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 3.852 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 3.852 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 3.852 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 3.852 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 3.852 20 5785 (2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-furan-3-one 3.852 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 3.852 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 3.852 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 3.852 1 5287674 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol; dihydroxy(oxo)tungsten 3.852 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 3.852 1 447027 (2R,3R,4S,5R,6R)-2-hexoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 3.852 1 449462 (2R,3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol 3.852 1 439219 [(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate 3.852 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 3.852 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 3.852 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 3.852 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 3.852 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 3.852 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 3.852 30 185698 (2S,3S,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol 3.852 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 3.852 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 3.852 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 3.852 1 5288609 (2R,4S,5S)-4-hydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid 3.852 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 3.852 11 5793 (3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol 3.852 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 3.852 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 3.852 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 3.852 0 65309 (2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid 3.852 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 3.852 5 30751 [(2R,3S,4S,5R)-5-(6-amino-2-fluoro-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.852 3 5360630 buphine 3.852 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 3.852 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 3.852 1 445246 N-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide 3.852 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 3.852 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 3.852 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 3.852 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 3.852 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 3.852 5 444885 (2R,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid 3.852 2 27686 5-[3-(2-carboxy-4-oxo-chromen-6-yl)oxy-2-hydroxy-propoxy]-4-oxo-chromene-2-carboxylic acid 3.852 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 3.852 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 3.852 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 3.852 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 3.852 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 3.852 0 593 [[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 3.852 1 5287841 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-1,3-diazepin-2-one 3.852 3 439213 (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol 3.852 23 6022 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 3.852 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 3.852 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 3.852 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 3.852 1 444863 (2S,3S,4R,5S,6S)-6-methyltetrahydropyran-2,3,4,5-tetrol 3.852 2 440141 [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 3.852 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 3.852 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 3.852 2 148124 etaxel 3.852 0 6131 [(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.852 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 3.852 2 159296 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 3.852 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 3.852 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 3.852 0 6133 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 3.852 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 3.852 1 97297 (2R,3R,4S,5R)-2-(4-amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 3.852 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 3.852 1 107971 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one 3.852 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 3.852 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 3.852 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 3.852 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 3.852 1 439709 (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)tetrahydrofuran-2,3,4-triol 3.852 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 3.852 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 3.852 2 36314 litaxel 3.852 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 3.852 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 3.852 3 439174 N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide 3.852 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 3.852 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 3.852 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 3.852 1 91557 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid 3.852 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 3.852 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 3.852 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 3.852 1 11968289 [(2S)-2-[(Z)-dodec-9-enoyl]oxy-3-tetradecanoyloxy-propyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate 3.852 2 5326972 methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxynonanoate 3.852 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 3.852 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 3.852 127 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 3.852 1 100252 [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.852 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 # high scoring proteins 9.09 5 AMYS_HUMAN nil 9.09 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 8.63 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 7.686 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 6.646 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 6.646 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) 3.979 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] 3.979 1 Q9NY01_HUMAN nil 3.567 8 DTYMK_HUMAN nil 3.359 1 SLC31_HUMAN Neutral and basic amino acid transport protein rBAT (NBAT) (B(0,+)-type amino acid transport protein) (D2h) 3.311 12 PNPH_HUMAN Purine nucleoside phosphorylase (PNP) (EC 2.4.2.1) (Inosine phosphorylase) 3.311 5 MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (EC 2.4.2.28) (5'-methylthioadenosine phosphorylase) (MTA phosphorylase) (MTAPase) 2.945 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)] 2.675 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) 2.648 7 CHIT1_HUMAN Chitotriosidase-1 (EC 3.2.1.14) (Chitinase-1) 2.517 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] 2.375 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 2.375 6 TBB2_HUMAN nil 2.375 2 TBA6_HUMAN nil 2.375 6 TBB1_HUMAN Tubulin beta-1 chain 2.375 2 TBB4_HUMAN Tubulin beta-4 chain (Tubulin 5 beta) 2.375 2 TBB3_HUMAN Tubulin beta-3 chain (Tubulin beta-III) (Tubulin beta-4 chain) 2.375 2 TBAK_HUMAN nil 2.375 2 TBA3_HUMAN nil 2.375 2 TBA2_HUMAN nil 2.375 2 TBA1_HUMAN nil 2.375 2 TBA8_HUMAN Tubulin alpha-8 chain (Alpha-tubulin 8) (Tubulin alpha chain-like 2) 2.375 2 TBB4Q_HUMAN Putative tubulin beta-4q chain 1.855 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)] 1.855 5 PAI1_HUMAN Plasminogen activator inhibitor 1 (PAI-1) (PAI) (Endothelial plasminogen activator inhibitor) (Serpin E1) 1.855 1 SPB5_HUMAN Serpin B5 (Peptidase inhibitor 5) (PI-5) (Maspin) 1.855 2 A1AT_HUMAN Alpha-1-antitrypsin (Alpha-1 protease inhibitor) (Alpha-1-antiproteinase) (Serpin A1) [Cleaved into: Short peptide from AAT (SPAAT)] 1.855 2 THBG_HUMAN Thyroxine-binding globulin (T4-binding globulin) (Serpin A7) 1.855 2 HEP2_HUMAN Heparin cofactor 2 (Heparin cofactor II) (HC-II) (Protease inhibitor leuserpin-2) (HLS2) (Serpin D1) 1.855 4 ANT3_HUMAN Antithrombin-III (ATIII) (Serpin C1) 1.855 17 CBG_HUMAN Corticosteroid-binding globulin (CBG) (Transcortin) (Serpin A6) 1.673 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 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) 1.346 4 HXK1_HUMAN Hexokinase-1 (EC 2.7.1.1) (Hexokinase type I) (HK I) (Brain form hexokinase) 1.346 1 HXK4_HUMAN Glucokinase (EC 2.7.1.2) (Hexokinase type IV) (HK IV) (Hexokinase-4) (HK4) (Hexokinase-D) 1.165 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) 1.165 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) 1.128 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) 1.128 5 FGF1_HUMAN Heparin-binding growth factor 1 (HBGF-1) (Acidic fibroblast growth factor) (aFGF) (Beta-endothelial cell growth factor) (ECGF-beta) 1.128 5 FGF2_HUMAN Heparin-binding growth factor 2 (HBGF-2) (Basic fibroblast growth factor) (BFGF) 1.083 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)] 1.083 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)] 1.083 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) 1.035 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) 0.867 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] 0.838 1 SFTPD_HUMAN Pulmonary surfactant-associated protein D (SP-D) (PSP-D) (Lung surfactant protein D) (Collectin-7) 0.838 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) 0.838 1 CD248_HUMAN Endosialin (Tumor endothelial marker 1) (CD antigen CD248) 0.838 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) 0.774 1 ACADS_HUMAN Short-chain specific acyl-CoA dehydrogenase, mitochondrial (SCAD) (EC 1.3.99.2) (Butyryl-CoA dehydrogenase) 0.774 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) 0.774 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) 0.774 2 ACADM_HUMAN Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (MCAD) (EC 1.3.99.3) 0.774 2 IVD_HUMAN Isovaleryl-CoA dehydrogenase, mitochondrial (IVD) (EC 1.3.99.10) 0.774 2 GCDH_HUMAN Glutaryl-CoA dehydrogenase, mitochondrial (GCD) (EC 1.3.99.7) 0.763 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 0.763 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 0.763 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) 0.763 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) 0.763 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) 0.763 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) 0.763 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 0.763 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) 0.763 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) 0.763 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 0.748 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) 0.664 4 NMNA3_HUMAN Nicotinamide mononucleotide adenylyltransferase 3 (NMN adenylyltransferase 3) (Pyridine nucleotide adenylyltransferase 3) (PNAT-3) (EC 2.7.7.1) (Nicotinate-nucleotide adenylyltransferase 3) (NaMN adenylyltransferase 3) (EC 2.7.7.18) 0.664 3 NMNA1_HUMAN Nicotinamide mononucleotide adenylyltransferase 1 (NMN adenylyltransferase 1) (EC 2.7.7.1) (Nicotinate-nucleotide adenylyltransferase 1) (NaMN adenylyltransferase 1) (EC 2.7.7.18) 0.664 1 PCY1B_HUMAN Choline-phosphate cytidylyltransferase B (EC 2.7.7.15) (Phosphorylcholine transferase B) (CTP:phosphocholine cytidylyltransferase B) (CCT B) (CT B) (CCT-beta) 0.664 1 PCY1A_HUMAN Choline-phosphate cytidylyltransferase A (EC 2.7.7.15) (Phosphorylcholine transferase A) (CTP:phosphocholine cytidylyltransferase A) (CCT A) (CT A) (CCT-alpha) 0.541 1 FCL_HUMAN GDP-L-fucose synthase (EC 1.1.1.271) (Protein FX) (Red cell NADP(H)-binding protein) (GDP-4-keto-6-deoxy-D-mannose-3,5-epimerase-4-reductase) (Short-chain dehydrogenase/reductase family 4E member 1) 0.541 1 GMDS_HUMAN GDP-mannose 4,6 dehydratase (EC 4.2.1.47) (GDP-D-mannose dehydratase) (GMD) 0.541 6 GALE_HUMAN UDP-glucose 4-epimerase (EC 5.1.3.2) (UDP-galactose 4-epimerase) (Galactowaldenase) 0.508 1 O14756_HUMAN nil 0.508 1 RDH13_HUMAN Retinol dehydrogenase 13 (EC 1.1.1.-) 0.508 1 PECR_HUMAN Peroxisomal trans-2-enoyl-CoA reductase (TERP) (EC 1.3.1.38) (HPDHase) (pVI-ARL) (2,4-dienoyl-CoA reductase-related protein) (DCR-RP) 0.508 1 DHRS3_HUMAN Short-chain dehydrogenase/reductase 3 (EC 1.1.1.300) (Retinal short-chain dehydrogenase/reductase 1) (retSDR1) (DD83.1) 0.508 1 BDH_HUMAN D-beta-hydroxybutyrate dehydrogenase, mitochondrial (BDH) (EC 1.1.1.30) (3-hydroxybutyrate dehydrogenase) 0.508 1 DHB2_HUMAN Estradiol 17-beta-dehydrogenase 2 (EC 1.1.1.62) (Testosterone 17-beta-dehydrogenase) (EC 1.1.1.63) (Microsomal 17-beta-hydroxysteroid dehydrogenase) (17-beta-hydroxysteroid dehydrogenase type 2) (17-beta-HSD 2) (20 alpha-hydroxysteroid dehydrogenase) (20-alpha-HSD) (E2DH) 0.508 1 RDH12_HUMAN Retinol dehydrogenase 12 (EC 1.1.1.-) (All-trans and 9-cis retinol dehydrogenase) 0.508 2 DHR11_HUMAN Dehydrogenase/reductase SDR family member 11 (EC 1.-.-.-) 0.508 1 DHB3_HUMAN Testosterone 17-beta-dehydrogenase 3 (EC 1.1.1.64) (Testicular 17-beta-hydroxysteroid dehydrogenase) (17-beta-hydroxysteroid dehydrogenase type 3) (17-beta-HSD 3) 0.508 2 RDH1_HUMAN 11-cis retinol dehydrogenase (11-cis RDH) (EC 1.1.1.105) 0.508 1 DHRS8_HUMAN nil 0.508 1 RDH11_HUMAN Retinol dehydrogenase 11 (EC 1.1.1.-) (Retinal reductase 1) (RalR1) (Prostate short-chain dehydrogenase/reductase 1) (Androgen-regulated short-chain dehydrogenase/reductase 1) (HCV core-binding protein HCBP12) 0.508 1 DECR_HUMAN 2,4-dienoyl-CoA reductase, mitochondrial (EC 1.3.1.34) (2,4-dienoyl-CoA reductase [NADPH]) (4-enoyl-CoA reductase [NADPH]) 0.508 1 Q9NYR8_HUMAN nil 0.508 1 DHB7_HUMAN 3-keto-steroid reductase (EC 1.1.1.270) (Estradiol 17-beta-dehydrogenase 7) (EC 1.1.1.62) (17-beta-hydroxysteroid dehydrogenase 7) (17-beta-HSD 7) 0.508 1 SPRE_HUMAN Sepiapterin reductase (SPR) (EC 1.1.1.153) 0.508 4 DHI1_HUMAN Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) (11-beta-hydroxysteroid dehydrogenase 1) (11-beta-HSD1) (11-DH) 0.508 1 PGDH_HUMAN 15-hydroxyprostaglandin dehydrogenase [NAD+] (15-PGDH) (EC 1.1.1.141) (Prostaglandin dehydrogenase 1) 0.508 1 RDH14_HUMAN Retinol dehydrogenase 14 (EC 1.1.1.-) (Alcohol dehydrogenase PAN2) 0.508 3 HCD2_HUMAN 3-hydroxyacyl-CoA dehydrogenase type-2 (EC 1.1.1.35) (3-hydroxyacyl-CoA dehydrogenase type II) (Type II HADH) (3-hydroxy-2-methylbutyryl-CoA dehydrogenase) (EC 1.1.1.178) (17-beta-hydroxysteroid dehydrogenase 10) (17-beta-HSD 10) (Mitochondrial ribonuclease P protein 2) (Mitochondrial RNase P protein 2) (Endoplasmic reticulum-associated amyloid beta-peptide-binding protein) (Short-chain type dehydrogenase/reductase XH98G2) 0.508 1 DHRS4_HUMAN Dehydrogenase/reductase SDR family member 4 (EC 1.1.1.184) (Short-chain dehydrogenase/reductase family member 4) (NADPH-dependent carbonyl reductase/NADP-retinol dehydrogenase) (PHCR) (CR) (Peroxisomal short-chain alcohol dehydrogenase) (PSCD) (NADPH-dependent retinol dehydrogenase/reductase) (NRDR) (humNRDR) (SCAD-SRL) 0.508 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)] #### component 41: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.61 175 SUB288 C-F 0.603 176 SUB24 >= 1 F 0.309 88 SUB365 C(~F)(:C) 0.184 243 SUB759 Cc1c(N)cccc1 0.107 39 SUB827 OC1C(N)CCCC1 0.097 37 SUB116 >= 1 any ring size 3 0.093 279 SUB822 CC1C(N)CCCC1 0.082 20 SUB764 Oc1c(N)cccc1 0.07 43 SUB544 O-C:C-N 0.055 44 SUB783 OC1CCC(O)CC1 0.051 84 SUB804 OC1CC(O)CCC1 0.012 67 SUB626 O=C-C:C-O # positive weight on protein domain 0.492 1 PF08070 DTHCT (NUC029), region 0.492 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.492 1 PF00204 DNA gyrase B 0.196 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.176 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.176 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.113 1 PF01735 Lysophospholipase catalytic domain 0.093 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.09 1 PF00576 HIUase/Transthyretin family 0.09 2 PF00989 PAS fold 0.08 2 PF00191 Annexin 0.073 3 PF00102 Protein-tyrosine phosphatase 0.072 3 PF00027 Cyclic nucleotide-binding domain 0.072 4 PF00689 Cation transporting ATPase, C-terminus 0.072 4 PF00690 Cation transporter/ATPase, N-terminus 0.071 4 PF00194 Eukaryotic-type carbonic anhydrase 0.071 1 PF02155 Glucocorticoid receptor 0.07 1 PF03073 TspO/MBR family 0.066 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.063 5 PF00122 E1-E2 ATPase 0.062 1 PF02166 Androgen receptor 0.061 29 PF00520 Ion transport protein 0.061 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.055 1 PF00303 Thymidylate synthase 0.054 1 PF00317 Ribonucleotide reductase, all-alpha domain 0.054 1 PF03477 ATP cone domain 0.054 6 PF00702 haloacid dehalogenase-like hydrolase 0.054 1 PF02867 Ribonucleotide reductase, barrel domain 0.053 8 PF00079 Serpin (serine protease inhibitor), 0.053 1 PF02823 ATP synthase, Delta/Epsilon chain, beta-sandwich domain 0.046 1 PF00146 NADH dehydrogenase 0.045 2 PF01180 Dihydroorotate dehydrogenase 0.042 2 PF02214 K+ channel tetramerisation domain 0.041 6 PF00168 C2 domain 0.039 4 PF00757 Furin-like cysteine rich region 0.039 4 PF01030 Receptor L domain 0.035 1 PF08996 DNA Polymerase alpha zinc finger 0.035 1 PF03104 DNA polymerase family B, exonuclease domain 0.035 1 PF00136 DNA polymerase family B 0.033 4 PF03098 Animal haem peroxidase 0.032 6 PF00248 Aldo/keto reductase family 0.031 2 PF00493 MCM2/3/5 family 0.03 1 PF06387 D1 dopamine receptor-interacting protein (calcyon), 0.026 1 PF00201 UDP-glucoronosyl and UDP-glucosyl transferase 0.026 2 PF02544 3-oxo-5-alpha-steroid 4-dehydrogenase 0.023 1 PF05406 WGR domain 0.023 1 PF02877 Poly(ADP-ribose), polymerase, regulatory domain 0.023 1 PF00028 Cadherin domain 0.023 1 PF00533 BRCA1 C Terminus (BRCT), domain 0.023 1 PF00644 Poly(ADP-ribose), polymerase catalytic domain 0.023 1 PF08063 PADR1 (NUC008), domain 0.022 43 PF00069 Protein kinase domain 0.022 1 PF02460 Patched family 0.02 1 PF03062 MBOAT family 0.019 2 PF00654 Voltage gated chloride channel 0.017 1 PF12491 Apolipoprotein B100 C terminal 0.017 1 PF06448 Domain of Unknown Function (DUF1081), 0.016 3 PF02196 Raf-like Ras-binding domain 0.015 1 PF01731 Arylesterase 0.015 1 PF00489 Interleukin-6/G-CSF/MGF family 0.014 4 PF00229 TNF(Tumour Necrosis Factor), family 0.012 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.012 1 PF02180 Bcl-2 homology region 4 0.011 2 PF00645 Poly(ADP-ribose), polymerase and DNA-Ligase Zn-finger region 0.009 2 PF01347 Lipoprotein amino terminal region 0.007 9 PF10613 Ligated ion channel L-glutamate- and glycine-binding site 0.006 1 PF00554 Rel homology domain (RHD), 0.006 3 PF00058 Low-density lipoprotein receptor repeat class B 0.005 4 PF00042 Globin 0.005 2 PF00406 Adenylate kinase 0.004 1 PF09396 Thrombin light chain 0.004 2 PF01017 STAT protein, all-alpha domain 0.004 2 PF01391 Collagen triple helix repeat (20 copies), 0.004 2 PF00432 Prenyltransferase and squalene oxidase repeat 0.004 2 PF02865 STAT protein, protein interaction domain 0.004 3 PF08403 Amino acid permease N-terminal 0.004 2 PF02864 STAT protein, DNA binding domain 0.003 1 PF01596 O-methyltransferase 0.003 5 PF00071 Ras family 0.003 2 PF01061 ABC-2 type transporter 0.003 1 PF00821 Phosphoenolpyruvate carboxykinase 0.002 3 PF00656 Caspase domain 0.002 3 PF01433 Peptidase family M1 0.001 10 PF00130 Phorbol esters/diacylglycerol binding domain (C1 domain), 0.001 2 PF00341 Platelet-derived growth factor (PDGF), 0.001 2 PF00930 Dipeptidyl peptidase IV (DPP IV), N-terminal region # high scoring drugs 7.638 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 7.638 2 5379 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 6.94 1 4583 oxacin 6.94 1 149096 OFLOXACIN 6.343 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 5.876 1 1543 6-fluoro-3-methyl-2-(4-phenylphenyl)quinoline-4-carboxylic acid 5.876 5 60149 1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one 5.876 1 4630909 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one 5.876 2 151166 2-[2-(2-chloro-6-fluoro-anilino)-5-methyl-phenyl]acetic acid 5.876 7 3380 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one 5.876 1 448573 5-fluoro-N-(2-sulfanylethyl)-1H-indole-2-carboxamide 5.876 1 4999 7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepine-2-thione 5.876 1 123631 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine 5.876 1 3033621 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile 5.876 1 1548972 (E,3S,5R)-7-[3-(4-fluorophenyl)-1-isopropyl-indol-2-yl]-3,5-dihydroxy-hept-6-enoic acid 5.876 1 448238 3-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-4-(5-fluoro-1-methyl-indol-3-yl)pyrrole-2,5-dione 5.876 9 4192 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine 5.876 1 5494425 idone 6 5.876 1 3369 7-chloro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one 5.876 2 208908 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine 5.876 9 3393 7-chloro-1-(2-diethylaminoethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one 5.876 1 447725 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(4-piperidyl)-3,4-dihydroquinolin-2-one 5.688 1 4310 10-[3-(trifluoromethyl)phenyl]phenoxazine-4,6-dicarboxylic acid 5.674 2 43815 (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine 5.629 1 60464 5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid 5.629 2 2764 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 5.314 1 6852220 (2R)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3R)-tetrahydrofuran-3-yl]oxy-phenyl]acetic acid 5.134 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 5.134 4 3059 5-(2,4-difluorophenyl)-2-hydroxy-benzoic acid 5.07 1 160024 (2S,4S)-6-fluoro-2',5'-dioxo-spiro[chromane-4,4'-imidazolidine]-2-carboxamide 5.07 1 446156 (E,3R,5S)-7-[4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl]-3,5-dihydroxy-hept-6-enoic acid 5.07 1 446242 4-sulfamoyl-N-[(3,4,5-trifluorophenyl)methyl]benzamide 5.07 1 4290 N-[(2-fluorophenyl)methyl]-4-sulfamoyl-benzamide 5.07 1 71301 1-(6-fluorochroman-2-yl)-2-[[2-(6-fluorochroman-2-yl)-2-hydroxy-ethyl]amino]ethanol 5.07 1 446240 4-sulfamoyl-N-[(2,3,4-trifluorophenyl)methyl]benzamide 5.07 1 3396 8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one 5.07 4 16362 3-[1-[4,4-bis(4-fluorophenyl)butyl]-4-piperidyl]-1H-benzimidazol-2-one 5.07 1 449157 (2S,4R)-6-fluoro-2',5'-dioxo-spiro[chromane-4,4'-imidazolidine]-2-carboxamide 5.07 10 5352 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylene]inden-1-yl]acetic acid 5.07 3 56069 (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-propanamide 5.07 3 3394 2-(3-fluoro-4-phenyl-phenyl)propanoic acid 5.07 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 5.07 1 337359 (4S)-6-fluorospiro[chromane-4,5'-imidazolidine]-2',4'-dione 5.07 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 5.07 1 657081 2,3,5,6-tetrafluoro-4-methoxy-benzamide 5.07 1 146570 (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile 5.07 1 4369359 (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one 5.07 1 5287728 N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxyphenyl)methylamino]piperidine-1-sulfonamide 5.07 1 446241 4-sulfamoyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide 5.07 4 941361 1-[bis(4-fluorophenyl)methyl]-4-[(E)-cinnamyl]piperazine 5.07 1 1949 [4-[6-[allyl(methyl)amino]hexoxy]-2-fluoro-phenyl]-(4-bromophenyl)methanone 5.07 1 5288238 3-(4-fluorophenyl)-1-hydroxy-2-(4-pyridyl)pyrrolo[3,2-b]pyridine 5.07 1 5164 4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidin-2-amine 5.07 1 4288 N-[(2,6-difluorophenyl)methyl]-4-sulfamoyl-benzamide 5.07 1 446275 3,5-difluorobenzenesulfonamide 5.07 2 54385 (3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenyl-piperidine-4-carboxylic acid 5.07 3 150311 (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-(4-hydroxyphenyl)azetidin-2-one 5.07 1 446274 2,6-difluorobenzenesulfonamide 5.07 1 3365 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol 5.07 1 3168 3-[1-[4-(4-fluorophenyl)-4-oxo-butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one 5.07 1 33887 N2,N4-diallyl-6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine 5.07 1 448024 [[4-[2-(benzotriazol-1-yl)-2-(3,4-difluorophenyl)-3-[4-[difluoro(phosphono)methyl]phenyl]propyl]phenyl]-difluoro-methyl]phosphonic acid 5.07 1 5289110 N4,N6-bis[(4-fluoro-3-methyl-phenyl)methyl]pyrimidine-4,6-dicarboxamide 5.07 3 2247 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidyl]benzimidazol-2-amine 5.07 1 446239 N-[(2,5-difluorophenyl)methyl]-4-sulfamoyl-benzamide 5.07 1 445770 N-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-sulfamoyl-benzamide 5.07 1 120231 4-fluorobenzenesulfonamide 5.07 1 446237 N-[(4-fluorophenyl)methyl]-4-sulfamoyl-benzamide 5.07 5 60663 [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] 2-methoxyacetate 5.07 3 3559 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)butan-1-one 5.07 1 446238 N-[(2,4-difluorophenyl)methyl]-4-sulfamoyl-benzamide 5.07 1 2771 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile 4.931 1 4539 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 4.931 1 3373 ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate 4.931 1 448889 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-8-methyl-1H-quinazolin-4-one 4.931 1 448535 5-bromo-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluoro-2-(2-fluoro-4-iodo-anilino)benzamide 4.931 1 3948 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 4.931 2 51081 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 4.931 2 5329102 N-(2-diethylaminoethyl)-5-[(Z)-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide 4.931 1 5724 2-[3-[(4-bromo-2-fluoro-phenyl)methyl]-7-chloro-2,4-dioxo-quinazolin-1-yl]acetic acid 4.823 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 4.593 1 5289514 4-(4-fluorophenyl)-5-(3-isopropyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxazole 4.433 1 447994 5-[2-fluoro-5-[(E)-3-(3-hydroxy-2-methoxycarbonyl-phenoxy)prop-1-enyl]phenyl]isoxazole-3-carboxylic acid 4.422 1 4046 [2,8-bis(trifluoromethyl)-4-quinolyl]-(2-piperidyl)methanol 4.422 2 4493 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione 4.422 2 31640 7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one 4.422 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 4.422 1 3397 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide 4.284 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 4.175 1 60921 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-imidazole-4-carboxamide 4.125 1 3229 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid 4.125 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 4.125 1 5289179 [2-amino-6-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-3-yl]-phenyl-methanone 4.125 17 60823 (3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid 4.125 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 4.125 1 447371 N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]acetamide 4.083 3 4679 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole 4.04 1 3356 N-(2-piperidylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide 3.944 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 3.615 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 # high scoring proteins 59.219 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 6.85 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 6.008 4 RIR1_HUMAN Ribonucleoside-diphosphate reductase large subunit (EC 1.17.4.1) (Ribonucleoside-diphosphate reductase subunit M1) (Ribonucleotide reductase large subunit) 4.809 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)] 4.547 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 4.547 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 4.547 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) 4.445 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) 4.295 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) 4.295 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) 3.854 2 DPOLA_HUMAN DNA polymerase alpha catalytic subunit (EC 2.7.7.7) (DNA polymerase alpha catalytic subunit p180) 3.413 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 3.281 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 3.212 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 2.99 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 2.99 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) 2.99 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 2.888 1 GLRA3_HUMAN Glycine receptor subunit alpha-3 2.888 7 GBRA5_HUMAN Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A) receptor subunit alpha-5) 2.888 8 GBRA3_HUMAN Gamma-aminobutyric acid receptor subunit alpha-3 (GABA(A) receptor subunit alpha-3) 2.888 18 ACHA2_HUMAN Neuronal acetylcholine receptor subunit alpha-2 2.888 4 GBRB3_HUMAN Gamma-aminobutyric acid receptor subunit beta-3 (GABA(A) receptor subunit beta-3) 2.888 7 GBRA4_HUMAN Gamma-aminobutyric acid receptor subunit alpha-4 (GABA(A) receptor subunit alpha-4) 2.888 46 GBRA1_HUMAN Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) receptor subunit alpha-1) 2.888 4 GBRB1_HUMAN Gamma-aminobutyric acid receptor subunit beta-1 (GABA(A) receptor subunit beta-1) 2.888 2 ACHA7_HUMAN Neuronal acetylcholine receptor subunit alpha-7 2.888 1 ACHB2_HUMAN Neuronal acetylcholine receptor subunit beta-2 2.888 6 ACH10_HUMAN Neuronal acetylcholine receptor subunit alpha-10 (Nicotinic acetylcholine receptor subunit alpha-10) (NACHR alpha-10) 2.888 7 GBRA6_HUMAN Gamma-aminobutyric acid receptor subunit alpha-6 (GABA(A) receptor subunit alpha-6) 2.888 2 ACHA4_HUMAN Neuronal acetylcholine receptor subunit alpha-4 2.888 4 GBRB2_HUMAN Gamma-aminobutyric acid receptor subunit beta-2 (GABA(A) receptor subunit beta-2) 2.888 10 GBRA2_HUMAN Gamma-aminobutyric acid receptor subunit alpha-2 (GABA(A) receptor subunit alpha-2) 2.888 1 GLRB_HUMAN Glycine receptor subunit beta (Glycine receptor 58 kDa subunit) 2.888 1 ACHA9_HUMAN Neuronal acetylcholine receptor subunit alpha-9 (Nicotinic acetylcholine receptor subunit alpha-9) (NACHR alpha-9) 2.888 1 GBRR1_HUMAN Gamma-aminobutyric acid receptor subunit rho-1 (GABA(A) receptor subunit rho-1) 2.888 9 GLRA1_HUMAN Glycine receptor subunit alpha-1 (Glycine receptor 48 kDa subunit) (Glycine receptor strychnine-binding subunit) 2.888 2 GLRA2_HUMAN Glycine receptor subunit alpha-2 2.564 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 2.534 19 BZRP_HUMAN nil 2.391 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 2.225 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 2.034 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 2.034 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) 1.98 13 TYSY_HUMAN Thymidylate synthase (TSase) (TS) (EC 2.1.1.45) 1.882 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) 1.871 6 ATPD_HUMAN ATP synthase subunit delta, mitochondrial (F-ATPase delta subunit) 1.632 7 NU1M_HUMAN NADH-ubiquinone oxidoreductase chain 1 (EC 1.6.5.3) (NADH dehydrogenase subunit 1) 1.478 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) 1.478 36 PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) (Protein-tyrosine phosphatase 1B) (PTP-1B) 1.478 1 PTN4_HUMAN Tyrosine-protein phosphatase non-receptor type 4 (EC 3.1.3.48) (Protein-tyrosine phosphatase MEG1) (PTPase-MEG1) (MEG) 1.435 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) 1.435 1 KCNC4_HUMAN Potassium voltage-gated channel subfamily C member 4 (Voltage-gated potassium channel subunit Kv3.4) (KSHIIIC) 1.428 1 APOB_HUMAN Apolipoprotein B-100 (Apo B-100) [Cleaved into: Apolipoprotein B-48 (Apo B-48)] 1.36 1 INSR_HUMAN Insulin receptor (IR) (EC 2.7.10.1) (CD antigen CD220) [Cleaved into: Insulin receptor subunit alpha, Insulin receptor subunit beta] 1.36 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) 1.36 5 EGFR_HUMAN Epidermal growth factor receptor (EC 2.7.10.1) (Receptor tyrosine-protein kinase erbB-1) (Proto-oncogene c-ErbB-1) 1.36 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] 1.22 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) 1.22 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 1.22 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 1.22 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 1.075 9 PYRD_HUMAN Dihydroorotate dehydrogenase, mitochondrial (DHOdehase) (EC 1.3.5.2) (Dihydroorotate oxidase) 1.023 4 D1IP_HUMAN nil 1.019 2 DPYD_HUMAN Dihydropyrimidine dehydrogenase [NADP+] (DHPDHase) (DPD) (EC 1.3.1.2) (Dihydrouracil dehydrogenase) (Dihydrothymine dehydrogenase) 0.951 1 AT8A1_HUMAN Probable phospholipid-transporting ATPase IA (EC 3.6.3.1) (Chromaffin granule ATPase II) (ATPase class I type 8A member 1) 0.879 1 UDB28_HUMAN UDP-glucuronosyltransferase 2B28 (UDPGT 2B28) (EC 2.4.1.17) 0.754 5 BCL2_HUMAN Apoptosis regulator Bcl-2 0.74 1 RET_HUMAN Proto-oncogene tyrosine-protein kinase receptor Ret (EC 2.7.10.1) (Proto-oncogene c-Ret) (Cadherin family member 12) 0.718 2 HYES_HUMAN Epoxide hydrolase 2 (EC 3.3.2.10) (Soluble epoxide hydrolase) (SEH) (Epoxide hydratase) (Cytosolic epoxide hydrolase) (CEH) 0.718 3 PLPP_HUMAN Pyridoxal phosphate phosphatase (PLP phosphatase) (EC 3.1.3.74) 0.707 1 MCM6_HUMAN DNA replication licensing factor MCM6 (p105MCM) 0.707 1 MCM7_HUMAN DNA replication licensing factor MCM7 (CDC47 homolog) (P1.1-MCM3) 0.692 1 NPCL1_HUMAN Niemann-Pick C1-like protein 1 0.656 1 KPCB_HUMAN Protein kinase C beta type (PKC-beta) (PKC-B) (EC 2.7.11.13) 0.656 2 KPCA_HUMAN Protein kinase C alpha type (PKC-alpha) (PKC-A) (EC 2.7.11.13) 0.624 2 SOAT1_HUMAN Sterol O-acyltransferase 1 (EC 2.3.1.26) (Cholesterol acyltransferase 1) (Acyl-coenzyme A:cholesterol acyltransferase 1) (ACAT-1) 0.592 1 SPB5_HUMAN Serpin B5 (Peptidase inhibitor 5) (PI-5) (Maspin) 0.592 2 THBG_HUMAN Thyroxine-binding globulin (T4-binding globulin) (Serpin A7) 0.592 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)] 0.592 2 HEP2_HUMAN Heparin cofactor 2 (Heparin cofactor II) (HC-II) (Protease inhibitor leuserpin-2) (HLS2) (Serpin D1) 0.592 4 ANT3_HUMAN Antithrombin-III (ATIII) (Serpin C1) 0.592 2 A1AT_HUMAN Alpha-1-antitrypsin (Alpha-1 protease inhibitor) (Alpha-1-antiproteinase) (Serpin A1) [Cleaved into: Short peptide from AAT (SPAAT)] 0.592 17 CBG_HUMAN Corticosteroid-binding globulin (CBG) (Transcortin) (Serpin A6) 0.592 5 PAI1_HUMAN Plasminogen activator inhibitor 1 (PAI-1) (PAI) (Endothelial plasminogen activator inhibitor) (Serpin E1) 0.56 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) 0.56 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) 0.518 1 Q8N3E9_HUMAN nil 0.518 1 Q15111_HUMAN nil 0.518 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) 0.496 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 0.496 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) 0.496 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 0.496 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) 0.442 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) 0.433 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) 0.369 13 ALDR_HUMAN Aldose reductase (AR) (EC 1.1.1.21) (Aldehyde reductase) (Aldo-keto reductase family 1 member B1) 0.369 1 AK1C4_HUMAN Aldo-keto reductase family 1 member C4 (EC 1.1.1.-) (Chlordecone reductase) (CDR) (EC 1.1.1.225) (3-alpha-hydroxysteroid dehydrogenase type I) (EC 1.1.1.50) (3-alpha-HSD1) (Dihydrodiol dehydrogenase 4) (DD-4) (DD4) (HAKRA) 0.369 9 AK1C3_HUMAN Aldo-keto reductase family 1 member C3 (EC 1.-.-.-) (Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase) (EC 1.3.1.20) (3-alpha-hydroxysteroid dehydrogenase type 2) (3-alpha-HSD type 2) (EC 1.1.1.213) (3-alpha-HSD type II, brain) (Testosterone 17-beta-dehydrogenase 5) (EC 1.1.1.63) (EC 1.1.1.64) (17-beta-hydroxysteroid dehydrogenase type 5) (17-beta-HSD 5) (Prostaglandin F synthase) (PGFS) (EC 1.1.1.188) (Indanol dehydrogenase) (EC 1.1.1.112) (Dihydrodiol dehydrogenase type I) (Dihydrodiol dehydrogenase 3) (DD-3) (DD3) (Chlordecone reductase homolog HAKRb) (HA1753) 0.369 3 AK1C1_HUMAN Aldo-keto reductase family 1 member C1 (EC 1.1.1.-) (20-alpha-hydroxysteroid dehydrogenase) (20-alpha-HSD) (EC 1.1.1.149) (Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase) (EC 1.3.1.20) (Indanol dehydrogenase) (EC 1.1.1.112) (Dihydrodiol dehydrogenase 1/2) (DD1/DD2) (Chlordecone reductase homolog HAKRC) (High-affinity hepatic bile acid-binding protein) (HBAB) 0.369 2 GSH0_HUMAN Glutamate--cysteine ligase regulatory subunit (Gamma-glutamylcysteine synthetase regulatory subunit) (Gamma-ECS regulatory subunit) (GCS light chain) (Glutamate--cysteine ligase modifier subunit) #### component 42: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.571 567 SUB454 N(-C)(=C) 0.436 574 SUB443 C(-C)(=N) 0.417 433 SUB432 C(-C)(-C)(=N) 0.398 528 SUB539 N=C-C-C 0.314 637 SUB419 C=N 0.2 475 SUB556 N=C-C=C 0.086 478 SUB359 C(~C)(:N) 0.04 459 SUB397 N(~C)(:C) 0.037 430 SUB483 C:N-C:C 0.029 429 SUB507 C-C:N:C 0.029 429 SUB473 C:N:C-C 0.013 443 SUB404 N(:C)(:C) # positive weight on protein domain 0.386 1 PF03073 TspO/MBR family 0.285 43 PF00069 Protein kinase domain 0.264 1 PF00186 Dihydrofolate reductase 0.244 2 PF01048 Phosphorylase superfamily 0.182 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.137 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.118 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.1 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.1 12 PF03953 Tubulin C-terminal domain 0.097 5 PF00571 CBS domain 0.086 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.086 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.073 4 PF00962 Adenosine/AMP deaminase 0.065 2 PF01126 Heme oxygenase 0.059 3 PF01590 GAF domain 0.037 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.037 3 PF00156 Phosphoribosyl transferase domain 0.036 18 PF00017 SH2 domain 0.034 4 PF00042 Globin 0.03 9 PF00107 Zinc-binding dehydrogenase 0.028 11 PF00018 SH3 domain 0.026 6 PF00858 Amiloride-sensitive sodium channel 0.024 16 PF00282 Pyridoxal-dependent decarboxylase conserved domain 0.022 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.017 5 PF00343 Carbohydrate phosphorylase 0.016 3 PF02737 3-hydroxyacyl-CoA dehydrogenase, NAD binding domain 0.016 3 PF00725 3-hydroxyacyl-CoA dehydrogenase, C-terminal domain 0.015 1 PF02267 ADP-ribosyl cyclase 0.012 28 PF00106 short chain dehydrogenase 0.009 2 PF08919 F-actin binding 0.005 13 PF00005 ABC transporter 0.002 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.001 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.001 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.001 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain # high scoring drugs 4.093 2 5509 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid 4.093 1 1935 1,2,3,4-tetrahydroacridin-9-amine 4.093 0 60654 asetron 4.093 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 4.093 3 4893 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2-furyl)methanone 4.093 1 449096 4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid 4.093 6 34756 [(3S)-3-amino-4-hydroxy-4-oxo-butyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-methyl-sulfonium 4.093 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 4.093 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 4.093 1 5289110 N4,N6-bis[(4-fluoro-3-methyl-phenyl)methyl]pyrimidine-4,6-dicarboxamide 4.093 2 3826 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid 4.093 0 10214 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl sulfo hydrogen phosphate 4.093 1 132706 5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine 4.093 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 4.093 1 5289111 N4,N6-bis(3-pyridylmethyl)pyrimidine-4,6-dicarboxamide 4.093 2 3114 4-(diisopropylamino)-2-phenyl-2-(2-pyridyl)butanamide 4.093 1 176870 N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine 4.093 1 6834 3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine 4.093 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 4.093 1 16133850 IPARATIDE 4.093 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 4.093 1 4369524 5-(4,4-dimethyl-2-thioxo-1H-3,1-benzoxazin-6-yl)-1-methyl-pyrrole-2-carbonitrile 4.093 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 4.093 1 446795 [(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 4.093 1 124087 loratadine 4.093 1 445940 1-[(2-amino-7H-purin-6-yl)oxy]-3-methyl-butan-2-one 4.093 1 657095 3-(4-amino-1-tert-butyl-pyrazolo[3,4-d]pyrimidin-3-yl)phenol 4.093 1 657108 5-chloro-N-[2-[cyclopentyl(2-hydroxyethyl)amino]-2-oxo-ethyl]-1H-indole-2-carboxamide 4.093 2 5362391 5-[(E)-[3-pyridyl-[3-(trifluoromethyl)phenyl]methylene]amino]oxypentanoic acid 4.093 1 123631 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine 4.093 1 123619 5-chloro-2-(6-methyl-3-pyridyl)-3-(4-methylsulfonylphenyl)pyridine 4.093 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 4.093 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 4.093 2 119182 (2R,3R,4S,5R)-5-(6-amino-2-chloro-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol 4.093 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 4.093 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 4.093 1 439176 (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol 4.093 1 1543 6-fluoro-3-methyl-2-(4-phenylphenyl)quinoline-4-carboxylic acid 4.093 6 1054 4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol 4.093 1 446752 5-methyl-6-[(5-quinolylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 4.093 1 456214 (2R)-2-[[6-(3-chloroanilino)-9-isopropyl-purin-2-yl]amino]-3-methyl-butan-1-ol 4.093 1 40839 desine 4.093 1 657038 3-(4-chlorophenyl)quinoxaline-5-carboxamide 4.093 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 4.093 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 4.093 2 1053 [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridyl]methyl dihydrogen phosphate 4.093 1 7099 acridine-3,6-diamine 4.093 5 5381 ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyridine-3-carboxylate 4.093 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 4.093 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 4.093 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 4.093 1 5288238 3-(4-fluorophenyl)-1-hydroxy-2-(4-pyridyl)pyrrolo[3,2-b]pyridine 4.093 1 16130199 uvirtide 4.093 1 4680 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline 4.093 77 1051 (4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl dihydrogen phosphate 4.093 1 4369491 9-hydroxy-4-phenyl-6H-pyrrolo[3,4-c]carbazole-1,3-dione 4.093 1 5288108 (2R)-3-(1H-indol-3-yl)-2-[[4-(4-phenyl-1-piperidyl)phenyl]sulfonylamino]propanoic acid 4.093 2 1050 3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carbaldehyde 4.093 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 4.093 1 2350 4-[4-[(4-chlorophenyl)-(2-pyridyl)methoxy]-1-piperidyl]butanoic acid 4.093 1 16960 (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine 4.093 1 5735 [6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 4.093 1 6102812 2-[5-[3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propoxy]indol-1-yl]acetic acid 4.093 1 57469 1-isobutylimidazo[4,5-c]quinolin-4-amine 4.093 1 9547884 N'-[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]-N-hydroxy-formamidine 4.093 1 5327131 5-(3-bromophenyl)-N-(4-pyridylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine 4.093 1 1400 1-tert-butyl-3-(p-tolyl)pyrazolo[3,4-d]pyrimidin-4-amine 4.093 1 4369496 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide 4.093 1 168120 [(2R,3S,4R,5R)-5-(6-amino-8-bromo-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 4.093 2 5732 N,N-dimethyl-2-[6-methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-3-yl]acetamide 4.093 1 60817 2-amino-7-(3-pyridylmethyl)-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 4.093 1 5459373 1-[3-[6-(cyclopropylmethylamino)imidazo[2,1-f]pyridazin-3-yl]phenyl]ethanone 4.093 2 5329102 N-(2-diethylaminoethyl)-5-[(Z)-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide 4.093 1 446277 N-[(2S)-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide 4.093 2 5287975 [(2R,3S,4R,5R)-3,4-dihydroxy-5-(7H-purin-9-ium-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 4.093 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 4.093 3 1130 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol 4.093 1 446800 (3S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]-3-methyl-pentanoic acid 4.093 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 4.093 13 5288537 3-[18-(2-carboxyethyl)-8-ethyl-3,12,13,17-tetramethyl-7-vinyl-21,22-dihydroporphyrin-2-yl]propanoic acid 4.093 2 5288032 (4Z)-4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one 4.093 1 446276 N-[(2R)-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide 4.093 1 447873 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 4.093 1 5288697 3-(4-pyridyl)-3a,4-dihydroindeno[1,2-c]pyrazole 4.093 1 60780 orelbine 4.093 2 28864 uride 4.093 3 8549 (R)-(6-methoxy-4-quinolyl)-[(2S,5R)-5-vinylquinuclidin-2-yl]methanol 4.093 3 190 7H-purin-6-amine 4.093 5 8223 otamin 4.093 1 3961 [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol 4.093 1 592735 oloid mesylate 4.093 1 447959 3-[[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]amino]phenol 4.093 1 447199 (2S,3R,4S,5R)-2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 4.093 2 208908 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine 4.093 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 4.093 1 1372 2-(1-benzyl-5-methoxy-2-methyl-indol-3-yl)acetic acid 4.093 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 4.093 1 447958 4-(2,4-dimethylthiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine 4.093 1 8226 hylergonovine 4.093 1 114935 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid # high scoring proteins 14.7 19 BZRP_HUMAN nil 10.041 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 6.583 12 PNPH_HUMAN Purine nucleoside phosphorylase (PNP) (EC 2.4.2.1) (Inosine phosphorylase) 6.583 5 MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (EC 2.4.2.28) (5'-methylthioadenosine phosphorylase) (MTA phosphorylase) (MTAPase) 4.524 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 4.268 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 4.268 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 3.237 1 PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17) (EC 3.1.4.35) 3.237 2 PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) (Cyclic GMP-stimulated phosphodiesterase) (CGS-PDE) (cGSPDE) 3.237 10 PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE) 2.625 3 GMPR1_HUMAN GMP reductase 1 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 1) (Guanosine monophosphate reductase 1) 2.625 2 GMPR2_HUMAN GMP reductase 2 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 2) (Guanosine monophosphate reductase 2) 2.22 2 TBA2_HUMAN nil 2.22 2 TBA3_HUMAN nil 2.22 2 TBB3_HUMAN Tubulin beta-3 chain (Tubulin beta-III) (Tubulin beta-4 chain) 2.22 2 TBB4_HUMAN Tubulin beta-4 chain (Tubulin 5 beta) 2.22 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 2.22 2 TBAK_HUMAN nil 2.22 2 TBA6_HUMAN nil 2.22 2 TBA8_HUMAN Tubulin alpha-8 chain (Alpha-tubulin 8) (Tubulin alpha chain-like 2) 2.22 2 TBB4Q_HUMAN Putative tubulin beta-4q chain 2.22 6 TBB1_HUMAN Tubulin beta-1 chain 2.22 6 TBB2_HUMAN nil 2.22 2 TBA1_HUMAN nil 1.952 1 PDE4C_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4C (EC 3.1.4.17) (DPDE1) (PDE21) 1.952 17 PDE4B_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4B (EC 3.1.4.17) (DPDE4) (PDE32) 1.952 4 PDE4D_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4D (EC 3.1.4.17) (DPDE3) (PDE43) 1.952 2 PDE7A_HUMAN High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A (EC 3.1.4.17) (HCP1) (TM22) 1.952 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) 1.952 1 PDE9A_HUMAN High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (EC 3.1.4.35) 1.952 10 PDE4A_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4A (EC 3.1.4.17) (DPDE2) (PDE46) 1.952 7 PDE3A_HUMAN cGMP-inhibited 3',5'-cyclic phosphodiesterase A (EC 3.1.4.17) (Cyclic GMP-inhibited phosphodiesterase A) (CGI-PDE A) 1.952 2 PDE7B_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 7B (EC 3.1.4.17) 1.952 1 PDE1B_HUMAN Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (Cam-PDE 1B) (EC 3.1.4.17) (63 kDa Cam-PDE) 1.777 1 HMOX2_HUMAN Heme oxygenase 2 (HO-2) (EC 1.14.99.3) 1.777 6 HMOX1_HUMAN Heme oxygenase 1 (HO-1) (EC 1.14.99.3) 1.702 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) 1.702 5 MK03_HUMAN Mitogen-activated protein kinase 3 (MAP kinase 3) (MAPK 3) (EC 2.7.11.24) (Extracellular signal-regulated kinase 1) (ERK-1) (Insulin-stimulated MAP2 kinase) (Mitogen-activated protein kinase 1) (MAP kinase 1) (MAPK 1) (p44-ERK1) (ERT2) (MAP kinase isoform p44) (p44-MAPK) (Microtubule-associated protein 2 kinase) 1.702 6 CDC2_HUMAN Cell division control protein 2 homolog (EC 2.7.11.22) (EC 2.7.11.23) (p34 protein kinase) (Cyclin-dependent kinase 1) (CDK1) 1.702 2 KPCA_HUMAN Protein kinase C alpha type (PKC-alpha) (PKC-A) (EC 2.7.11.13) 1.702 2 MK12_HUMAN Mitogen-activated protein kinase 12 (MAP kinase 12) (MAPK 12) (EC 2.7.11.24) (Extracellular signal-regulated kinase 6) (ERK-6) (Stress-activated protein kinase 3) (Mitogen-activated protein kinase p38 gamma) (MAP kinase p38 gamma) 1.702 1 ACVL1_HUMAN Serine/threonine-protein kinase receptor R3 (SKR3) (EC 2.7.11.30) (Activin receptor-like kinase 1) (ALK-1) (TGF-B superfamily receptor type I) (TSR-I) 1.702 1 CLK1_HUMAN Dual specificity protein kinase CLK1 (EC 2.7.12.1) (CDC-like kinase 1) 1.702 2 CSK21_HUMAN Casein kinase II subunit alpha (CK II alpha) (EC 2.7.11.1) 1.702 5 PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (hPDK1) (EC 2.7.11.1) 1.702 1 AL2S7_HUMAN nil 1.702 6 O75100_HUMAN D-HSCDK2 1.702 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) 1.702 1 WEE1_HUMAN Wee1-like protein kinase (WEE1hu) (EC 2.7.10.2) (Wee1A kinase) 1.702 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) 1.702 6 CDK5_HUMAN Cell division protein kinase 5 (EC 2.7.11.22) (Cyclin-dependent kinase 5) (Tau protein kinase II catalytic subunit) (TPKII catalytic subunit) (Serine/threonine-protein kinase PSSALRE) 1.702 2 MAPK2_HUMAN MAP kinase-activated protein kinase 2 (MAPK-activated protein kinase 2) (MAPKAP kinase 2) (MAPKAPK-2) (MK2) (EC 2.7.11.1) 1.702 3 KPCT_HUMAN Protein kinase C theta type (EC 2.7.11.13) (nPKC-theta) 1.702 15 MK14_HUMAN Mitogen-activated protein kinase 14 (MAP kinase 14) (MAPK 14) (EC 2.7.11.24) (Mitogen-activated protein kinase p38 alpha) (MAP kinase p38 alpha) (Cytokine suppressive anti-inflammatory drug-binding protein) (CSAID-binding protein) (CSBP) (MAX-interacting protein 2) (MAP kinase MXI2) (SAPK2A) 1.702 1 CDK6_HUMAN Cell division protein kinase 6 (EC 2.7.11.22) (Serine/threonine-protein kinase PLSTIRE) 1.702 1 CSKP_HUMAN Peripheral plasma membrane protein CASK (hCASK) (EC 2.7.11.1) (Calcium/calmodulin-dependent serine protein kinase) (Protein lin-2 homolog) 1.702 1 MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 (MAP kinase kinase 7) (MAPKK 7) (EC 2.7.12.2) (MAPK/ERK kinase 7) (MEK 7) (JNK-activating kinase 2) (c-Jun N-terminal kinase kinase 2) (JNK kinase 2) (JNKK 2) 1.702 11 PIM1_HUMAN Proto-oncogene serine/threonine-protein kinase pim-1 (EC 2.7.11.1) 1.702 1 AMHR2_HUMAN Anti-Muellerian hormone type-2 receptor (EC 2.7.11.30) (Anti-Muellerian hormone type II receptor) (AMH type II receptor) (MIS type II receptor) (MISRII) (MRII) 1.702 9 GSK3B_HUMAN Glycogen synthase kinase-3 beta (GSK-3 beta) (EC 2.7.11.26) 1.702 1 MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (MAP kinase kinase 1) (MAPKK 1) (EC 2.7.12.2) (ERK activator kinase 1) (MAPK/ERK kinase 1) (MEK 1) 1.702 5 MK10_HUMAN Mitogen-activated protein kinase 10 (MAP kinase 10) (MAPK 10) (EC 2.7.11.24) (Stress-activated protein kinase JNK3) (c-Jun N-terminal kinase 3) (MAP kinase p49 3F12) 1.702 2 STK6_HUMAN Serine/threonine-protein kinase 6 (EC 2.7.11.1) (Aurora kinase A) (Serine/threonine-protein kinase aurora-A) (Serine/threonine-protein kinase 15) (Aurora/IPL1-related kinase 1) (Aurora-related kinase 1) (ARK-1) (hARK1) (Breast tumor-amplified kinase) 1.702 1 CDK9_HUMAN Cell division protein kinase 9 (EC 2.7.11.22) (EC 2.7.11.23) (Cyclin-dependent kinase 9) (Serine/threonine-protein kinase PITALRE) (Cell division cycle 2-like protein kinase 4) (C-2K) 1.702 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) 1.702 1 KPCB_HUMAN Protein kinase C beta type (PKC-beta) (PKC-B) (EC 2.7.11.13) 1.702 1 ARBK2_HUMAN Beta-adrenergic receptor kinase 2 (Beta-ARK-2) (EC 2.7.11.15) (G-protein-coupled receptor kinase 3) 1.702 3 AAPK1_HUMAN 5'-AMP-activated protein kinase catalytic subunit alpha-1 (AMPK subunit alpha-1) (EC 2.7.11.1) 1.702 36 CDK2_HUMAN Cell division protein kinase 2 (EC 2.7.11.22) (p33 protein kinase) 1.702 2 CDK4_HUMAN Cell division protein kinase 4 (EC 2.7.11.22) (Cyclin-dependent kinase 4) (PSK-J3) 1.702 2 MK01_HUMAN Mitogen-activated protein kinase 1 (MAP kinase 1) (MAPK 1) (EC 2.7.11.24) (Extracellular signal-regulated kinase 2) (ERK-2) (Mitogen-activated protein kinase 2) (MAP kinase 2) (MAPK 2) (MAP kinase isoform p42) (p42-MAPK) (ERT1) 1.702 1 ARBK1_HUMAN Beta-adrenergic receptor kinase 1 (Beta-ARK-1) (EC 2.7.11.15) (G-protein coupled receptor kinase 2) 1.702 2 DAPK1_HUMAN Death-associated protein kinase 1 (DAP kinase 1) (EC 2.7.11.1) 1.702 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) 1.702 2 CDK7_HUMAN Cell division protein kinase 7 (EC 2.7.11.22) (EC 2.7.11.23) (CDK-activating kinase) (CAK) (CAK1) (TFIIH basal transcription factor complex kinase subunit) (39 kDa protein kinase) (p39 Mo15) (STK1) 1.702 1 KC1G2_HUMAN Casein kinase I isoform gamma-2 (CKI-gamma 2) (EC 2.7.11.1) 1.702 1 CDK8_HUMAN Cell division protein kinase 8 (EC 2.7.11.22) (EC 2.7.11.23) (Cyclin-dependent kinase 8) (Mediator of RNA polymerase II transcription subunit CDK8) (Mediator complex subunit CDK8) (Protein kinase K35) 1.702 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) 1.702 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) 1.673 1 CLCKA_HUMAN Chloride channel protein ClC-Ka (Chloride channel Ka) (ClC-K1) 1.673 6 CBS_HUMAN Cystathionine beta-synthase (EC 4.2.1.22) (Serine sulfhydrase) (Beta-thionase) 1.673 1 CLCN2_HUMAN Chloride channel protein 2 (ClC-2) 1.499 4 GBRB3_HUMAN Gamma-aminobutyric acid receptor subunit beta-3 (GABA(A) receptor subunit beta-3) 1.499 10 GBRA2_HUMAN Gamma-aminobutyric acid receptor subunit alpha-2 (GABA(A) receptor subunit alpha-2) 1.499 9 GLRA1_HUMAN Glycine receptor subunit alpha-1 (Glycine receptor 48 kDa subunit) (Glycine receptor strychnine-binding subunit) 1.499 4 GBRB2_HUMAN Gamma-aminobutyric acid receptor subunit beta-2 (GABA(A) receptor subunit beta-2) 1.499 2 ACHA7_HUMAN Neuronal acetylcholine receptor subunit alpha-7 1.499 6 ACH10_HUMAN Neuronal acetylcholine receptor subunit alpha-10 (Nicotinic acetylcholine receptor subunit alpha-10) (NACHR alpha-10) 1.499 2 ACHA4_HUMAN Neuronal acetylcholine receptor subunit alpha-4 1.499 1 GBRR1_HUMAN Gamma-aminobutyric acid receptor subunit rho-1 (GABA(A) receptor subunit rho-1) 1.499 46 GBRA1_HUMAN Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) receptor subunit alpha-1) 1.499 7 GBRA6_HUMAN Gamma-aminobutyric acid receptor subunit alpha-6 (GABA(A) receptor subunit alpha-6) 1.499 7 GBRA5_HUMAN Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A) receptor subunit alpha-5) 1.499 1 ACHB2_HUMAN Neuronal acetylcholine receptor subunit beta-2 1.499 4 GBRB1_HUMAN Gamma-aminobutyric acid receptor subunit beta-1 (GABA(A) receptor subunit beta-1) 1.499 7 GBRA4_HUMAN Gamma-aminobutyric acid receptor subunit alpha-4 (GABA(A) receptor subunit alpha-4) 1.499 1 GLRB_HUMAN Glycine receptor subunit beta (Glycine receptor 58 kDa subunit) 1.499 2 GLRA2_HUMAN Glycine receptor subunit alpha-2 1.499 8 GBRA3_HUMAN Gamma-aminobutyric acid receptor subunit alpha-3 (GABA(A) receptor subunit alpha-3) 1.499 1 ACHA9_HUMAN Neuronal acetylcholine receptor subunit alpha-9 (Nicotinic acetylcholine receptor subunit alpha-9) (NACHR alpha-9) #### component 43: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.441 169 SUB592 Cl-C-C-C-C 0.44 171 SUB551 Cl-C-C-C 0.406 162 SUB363 C(~Cl)(:C) 0.393 159 SUB502 Cl-C:C-C 0.384 157 SUB599 Cl-C:C:C-C 0.372 156 SUB504 Cl-C:C-[#1] 0.066 198 SUB38 >= 1 Cl 0.042 194 SUB295 C-Cl 0.025 188 SUB343 C(~C)(~Cl) # positive weight on protein domain 0.557 1 PF03073 TspO/MBR family 0.392 4 PF00194 Eukaryotic-type carbonic anhydrase 0.293 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.293 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.281 3 PF08403 Amino acid permease N-terminal 0.241 2 PF02254 TrkA-N domain 0.241 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.125 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.108 9 PF00209 Sodium:neurotransmitter symporter family 0.102 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.096 14 PF00324 Amino acid permease 0.087 29 PF00520 Ion transport protein 0.06 11 PF00018 SH3 domain 0.058 43 PF00069 Protein kinase domain 0.054 4 PF00757 Furin-like cysteine rich region 0.054 4 PF01030 Receptor L domain 0.053 3 PF10565 N-methyl D-aspartate receptor 2B3 C-terminus 0.052 4 PF03098 Animal haem peroxidase 0.05 4 PF00690 Cation transporter/ATPase, N-terminus 0.05 4 PF00689 Cation transporting ATPase, C-terminus 0.046 18 PF00017 SH2 domain 0.045 1 PF00186 Dihydrofolate reductase 0.042 2 PF00305 Lipoxygenase 0.041 5 PF00122 E1-E2 ATPase 0.038 4 PF01477 PLAT/LH2 domain 0.036 10 PF00664 ABC transporter transmembrane region 0.035 8 PF06512 Sodium ion transport-associated 0.031 13 PF00005 ABC transporter 0.031 2 PF08919 F-actin binding 0.03 6 PF00702 haloacid dehalogenase-like hydrolase 0.03 2 PF00989 PAS fold 0.029 9 PF00497 Bacterial extracellular solute-binding proteins, family 3 0.028 7 PF01007 Inward rectifier potassium channel 0.027 20 PF00067 Cytochrome P450 0.025 3 PF02196 Raf-like Ras-binding domain 0.024 1 PF01734 Patatin-like phospholipase 0.024 1 PF03630 Fumble 0.024 1 PF00033 Cytochrome b(N-terminal), /b6/petB 0.024 1 PF02038 ATP1G1/PLM/MAT8 family 0.024 1 PF00032 Cytochrome b(C-terminal), /b6/petD 0.024 1 PF02060 Slow voltage-gated potassium channel 0.023 1 PF00243 Nerve growth factor family 0.023 1 PF00612 IQ calmodulin-binding motif 0.019 3 PF00027 Cyclic nucleotide-binding domain 0.018 1 PF01404 Ephrin receptor ligand binding domain 0.018 1 PF00536 SAM domain (Sterile alpha motif), 0.016 1 PF02877 Poly(ADP-ribose), polymerase, regulatory domain 0.016 1 PF00644 Poly(ADP-ribose), polymerase catalytic domain 0.016 1 PF00533 BRCA1 C Terminus (BRCT), domain 0.016 1 PF02888 Calmodulin binding domain 0.016 1 PF08063 PADR1 (NUC008), domain 0.016 1 PF03530 Calcium-activated SK potassium channel 0.016 1 PF05406 WGR domain 0.012 4 PF00042 Globin 0.011 5 PF00343 Carbohydrate phosphorylase 0.009 2 PF09279 Phosphoinositide-specific phospholipase C, efhand-like 0.009 2 PF00675 Insulinase (Peptidase family M16), 0.009 2 PF00388 Phosphatidylinositol-specific phospholipase C, X domain 0.009 2 PF05193 Peptidase M16 inactive domain 0.009 2 PF00387 Phosphatidylinositol-specific phospholipase C, Y domain 0.009 2 PF01582 TIR domain 0.008 2 PF02864 STAT protein, DNA binding domain 0.008 2 PF01017 STAT protein, all-alpha domain 0.008 1 PF06387 D1 dopamine receptor-interacting protein (calcyon), 0.008 2 PF02865 STAT protein, protein interaction domain 0.006 2 PF03520 KCNQ voltage-gated potassium channel 0.003 1 PF00976 Corticotropin ACTH domain 0.003 1 PF08035 Opioids neuropeptide 0.003 2 PF00645 Poly(ADP-ribose), polymerase and DNA-Ligase Zn-finger region 0.003 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.003 1 PF00576 HIUase/Transthyretin family 0.003 31 PF01094 Receptor family ligand binding region 0.002 13 PF00003 7 transmembrane sweet-taste receptor of 3 GCPR 0.001 3 PF00111 2Fe-2S iron-sulfur cluster binding domain 0.001 18 PF00060 Ligand-gated ion channel # high scoring drugs 8.263 2 4020 5-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-ol 8.263 1 969472 [(7S)-6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 8.263 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 8.263 2 3821 2-(2-chlorophenyl)-2-(methylamino)cyclohexanone 8.263 1 124087 loratadine 8.263 1 37393 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol 8.263 1 657108 5-chloro-N-[2-[cyclopentyl(2-hydroxyethyl)amino]-2-oxo-ethyl]-1H-indole-2-carboxamide 8.263 2 16129715 Unknown 8.263 1 3333 O3-ethyl O5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate 8.263 1 445459 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenyl-propanoyl]azetidine-3-carboxylic acid 8.263 1 4235 4-chloro-N-(2-morpholinoethyl)benzamide 8.263 1 456214 (2R)-2-[[6-(3-chloroanilino)-9-isopropyl-purin-2-yl]amino]-3-methyl-butan-1-ol 8.263 1 657038 3-(4-chlorophenyl)quinoxaline-5-carboxamide 8.263 2 4168 4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxy-benzamide 8.263 1 4923 1-[amino-(4-chloroanilino)methylene]-2-isopropyl-guanidine 8.263 5 2343 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 8.263 3 4917 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine 8.263 2 6729 1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)-phenyl-methyl]piperazine 8.263 1 2350 4-[4-[(4-chlorophenyl)-(2-pyridyl)methoxy]-1-piperidyl]butanoic acid 8.263 1 5735 [6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 8.263 2 2284 4-amino-3-(4-chlorophenyl)butanoic acid 8.263 2 3964 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,5]benzoxazepine 8.263 2 3339 isopropyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-propanoate 8.263 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 8.263 3 30668 2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole 8.263 4 4449 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one 8.263 1 26987 (2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine 8.263 1 447955 4-(2,5-dichloro-3-thienyl)pyrimidin-2-amine 8.263 3 3559 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)butan-1-one 8.263 1 123631 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine 8.263 1 7245 2-chlorophenol 8.263 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 8.263 1 448436 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine 8.263 2 2564 2-[(4-chlorophenyl)-(2-pyridyl)methoxy]-N,N-dimethyl-ethanamine 8.263 1 656949 1-(5-tert-butyl-2-phenyl-pyrazol-3-yl)-3-(4-chlorophenyl)urea 8.263 10 3488 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-benzamide 8.263 3 4037 2-(2,6-dichloro-3-methyl-anilino)benzoic acid 8.263 1 4999 7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepine-2-thione 8.263 1 4034 1-[(4-chlorophenyl)-phenyl-methyl]-4-(m-tolylmethyl)piperazine 8.263 1 4993 5-(4-chlorophenyl)-6-ethyl-pyrimidine-2,4-diamine 8.263 3 216239 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-pyridine-2-carboxamide 8.263 1 446816 1-(5-tert-butyl-2-methyl-pyrazol-3-yl)-3-(4-chlorophenyl)urea 8.263 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 8.263 1 2216 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine 8.263 1 3033621 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile 8.263 6 5533 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 8.263 3 60606 methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate 8.263 1 2131 (2-chlorophenyl)methyl-[2-[[2-[2-[(2-chlorophenyl)methyl-diethyl-ammonio]ethylamino]-2-oxo-acetyl]amino]ethyl]-diethyl-ammonium 8.263 2 31640 7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one 8.263 8 3955 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-N,N-dimethyl-2,2-diphenyl-butanamide 8.263 9 3393 7-chloro-1-(2-diethylaminoethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one 8.263 1 5391 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one 8.263 0 97032 2,6-dichloro-4-(3,5-dichloro-4-hydroxy-phenyl)phenol 8.263 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 8.263 2 4170 7-chloro-2-methyl-3-(o-tolyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide 8.263 7 3019 7-chloro-3-methyl-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide 8.263 4 3016 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one 8.263 1 448008 2-chloro-5-[[4-(3-chlorophenyl)-2,5-dioxo-pyrrol-3-yl]amino]benzoic acid 8.263 4 2719 N4-(7-chloro-4-quinolyl)-N1,N1-diethyl-pentane-1,4-diamine 8.263 1 2717 2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one 8.263 3 74989 3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxy-naphthalene-1,2-dione 8.263 2 68617 (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-tetralin-1-amine 8.263 2 3702 4-chloro-N-(2-methylindolin-1-yl)-3-sulfamoyl-benzamide 8.263 4 39042 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methyl-propanoic acid 8.263 5 3639 6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 8.263 3 5311507 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol 8.263 5 60149 1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one 8.263 2 5361323 4-[[(E)-(4-chlorophenyl)-(3-fluoro-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]amino]butanamide 8.263 8 3878 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine 8.263 2 151166 2-[2-(2-chloro-6-fluoro-anilino)-5-methyl-phenyl]acetic acid 8.263 0 24466 5-(3,4-dichlorophenyl)-6-methyl-pyrimidine-2,4-diamine 8.263 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 8.263 1 60795 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one 8.263 1 5724 2-[3-[(4-bromo-2-fluoro-phenyl)methyl]-7-chloro-2,4-dioxo-quinazolin-1-yl]acetic acid 8.263 1 16131215 relix 8.263 1 2165 4-[(7-chloro-4-quinolyl)amino]-2-(diethylaminomethyl)phenol 8.263 1 4369477 2-(3,5-dichloro-4-hydroxyperoxy-anilino)benzoic acid 8.263 3 2162 O3-ethyl O5-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate 8.263 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 8.263 1 3151 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]-4-piperidyl]-1H-benzimidazol-2-one 8.263 1 2267 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one 8.263 4 448991 2-chloro-4-[[2-[[(1R)-1-(hydroxymethyl)-2-methyl-propyl]amino]-9-isopropyl-purin-6-yl]amino]benzoic acid 8.263 1 447873 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 8.263 1 2789 8-chloro-5-methyl-1-phenyl-1,5-benzodiazepine-2,4-dione 8.263 3 4211 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene 8.263 1 4630909 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one 8.263 1 60937 [(4-chlorophenyl)sulfanyl-phosphono-methyl]phosphonic acid 8.263 3 2783 1-(4-amino-3,5-dichloro-phenyl)-2-(tert-butylamino)ethanol 8.263 1 5472 5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine 8.263 2 4189 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole 8.263 1 3369 7-chloro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one 8.263 1 3261 8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 8.263 1 448171 1-tert-butyl-3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-1-ium-4-amine 8.263 1 4870 6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydrobenzo[e][1,2,4]thiadiazine-7-sulfonamide 8.263 4 2729 3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine 8.263 1 2727 1-(4-chlorophenyl)sulfonyl-3-propyl-urea 8.263 2 2726 3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine 8.263 2 3715 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid 8.263 1 2725 3-(4-chlorophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine 8.263 10 3958 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one # high scoring proteins 20.972 19 BZRP_HUMAN nil 13.383 1 Q5SQR9_HUMAN nil 13.383 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) 7.28 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 7.28 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) 7.28 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 7.28 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 6.953 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 6.953 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 6.953 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 5.952 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 4.822 1 GLRA3_HUMAN Glycine receptor subunit alpha-3 4.822 10 GBRA2_HUMAN Gamma-aminobutyric acid receptor subunit alpha-2 (GABA(A) receptor subunit alpha-2) 4.822 7 GBRA5_HUMAN Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A) receptor subunit alpha-5) 4.822 2 ACHA4_HUMAN Neuronal acetylcholine receptor subunit alpha-4 4.822 4 GBRB1_HUMAN Gamma-aminobutyric acid receptor subunit beta-1 (GABA(A) receptor subunit beta-1) 4.822 6 ACH10_HUMAN Neuronal acetylcholine receptor subunit alpha-10 (Nicotinic acetylcholine receptor subunit alpha-10) (NACHR alpha-10) 4.822 1 ACHB2_HUMAN Neuronal acetylcholine receptor subunit beta-2 4.822 46 GBRA1_HUMAN Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) receptor subunit alpha-1) 4.822 7 GBRA4_HUMAN Gamma-aminobutyric acid receptor subunit alpha-4 (GABA(A) receptor subunit alpha-4) 4.822 9 GLRA1_HUMAN Glycine receptor subunit alpha-1 (Glycine receptor 48 kDa subunit) (Glycine receptor strychnine-binding subunit) 4.822 4 GBRB2_HUMAN Gamma-aminobutyric acid receptor subunit beta-2 (GABA(A) receptor subunit beta-2) 4.822 1 GBRR1_HUMAN Gamma-aminobutyric acid receptor subunit rho-1 (GABA(A) receptor subunit rho-1) 4.822 8 GBRA3_HUMAN Gamma-aminobutyric acid receptor subunit alpha-3 (GABA(A) receptor subunit alpha-3) 4.822 1 ACHA9_HUMAN Neuronal acetylcholine receptor subunit alpha-9 (Nicotinic acetylcholine receptor subunit alpha-9) (NACHR alpha-9) 4.822 2 GLRA2_HUMAN Glycine receptor subunit alpha-2 4.822 1 GLRB_HUMAN Glycine receptor subunit beta (Glycine receptor 58 kDa subunit) 4.822 18 ACHA2_HUMAN Neuronal acetylcholine receptor subunit alpha-2 4.822 7 GBRA6_HUMAN Gamma-aminobutyric acid receptor subunit alpha-6 (GABA(A) receptor subunit alpha-6) 4.822 2 ACHA7_HUMAN Neuronal acetylcholine receptor subunit alpha-7 4.822 4 GBRB3_HUMAN Gamma-aminobutyric acid receptor subunit beta-3 (GABA(A) receptor subunit beta-3) 2.965 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) 2.902 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 2.902 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 2.902 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 2.902 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) 1.881 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] 1.881 5 EGFR_HUMAN Epidermal growth factor receptor (EC 2.7.10.1) (Receptor tyrosine-protein kinase erbB-1) (Proto-oncogene c-ErbB-1) 1.881 1 INSR_HUMAN Insulin receptor (IR) (EC 2.7.10.1) (CD antigen CD220) [Cleaved into: Insulin receptor subunit alpha, Insulin receptor subunit beta] 1.881 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) 1.776 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) 1.77 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) 1.77 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 1.673 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) 1.652 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 1.652 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 1.648 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) 1.648 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) 1.544 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 1.388 4 NMDE3_HUMAN Glutamate [NMDA] receptor subunit epsilon-3 (N-methyl D-aspartate receptor subtype 2C) (NMDAR2C) (NR2C) 1.388 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) 1.388 6 NMDE1_HUMAN Glutamate [NMDA] receptor subunit epsilon-1 (N-methyl D-aspartate receptor subtype 2A) (NMDAR2A) (NR2A) (hNR2A) 1.227 2 EPHA2_HUMAN Ephrin type-A receptor 2 (EC 2.7.10.1) (Tyrosine-protein kinase receptor ECK) (Epithelial cell kinase) 1.197 1 SC6A7_HUMAN Sodium-dependent proline transporter (Solute carrier family 6 member 7) 1.197 1 SC6A5_HUMAN Sodium- and chloride-dependent glycine transporter 2 (GlyT2) (GlyT-2) (Solute carrier family 6 member 5) 1.197 1 SC6A8_HUMAN Sodium- and chloride-dependent creatine transporter 1 (Creatine transporter 1) (CT1) (Solute carrier family 6 member 8) 1.197 15 SC6A3_HUMAN Sodium-dependent dopamine transporter (DA transporter) (DAT) (Solute carrier family 6 member 3) 1.197 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) 1.197 1 SC6A9_HUMAN Sodium- and chloride-dependent glycine transporter 1 (GlyT1) (GlyT-1) (Solute carrier family 6 member 9) 1.197 2 SC6A1_HUMAN Sodium- and chloride-dependent GABA transporter 1 (GAT-1) (Solute carrier family 6 member 1) 1.197 35 SC6A2_HUMAN Sodium-dependent noradrenaline transporter (Norepinephrine transporter) (NET) (Solute carrier family 6 member 2) 1.035 3 KCNN4_HUMAN Intermediate conductance calcium-activated potassium channel protein 4 (SKCa 4) (SKCa4) (SK4) (KCa3.1) (KCa4) (IKCa1) (IK1) (Putative Gardos channel) 0.927 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) 0.927 1 ITK_HUMAN Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) (T-cell-specific kinase) (Tyrosine-protein kinase Lyk) (Kinase EMT) 0.927 1 FYN_HUMAN Tyrosine-protein kinase Fyn (EC 2.7.10.2) (Proto-oncogene c-Fyn) (p59-Fyn) (Proto-oncogene Syn) (SLK) 0.927 1 CSK_HUMAN Tyrosine-protein kinase CSK (EC 2.7.10.2) (C-Src kinase) (Protein-tyrosine kinase CYL) 0.927 3 HCK_HUMAN Tyrosine-protein kinase HCK (EC 2.7.10.2) (Hemopoietic cell kinase) (p59-HCK/p60-HCK) 0.927 1 BTK_HUMAN Tyrosine-protein kinase BTK (EC 2.7.10.2) (Bruton tyrosine kinase) (Agammaglobulinaemia tyrosine kinase) (ATK) (B-cell progenitor kinase) (BPK) 0.927 6 SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (EC 2.7.10.2) (Proto-oncogene c-Src) (pp60c-src) (p60-Src) 0.927 1 YES_HUMAN Proto-oncogene tyrosine-protein kinase Yes (EC 2.7.10.2) (Proto-oncogene c-Yes) (p61-Yes) 0.92 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) 0.92 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) 0.92 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) 0.92 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) 0.92 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) 0.92 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) 0.92 14 SC10A_HUMAN nil 0.853 1 STAT1_HUMAN Signal transducer and activator of transcription 1-alpha/beta (Transcription factor ISGF-3 components p91/p84) 0.853 1 STA5B_HUMAN Signal transducer and activator of transcription 5B 0.852 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) 0.818 1 PERM_HUMAN Myeloperoxidase (MPO) (EC 1.11.1.7) [Cleaved into: 89 kDa myeloperoxidase, 84 kDa myeloperoxidase, Myeloperoxidase light chain, Myeloperoxidase heavy chain] 0.818 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) 0.818 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) 0.805 3 PERT_HUMAN Thyroid peroxidase (TPO) (EC 1.11.1.8) 0.801 3 CTR4_HUMAN Cationic amino acid transporter 4 (CAT-4) (CAT4) (Solute carrier family 7 member 4) 0.801 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) 0.801 2 S12A5_HUMAN Solute carrier family 12 member 5 (Electroneutral potassium-chloride cotransporter 2) (K-Cl cotransporter 2) (hKCC2) (Neuronal K-Cl cotransporter) 0.801 2 S12A4_HUMAN Solute carrier family 12 member 4 (Electroneutral potassium-chloride cotransporter 1) (Erythroid K-Cl cotransporter 1) (hKCC1) 0.801 1 S12A6_HUMAN Solute carrier family 12 member 6 (Electroneutral potassium-chloride cotransporter 3) (K-Cl cotransporter 3) 0.801 3 XCT_HUMAN Cystine/glutamate transporter (Amino acid transport system xc-) (xCT) (Solute carrier family 7 member 11) (Calcium channel blocker resistance protein CCBR1) 0.801 3 LAT2_HUMAN Large neutral amino acids transporter small subunit 2 (L-type amino acid transporter 2) (hLAT2) (Solute carrier family 7 member 8) 0.801 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) 0.801 3 CTR3_HUMAN Cationic amino acid transporter 3 (CAT-3) (Cationic amino acid transporter y+) (Solute carrier family 7 member 3) 0.801 2 CTR2_HUMAN Low affinity cationic amino acid transporter 2 (CAT-2) (CAT2) (Solute carrier family 7 member 2) 0.801 1 S12A7_HUMAN Solute carrier family 12 member 7 (Electroneutral potassium-chloride cotransporter 4) (K-Cl cotransporter 4) 0.748 1 PANK1_HUMAN Pantothenate kinase 1 (hPanK1) (hPanK) (EC 2.7.1.33) (Pantothenic acid kinase 1) 0.748 1 PA2G6_HUMAN 85 kDa calcium-independent phospholipase A2 (CaI-PLA2) (iPLA2) (EC 3.1.1.4) (Group VI phospholipase A2) (GVI PLA2) 0.748 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) 0.748 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) 0.679 1 NGF_HUMAN Beta-nerve growth factor (Beta-NGF) #### component 44: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.501 1501 SUB286 C-N 0.475 1515 SUB15 >= 1 N 0.435 1488 SUB352 C(~C)(~N) 0.358 1085 SUB657 C-C-N-C-C 0.313 745 SUB392 N(~C)(~C)(~C) 0.299 1154 SUB341 C(~C)(~C)(~N) 0.114 556 SUB181 >= 1 saturated or aromatic nitrogen-containing ring size 6 0.074 940 SUB608 N-C-C-C:C # positive weight on protein domain 0.456 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.12 1 PF03073 TspO/MBR family 0.078 9 PF00209 Sodium:neurotransmitter symporter family 0.077 3 PF01401 Angiotensin-converting enzyme 0.076 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.075 8 PF06512 Sodium ion transport-associated 0.072 13 PF00005 ABC transporter 0.063 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.062 10 PF00664 ABC transporter transmembrane region 0.048 2 PF00989 PAS fold 0.044 3 PF01593 Flavin containing amine oxidoreductase 0.044 29 PF00520 Ion transport protein 0.043 43 PF00069 Protein kinase domain 0.04 1 PF00186 Dihydrofolate reductase 0.039 3 PF00027 Cyclic nucleotide-binding domain 0.039 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.039 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.032 2 PF01048 Phosphorylase superfamily 0.024 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.019 1 PF08070 DTHCT (NUC029), region 0.019 1 PF00204 DNA gyrase B 0.019 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.018 12 PF03953 Tubulin C-terminal domain 0.018 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.014 1 PF02180 Bcl-2 homology region 4 0.014 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.012 2 PF01061 ABC-2 type transporter 0.012 18 PF00017 SH2 domain 0.012 1 PF08983 Domain of unknown function (DUF1856), 0.005 2 PF08919 F-actin binding 0.005 1 PF06387 D1 dopamine receptor-interacting protein (calcyon), 0.005 1 PF08491 Squalene epoxidase 0.005 9 PF00497 Bacterial extracellular solute-binding proteins, family 3 0.004 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.003 3 PF02737 3-hydroxyacyl-CoA dehydrogenase, NAD binding domain 0.003 11 PF00018 SH3 domain 0.003 3 PF00725 3-hydroxyacyl-CoA dehydrogenase, C-terminal domain 0.002 4 PF01467 Cytidylyltransferase 0.002 1 PF02223 Thymidylate kinase 0.001 4 PF00962 Adenosine/AMP deaminase 0.001 2 PF01126 Heme oxygenase # high scoring drugs 1.859 1 3658 2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanol 1.859 1 6018 3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-one 1.859 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 1.859 3 5401 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-tetrahydrofuran-2-yl-methanone 1.859 0 10531 ydroergotamine 1.859 1 448965 9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-amine 1.859 1 446505 5-[4-(2-hydroxyethyl)-1-piperidyl]-5-phenyl-hexahydropyrimidine-2,4,6-trione 1.859 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 1.859 2 4170 7-chloro-2-methyl-3-(o-tolyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide 1.859 4 5566 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine 1.859 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 1.859 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 1.859 3 91270 (3S)-2-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 1.859 2 54892 (3S)-2-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 1.859 1 445018 (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-hexahydropyrimidine-4-carbohydroxamic acid 1.859 1 447721 4-[3-methyl-2-(4-piperidyl)-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine 1.859 3 5426 2-(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione 1.859 3 3033538 3-[2-[4-(o-tolyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine 1.859 1 56959 N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide 1.859 1 41693 N-[4-(methoxymethyl)-1-[2-(2-thienyl)ethyl]-4-piperidyl]-N-phenyl-propanamide 1.859 2 4184 nserin 1.859 1 4369524 5-(4,4-dimethyl-2-thioxo-1H-3,1-benzoxazin-6-yl)-1-methyl-pyrrole-2-carbonitrile 1.859 2 2170 8-chloro-6-piperazin-1-yl-benzo[b][1,5]benzoxazepine 1.859 4 5568 N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine 1.859 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 1.859 1 24244 ubine iodide 1.859 1 149096 OFLOXACIN 1.859 1 5735 [6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 1.859 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 1.859 1 123631 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine 1.859 1 4369379 6-[(3S)-3-benzylpiperazin-1-yl]-3-(2-naphthyl)-4-(4-pyridyl)pyridazine 1.859 1 447652 N-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]acetamide 1.859 1 448940 (6S)-4-benzyl-6-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)morpholin-3-one 1.859 1 16960 (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine 1.859 4 16362 3-[1-[4,4-bis(4-fluorophenyl)butyl]-4-piperidyl]-1H-benzimidazol-2-one 1.859 1 2165 4-[(7-chloro-4-quinolyl)amino]-2-(diethylaminomethyl)phenol 1.859 0 148211 onosetron 1.859 10 72287 (2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethyl-propan-1-amine 1.859 5 5291 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide 1.859 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 1.859 2 656932 [(1R)-2-[3-[methyl-[1-(naphthalene-2-carbonyl)-4-piperidyl]carbamoyl]-2-naphthyl]-1-(1-naphthyl)-2-oxo-ethyl]phosphonic acid 1.859 1 57469 1-isobutylimidazo[4,5-c]quinolin-4-amine 1.859 2 5281042 bis[3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-oct-4-enedioate 1.859 6 237 N4-(6-chloro-2-methoxy-acridin-9-yl)-N1,N1-diethyl-pentane-1,4-diamine 1.859 4 6726 1-benzhydryl-4-methyl-piperazine 1.859 1 4078 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfinyl-phenothiazine 1.859 2 5732 N,N-dimethyl-2-[6-methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-3-yl]acetamide 1.859 12 4940 1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one 1.859 3 60700 otecan 1.859 1 448317 1-[4-[4-[4-(2-ethoxyphenyl)sulfanyl-3-nitro-phenyl]-2-pyridyl]piperazin-1-yl]ethanone 1.859 2 3162 N,N-dimethyl-2-[1-phenyl-1-(2-pyridyl)ethoxy]ethanamine 1.859 1 92253 (2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide 1.859 5 60149 1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one 1.859 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 1.859 1 2182 6,7-dichloro-5,10-dihydro-3H-imidazo[2,1-b]quinazolin-2-one 1.859 2 5719 N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethyl-acetamide 1.859 3 5360630 buphine 1.859 1 34040 ergoline 1.859 1 2769 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide 1.859 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 1.859 2 3025 2-butoxy-N-(2-diethylaminoethyl)quinoline-4-carboxamide 1.859 1 60815 methyl 1-(3-methoxy-3-oxo-propyl)-4-(N-propanoylanilino)piperidine-4-carboxylate 1.859 3 5288826 phine 1.859 1 4034 1-[(4-chlorophenyl)-phenyl-methyl]-4-(m-tolylmethyl)piperazine 1.859 1 4369359 (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one 1.859 6 6005 morphine 1.859 2 12460 3,4-dimethyl-2-phenyl-morpholine 1.859 1 448915 (1R)-2-phenyl-1-[4-[2-(1-piperidyl)ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol 1.859 1 216326 3-(4-amino-1-oxo-isoindolin-2-yl)piperidine-2,6-dione 1.859 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 1.859 1 33887 N2,N4-diallyl-6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine 1.859 1 48033 4-methoxy-N-[2-[1-methyl-2-(1-piperidyl)ethyl]phenyl]benzamide 1.859 4 4592 2-[[6-(benzylamino)-9-methyl-purin-2-yl]amino]ethanol 1.859 0 2099 5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one 1.859 0 1633 4-[4-[(2-oxoindolin-3-yl)methyl]phenyl]piperazine-1-carbaldehyde 1.859 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 1.859 1 447371 N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]acetamide 1.859 1 40839 desine 1.859 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 1.859 1 3543 N2-(4-aminocyclohexyl)-N6-benzyl-9-cyclopentyl-purine-2,6-diamine 1.859 2 3290 N,N-diethyl-1-phenothiazin-10-yl-propan-2-amine 1.859 4 5360515 trexone 1.859 1 447873 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 1.859 1 5359271 ylmorphine 1.859 1 4583 oxacin 1.859 1 60795 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one 1.859 1 4539 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 1.859 1 3151 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]-4-piperidyl]-1H-benzimidazol-2-one 1.859 5 8223 otamin 1.859 1 5359272 orphanol 1.859 3 18104 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one 1.859 1 4369171 2-(3-methoxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 1.859 2 62296 N-[3-methyl-1-[2-(2-thienyl)ethyl]-4-piperidyl]-N-phenyl-propanamide 1.859 1 4470566 1ft4 1.859 1 4369172 2-(3-hydroxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 1.859 1 5284604 morphone 1.859 1 54746 ergoline 1.859 1 3948 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 1.859 3 5284569 ydrocodeinone 1.859 2 51081 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid # high scoring proteins 4.601 19 BZRP_HUMAN nil 3.936 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 2.627 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 2.537 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 2.518 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) 2.518 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) 2.073 2 AA3R_HUMAN Adenosine receptor A3 2.073 1 OXYR_HUMAN Oxytocin receptor (OT-R) 2.073 17 ADA1D_HUMAN Alpha-1D adrenergic receptor (Alpha-1D adrenoreceptor) (Alpha-1D adrenoceptor) (Alpha-1A adrenergic receptor) (Alpha-adrenergic receptor 1a) 2.073 3 V1BR_HUMAN Vasopressin V1b receptor (V1bR) (Vasopressin V3 receptor) (AVPR V3) (AVPR V1b) (Antidiuretic hormone receptor 1b) 2.073 2 AA2BR_HUMAN Adenosine receptor A2b 2.073 52 ADA1A_HUMAN Alpha-1A adrenergic receptor (Alpha-1A adrenoreceptor) (Alpha-1A adrenoceptor) (Alpha-1C adrenergic receptor) (Alpha-adrenergic receptor 1c) 2.073 3 CNR1_HUMAN Cannabinoid receptor 1 (CB1) (CB-R) (CANN6) 2.073 31 ADA2A_HUMAN Alpha-2A adrenergic receptor (Alpha-2A adrenoreceptor) (Alpha-2A adrenoceptor) (Alpha-2AAR) (Alpha-2 adrenergic receptor subtype C10) 2.073 32 ADA1B_HUMAN Alpha-1B adrenergic receptor (Alpha-1B adrenoreceptor) (Alpha-1B adrenoceptor) 2.073 51 ACM1_HUMAN Muscarinic acetylcholine receptor M1 2.073 1 HRH4_HUMAN Histamine H4 receptor (HH4R) (H4R) (G-protein coupled receptor 105) (GPRv53) (SP9144) (AXOR35) (Pfi-013) 2.073 5 AA1R_HUMAN Adenosine receptor A1 2.073 1 NTR2_HUMAN Neurotensin receptor type 2 (NT-R-2) (NTR2) (Levocabastine-sensitive neurotensin receptor) 2.073 2 G109A_HUMAN G-protein coupled receptor 109A (Niacin receptor 1) (Nicotinic acid receptor) (G-protein coupled receptor HM74A) 2.073 1 FSHR_HUMAN Follicle-stimulating hormone receptor (FSH-R) (Follitropin receptor) 2.073 10 ACM5_HUMAN Muscarinic acetylcholine receptor M5 2.073 11 AGTR1_HUMAN Type-1 angiotensin II receptor (Angiotensin II type-1 receptor) (AT1) (AT1AR) (AT1BR) 2.073 3 V2R_HUMAN Vasopressin V2 receptor (V2R) (AVPR V2) (Renal-type arginine vasopressin receptor) (Antidiuretic hormone receptor) 2.073 3 NK1R_HUMAN Substance-P receptor (SPR) (NK-1 receptor) (NK-1R) (Tachykinin receptor 1) 2.073 2 LSHR_HUMAN Lutropin-choriogonadotropic hormone receptor (LH/CG-R) (Luteinizing hormone receptor) (LSH-R) (LHR) 2.073 9 DRD3_HUMAN D(3) dopamine receptor (Dopamine D3 receptor) 2.073 2 NK2R_HUMAN Substance-K receptor (SKR) (Neurokinin A receptor) (NK-2 receptor) (NK-2R) (Tachykinin receptor 2) 2.073 4 P2Y12_HUMAN P2Y purinoceptor 12 (P2Y12) (P2Y12 platelet ADP receptor) (P2Y(ADP)) (ADP-glucose receptor) (ADPG-R) (P2Y(AC)) (P2Y(cyc)) (P2T(AC)) (SP1999) 2.073 1 CCKAR_HUMAN Cholecystokinin receptor type A (CCK-A receptor) (CCK-AR) (Cholecystokinin-1 receptor) (CCK1-R) 2.073 1 EDNRB_HUMAN Endothelin B receptor (ET-BR) (ET-B) (Endothelin receptor non-selective type) 2.073 22 ACM3_HUMAN Muscarinic acetylcholine receptor M3 2.073 12 ACM4_HUMAN Muscarinic acetylcholine receptor M4 2.073 2 PE2R3_HUMAN Prostaglandin E2 receptor EP3 subtype (PGE2 receptor EP3 subtype) (PGE receptor EP3 subtype) (Prostanoid EP3 receptor) (PGE2-R) 2.073 1 TA2R_HUMAN Thromboxane A2 receptor (TXA2-R) (Prostanoid TP receptor) 2.073 1 OPRX_HUMAN Nociceptin receptor (Orphanin FQ receptor) (Kappa-type 3 opioid receptor) (KOR-3) 2.073 1 SUCR1_HUMAN Succinate receptor 1 (G-protein coupled receptor 91) (P2Y purinoceptor 1-like) 2.073 1 TAAR1_HUMAN Trace amine-associated receptor 1 (Trace amine receptor 1) (TaR-1) 2.073 1 HRH3_HUMAN Histamine H3 receptor (HH3R) (H3R) (G-protein coupled receptor 97) 2.073 1 SSR5_HUMAN Somatostatin receptor type 5 (SS-5-R) (SS5-R) (SS5R) 2.073 4 ADRB3_HUMAN Beta-3 adrenergic receptor (Beta-3 adrenoreceptor) (Beta-3 adrenoceptor) 2.073 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) 2.073 2 MTR1A_HUMAN Melatonin receptor type 1A (Mel1a receptor) (Mel-1A-R) 2.073 4 PI2R_HUMAN Prostacyclin receptor (Prostanoid IP receptor) (Prostaglandin I2 receptor) (PGI2 receptor) (PGI receptor) 2.073 1 SSR1_HUMAN Somatostatin receptor type 1 (SS-1-R) (SS1-R) (SS1R) (SRIF-2) 2.073 3 PE2R2_HUMAN Prostaglandin E2 receptor EP2 subtype (PGE2 receptor EP2 subtype) (PGE receptor EP2 subtype) (Prostanoid EP2 receptor) 2.073 34 OPRM_HUMAN Mu-type opioid receptor (M-OR-1) (MOR-1) (Mu opioid receptor) (MOP) (hMOP) (Mu opiate receptor) 2.073 1 BKRB2_HUMAN B2 bradykinin receptor (BK-2 receptor) (B2R) 2.073 3 GNRR2_HUMAN Putative gonadotropin-releasing hormone II receptor (GnRH II receptor) (GnRH-II-R) (Type II GnRH receptor) 2.073 63 HRH1_HUMAN Histamine H1 receptor (HH1R) (H1R) 2.073 1 OPSD_HUMAN Rhodopsin (Opsin-2) 2.073 28 DRD1_HUMAN D(1A) dopamine receptor (Dopamine D1 receptor) 2.073 30 ACM2_HUMAN Muscarinic acetylcholine receptor M2 2.073 3 PF2R_HUMAN Prostaglandin F2-alpha receptor (PGF2-alpha receptor) (PGF receptor) (Prostanoid FP receptor) 2.073 8 HRH2_HUMAN Histamine H2 receptor (HH2R) (H2R) (Gastric receptor I) 2.073 34 ADRB1_HUMAN Beta-1 adrenergic receptor (Beta-1 adrenoreceptor) (Beta-1 adrenoceptor) 2.073 2 AA2AR_HUMAN Adenosine receptor A2a 2.073 1 MTR1B_HUMAN Melatonin receptor type 1B (Mel1b receptor) (Mel-1B-R) 2.073 1 P2RY2_HUMAN P2Y purinoceptor 2 (P2Y2) (P2U purinoceptor 1) (P2U1) (ATP receptor) (Purinergic receptor) 2.073 1 EDNRA_HUMAN Endothelin-1 receptor (Endothelin A receptor) (hET-AR) (ETA-R) (ET-A) 2.073 1 NPSR1_HUMAN Neuropeptide S receptor (G-protein coupled receptor 154) (G-protein coupled receptor for asthma susceptibility) (G-protein coupled receptor PGR14) 2.073 18 OPRD_HUMAN Delta-type opioid receptor (D-OR-1) (DOR-1) 2.073 1 FFAR1_HUMAN Free fatty acid receptor 1 (G-protein coupled receptor 40) 2.073 33 ADRB2_HUMAN Beta-2 adrenergic receptor (Beta-2 adrenoreceptor) (Beta-2 adrenoceptor) 2.073 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) 2.073 1 CLTR2_HUMAN Cysteinyl leukotriene receptor 2 (CysLTR2) (G-protein coupled receptor HG57) (HPN321) (G-protein coupled receptor GPCR21) (hGPCR21) 2.073 1 PD2R_HUMAN Prostaglandin D2 receptor (PGD2 receptor) (PGD receptor) (Prostanoid DP receptor) 2.073 9 DRD4_HUMAN D(4) dopamine receptor (Dopamine D4 receptor) (D(2C) dopamine receptor) 2.073 1 FPR1_HUMAN fMet-Leu-Phe receptor (fMLP receptor) (N-formyl peptide receptor) (FPR) (N-formylpeptide chemoattractant receptor) 2.073 51 DRD2_HUMAN D(2) dopamine receptor (Dopamine D2 receptor) 2.073 4 DRD5_HUMAN D(1B) dopamine receptor (D1beta dopamine receptor) (D(5) dopamine receptor) (Dopamine D5 receptor) 2.073 1 GPR18_HUMAN N-arachidonyl glycine receptor (NAGly receptor) (G-protein coupled receptor 18) 2.073 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) 2.073 10 ADA2C_HUMAN Alpha-2C adrenergic receptor (Alpha-2C adrenoreceptor) (Alpha-2C adrenoceptor) (Alpha-2CAR) (Alpha-2 adrenergic receptor subtype C4) 2.073 1 PE2R4_HUMAN Prostaglandin E2 receptor EP4 subtype (PGE2 receptor EP4 subtype) (PGE receptor EP4 subtype) (Prostanoid EP4 receptor) 2.073 6 GNRHR_HUMAN Gonadotropin-releasing hormone receptor (GnRH receptor) (GnRH-R) 2.073 1 GASR_HUMAN Gastrin/cholecystokinin type B receptor (CCK-B receptor) (CCK-BR) (Cholecystokinin-2 receptor) (CCK2-R) 2.073 18 OPRK_HUMAN Kappa-type opioid receptor (K-OR-1) (KOR-1) 2.073 1 CNR2_HUMAN Cannabinoid receptor 2 (CB-2) (hCB2) (CB2) (CX5) 2.073 1 ACTHR_HUMAN Adrenocorticotropic hormone receptor (ACTH receptor) (ACTH-R) (Adrenocorticotropin receptor) (Melanocortin receptor 2) (MC2-R) 2.073 6 CLTR1_HUMAN Cysteinyl leukotriene receptor 1 (CysLTR1) (Cysteinyl leukotriene D4 receptor) (LTD4 receptor) (G-protein coupled receptor HG55) (HMTMF81) 2.073 5 PE2R1_HUMAN Prostaglandin E2 receptor EP1 subtype (PGE2 receptor EP1 subtype) (PGE receptor EP1 subtype) (Prostanoid EP1 receptor) 2.073 11 ADA2B_HUMAN Alpha-2B adrenergic receptor (Alpha-2B adrenoreceptor) (Alpha-2B adrenoceptor) (Alpha-2BAR) (Alpha-2 adrenergic receptor subtype C2) 1.753 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] 1.753 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] 1.753 9 ACET_HUMAN nil 1.579 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 1.562 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) 1.562 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) 1.562 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) 1.562 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 1.562 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) 1.562 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 1.562 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) 1.562 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 1.562 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 1.562 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) 1.377 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) 1.377 14 SC10A_HUMAN nil 1.377 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) #### component 45: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.589 3 SUB52 >= 1 Al 0.507 10 SUB36 >= 4 S 0.449 3 SUB37 >= 8 S 0.312 27 SUB409 O(~H)(~S) 0.245 49 SUB23 >= 16 O 0.107 322 SUB4 >= 32 H 0.099 13 SUB132 >= 1 saturated or aromatic nitrogen-containing ring size 4 0.074 245 SUB22 >= 8 O 0.069 17 SUB133 >= 1 saturated or aromatic heteroatom-containing ring size 4 0.042 813 SUB21 >= 4 O 0.042 23 SUB130 >= 1 any ring size 4 0.032 99 SUB35 >= 2 S # positive weight on protein domain 0.49 3 PF08702 Fibrinogen alpha/beta chain family 0.49 3 PF00147 Fibrinogen beta and gamma chains, C-terminal globular domain 0.307 2 PF00273 Serum albumin family 0.28 1 PF12160 Fibrinogen alpha C domain 0.279 1 PF09396 Thrombin light chain 0.213 3 PF00167 Fibroblast growth factor 0.188 3 PF01459 Eukaryotic porin 0.166 8 PF00079 Serpin (serine protease inhibitor), 0.164 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.14 6 PF00051 Kringle domain 0.136 27 PF00089 Trypsin 0.084 1 PF03662 Glycosyl hydrolase family 79, N-terminal domain 0.083 1 PF02146 Sir2 family 0.069 2 PF00024 PAN domain 0.067 2 PF00405 Transferrin 0.043 2 PF00854 POT family 0.036 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.035 4 PF00689 Cation transporting ATPase, C-terminus 0.035 4 PF00690 Cation transporter/ATPase, N-terminus 0.033 6 PF00059 Lectin C-type domain 0.031 5 PF00122 E1-E2 ATPase 0.03 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.029 3 PF00128 Alpha amylase, catalytic domain 0.024 6 PF00702 haloacid dehalogenase-like hydrolase 0.022 9 PF00084 Sushi domain (SCR repeat), 0.021 3 PF02793 Hormone receptor domain 0.021 3 PF00002 7 transmembrane receptor (Secretin family), 0.021 2 PF10606 Homer-binding domain of metabotropic glutamate receptor 0.02 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.02 1 PF05652 Scavenger mRNA decapping enzyme (DcpS), N-terminal 0.02 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.02 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.019 3 PF00088 Trefoil (P-type), domain 0.019 3 PF01055 Glycosyl hydrolases family 31 0.018 1 PF09193 Cholecystokinin A receptor, N-terminal 0.017 2 PF04679 ATP dependent DNA ligase C terminal region 0.017 2 PF01068 ATP dependent DNA ligase domain 0.015 10 PF07562 Nine Cysteines Domain of family 3 GPCR 0.014 1 PF00578 AhpC/TSA family 0.014 1 PF10417 C-terminal domain of 1-Cys peroxiredoxin 0.014 3 PF01370 NAD dependent epimerase/dehydratase family 0.014 1 PF00188 Cysteine-rich secretory protein family 0.013 1 PF01731 Arylesterase 0.013 1 PF01323 DSBA-like thioredoxin domain 0.013 2 PF03414 Glycosyltransferase family 6 0.012 1 PF02260 FATC domain 0.012 1 PF08771 Rapamycin binding domain 0.012 1 PF02259 FAT domain 0.012 3 PF02737 3-hydroxyacyl-CoA dehydrogenase, NAD binding domain 0.012 3 PF00725 3-hydroxyacyl-CoA dehydrogenase, C-terminal domain 0.011 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.011 2 PF03489 Saposin-like type B, region 2 0.011 1 PF02460 Patched family 0.011 1 PF02180 Bcl-2 homology region 4 0.011 5 PF07992 Pyridine nucleotide-disulphide oxidoreductase 0.01 13 PF00003 7 transmembrane sweet-taste receptor of 3 GCPR 0.01 1 PF03062 MBOAT family 0.01 1 PF06466 PCAF (P300/CBP-associated factor), N-terminal domain 0.01 1 PF00439 Bromodomain 0.01 1 PF07677 A-macroglobulin receptor 0.01 1 PF01835 MG2 domain 0.01 1 PF07678 A-macroglobulin complement component 0.01 1 PF07703 Alpha-2-macroglobulin family N-terminal region 0.009 1 PF06617 M-phase inducer phosphatase 0.009 1 PF00581 Rhodanese-like domain 0.008 1 PF01652 Eukaryotic initiation factor 4E 0.008 1 PF01704 UTP--glucose-1-phosphate uridylyltransferase 0.008 1 PF03770 Inositol polyphosphate kinase 0.008 1 PF03073 TspO/MBR family 0.007 12 PF03953 Tubulin C-terminal domain 0.007 13 PF00169 PH domain 0.007 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.006 4 PF00070 Pyridine nucleotide-disulphide oxidoreductase 0.006 1 PF08983 Domain of unknown function (DUF1856), 0.006 1 PF02267 ADP-ribosyl cyclase 0.006 3 PF02852 Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain 0.006 1 PF02233 NAD(P), transhydrogenase beta subunit 0.005 9 PF00048 Small cytokines (intecrine/chemokine), , interleukin-8 like 0.005 6 PF00248 Aldo/keto reductase family 0.004 2 PF02803 Thiolase, C-terminal domain 0.004 4 PF00431 CUB domain 0.004 2 PF05193 Peptidase M16 inactive domain 0.004 3 PF00378 Enoyl-CoA hydratase/isomerase family 0.004 2 PF00151 Lipase 0.004 2 PF00108 Thiolase, N-terminal domain 0.004 2 PF00675 Insulinase (Peptidase family M16), 0.004 28 PF00106 short chain dehydrogenase 0.003 16 PF00171 Aldehyde dehydrogenase family 0.003 2 PF00406 Adenylate kinase 0.003 3 PF00454 Phosphatidylinositol 3- and 4-kinase 0.003 2 PF02781 Glucose-6-phosphate dehydrogenase, C-terminal domain 0.003 2 PF03360 Glycosyltransferase family 43 0.003 2 PF00479 Glucose-6-phosphate dehydrogenase, NAD binding domain 0.003 2 PF00779 BTK motif 0.003 10 PF07645 Calcium-binding EGF domain 0.002 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.002 4 PF08246 Cathepsin propeptide inhibitor domain (I29), 0.002 2 PF05222 Alanine dehydrogenase/PNT, N-terminal domain 0.002 2 PF00645 Poly(ADP-ribose), polymerase and DNA-Ligase Zn-finger region 0.002 1 PF02223 Thymidylate kinase # high scoring drugs 37.396 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 22.702 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 20.093 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 14.479 3 16683036 (2-aminoacetyl)oxyaluminum dihydrate 14.394 3 5359268 aluminum 11.511 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 11.511 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 11.228 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 8.903 1 16132441 irudin 8.903 4 16130295 sylol 6.867 1 4369103 (4R)-4-hydroxy-1,1-dioxo-2-(2-thienylmethyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide 6.782 2 3117 diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate 5.055 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 2.898 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 2.822 3 11597697 (2S)-2,6-diamino-N-[(1S)-1-methyl-2-phenyl-ethyl]hexanamide; methanesulfonic acid 2.758 3 444389 [(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)tetrahydropyran-3-yl]sulfamic acid 2.758 1 4438 naphthalene-1,3,6-trisulfonic acid 2.758 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 2.678 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 2.614 0 10214 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl sulfo hydrogen phosphate 2.614 1 5289528 (3S,4S)-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid 2.614 2 444390 (2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid 2.614 1 5288609 (2R,4S,5S)-4-hydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid 2.614 1 5326960 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfinomethyl)ethyl]amino]-5-oxo-pentanoic acid 2.446 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 2.446 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 2.394 4 72886 (2R)-2-amino-3-sulfo-propanoic acid 2.394 2 109 2-amino-3-sulfino-propanoic acid 2.394 1 81831 2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]ethanesulfonic acid 2.394 5 71158 3-acetamidopropane-1-sulfonic acid 2.394 1 70807 3-morpholinopropane-1-sulfonic acid 2.366 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 2.366 1 9574101 ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxo-ethyl]amino]acetate 2.309 1 11668 ethanesulfonic acid 2.309 1 3311411 phenylmethanesulfinic acid 2.309 1 5327154 (2-methyl-5-phenyl-pyrazol-3-yl)sulfamic acid 2.309 1 65258 (4-sulfophenyl)mercury 2.309 0 66898 2-(cyclohexylamino)ethanesulfonic acid 2.226 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 2.226 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 2.226 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 2.082 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 2.082 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 2.082 1 445459 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenyl-propanoyl]azetidine-3-carboxylic acid 2.082 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 1.998 3 150311 (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-(4-hydroxyphenyl)azetidin-2-one 1.965 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 1.965 1 16129616 calcin 1.965 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 1.965 1 16133850 IPARATIDE 1.965 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 1.821 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 1.821 1 16129704 alirudin 1.821 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 1.821 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 1.821 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 1.821 1 16129620 morelina 1.821 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 1.821 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 1.821 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 1.821 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 1.821 1 6918289 sirolimus 1.821 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 1.821 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 1.821 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 1.821 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 1.821 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 1.821 1 16129617 racosactide 1.821 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 1.821 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 1.821 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 1.821 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 1.821 1 16130199 uvirtide 1.681 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 1.681 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 1.537 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 1.537 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 1.537 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 1.537 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 1.537 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 1.537 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 1.537 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 1.537 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 1.537 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 1.537 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 1.537 6 107758 [(1R,2S,4S,5S)-2,4-dihydroxy-3,5,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate 1.537 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 1.392 2 36314 litaxel 1.392 2 148124 etaxel 1.172 3 3034010 [(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2S)-2-formamido-4-methyl-pentanoate 0.804 11 518740 2,4,5-trioxa-1,3-diarsabicyclo[1.1.1]pentane 0.433 2 27991 1-[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-[1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide 0.433 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 0.433 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 0.433 1 62819 1-[16-amino-4-(2-amino-2-oxo-ethyl)-7-(1-hydroxyethyl)-13-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-10-sec-butyl-18,19-dithia-2,5,8,11,14-pentazacycloicosane-1-carbonyl]-N-[1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide 0.433 3 24774 1-[16-amino-4-(2-amino-2-oxo-ethyl)-7-(3-amino-3-oxo-propyl)-13-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-10-sec-butyl-18,19-dithia-2,5,8,11,14-pentazacycloicosane-1-carbonyl]-N-[1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide 0.433 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 0.433 1 5956 1-[16-amino-4-(2-amino-2-oxo-ethyl)-7-(3-amino-3-oxo-propyl)-10,13-dibenzyl-3,6,9,12,15-pentaoxo-18,19-dithia-2,5,8,11,14-pentazacycloicosane-1-carbonyl]-N-[5-amino-1-[(2-amino-2-oxo-ethyl)carbamoyl]pentyl]pyrrolidine-2-carboxamide 0.433 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 0.433 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 # high scoring proteins 32.064 2 FIBA_HUMAN Fibrinogen alpha chain [Cleaved into: Fibrinopeptide A] 21.437 1 FIBG_HUMAN Fibrinogen gamma chain 21.437 1 FIBB_HUMAN Fibrinogen beta chain [Cleaved into: Fibrinopeptide B] 16.066 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] 8.17 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 8.17 59 ALBU_HUMAN Serum albumin 4.95 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 4.95 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] 4.596 5 FGF1_HUMAN Heparin-binding growth factor 1 (HBGF-1) (Acidic fibroblast growth factor) (aFGF) (Beta-endothelial cell growth factor) (ECGF-beta) 4.596 5 FGF2_HUMAN Heparin-binding growth factor 2 (HBGF-2) (Basic fibroblast growth factor) (BFGF) 4.596 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) 4.052 1 VDAC3_HUMAN Voltage-dependent anion-selective channel protein 3 (VDAC-3) (hVDAC3) (Outer mitochondrial membrane protein porin 3) 4.052 1 VDAC2_HUMAN Voltage-dependent anion-selective channel protein 2 (VDAC-2) (hVDAC2) (Outer mitochondrial membrane protein porin 2) 4.052 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) 3.286 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] 3.286 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] 3.286 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] 3.286 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] 3.286 1 PROZ_HUMAN Vitamin K-dependent protein Z 3.108 1 HPSE_HUMAN Heparanase (EC 3.2.-.-) (Heparanase-1) (Hpa1) (Endo-glucoronidase) [Cleaved into: Heparanase 8 kDa subunit, Heparanase 50 kDa subunit] 3.103 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] 3.103 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] 3.103 1 APOA_HUMAN Apolipoprotein(a) (Apo(a)) (Lp(a)) (EC 3.4.21.-) 3.072 1 SIRT5_HUMAN NAD-dependent deacetylase sirtuin-5 (EC 3.5.1.-) (SIR2-like protein 5) 2.324 1 PROS_HUMAN Vitamin K-dependent protein S 2.156 4 ANT3_HUMAN Antithrombin-III (ATIII) (Serpin C1) 2.156 5 PAI1_HUMAN Plasminogen activator inhibitor 1 (PAI-1) (PAI) (Endothelial plasminogen activator inhibitor) (Serpin E1) 2.156 2 THBG_HUMAN Thyroxine-binding globulin (T4-binding globulin) (Serpin A7) 2.156 2 A1AT_HUMAN Alpha-1-antitrypsin (Alpha-1 protease inhibitor) (Alpha-1-antiproteinase) (Serpin A1) [Cleaved into: Short peptide from AAT (SPAAT)] 2.156 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)] 2.156 17 CBG_HUMAN Corticosteroid-binding globulin (CBG) (Transcortin) (Serpin A6) 2.156 2 HEP2_HUMAN Heparin cofactor 2 (Heparin cofactor II) (HC-II) (Protease inhibitor leuserpin-2) (HLS2) (Serpin D1) 2.156 1 SPB5_HUMAN Serpin B5 (Peptidase inhibitor 5) (PI-5) (Maspin) 2.14 2 AT12A_HUMAN Potassium-transporting ATPase alpha chain 2 (EC 3.6.3.10) (Proton pump) (Non-gastric H(+)/K(+) ATPase subunit alpha) 2.14 8 AT2C1_HUMAN Calcium-transporting ATPase type 2C member 1 (ATPase 2C1) (EC 3.6.3.8) (ATP-dependent Ca(2+) pump PMR1) 2.14 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) 1.905 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 1.736 3 TRFL_HUMAN Lactotransferrin (Lactoferrin) (EC 3.4.21.-) (Talalactoferrin) [Cleaved into: Kaliocin-1, Lactoferroxin-A, Lactoferroxin-B, Lactoferroxin-C] 1.736 3 TRFE_HUMAN Serotransferrin (Transferrin) (Siderophilin) (Beta-1 metal-binding globulin) 1.529 5 AMYS_HUMAN nil 1.529 13 AMYP_HUMAN Pancreatic alpha-amylase (PA) (EC 3.2.1.1) (1,4-alpha-D-glucan glucanohydrolase) 1.423 1 A2MG_HUMAN Alpha-2-macroglobulin (Alpha-2-M) (C3 and PZP-like alpha-2-macroglobulin domain-containing protein 5) 1.37 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) 1.324 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] 1.324 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] 1.17 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] 1.079 3 S15A1_HUMAN Solute carrier family 15 member 1 (Peptide transporter 1) (Oligopeptide transporter, small intestine isoform) (Intestinal H(+)/peptide cotransporter) 1.079 1 S15A2_HUMAN Solute carrier family 15 member 2 (Peptide transporter 2) (Oligopeptide transporter, kidney isoform) (Kidney H(+)/peptide cotransporter) 1.054 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 1.009 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) 1.003 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) 0.93 1 KLK6_HUMAN Kallikrein-6 (EC 3.4.21.-) (Protease M) (Neurosin) (Zyme) (SP59) (Serine protease 9) (Serine protease 18) 0.93 2 CATG_HUMAN Cathepsin G (CG) (EC 3.4.21.20) 0.93 1 GRAB_HUMAN Granzyme B (EC 3.4.21.79) (Granzyme-2) (T-cell serine protease 1-3E) (Cytotoxic T-lymphocyte proteinase 2) (Lymphocyte protease) (SECT) (Cathepsin G-like 1) (CTSGL1) (CTLA-1) (Fragmentin-2) (Human lymphocyte protein) (HLP) (C11) 0.93 3 TRYB2_HUMAN Tryptase beta-2 (Tryptase-2) (EC 3.4.21.59) (Tryptase II) 0.93 2 CFAD_HUMAN Complement factor D (EC 3.4.21.46) (C3 convertase activator) (Properdin factor D) (Adipsin) 0.93 1 TRY3_HUMAN Trypsin-3 (EC 3.4.21.4) (Trypsin III) (Brain trypsinogen) (Mesotrypsinogen) (Trypsin IV) (Serine protease 3) (Serine protease 4) 0.93 3 ELNE_HUMAN Neutrophil elastase (EC 3.4.21.37) (Elastase-2) (PMN elastase) (Bone marrow serine protease) (Medullasin) (Human leukocyte elastase) (HLE) 0.93 2 KLK1_HUMAN Kallikrein-1 (EC 3.4.21.35) (Tissue kallikrein) (Kidney/pancreas/salivary gland kallikrein) 0.93 1 PRTN3_HUMAN Myeloblastin (EC 3.4.21.76) (Leukocyte proteinase 3) (PR-3) (PR3) (AGP7) (Wegener autoantigen) (P29) (C-ANCA antigen) (Neutrophil proteinase 4) (NP-4) 0.93 1 CTRB1_HUMAN Chymotrypsinogen B (EC 3.4.21.1) [Cleaved into: Chymotrypsin B chain A, Chymotrypsin B chain B, Chymotrypsin B chain C] 0.93 3 CMA1_HUMAN Chymase (EC 3.4.21.39) (Alpha-chymase) (Mast cell protease I) 0.93 2 TRY1_HUMAN Trypsin-1 (EC 3.4.21.4) (Trypsin I) (Cationic trypsinogen) (Serine protease 1) (Beta-trypsin) [Cleaved into: Alpha-trypsin chain 1, Alpha-trypsin chain 2] 0.897 1 DNL3_HUMAN nil 0.865 1 CALCR_HUMAN Calcitonin receptor (CT-R) 0.865 1 PTHR1_HUMAN nil 0.865 1 GHRHR_HUMAN Growth hormone-releasing hormone receptor (GHRH receptor) (Growth hormone-releasing factor receptor) (GRF receptor) (GRFR) 0.848 1 DNL1_HUMAN nil 0.845 2 IVD_HUMAN Isovaleryl-CoA dehydrogenase, mitochondrial (IVD) (EC 1.3.99.10) 0.845 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) 0.845 1 ACADS_HUMAN Short-chain specific acyl-CoA dehydrogenase, mitochondrial (SCAD) (EC 1.3.99.2) (Butyryl-CoA dehydrogenase) 0.845 2 ACADM_HUMAN Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (MCAD) (EC 1.3.99.3) 0.845 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) 0.845 2 GCDH_HUMAN Glutaryl-CoA dehydrogenase, mitochondrial (GCD) (EC 1.3.99.7) 0.776 5 BCL2_HUMAN Apoptosis regulator Bcl-2 0.77 2 MGR1_HUMAN nil 0.77 1 MGR5_HUMAN nil 0.741 1 SUIS_HUMAN Sucrase-isomaltase, intestinal [Cleaved into: Sucrase (EC 3.2.1.48), Isomaltase (EC 3.2.1.10)] 0.741 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] 0.741 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)] 0.719 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) 0.719 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) 0.676 4 DCPS_HUMAN Scavenger mRNA-decapping enzyme DcpS (EC 3.-.-.-) (DCS-1) (Hint-related 7meGMP-directed hydrolase) (Histidine triad protein member 5) (HINT-5) 0.661 1 PCAF_HUMAN nil 0.614 3 MPIP2_HUMAN M-phase inducer phosphatase 2 (EC 3.1.3.48) (Dual specificity phosphatase Cdc25B) 0.572 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)] 0.572 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)] 0.556 1 SLC31_HUMAN Neutral and basic amino acid transport protein rBAT (NBAT) (B(0,+)-type amino acid transport protein) (D2h) 0.482 1 CD248_HUMAN Endosialin (Tumor endothelial marker 1) (CD antigen CD248) 0.477 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) 0.465 1 GAPR1_HUMAN Golgi-associated plant pathogenesis-related protein 1 (Golgi-associated PR-1 protein) (GAPR-1) (Glioma pathogenesis-related protein 2) (GliPR 2) 0.454 1 AT8A1_HUMAN Probable phospholipid-transporting ATPase IA (EC 3.6.3.1) (Chromaffin granule ATPase II) (ATPase class I type 8A member 1) 0.443 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) 0.443 1 SFTPD_HUMAN Pulmonary surfactant-associated protein D (SP-D) (PSP-D) (Lung surfactant protein D) (Collectin-7) 0.443 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) 0.437 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) 0.435 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) 0.361 10 GSHR_HUMAN Glutathione reductase, mitochondrial (GRase) (GR) (EC 1.8.1.7) 0.361 1 DLDH_HUMAN Dihydrolipoyl dehydrogenase, mitochondrial (EC 1.8.1.4) (Dihydrolipoamide dehydrogenase) (Glycine cleavage system L protein) 0.361 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) #### component 46: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.64 1033 SUB342 C(~C)(~C)(~O) 0.471 930 SUB690 O-C-C-C-C-C-C 0.366 1109 SUB681 O-C-C-C-C-C 0.288 1191 SUB3 >= 16 H 0.222 330 SUB778 CC1CCC(O)CC1 0.206 346 SUB819 CC1C(C)CCCC1 0.202 486 SUB336 C(~C)(~C)(~C)(~H) 0.132 1185 SUB638 O-C-C-C-C 0.042 1219 SUB375 C(~H)(~H)(~H) # positive weight on protein domain 0.437 1 PF02159 Oestrogen receptor 0.325 26 PF00105 Zinc finger, C4 type (two domains), 0.319 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.167 2 PF00191 Annexin 0.16 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.159 1 PF02155 Glucocorticoid receptor 0.156 1 PF00204 DNA gyrase B 0.156 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.156 1 PF08070 DTHCT (NUC029), region 0.114 1 PF02161 Progesterone receptor 0.086 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.083 12 PF03953 Tubulin C-terminal domain 0.083 1 PF01735 Lysophospholipase catalytic domain 0.083 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.08 8 PF00079 Serpin (serine protease inhibitor), 0.063 13 PF00005 ABC transporter 0.061 2 PF00989 PAS fold 0.06 1 PF00976 Corticotropin ACTH domain 0.06 1 PF08035 Opioids neuropeptide 0.06 1 PF12497 Estrogen receptor beta 0.06 1 PF08384 Pro-opiomelanocortin, N-terminal region 0.059 1 PF02166 Androgen receptor 0.056 10 PF00664 ABC transporter transmembrane region 0.051 3 PF00027 Cyclic nucleotide-binding domain 0.042 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.037 6 PF00168 C2 domain 0.032 2 PF00273 Serum albumin family 0.027 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.026 4 PF01477 PLAT/LH2 domain 0.026 2 PF03414 Glycosyltransferase family 6 0.024 1 PF00822 PMP-22/EMP/MP20/Claudin family 0.021 1 PF00097 Zinc finger, C3HC4 type (RING finger), 0.019 20 PF00067 Cytochrome P450 0.018 2 PF02806 Alpha amylase, C-terminal all-beta domain 0.015 4 PF03098 Animal haem peroxidase 0.014 1 PF07966 A1 Propeptide 0.014 2 PF11825 Protein of unknown function (DUF3345), 0.012 3 PF01401 Angiotensin-converting enzyme 0.011 2 PF00026 Eukaryotic aspartyl protease 0.01 2 PF00305 Lipoxygenase 0.008 1 PF07648 Kazal-type serine protease inhibitor domain 0.007 2 PF00151 Lipase 0.006 3 PF00183 Hsp90 protein 0.005 2 PF01061 ABC-2 type transporter 0.004 1 PF02394 Interleukin-1 propeptide 0.004 1 PF00340 Interleukin-1 / 18 0.004 2 PF03137 Organic Anion Transporter Polypeptide (OATP), family 0.004 6 PF00059 Lectin C-type domain 0.004 6 PF08763 Voltage gated calcium channel IQ domain 0.003 3 PF08441 Integrin alpha 0.003 3 PF00643 B-box zinc finger 0.002 4 PF00229 TNF(Tumour Necrosis Factor), family 0.002 3 PF00128 Alpha amylase, catalytic domain 0.001 1 PF02260 FATC domain 0.001 1 PF02259 FAT domain 0.001 5 PF00650 CRAL/TRIO domain 0.001 1 PF08771 Rapamycin binding domain 0.001 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.001 1 PF02180 Bcl-2 homology region 4 0.001 5 PF03765 CRAL/TRIO, N-terminus # high scoring drugs 2.942 1 34040 ergoline 2.942 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 2.942 2 15209 randrenolide 2.942 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 2.942 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 2.942 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 2.942 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 2.942 4 26644 renorphine 2.942 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 2.942 3 82153 nisolide 2.942 1 444033 lesonide 2.942 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 2.942 2 441278 tazocine 2.942 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 2.942 3 5284569 ydrocodeinone 2.942 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 2.942 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 2.942 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 2.942 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 2.942 1 446320 (2R,3S,4R,5R)-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxy-hexanamide 2.942 1 223368 (9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one 2.942 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 2.942 3 5284371 eine 2.942 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 2.942 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 2.942 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 2.942 2 40400 renorphine 2.942 1 150310 xymexrenone 2.942 2 40841 gan 2.942 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 2.942 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 2.942 1 221493 (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]pentanoic acid 2.942 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 2.942 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 2.942 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 2.942 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 2.942 1 6018 3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-one 2.942 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 2.942 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 2.942 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 2.942 1 5281010 (3Z)-3-[(2E)-2-[7a-methyl-1-[(E)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methyl-cyclohexanol 2.942 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 2.942 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 2.942 2 36314 litaxel 2.942 2 148124 etaxel 2.942 1 63006 esonide 2.942 5 60663 [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] 2-methoxyacetate 2.942 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 2.942 2 31304 rotoxinum 2.942 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 2.942 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 2.942 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 2.942 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 2.942 2 9642 ocinonide 2.942 2 5359421 ydromorphine 2.942 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 2.942 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 2.942 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 2.942 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 2.942 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 2.942 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 2.942 1 31401 (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid 2.942 2 6215 andone 2.942 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 2.942 1 5362417 4-[[1-[(2S)-3-indan-5-yloxy-2-(2-methoxyethoxymethyl)-3-oxo-propyl]cyclopentanecarbonyl]amino]cyclohexanecarboxylic acid 2.942 1 5311066 dnacinolone 2.942 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 2.942 1 448384 (2S)-2-[2-(1,3-dioxoisoindolin-2-yl)ethyl]-4-[4-(4-ethoxyphenyl)phenyl]-4-oxo-butanoic acid 2.942 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 2.942 5 5360696 tromethorphan 2.942 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 2.942 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 2.942 1 5462328 cetylmorphine 2.942 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 2.942 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 2.942 1 13769 (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione 2.942 2 208902 N-[2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e]benzofuran-8-yl]ethyl]propanamide 2.942 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 2.942 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 2.942 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 2.942 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 2.942 2 443958 inonide 2.942 0 8955 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone 2.942 1 5359271 ylmorphine 2.942 2 6323490 ABUTIN 2.942 8 26721 rphine 2.942 7 60164 6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylic acid 2.942 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 2.942 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 2.942 1 5359272 orphanol 2.942 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 2.942 6 2342 [3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl] acetate 2.942 2 16129618 Unknown 2.942 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 2.942 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 2.942 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 2.942 1 16131215 relix 2.942 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 2.942 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 2.942 2 5381226 ampicin # high scoring proteins 21.283 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 19.152 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 10.729 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 9.051 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 6.968 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 6.962 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 6.73 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] 5.074 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 5.074 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 4.705 8 RXRB_HUMAN Retinoic acid receptor RXR-beta (Retinoid X receptor beta) (Nuclear receptor subfamily 2 group B member 2) 4.705 10 RARG2_HUMAN nil 4.705 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) 4.705 6 RARG1_HUMAN nil 4.705 6 MCR_HUMAN Mineralocorticoid receptor (MR) (Nuclear receptor subfamily 3 group C member 2) 4.705 9 VDR_HUMAN Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily 1 group I member 1) 4.705 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) 4.705 7 PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (PPAR-alpha) (Nuclear receptor subfamily 1 group C member 1) 4.705 1 THB2_HUMAN nil 4.705 1 ERR3_HUMAN Estrogen-related receptor gamma (Estrogen receptor-related protein 3) (ERR gamma-2) (Nuclear receptor subfamily 3 group B member 3) 4.705 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) 4.705 6 PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group C member 3) 4.705 6 PXR_HUMAN nil 4.705 7 RARA_HUMAN Retinoic acid receptor alpha (RAR-alpha) (Nuclear receptor subfamily 1 group B member 1) 4.705 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) 4.705 8 THB1_HUMAN nil 4.705 1 HNF4G_HUMAN Hepatocyte nuclear factor 4-gamma (HNF-4-gamma) (Nuclear receptor subfamily 2 group A member 2) 4.705 7 RARB_HUMAN Retinoic acid receptor beta (RAR-beta) (Nuclear receptor subfamily 1 group B member 2) (RAR-epsilon) (HBV-activated protein) 4.705 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) 4.392 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) 4.392 21 ANXA1_HUMAN Annexin A1 (Annexin-1) (Annexin I) (Lipocortin I) (Calpactin-2) (Calpactin II) (Chromobindin-9) (p35) (Phospholipase A2 inhibitory protein) 3.626 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)] 2.67 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) 2.67 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) 2.268 2 DAX1_HUMAN nil 1.747 2 TBB4Q_HUMAN Putative tubulin beta-4q chain 1.747 6 TBB1_HUMAN Tubulin beta-1 chain 1.747 2 TBB4_HUMAN Tubulin beta-4 chain (Tubulin 5 beta) 1.747 2 TBAK_HUMAN nil 1.747 2 TBA3_HUMAN nil 1.747 2 TBA2_HUMAN nil 1.747 2 TBA1_HUMAN nil 1.747 6 TBB2_HUMAN nil 1.747 2 TBB3_HUMAN Tubulin beta-3 chain (Tubulin beta-III) (Tubulin beta-4 chain) 1.747 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 1.747 2 TBA8_HUMAN Tubulin alpha-8 chain (Alpha-tubulin 8) (Tubulin alpha chain-like 2) 1.747 2 TBA6_HUMAN nil 1.514 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 1.514 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 1.514 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) 1.504 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 1.377 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 1.253 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) 1.253 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 1.253 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) 1.253 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) 1.253 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) 1.253 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) 1.253 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 1.253 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 1.253 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) 1.253 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 1.035 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) 0.995 17 CBG_HUMAN Corticosteroid-binding globulin (CBG) (Transcortin) (Serpin A6) 0.995 1 SPB5_HUMAN Serpin B5 (Peptidase inhibitor 5) (PI-5) (Maspin) 0.995 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)] 0.995 5 PAI1_HUMAN Plasminogen activator inhibitor 1 (PAI-1) (PAI) (Endothelial plasminogen activator inhibitor) (Serpin E1) 0.995 2 HEP2_HUMAN Heparin cofactor 2 (Heparin cofactor II) (HC-II) (Protease inhibitor leuserpin-2) (HLS2) (Serpin D1) 0.995 4 ANT3_HUMAN Antithrombin-III (ATIII) (Serpin C1) 0.995 2 THBG_HUMAN Thyroxine-binding globulin (T4-binding globulin) (Serpin A7) 0.995 2 A1AT_HUMAN Alpha-1-antitrypsin (Alpha-1 protease inhibitor) (Alpha-1-antiproteinase) (Serpin A1) [Cleaved into: Short peptide from AAT (SPAAT)] 0.936 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 0.818 8 CCG1_HUMAN Voltage-dependent calcium channel gamma-1 subunit (Dihydropyridine-sensitive L-type, skeletal muscle calcium channel subunit gamma) 0.787 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 0.787 59 ALBU_HUMAN Serum albumin 0.785 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) 0.755 3 RENI_HUMAN Renin (EC 3.4.23.15) (Angiotensinogenase) 0.703 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) 0.703 1 ABCG1_HUMAN ATP-binding cassette sub-family G member 1 (ATP-binding cassette transporter 8) (White protein homolog) 0.661 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 0.661 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 0.624 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] 0.624 1 Q9NY01_HUMAN nil 0.622 1 GASR_HUMAN Gastrin/cholecystokinin type B receptor (CCK-B receptor) (CCK-BR) (Cholecystokinin-2 receptor) (CCK2-R) 0.622 1 SSR1_HUMAN Somatostatin receptor type 1 (SS-1-R) (SS1-R) (SS1R) (SRIF-2) 0.622 1 FPR1_HUMAN fMet-Leu-Phe receptor (fMLP receptor) (N-formyl peptide receptor) (FPR) (N-formylpeptide chemoattractant receptor) 0.622 2 AA3R_HUMAN Adenosine receptor A3 0.622 51 DRD2_HUMAN D(2) dopamine receptor (Dopamine D2 receptor) 0.622 1 FFAR1_HUMAN Free fatty acid receptor 1 (G-protein coupled receptor 40) 0.622 2 MTR1A_HUMAN Melatonin receptor type 1A (Mel1a receptor) (Mel-1A-R) 0.622 1 PD2R_HUMAN Prostaglandin D2 receptor (PGD2 receptor) (PGD receptor) (Prostanoid DP receptor) 0.622 3 GNRR2_HUMAN Putative gonadotropin-releasing hormone II receptor (GnRH II receptor) (GnRH-II-R) (Type II GnRH receptor) 0.622 3 PE2R2_HUMAN Prostaglandin E2 receptor EP2 subtype (PGE2 receptor EP2 subtype) (PGE receptor EP2 subtype) (Prostanoid EP2 receptor) 0.622 10 ADA2C_HUMAN Alpha-2C adrenergic receptor (Alpha-2C adrenoreceptor) (Alpha-2C adrenoceptor) (Alpha-2CAR) (Alpha-2 adrenergic receptor subtype C4) 0.622 1 PE2R4_HUMAN Prostaglandin E2 receptor EP4 subtype (PGE2 receptor EP4 subtype) (PGE receptor EP4 subtype) (Prostanoid EP4 receptor) 0.622 18 OPRK_HUMAN Kappa-type opioid receptor (K-OR-1) (KOR-1) 0.622 1 OPRX_HUMAN Nociceptin receptor (Orphanin FQ receptor) (Kappa-type 3 opioid receptor) (KOR-3) 0.622 1 HRH3_HUMAN Histamine H3 receptor (HH3R) (H3R) (G-protein coupled receptor 97) 0.622 1 TAAR1_HUMAN Trace amine-associated receptor 1 (Trace amine receptor 1) (TaR-1) 0.622 5 PE2R1_HUMAN Prostaglandin E2 receptor EP1 subtype (PGE2 receptor EP1 subtype) (PGE receptor EP1 subtype) (Prostanoid EP1 receptor) 0.622 1 TA2R_HUMAN Thromboxane A2 receptor (TXA2-R) (Prostanoid TP receptor) #### component 47: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.542 1 SUB95 >= 1 Au 0.542 1 SUB324 P-H 0.369 17 SUB133 >= 1 saturated or aromatic heteroatom-containing ring size 4 0.345 23 SUB130 >= 1 any ring size 4 0.27 3 SUB411 P(~C)(~C) 0.266 13 SUB132 >= 1 saturated or aromatic nitrogen-containing ring size 4 0.071 3 SUB49 >= 4 I 0.07 10 SUB48 >= 2 I 0.053 9 SUB349 C(~C)(~H)(~P) 0.015 1 SUB107 >= 1 Gd 0.015 1 SUB94 >= 1 Pt 0.011 1 SUB99 >= 1 Bi # positive weight on protein domain 0.615 2 PF00273 Serum albumin family 0.476 1 PF12179 I-kappa-kinase-beta NEMO binding domain 0.447 1 PF08534 Redoxin 0.232 2 PF00854 POT family 0.129 1 PF09396 Thrombin light chain 0.109 1 PF00452 Apoptosis regulator proteins, Bcl-2 family 0.109 1 PF02180 Bcl-2 homology region 4 0.082 1 PF02460 Patched family 0.081 1 PF01731 Arylesterase 0.081 1 PF03062 MBOAT family 0.078 2 PF00151 Lipase 0.064 43 PF00069 Protein kinase domain 0.055 1 PF01431 Peptidase family M13 0.055 1 PF05649 Peptidase family M13 0.055 3 PF01401 Angiotensin-converting enzyme 0.054 1 PF00975 Thioesterase domain 0.054 1 PF02801 Beta-ketoacyl synthase, C-terminal domain 0.054 1 PF00109 Beta-ketoacyl synthase, N-terminal domain 0.054 1 PF08659 KR domain 0.054 1 PF00698 Acyl transferase domain 0.047 4 PF01477 PLAT/LH2 domain 0.045 3 PF01433 Peptidase family M1 0.04 6 PF00051 Kringle domain 0.039 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.031 1 PF00576 HIUase/Transthyretin family 0.03 5 PF00343 Carbohydrate phosphorylase 0.03 3 PF00550 Phosphopantetheine attachment site 0.026 1 PF07970 Endoplasmic reticulum vesicle transporter 0.026 1 PF00134 Cyclin, N-terminal domain 0.026 1 PF02984 Cyclin, C-terminal domain 0.026 1 PF12126 Protein of unknown function (DUF3583), 0.025 6 PF00059 Lectin C-type domain 0.024 1 PF03957 Jun-like transcription factor 0.024 12 PF03953 Tubulin C-terminal domain 0.024 1 PF00489 Interleukin-6/G-CSF/MGF family 0.024 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.021 10 PF07645 Calcium-binding EGF domain 0.021 1 PF02423 Ornithine cyclodeaminase/mu-crystallin family 0.019 10 PF00664 ABC transporter transmembrane region 0.015 2 PF00170 bZIP transcription factor 0.014 13 PF00005 ABC transporter 0.014 9 PF00107 Zinc-binding dehydrogenase 0.013 3 PF00643 B-box zinc finger 0.01 27 PF00089 Trypsin 0.007 6 PF00433 Protein kinase C terminal domain 0.003 13 PF00169 PH domain 0.002 1 PF00328 Histidine acid phosphatase 0.002 3 PF00462 Glutaredoxin 0.001 4 PF03098 Animal haem peroxidase # high scoring drugs 54.129 3 6333901 gold(1+); 3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-thiolate; triethylphosphonium 10.056 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 10.056 1 9574101 ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxo-ethyl]amino]acetate 10.056 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 10.056 1 445459 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenyl-propanoyl]azetidine-3-carboxylic acid 10.056 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 10.056 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 10.056 3 150311 (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-(4-hydroxyphenyl)azetidin-2-one 10.056 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 10.056 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 10.056 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 10.056 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 10.056 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 10.056 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 7.345 1 5478838 (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxy-phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid 7.345 2 55891 (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxy-propoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid 6.858 2 36314 litaxel 6.858 3 3034010 [(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2S)-2-formamido-4-methyl-pentanoate 6.858 11 518740 2,4,5-trioxa-1,3-diarsabicyclo[1.1.1]pentane 6.858 2 148124 etaxel 3.621 1 498142 azanide; cyclobutane-1,1-dicarboxylic acid; platinum 2.979 1 5287890 N-cyclobutyl-N-cyclopentyl-formamide 2.979 1 6436135 4-[3-[(E)-2-(4-cyclobutylthiazol-2-yl)vinyl]anilino]-2,2-diethyl-4-oxo-butanoic acid 2.979 3 5360630 buphine 2.979 3 5361092 orphanol 2.979 2 5210 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethyl-butan-1-amine 2.571 1 65552 2-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]acetic acid 2.571 6 5819 (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid 2.571 1 3739 3-[[6-(3-carboxy-2,4,6-triiodo-anilino)-6-oxo-hexanoyl]amino]-2,4,6-triiodo-benzoic acid 0.809 1 24244 ubine iodide 0.809 1 8631 2-hydroxy-3,5-diiodo-benzoic acid 0.809 1 5803 2-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]acetic acid 0.809 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 0.809 6 5920 (2S)-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid 0.809 0 24485 diiodomercury 0.809 3 2157 (2-butylbenzofuran-3-yl)-[4-(2-diethylaminoethyloxy)-3,5-diiodo-phenyl]methanone 0.623 1 446833 [(1R)-1-(1-naphthyl)-2-(2-naphthyl)-2-oxo-ethyl]phosphonic acid 0.623 1 447336 [(R)-(benzylamino)-phenyl-methyl]phosphonic acid 0.623 1 124992 (2S)-2-amino-5-[(2-phosphonoacetyl)amino]pentanoic acid 0.623 1 104799 1-(2-chloroethyl)-3-(1-diethoxyphosphorylethyl)-1-nitroso-urea 0.623 1 3711 3-[3-(2-amino-2-oxo-ethyl)-1-benzyl-2-methyl-indol-5-yl]oxypropylphosphonic acid 0.623 2 656932 [(1R)-2-[3-[methyl-[1-(naphthalene-2-carbonyl)-4-piperidyl]carbamoyl]-2-naphthyl]-1-(1-naphthyl)-2-oxo-ethyl]phosphonic acid 0.497 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 0.336 2 16682734 3,5-dioxa-4l^{2}-bismabicyclo[4.4.0]deca-1(10),6,8-trien-2-one hydrate # high scoring proteins 18.43 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) 16.965 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) 16.502 59 ALBU_HUMAN Serum albumin 16.455 2 VTDB_HUMAN Vitamin D-binding protein (DBP) (VDB) (Group-specific component) (Gc-globulin) 11.113 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)] 8.266 5 BCL2_HUMAN Apoptosis regulator Bcl-2 6.232 1 S15A2_HUMAN Solute carrier family 15 member 2 (Peptide transporter 2) (Oligopeptide transporter, kidney isoform) (Kidney H(+)/peptide cotransporter) 6.232 3 S15A1_HUMAN Solute carrier family 15 member 1 (Peptide transporter 1) (Oligopeptide transporter, small intestine isoform) (Intestinal H(+)/peptide cotransporter) 6.14 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] 4.181 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) 3.125 1 NPCL1_HUMAN Niemann-Pick C1-like protein 1 3.084 2 SOAT1_HUMAN Sterol O-acyltransferase 1 (EC 2.3.1.26) (Cholesterol acyltransferase 1) (Acyl-coenzyme A:cholesterol acyltransferase 1) (ACAT-1) 3.073 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) 2.971 3 LIPL_HUMAN Lipoprotein lipase (LPL) (EC 3.1.1.34) 2.971 2 LIPP_HUMAN Pancreatic triacylglycerol lipase (Pancreatic lipase) (PL) (EC 3.1.1.3) 1.957 1 CCND1_HUMAN G1/S-specific cyclin-D1 (PRAD1 oncogene) (B-cell lymphoma 1 protein) (BCL-1) (BCL-1 oncogene) 1.285 3 JUN_HUMAN Transcription factor AP-1 (Activator protein 1) (AP1) (Proto-oncogene c-Jun) (V-jun avian sarcoma virus 17 oncogene homolog) (p39) 1.26 1 Q96S41_HUMAN nil 1.204 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] 1.204 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] 1.204 9 ACET_HUMAN nil 1.185 18 TTHY_HUMAN Transthyretin (Prealbumin) (TBPA) (TTR) (ATTR) 0.978 1 ERGI2_HUMAN Endoplasmic reticulum-Golgi intermediate compartment protein 2 0.976 1 AMPE_HUMAN Glutamyl aminopeptidase (EAP) (EC 3.4.11.7) (Aminopeptidase A) (AP-A) (Differentiation antigen gp160) (CD antigen CD249) 0.976 2 AMPN_HUMAN Aminopeptidase N (AP-N) (hAPN) (EC 3.4.11.2) (Alanyl aminopeptidase) (Microsomal aminopeptidase) (Aminopeptidase M) (AP-M) (gp150) (Myeloid plasma membrane glycoprotein CD13) (CD antigen CD13) 0.891 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) 0.878 3 LKHA4_HUMAN Leukotriene A-4 hydrolase (LTA-4 hydrolase) (EC 3.3.2.6) (Leukotriene A(4) hydrolase) 0.803 1 PROS_HUMAN Vitamin K-dependent protein S 0.795 1 CRYM_HUMAN Mu-crystallin homolog (NADP-regulated thyroid-hormone-binding protein) 0.683 1 APOA_HUMAN Apolipoprotein(a) (Apo(a)) (Lp(a)) (EC 3.4.21.-) 0.683 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] 0.657 1 ACPM_HUMAN Acyl carrier protein, mitochondrial (ACP) (NADH-ubiquinone oxidoreductase 9.6 kDa subunit) (CI-SDAP) 0.646 1 CD248_HUMAN Endosialin (Tumor endothelial marker 1) (CD antigen CD248) 0.641 3 LOX15_HUMAN Arachidonate 15-lipoxygenase (15-LOX) (EC 1.13.11.33) (Arachidonate omega-6 lipoxygenase) 0.641 11 LOX5_HUMAN Arachidonate 5-lipoxygenase (5-lipoxygenase) (5-LO) (EC 1.13.11.34) 0.623 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] 0.623 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] 0.623 1 PROZ_HUMAN Vitamin K-dependent protein Z 0.623 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] 0.623 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] 0.592 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] 0.547 1 FTHFD_HUMAN 10-formyltetrahydrofolate dehydrogenase (10-FTHFDH) (EC 1.5.1.6) (Aldehyde dehydrogenase family 1 member L1) 0.52 2 TBB3_HUMAN Tubulin beta-3 chain (Tubulin beta-III) (Tubulin beta-4 chain) 0.52 2 TBAK_HUMAN nil 0.52 2 TBA1_HUMAN nil 0.52 2 TBB4_HUMAN Tubulin beta-4 chain (Tubulin 5 beta) 0.52 2 TBA2_HUMAN nil 0.52 6 TBB2_HUMAN nil 0.52 2 TBB4Q_HUMAN Putative tubulin beta-4q chain 0.52 2 TBA3_HUMAN nil 0.52 2 TBA8_HUMAN Tubulin alpha-8 chain (Alpha-tubulin 8) (Tubulin alpha chain-like 2) 0.52 2 TBA6_HUMAN nil 0.52 2 TBB2C_HUMAN Tubulin beta-2C chain (Tubulin beta-2 chain) 0.52 6 TBB1_HUMAN Tubulin beta-1 chain 0.509 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) 0.508 1 PYGM_HUMAN Glycogen phosphorylase, muscle form (EC 2.4.1.1) (Myophosphorylase) 0.508 11 PYGL_HUMAN Glycogen phosphorylase, liver form (EC 2.4.1.1) 0.508 1 Q59GM9_HUMAN Phosphorylase (EC 2.4.1.1) (Fragment) 0.508 1 Q5JWL9_HUMAN Phosphorylase (EC 2.4.1.1) (Fragment) 0.508 1 PYGB_HUMAN Glycogen phosphorylase, brain form (EC 2.4.1.1) 0.503 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) 0.48 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) 0.451 3 KPCT_HUMAN Protein kinase C theta type (EC 2.7.11.13) (nPKC-theta) 0.447 2 HGF_HUMAN Hepatocyte growth factor (Scatter factor) (SF) (Hepatopoeitin-A) [Cleaved into: Hepatocyte growth factor alpha chain, Hepatocyte growth factor beta chain] 0.447 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] 0.393 1 ARBK2_HUMAN Beta-adrenergic receptor kinase 2 (Beta-ARK-2) (EC 2.7.11.15) (G-protein-coupled receptor kinase 3) 0.393 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) 0.393 1 ARBK1_HUMAN Beta-adrenergic receptor kinase 1 (Beta-ARK-1) (EC 2.7.11.15) (G-protein coupled receptor kinase 2) 0.393 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) 0.384 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) 0.384 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 0.384 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) 0.384 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) 0.384 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 0.384 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 0.384 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) 0.384 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) 0.384 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 0.384 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) 0.38 1 KPCB_HUMAN Protein kinase C beta type (PKC-beta) (PKC-B) (EC 2.7.11.13) 0.38 2 KPCA_HUMAN Protein kinase C alpha type (PKC-alpha) (PKC-A) (EC 2.7.11.13) 0.376 15 MK14_HUMAN Mitogen-activated protein kinase 14 (MAP kinase 14) (MAPK 14) (EC 2.7.11.24) (Mitogen-activated protein kinase p38 alpha) (MAP kinase p38 alpha) (Cytokine suppressive anti-inflammatory drug-binding protein) (CSAID-binding protein) (CSBP) (MAX-interacting protein 2) (MAP kinase MXI2) (SAPK2A) 0.376 6 O75100_HUMAN D-HSCDK2 0.376 2 MAPK2_HUMAN MAP kinase-activated protein kinase 2 (MAPK-activated protein kinase 2) (MAPKAP kinase 2) (MAPKAPK-2) (MK2) (EC 2.7.11.1) 0.376 5 PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (hPDK1) (EC 2.7.11.1) 0.376 11 PIM1_HUMAN Proto-oncogene serine/threonine-protein kinase pim-1 (EC 2.7.11.1) 0.376 2 MK01_HUMAN Mitogen-activated protein kinase 1 (MAP kinase 1) (MAPK 1) (EC 2.7.11.24) (Extracellular signal-regulated kinase 2) (ERK-2) (Mitogen-activated protein kinase 2) (MAP kinase 2) (MAPK 2) (MAP kinase isoform p42) (p42-MAPK) (ERT1) 0.376 1 CDK9_HUMAN Cell division protein kinase 9 (EC 2.7.11.22) (EC 2.7.11.23) (Cyclin-dependent kinase 9) (Serine/threonine-protein kinase PITALRE) (Cell division cycle 2-like protein kinase 4) (C-2K) 0.376 2 CDK4_HUMAN Cell division protein kinase 4 (EC 2.7.11.22) (Cyclin-dependent kinase 4) (PSK-J3) 0.376 1 MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (MAP kinase kinase 1) (MAPKK 1) (EC 2.7.12.2) (ERK activator kinase 1) (MAPK/ERK kinase 1) (MEK 1) 0.376 2 CSK21_HUMAN Casein kinase II subunit alpha (CK II alpha) (EC 2.7.11.1) 0.376 2 CDK7_HUMAN Cell division protein kinase 7 (EC 2.7.11.22) (EC 2.7.11.23) (CDK-activating kinase) (CAK) (CAK1) (TFIIH basal transcription factor complex kinase subunit) (39 kDa protein kinase) (p39 Mo15) (STK1) 0.376 3 AAPK1_HUMAN 5'-AMP-activated protein kinase catalytic subunit alpha-1 (AMPK subunit alpha-1) (EC 2.7.11.1) 0.376 36 CDK2_HUMAN Cell division protein kinase 2 (EC 2.7.11.22) (p33 protein kinase) 0.376 6 CDK5_HUMAN Cell division protein kinase 5 (EC 2.7.11.22) (Cyclin-dependent kinase 5) (Tau protein kinase II catalytic subunit) (TPKII catalytic subunit) (Serine/threonine-protein kinase PSSALRE) 0.376 1 CDK8_HUMAN Cell division protein kinase 8 (EC 2.7.11.22) (EC 2.7.11.23) (Cyclin-dependent kinase 8) (Mediator of RNA polymerase II transcription subunit CDK8) (Mediator complex subunit CDK8) (Protein kinase K35) 0.376 2 MK12_HUMAN Mitogen-activated protein kinase 12 (MAP kinase 12) (MAPK 12) (EC 2.7.11.24) (Extracellular signal-regulated kinase 6) (ERK-6) (Stress-activated protein kinase 3) (Mitogen-activated protein kinase p38 gamma) (MAP kinase p38 gamma) 0.376 5 MK10_HUMAN Mitogen-activated protein kinase 10 (MAP kinase 10) (MAPK 10) (EC 2.7.11.24) (Stress-activated protein kinase JNK3) (c-Jun N-terminal kinase 3) (MAP kinase p49 3F12) 0.376 1 CLK1_HUMAN Dual specificity protein kinase CLK1 (EC 2.7.12.1) (CDC-like kinase 1) 0.376 2 STK6_HUMAN Serine/threonine-protein kinase 6 (EC 2.7.11.1) (Aurora kinase A) (Serine/threonine-protein kinase aurora-A) (Serine/threonine-protein kinase 15) (Aurora/IPL1-related kinase 1) (Aurora-related kinase 1) (ARK-1) (hARK1) (Breast tumor-amplified kinase) #### component 48: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.655 861 SUB550 N-C-C:C 0.375 768 SUB629 C-N-C-C:C 0.317 649 SUB658 C-N-C:C-C 0.317 649 SUB586 C-C:C-N-C 0.317 666 SUB496 C-N-C:C 0.294 943 SUB465 N-C-C=C 0.155 740 SUB377 C(~N)(:C) 0.141 724 SUB546 N-C:C-C # positive weight on protein domain 0.325 1 PF03073 TspO/MBR family 0.323 4 PF00194 Eukaryotic-type carbonic anhydrase 0.251 1 PF00186 Dihydrofolate reductase 0.181 43 PF00069 Protein kinase domain 0.14 2 PF01048 Phosphorylase superfamily 0.132 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.131 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.125 3 PF08403 Amino acid permease N-terminal 0.111 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.111 1 PF00204 DNA gyrase B 0.111 1 PF08070 DTHCT (NUC029), region 0.096 8 PF06512 Sodium ion transport-associated 0.076 2 PF03493 Calcium-activated BK potassium channel alpha subunit 0.076 2 PF02254 TrkA-N domain 0.065 13 PF00005 ABC transporter 0.061 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.049 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.044 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.043 2 PF01126 Heme oxygenase 0.037 4 PF00962 Adenosine/AMP deaminase 0.034 2 PF01061 ABC-2 type transporter 0.034 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.033 18 PF00017 SH2 domain 0.031 29 PF00520 Ion transport protein 0.03 20 PF02932 Neurotransmitter-gated ion-channel transmembrane region 0.03 20 PF02931 Neurotransmitter-gated ion-channel ligand binding domain 0.029 11 PF00018 SH3 domain 0.027 3 PF01590 GAF domain 0.025 10 PF00664 ABC transporter transmembrane region 0.021 5 PF00571 CBS domain 0.02 4 PF00042 Globin 0.018 3 PF00102 Protein-tyrosine phosphatase 0.017 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.017 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain 0.014 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.012 3 PF00156 Phosphoribosyl transferase domain 0.01 8 PF00464 Serine hydroxymethyltransferase 0.009 2 PF08919 F-actin binding 0.008 6 PF00858 Amiloride-sensitive sodium channel 0.007 3 PF00725 3-hydroxyacyl-CoA dehydrogenase, C-terminal domain 0.007 1 PF01268 Formate--tetrahydrofolate ligase 0.007 3 PF02737 3-hydroxyacyl-CoA dehydrogenase, NAD binding domain 0.005 16 PF00282 Pyridoxal-dependent decarboxylase conserved domain # high scoring drugs 3.1 0 3510 1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-7-yl)indazole-3-carboxamide 3.1 2 5212 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one 3.1 1 657135 2,3-dihydroxy-1-methyl-quinolin-4-one 3.1 1 36339 ethyl 3-(1-phenylethyl)imidazole-4-carboxylate 3.1 1 5487 6-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-7-amine 3.1 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 3.1 1 448668 (2S)-1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol 3.1 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 3.1 1 5289420 O-propyl N-(4-sulfamoylphenyl)carbamothioate 3.1 1 5289110 N4,N6-bis[(4-fluoro-3-methyl-phenyl)methyl]pyrimidine-4,6-dicarboxamide 3.1 0 123606 N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine 3.1 1 449096 4-[methyl-[[5-(2-pyridyl)-2-thienyl]sulfonyl]amino]benzenecarbohydroxamic acid 3.1 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 3.1 1 27934 3-[2-(4-pyridyl)ethyl]-1H-indole 3.1 1 5289111 N4,N6-bis(3-pyridylmethyl)pyrimidine-4,6-dicarboxamide 3.1 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 3.1 1 176870 N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine 3.1 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 3.1 2 441185 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-3-yl]ethanone 3.1 2 3826 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid 3.1 1 1714 6,7-dimethoxy-N-(3-methylsulfanylphenyl)quinazolin-4-amine 3.1 1 4369524 5-(4,4-dimethyl-2-thioxo-1H-3,1-benzoxazin-6-yl)-1-methyl-pyrrole-2-carbonitrile 3.1 0 9681 hysergide 3.1 1 447392 2-[[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-1-naphthyl]-oxalo-amino]benzoic acid 3.1 3 4199 4-methyl-N-(2-morpholinoethyl)-6-phenyl-pyridazin-3-amine 3.1 1 3202 ethyl-(3-hydroxyphenyl)-dimethyl-ammonium 3.1 1 657095 3-(4-amino-1-tert-butyl-pyrazolo[3,4-d]pyrimidin-3-yl)phenol 3.1 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 3.1 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 3.1 1 123631 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine 3.1 1 5556 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 3.1 2 1983 N-(4-hydroxyphenyl)acetamide 3.1 2 4197 6-methyl-2-oxo-5-(4-pyridyl)-1H-pyridine-3-carbonitrile 3.1 0 5078 N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine 3.1 2 3440 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid 3.1 1 149096 OFLOXACIN 3.1 2 5353980 (3E)-6-oxo-3-[[4-(2-pyridylsulfamoyl)phenyl]hydrazono]cyclohexa-1,4-diene-1-carboxylic acid 3.1 10 72287 (2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethyl-propan-1-amine 3.1 7 2118 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 3.1 5 3108 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(1-piperidyl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol 3.1 3 13342 blastine 3.1 1 16133850 IPARATIDE 3.1 3 4740 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione 3.1 1 2216 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine 3.1 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 3.1 2 62296 N-[3-methyl-1-[2-(2-thienyl)ethyl]-4-piperidyl]-N-phenyl-propanamide 3.1 1 7099 acridine-3,6-diamine 3.1 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 3.1 9 4192 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine 3.1 1 447815 5-methyl-6-[(3,4,5-trimethoxy-N-methyl-anilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine 3.1 1 5280452 (3E)-3-[hydroxy-(2-pyridylamino)methylene]-2-methyl-1,1-dioxo-benzo[e]thiazin-4-one 3.1 1 5288238 3-(4-fluorophenyl)-1-hydroxy-2-(4-pyridyl)pyrrolo[3,2-b]pyridine 3.1 2 2764 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 3.1 6 237 N4-(6-chloro-2-methoxy-acridin-9-yl)-N1,N1-diethyl-pentane-1,4-diamine 3.1 1 3922 6-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)cyclopropyl]pyridine-3-carboxylic acid 3.1 1 3373 ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate 3.1 1 124087 loratadine 3.1 2 3162 N,N-dimethyl-2-[1-phenyl-1-(2-pyridyl)ethoxy]ethanamine 3.1 1 445940 1-[(2-amino-7H-purin-6-yl)oxy]-3-methyl-butan-2-one 3.1 1 2218 N',N'-diethyl-N-indan-2-yl-N-phenyl-propane-1,3-diamine 3.1 3 4679 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole 3.1 1 60815 methyl 1-(3-methoxy-3-oxo-propyl)-4-(N-propanoylanilino)piperidine-4-carboxylate 3.1 2 3372 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol 3.1 1 37632 1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethyl-methanamine 3.1 1 444732 (2E,4E,6R)-7-(4-dimethylaminophenyl)-4,6-dimethyl-7-oxo-hepta-2,4-dienehydroxamic acid 3.1 1 657108 5-chloro-N-[2-[cyclopentyl(2-hydroxyethyl)amino]-2-oxo-ethyl]-1H-indole-2-carboxamide 3.1 1 1400 1-tert-butyl-3-(p-tolyl)pyrazolo[3,4-d]pyrimidin-4-amine 3.1 3 5452 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine 3.1 2 5362124 2-[(3S)-3-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid 3.1 2 5362391 5-[(E)-[3-pyridyl-[3-(trifluoromethyl)phenyl]methylene]amino]oxypentanoic acid 3.1 1 60817 2-amino-7-(3-pyridylmethyl)-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 3.1 1 3478 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide 3.1 2 3371 2-[3-(trifluoromethyl)anilino]benzoic acid 3.1 2 16129715 Unknown 3.1 1 17134 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide 3.1 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 3.1 1 5326713 methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-dimethylaminophenyl)phenyl]methyl]amino]phenyl]prop-2-enoate 3.1 1 5245 [1-hydroxy-1-phosphono-2-(3-pyridyl)ethyl]phosphonic acid 3.1 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 3.1 1 3543 N2-(4-aminocyclohexyl)-N6-benzyl-9-cyclopentyl-purine-2,6-diamine 3.1 2 6759 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 3.1 1 2554 benzo[b][1]benzazepine-11-carboxamide 3.1 1 447873 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 3.1 1 97297 (2R,3R,4S,5R)-2-(4-amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 3.1 2 119182 (2R,3R,4S,5R)-5-(6-amino-2-chloro-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol 3.1 1 6236 sodium [(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-methyl-amino]methanesulfonate 3.1 1 444499 7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 3.1 3 190 7H-purin-6-amine 3.1 5 8223 otamin 3.1 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 3.1 1 19861 TADINE 3.1 1 4369171 2-(3-methoxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 3.1 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 3.1 5 5311 8-(hydroxyamino)-8-oxo-N-phenyl-octanamide 3.1 1 4369172 2-(3-hydroxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide 3.1 2 2809 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid 3.1 2 5070 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine 3.1 1 439176 (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol 3.1 1 8226 hylergonovine 3.1 3 1676 3-propyl-7H-purine-2,6-dione # high scoring proteins 13.268 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 12.339 19 BZRP_HUMAN nil 9.564 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 6.161 21 CAH1_HUMAN Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonic anhydrase I) (CA-I) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) 6.161 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) 6.161 65 CAH2_HUMAN Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonic anhydrase II) (CA-II) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) 6.161 11 CAH4_HUMAN Carbonic anhydrase 4 (EC 4.2.1.1) (Carbonic anhydrase IV) (CA-IV) (Carbonate dehydratase IV) 4.339 1 Q5SQR9_HUMAN nil 4.339 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) 3.765 5 MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (EC 2.4.2.28) (5'-methylthioadenosine phosphorylase) (MTA phosphorylase) (MTAPase) 3.765 12 PNPH_HUMAN Purine nucleoside phosphorylase (PNP) (EC 2.4.2.1) (Inosine phosphorylase) 2.768 2 S12A2_HUMAN Solute carrier family 12 member 2 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 1) (Basolateral Na-K-Cl symporter) 2.768 8 S12A3_HUMAN Solute carrier family 12 member 3 (Thiazide-sensitive sodium-chloride cotransporter) (Na-Cl symporter) 2.768 12 S12A1_HUMAN Solute carrier family 12 member 1 (Bumetanide-sensitive sodium-(potassium)-chloride cotransporter 2) (Kidney-specific Na-K-Cl symporter) 2.333 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 2.008 10 PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE) 2.008 2 PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) (Cyclic GMP-stimulated phosphodiesterase) (CGS-PDE) (cGSPDE) 2.008 1 PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17) (EC 3.1.4.35) 1.697 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 1.618 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) 1.618 1 ABCG1_HUMAN ATP-binding cassette sub-family G member 1 (ATP-binding cassette transporter 8) (White protein homolog) 1.527 14 SC10A_HUMAN nil 1.527 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) 1.527 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) 1.527 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) 1.527 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) 1.527 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) 1.527 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) 1.527 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) 1.413 1 PDE9A_HUMAN High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (EC 3.1.4.35) 1.413 10 PDE4A_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4A (EC 3.1.4.17) (DPDE2) (PDE46) 1.413 2 PDE7A_HUMAN High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A (EC 3.1.4.17) (HCP1) (TM22) 1.413 1 PDE1B_HUMAN Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (Cam-PDE 1B) (EC 3.1.4.17) (63 kDa Cam-PDE) 1.413 17 PDE4B_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4B (EC 3.1.4.17) (DPDE4) (PDE32) 1.413 7 PDE3A_HUMAN cGMP-inhibited 3',5'-cyclic phosphodiesterase A (EC 3.1.4.17) (Cyclic GMP-inhibited phosphodiesterase A) (CGI-PDE A) 1.413 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) 1.413 1 PDE4C_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4C (EC 3.1.4.17) (DPDE1) (PDE21) 1.413 4 PDE4D_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4D (EC 3.1.4.17) (DPDE3) (PDE43) 1.413 2 PDE7B_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 7B (EC 3.1.4.17) 1.308 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 1.308 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 1.178 1 HMOX2_HUMAN Heme oxygenase 2 (HO-2) (EC 1.14.99.3) 1.178 6 HMOX1_HUMAN Heme oxygenase 1 (HO-1) (EC 1.14.99.3) 1.171 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)] 1.083 1 ARBK1_HUMAN Beta-adrenergic receptor kinase 1 (Beta-ARK-1) (EC 2.7.11.15) (G-protein coupled receptor kinase 2) 1.083 2 MK01_HUMAN Mitogen-activated protein kinase 1 (MAP kinase 1) (MAPK 1) (EC 2.7.11.24) (Extracellular signal-regulated kinase 2) (ERK-2) (Mitogen-activated protein kinase 2) (MAP kinase 2) (MAPK 2) (MAP kinase isoform p42) (p42-MAPK) (ERT1) 1.083 3 KPCT_HUMAN Protein kinase C theta type (EC 2.7.11.13) (nPKC-theta) 1.083 1 WEE1_HUMAN Wee1-like protein kinase (WEE1hu) (EC 2.7.10.2) (Wee1A kinase) 1.083 2 CSK21_HUMAN Casein kinase II subunit alpha (CK II alpha) (EC 2.7.11.1) 1.083 11 PIM1_HUMAN Proto-oncogene serine/threonine-protein kinase pim-1 (EC 2.7.11.1) 1.083 6 CDK5_HUMAN Cell division protein kinase 5 (EC 2.7.11.22) (Cyclin-dependent kinase 5) (Tau protein kinase II catalytic subunit) (TPKII catalytic subunit) (Serine/threonine-protein kinase PSSALRE) 1.083 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) 1.083 9 GSK3B_HUMAN Glycogen synthase kinase-3 beta (GSK-3 beta) (EC 2.7.11.26) 1.083 1 MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 (MAP kinase kinase 7) (MAPKK 7) (EC 2.7.12.2) (MAPK/ERK kinase 7) (MEK 7) (JNK-activating kinase 2) (c-Jun N-terminal kinase kinase 2) (JNK kinase 2) (JNKK 2) 1.083 1 AMHR2_HUMAN Anti-Muellerian hormone type-2 receptor (EC 2.7.11.30) (Anti-Muellerian hormone type II receptor) (AMH type II receptor) (MIS type II receptor) (MISRII) (MRII) 1.083 1 CSKP_HUMAN Peripheral plasma membrane protein CASK (hCASK) (EC 2.7.11.1) (Calcium/calmodulin-dependent serine protein kinase) (Protein lin-2 homolog) 1.083 2 DAPK1_HUMAN Death-associated protein kinase 1 (DAP kinase 1) (EC 2.7.11.1) 1.083 1 CDK9_HUMAN Cell division protein kinase 9 (EC 2.7.11.22) (EC 2.7.11.23) (Cyclin-dependent kinase 9) (Serine/threonine-protein kinase PITALRE) (Cell division cycle 2-like protein kinase 4) (C-2K) 1.083 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) 1.083 2 KPCA_HUMAN Protein kinase C alpha type (PKC-alpha) (PKC-A) (EC 2.7.11.13) 1.083 1 CDK6_HUMAN Cell division protein kinase 6 (EC 2.7.11.22) (Serine/threonine-protein kinase PLSTIRE) 1.083 2 MAPK2_HUMAN MAP kinase-activated protein kinase 2 (MAPK-activated protein kinase 2) (MAPKAP kinase 2) (MAPKAPK-2) (MK2) (EC 2.7.11.1) 1.083 3 AAPK1_HUMAN 5'-AMP-activated protein kinase catalytic subunit alpha-1 (AMPK subunit alpha-1) (EC 2.7.11.1) 1.083 2 STK6_HUMAN Serine/threonine-protein kinase 6 (EC 2.7.11.1) (Aurora kinase A) (Serine/threonine-protein kinase aurora-A) (Serine/threonine-protein kinase 15) (Aurora/IPL1-related kinase 1) (Aurora-related kinase 1) (ARK-1) (hARK1) (Breast tumor-amplified kinase) 1.083 15 MK14_HUMAN Mitogen-activated protein kinase 14 (MAP kinase 14) (MAPK 14) (EC 2.7.11.24) (Mitogen-activated protein kinase p38 alpha) (MAP kinase p38 alpha) (Cytokine suppressive anti-inflammatory drug-binding protein) (CSAID-binding protein) (CSBP) (MAX-interacting protein 2) (MAP kinase MXI2) (SAPK2A) 1.083 36 CDK2_HUMAN Cell division protein kinase 2 (EC 2.7.11.22) (p33 protein kinase) 1.083 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) 1.083 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) 1.083 1 KPCB_HUMAN Protein kinase C beta type (PKC-beta) (PKC-B) (EC 2.7.11.13) 1.083 1 MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (MAP kinase kinase 1) (MAPKK 1) (EC 2.7.12.2) (ERK activator kinase 1) (MAPK/ERK kinase 1) (MEK 1) 1.083 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) 1.083 5 PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (hPDK1) (EC 2.7.11.1) 1.083 1 ARBK2_HUMAN Beta-adrenergic receptor kinase 2 (Beta-ARK-2) (EC 2.7.11.15) (G-protein-coupled receptor kinase 3) 1.083 1 AL2S7_HUMAN nil 1.083 2 MK12_HUMAN Mitogen-activated protein kinase 12 (MAP kinase 12) (MAPK 12) (EC 2.7.11.24) (Extracellular signal-regulated kinase 6) (ERK-6) (Stress-activated protein kinase 3) (Mitogen-activated protein kinase p38 gamma) (MAP kinase p38 gamma) 1.083 6 CDC2_HUMAN Cell division control protein 2 homolog (EC 2.7.11.22) (EC 2.7.11.23) (p34 protein kinase) (Cyclin-dependent kinase 1) (CDK1) 1.083 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) 1.083 2 CDK7_HUMAN Cell division protein kinase 7 (EC 2.7.11.22) (EC 2.7.11.23) (CDK-activating kinase) (CAK) (CAK1) (TFIIH basal transcription factor complex kinase subunit) (39 kDa protein kinase) (p39 Mo15) (STK1) 1.083 6 O75100_HUMAN D-HSCDK2 1.083 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) 1.083 1 ACVL1_HUMAN Serine/threonine-protein kinase receptor R3 (SKR3) (EC 2.7.11.30) (Activin receptor-like kinase 1) (ALK-1) (TGF-B superfamily receptor type I) (TSR-I) 1.083 1 CLK1_HUMAN Dual specificity protein kinase CLK1 (EC 2.7.12.1) (CDC-like kinase 1) 1.083 1 KC1G2_HUMAN Casein kinase I isoform gamma-2 (CKI-gamma 2) (EC 2.7.11.1) 1.083 5 MK03_HUMAN Mitogen-activated protein kinase 3 (MAP kinase 3) (MAPK 3) (EC 2.7.11.24) (Extracellular signal-regulated kinase 1) (ERK-1) (Insulin-stimulated MAP2 kinase) (Mitogen-activated protein kinase 1) (MAP kinase 1) (MAPK 1) (p44-ERK1) (ERT2) (MAP kinase isoform p44) (p44-MAPK) (Microtubule-associated protein 2 kinase) 1.083 2 CDK4_HUMAN Cell division protein kinase 4 (EC 2.7.11.22) (Cyclin-dependent kinase 4) (PSK-J3) 1.083 1 CDK8_HUMAN Cell division protein kinase 8 (EC 2.7.11.22) (EC 2.7.11.23) (Cyclin-dependent kinase 8) (Mediator of RNA polymerase II transcription subunit CDK8) (Mediator complex subunit CDK8) (Protein kinase K35) 1.083 5 MK10_HUMAN Mitogen-activated protein kinase 10 (MAP kinase 10) (MAPK 10) (EC 2.7.11.24) (Stress-activated protein kinase JNK3) (c-Jun N-terminal kinase 3) (MAP kinase p49 3F12) 1.007 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) 1.007 6 ABCC8_HUMAN ATP-binding cassette transporter sub-family C member 8 (Sulfonylurea receptor 1) 1.007 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) 1.007 3 ABCBB_HUMAN Bile salt export pump (ATP-binding cassette sub-family B member 11) 1.007 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) 1.007 2 ABCC9_HUMAN ATP-binding cassette transporter sub-family C member 9 (Sulfonylurea receptor 2) 1.007 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) 1.007 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) 1.007 5 MRP1_HUMAN Multidrug resistance-associated protein 1 (ATP-binding cassette sub-family C member 1) (Leukotriene C(4) transporter) (LTC4 transporter) 1.007 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) 0.951 2 GMPR2_HUMAN GMP reductase 2 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 2) (Guanosine monophosphate reductase 2) 0.951 3 GMPR1_HUMAN GMP reductase 1 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 1) (Guanosine monophosphate reductase 1) 0.915 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)] #### component 49: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.646 1727 SUB2 >= 8 H 0.443 1033 SUB697 C-C-C-C-C-C-C-C 0.366 1793 SUB11 >= 4 C 0.313 1787 SUB333 C(~C)(~C) 0.272 1657 SUB583 C-C-C-C-C 0.216 1277 SUB689 C-C-C-C-C-C-C 0.139 673 SUB642 O-C-C-C=C 0.09 232 SUB756 Cc1c(C)cccc1 0.086 1219 SUB375 C(~H)(~H)(~H) # positive weight on protein domain 0.413 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.23 26 PF00105 Zinc finger, C4 type (two domains), 0.229 27 PF00104 Ligand-binding domain of nuclear hormone receptor 0.216 1 PF03491 Serotonin (5-HT), neurotransmitter transporter, N-terminus 0.202 1 PF02159 Oestrogen receptor 0.131 9 PF00209 Sodium:neurotransmitter symporter family 0.091 4 PF03098 Animal haem peroxidase 0.085 1 PF00204 DNA gyrase B 0.085 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.085 1 PF08070 DTHCT (NUC029), region 0.043 2 PF00989 PAS fold 0.043 12 PF03953 Tubulin C-terminal domain 0.043 12 PF00091 Tubulin/FtsZ family, GTPase domain 0.036 1 PF09396 Thrombin light chain 0.034 13 PF00005 ABC transporter 0.034 3 PF00027 Cyclic nucleotide-binding domain 0.031 20 PF00067 Cytochrome P450 0.029 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.029 7 PF00594 Vitamin K-dependent carboxylation/gamma-carboxyglutamic (GLA), domain 0.024 10 PF00664 ABC transporter transmembrane region 0.013 2 PF00273 Serum albumin family 0.012 1 PF02161 Progesterone receptor 0.011 3 PF01593 Flavin containing amine oxidoreductase 0.009 1 PF03073 TspO/MBR family 0.008 1 PF12497 Estrogen receptor beta 0.007 2 PF11825 Protein of unknown function (DUF3345), 0.006 1 PF02166 Androgen receptor 0.003 14 PF00061 Lipocalin / cytosolic fatty-acid binding protein family # high scoring drugs 1.439 2 208902 N-[2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e]benzofuran-8-yl]ethyl]propanamide 1.439 4 667477 (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-propan-1-amine 1.439 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 1.439 1 448011 2-[4-[(3-benzyl-4-hydroxy-phenyl)methyl]-3,5-dimethyl-phenoxy]acetic acid 1.439 2 441278 tazocine 1.439 3 4946 1-(isopropylamino)-3-(1-naphthyloxy)propan-2-ol 1.439 1 156422 1-[5-tert-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea 1.439 1 2605 6-(1,1,4,4-tetramethyltetralin-6-carbonyl)naphthalene-2-carboxylic acid 1.439 1 3922 6-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)cyclopropyl]pyridine-3-carboxylic acid 1.439 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 1.439 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 1.439 1 2541 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid 1.439 3 60700 otecan 1.439 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 1.439 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 1.439 1 82146 4-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)vinyl]benzoic acid 1.439 2 108143 4-[(1,1,4,4-tetramethyltetralin-6-yl)carbamoyl]benzoic acid 1.439 2 6000 ocurarine 1.439 2 40841 gan 1.439 1 34040 ergoline 1.439 1 2771 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile 1.439 1 4680 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline 1.439 1 447392 2-[[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-1-naphthyl]-oxalo-amino]benzoic acid 1.439 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 1.439 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 1.439 1 9651 anthamine 1.439 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 1.439 2 446541 (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid 1.439 1 5362417 4-[[1-[(2S)-3-indan-5-yloxy-2-(2-methoxyethoxymethyl)-3-oxo-propyl]cyclopentanecarbonyl]amino]cyclohexanecarboxylic acid 1.439 8 3312 ethyl 9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoate 1.439 2 4409 4-(6-methoxy-2-naphthyl)butan-2-one 1.439 1 72271 7-Hydroxystaurosporine 1.439 6 6005 morphine 1.439 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 1.439 2 5281042 bis[3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-oct-4-enedioate 1.439 2 4636 6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethyl-phenol 1.439 5 5360696 tromethorphan 1.439 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 1.439 7 60164 6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylic acid 1.439 1 3152 2-[(1-benzyl-4-piperidyl)methyl]-5,6-dimethoxy-indan-1-one 1.439 5 60663 [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] 2-methoxyacetate 1.439 1 5289501 4-[(E)-2-(1,1,4,4-tetramethyltetralin-6-yl)prop-1-enyl]benzoic acid 1.439 0 2197 2-(4-methoxyphenyl)indane-1,3-dione 1.439 1 5462328 cetylmorphine 1.439 10 5352 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylene]inden-1-yl]acetic acid 1.439 1 223368 (9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one 1.439 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 1.439 2 16129618 Unknown 1.439 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 1.439 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 1.439 11 14985 (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol 1.439 3 5284371 eine 1.439 3 91270 (3S)-2-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 1.439 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 1.439 3 5284569 ydrocodeinone 1.439 4 6167 N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide 1.439 4 26644 renorphine 1.439 6 4601 N,N-dimethyl-2-[o-tolyl(phenyl)methoxy]ethanamine 1.439 1 5284604 morphone 1.439 3 5284570 romorphone 1.439 1 5289529 7-methoxy-8-(1-methylsulfonylpyrazol-4-yl)naphthalene-2-carboxamidine 1.439 1 37393 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol 1.439 1 448384 (2S)-2-[2-(1,3-dioxoisoindolin-2-yl)ethyl]-4-[4-(4-ethoxyphenyl)phenyl]-4-oxo-butanoic acid 1.439 2 5281071 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][2]benzoxepin-2-yl]acetic acid 1.439 2 21233 OCURINE 1.439 4 5591 5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-chroman-2-yl)methoxy]phenyl]methyl]thiazolidine-2,4-dione 1.439 3 5284603 codone 1.439 2 5281078 2-morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoate 1.439 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 1.439 2 16129715 Unknown 1.439 2 39147 (2R,3S)-5-[3-(tert-butylamino)-2-hydroxy-propoxy]tetralin-2,3-diol 1.439 1 47319 5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate 1.439 8 6437841 (2Z,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid 1.439 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 1.439 1 24244 ubine iodide 1.439 3 688561 8-hydroxy-5-[(1R,2S)-1-hydroxy-2-(isopropylamino)butyl]-1H-quinolin-2-one 1.439 8 26721 rphine 1.439 2 6323490 ABUTIN 1.439 2 5381226 ampicin 1.439 1 6323452 hylnaloxonium 1.439 1 6102812 2-[5-[3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propoxy]indol-1-yl]acetic acid 1.439 1 445576 4-[(E)-3-oxo-3-(1,1,4,4-tetramethyltetralin-6-yl)prop-1-enyl]benzoic acid 1.439 2 5359421 ydromorphine 1.439 1 5359271 ylmorphine 1.439 1 445575 6-[(S)-hydroxy-(1,1,4,4-tetramethyltetralin-6-yl)methyl]naphthalene-2-carboxylic acid 1.439 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 1.439 1 6018 3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-one 1.439 3 5288826 phine 1.439 6 2342 [3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl] acetate 1.439 1 5359272 orphanol 1.439 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 1.439 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 1.439 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 1.439 1 5388929 (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxy-N-[(1R)-tetralin-1-yl]pyrrolidine-2-carboxamide 1.439 1 53359 2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methyl-amino]acetic acid 1.439 1 16131215 relix 1.439 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 1.439 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 1.439 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 1.439 3 60835 (3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine # high scoring proteins 11.04 38 ESR1_HUMAN Estrogen receptor (ER) (Estradiol receptor) (ER-alpha) (Nuclear receptor subfamily 3 group A member 1) 10.121 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 9.83 33 SC6A4_HUMAN Sodium-dependent serotonin transporter (5HT transporter) (5HTT) (Solute carrier family 6 member 4) 3.836 14 PRGR_HUMAN Progesterone receptor (PR) (Nuclear receptor subfamily 3 group C member 3) 3.662 8 ESR2_HUMAN Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2) 3.585 14 ANDR_HUMAN Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4) 3.555 5 RXRG_HUMAN Retinoic acid receptor RXR-gamma (Retinoid X receptor gamma) (Nuclear receptor subfamily 2 group B member 3) 3.555 4 RXRA_HUMAN Retinoic acid receptor RXR-alpha (Retinoid X receptor alpha) (Nuclear receptor subfamily 2 group B member 1) 3.369 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) 3.369 8 THB1_HUMAN nil 3.369 7 RARA_HUMAN Retinoic acid receptor alpha (RAR-alpha) (Nuclear receptor subfamily 1 group B member 1) 3.369 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) 3.369 10 RARG2_HUMAN nil 3.369 15 GCR_HUMAN Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1) 3.369 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) 3.369 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) 3.369 7 PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (PPAR-alpha) (Nuclear receptor subfamily 1 group C member 1) 3.369 6 RARG1_HUMAN nil 3.369 1 HNF4G_HUMAN Hepatocyte nuclear factor 4-gamma (HNF-4-gamma) (Nuclear receptor subfamily 2 group A member 2) 3.369 1 ERR3_HUMAN Estrogen-related receptor gamma (Estrogen receptor-related protein 3) (ERR gamma-2) (Nuclear receptor subfamily 3 group B member 3) 3.369 1 THB2_HUMAN nil 3.369 6 PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (PPAR-gamma) (Nuclear receptor subfamily 1 group C member 3) 3.369 6 PXR_HUMAN nil 3.369 8 RXRB_HUMAN Retinoic acid receptor RXR-beta (Retinoid X receptor beta) (Nuclear receptor subfamily 2 group B member 2) 3.369 9 VDR_HUMAN Vitamin D3 receptor (VDR) (1,25-dihydroxyvitamin D3 receptor) (Nuclear receptor subfamily 1 group I member 1) 3.369 6 MCR_HUMAN Mineralocorticoid receptor (MR) (Nuclear receptor subfamily 3 group C member 2) 3.369 7 RARB_HUMAN Retinoic acid receptor beta (RAR-beta) (Nuclear receptor subfamily 1 group B member 2) (RAR-epsilon) (HBV-activated protein) 3.369 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) 1.863 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) 1.863 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) 1.774 51 DRD2_HUMAN D(2) dopamine receptor (Dopamine D2 receptor) 1.774 2 PE2R3_HUMAN Prostaglandin E2 receptor EP3 subtype (PGE2 receptor EP3 subtype) (PGE receptor EP3 subtype) (Prostanoid EP3 receptor) (PGE2-R) 1.774 1 TA2R_HUMAN Thromboxane A2 receptor (TXA2-R) (Prostanoid TP receptor) 1.774 12 ACM4_HUMAN Muscarinic acetylcholine receptor M4 1.774 2 AA2BR_HUMAN Adenosine receptor A2b 1.774 5 AA1R_HUMAN Adenosine receptor A1 1.774 1 TAAR1_HUMAN Trace amine-associated receptor 1 (Trace amine receptor 1) (TaR-1) 1.774 1 HRH3_HUMAN Histamine H3 receptor (HH3R) (H3R) (G-protein coupled receptor 97) 1.774 3 PE2R2_HUMAN Prostaglandin E2 receptor EP2 subtype (PGE2 receptor EP2 subtype) (PGE receptor EP2 subtype) (Prostanoid EP2 receptor) 1.774 3 GNRR2_HUMAN Putative gonadotropin-releasing hormone II receptor (GnRH II receptor) (GnRH-II-R) (Type II GnRH receptor) 1.774 2 AA2AR_HUMAN Adenosine receptor A2a 1.774 1 SUCR1_HUMAN Succinate receptor 1 (G-protein coupled receptor 91) (P2Y purinoceptor 1-like) 1.774 1 SSR5_HUMAN Somatostatin receptor type 5 (SS-5-R) (SS5-R) (SS5R) 1.774 2 AA3R_HUMAN Adenosine receptor A3 1.774 4 ADRB3_HUMAN Beta-3 adrenergic receptor (Beta-3 adrenoreceptor) (Beta-3 adrenoceptor) 1.774 4 PI2R_HUMAN Prostacyclin receptor (Prostanoid IP receptor) (Prostaglandin I2 receptor) (PGI2 receptor) (PGI receptor) 1.774 3 NK1R_HUMAN Substance-P receptor (SPR) (NK-1 receptor) (NK-1R) (Tachykinin receptor 1) 1.774 1 PD2R_HUMAN Prostaglandin D2 receptor (PGD2 receptor) (PGD receptor) (Prostanoid DP receptor) 1.774 1 OPSD_HUMAN Rhodopsin (Opsin-2) 1.774 1 HRH4_HUMAN Histamine H4 receptor (HH4R) (H4R) (G-protein coupled receptor 105) (GPRv53) (SP9144) (AXOR35) (Pfi-013) 1.774 10 ADA2C_HUMAN Alpha-2C adrenergic receptor (Alpha-2C adrenoreceptor) (Alpha-2C adrenoceptor) (Alpha-2CAR) (Alpha-2 adrenergic receptor subtype C4) 1.774 1 PE2R4_HUMAN Prostaglandin E2 receptor EP4 subtype (PGE2 receptor EP4 subtype) (PGE receptor EP4 subtype) (Prostanoid EP4 receptor) 1.774 30 ACM2_HUMAN Muscarinic acetylcholine receptor M2 1.774 18 OPRK_HUMAN Kappa-type opioid receptor (K-OR-1) (KOR-1) 1.774 3 PF2R_HUMAN Prostaglandin F2-alpha receptor (PGF2-alpha receptor) (PGF receptor) (Prostanoid FP receptor) 1.774 34 ADRB1_HUMAN Beta-1 adrenergic receptor (Beta-1 adrenoreceptor) (Beta-1 adrenoceptor) 1.774 1 NPSR1_HUMAN Neuropeptide S receptor (G-protein coupled receptor 154) (G-protein coupled receptor for asthma susceptibility) (G-protein coupled receptor PGR14) 1.774 3 V2R_HUMAN Vasopressin V2 receptor (V2R) (AVPR V2) (Renal-type arginine vasopressin receptor) (Antidiuretic hormone receptor) 1.774 4 P2Y12_HUMAN P2Y purinoceptor 12 (P2Y12) (P2Y12 platelet ADP receptor) (P2Y(ADP)) (ADP-glucose receptor) (ADPG-R) (P2Y(AC)) (P2Y(cyc)) (P2T(AC)) (SP1999) 1.774 1 EDNRA_HUMAN Endothelin-1 receptor (Endothelin A receptor) (hET-AR) (ETA-R) (ET-A) 1.774 1 FFAR1_HUMAN Free fatty acid receptor 1 (G-protein coupled receptor 40) 1.774 34 OPRM_HUMAN Mu-type opioid receptor (M-OR-1) (MOR-1) (Mu opioid receptor) (MOP) (hMOP) (Mu opiate receptor) 1.774 2 G109A_HUMAN G-protein coupled receptor 109A (Niacin receptor 1) (Nicotinic acid receptor) (G-protein coupled receptor HM74A) 1.774 51 ACM1_HUMAN Muscarinic acetylcholine receptor M1 1.774 1 SSR1_HUMAN Somatostatin receptor type 1 (SS-1-R) (SS1-R) (SS1R) (SRIF-2) 1.774 1 EDNRB_HUMAN Endothelin B receptor (ET-BR) (ET-B) (Endothelin receptor non-selective type) 1.774 2 MTR1A_HUMAN Melatonin receptor type 1A (Mel1a receptor) (Mel-1A-R) 1.774 31 ADA2A_HUMAN Alpha-2A adrenergic receptor (Alpha-2A adrenoreceptor) (Alpha-2A adrenoceptor) (Alpha-2AAR) (Alpha-2 adrenergic receptor subtype C10) 1.774 1 OPRX_HUMAN Nociceptin receptor (Orphanin FQ receptor) (Kappa-type 3 opioid receptor) (KOR-3) 1.774 32 ADA1B_HUMAN Alpha-1B adrenergic receptor (Alpha-1B adrenoreceptor) (Alpha-1B adrenoceptor) 1.774 2 NK2R_HUMAN Substance-K receptor (SKR) (Neurokinin A receptor) (NK-2 receptor) (NK-2R) (Tachykinin receptor 2) 1.774 1 BKRB2_HUMAN B2 bradykinin receptor (BK-2 receptor) (B2R) 1.774 8 HRH2_HUMAN Histamine H2 receptor (HH2R) (H2R) (Gastric receptor I) 1.774 1 MTR1B_HUMAN Melatonin receptor type 1B (Mel1b receptor) (Mel-1B-R) 1.774 63 HRH1_HUMAN Histamine H1 receptor (HH1R) (H1R) 1.774 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) 1.774 3 CNR1_HUMAN Cannabinoid receptor 1 (CB1) (CB-R) (CANN6) 1.774 22 ACM3_HUMAN Muscarinic acetylcholine receptor M3 1.774 1 CCKAR_HUMAN Cholecystokinin receptor type A (CCK-A receptor) (CCK-AR) (Cholecystokinin-1 receptor) (CCK1-R) 1.774 28 DRD1_HUMAN D(1A) dopamine receptor (Dopamine D1 receptor) 1.774 9 DRD4_HUMAN D(4) dopamine receptor (Dopamine D4 receptor) (D(2C) dopamine receptor) 1.774 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) 1.774 6 CLTR1_HUMAN Cysteinyl leukotriene receptor 1 (CysLTR1) (Cysteinyl leukotriene D4 receptor) (LTD4 receptor) (G-protein coupled receptor HG55) (HMTMF81) 1.774 11 ADA2B_HUMAN Alpha-2B adrenergic receptor (Alpha-2B adrenoreceptor) (Alpha-2B adrenoceptor) (Alpha-2BAR) (Alpha-2 adrenergic receptor subtype C2) 1.774 1 NTR2_HUMAN Neurotensin receptor type 2 (NT-R-2) (NTR2) (Levocabastine-sensitive neurotensin receptor) 1.774 18 OPRD_HUMAN Delta-type opioid receptor (D-OR-1) (DOR-1) 1.774 1 FSHR_HUMAN Follicle-stimulating hormone receptor (FSH-R) (Follitropin receptor) 1.774 1 OXYR_HUMAN Oxytocin receptor (OT-R) 1.774 1 ACTHR_HUMAN Adrenocorticotropic hormone receptor (ACTH receptor) (ACTH-R) (Adrenocorticotropin receptor) (Melanocortin receptor 2) (MC2-R) 1.774 1 GASR_HUMAN Gastrin/cholecystokinin type B receptor (CCK-B receptor) (CCK-BR) (Cholecystokinin-2 receptor) (CCK2-R) 1.774 6 GNRHR_HUMAN Gonadotropin-releasing hormone receptor (GnRH receptor) (GnRH-R) 1.774 33 ADRB2_HUMAN Beta-2 adrenergic receptor (Beta-2 adrenoreceptor) (Beta-2 adrenoceptor) 1.774 5 V1AR_HUMAN Vasopressin V1a receptor (V1aR) (Vascular/hepatic-type arginine vasopressin receptor) (Antidiuretic hormone receptor 1a) (AVPR V1a) 1.774 52 ADA1A_HUMAN Alpha-1A adrenergic receptor (Alpha-1A adrenoreceptor) (Alpha-1A adrenoceptor) (Alpha-1C adrenergic receptor) (Alpha-adrenergic receptor 1c) 1.774 5 PE2R1_HUMAN Prostaglandin E2 receptor EP1 subtype (PGE2 receptor EP1 subtype) (PGE receptor EP1 subtype) (Prostanoid EP1 receptor) 1.774 17 ADA1D_HUMAN Alpha-1D adrenergic receptor (Alpha-1D adrenoreceptor) (Alpha-1D adrenoceptor) (Alpha-1A adrenergic receptor) (Alpha-adrenergic receptor 1a) 1.774 1 GPR18_HUMAN N-arachidonyl glycine receptor (NAGly receptor) (G-protein coupled receptor 18) 1.774 1 P2RY2_HUMAN P2Y purinoceptor 2 (P2Y2) (P2U purinoceptor 1) (P2U1) (ATP receptor) (Purinergic receptor) 1.774 9 DRD3_HUMAN D(3) dopamine receptor (Dopamine D3 receptor) 1.774 1 CLTR2_HUMAN Cysteinyl leukotriene receptor 2 (CysLTR2) (G-protein coupled receptor HG57) (HPN321) (G-protein coupled receptor GPCR21) (hGPCR21) #### component 50: positive weight features and high scoring objects #### # positive weight on chemical substructure 0.576 419 SUB594 N-C-C-C-N 0.537 673 SUB182 >= 1 saturated or aromatic heteroatom-containing ring size 6 0.387 511 SUB612 N-C-C-N-C 0.343 524 SUB570 N-C-C-N 0.191 426 SUB692 O-C-C-C-C-C-N 0.18 290 SUB446 C(-H)(-N)(=C) 0.162 356 SUB703 O-C-C-C-C-C-N-C 0.123 817 SUB450 C(-N)(=C) 0.04 418 SUB17 >= 4 N 0.029 556 SUB181 >= 1 saturated or aromatic nitrogen-containing ring size 6 0.002 722 SUB438 C(-C)(-N)(=C) # positive weight on protein domain 0.316 1 PF00204 DNA gyrase B 0.316 1 PF00521 DNA gyrase/topoisomerase IV, subunit A 0.316 1 PF08070 DTHCT (NUC029), region 0.212 1 PF00186 Dihydrofolate reductase 0.193 2 PF01048 Phosphorylase superfamily 0.185 78 PF00001 7 transmembrane receptor (rhodopsin family), 0.17 5 PF02518 Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase 0.168 43 PF00069 Protein kinase domain 0.124 4 PF00478 IMP dehydrogenase / GMP reductase domain 0.092 13 PF00233 3"5"-cyclic nucleotide phosphodiesterase 0.074 8 PF08240 Alcohol dehydrogenase GroES-like domain 0.072 5 PF00571 CBS domain 0.065 9 PF00107 Zinc-binding dehydrogenase 0.058 4 PF00962 Adenosine/AMP deaminase 0.057 18 PF00017 SH2 domain 0.056 1 PF02223 Thymidylate kinase 0.055 11 PF00018 SH3 domain 0.049 1 PF00368 Hydroxymethylglutaryl-coenzyme A reductase 0.048 3 PF02737 3-hydroxyacyl-CoA dehydrogenase, NAD binding domain 0.048 3 PF00725 3-hydroxyacyl-CoA dehydrogenase, C-terminal domain 0.044 28 PF00106 short chain dehydrogenase 0.04 3 PF01590 GAF domain 0.035 2 PF08919 F-actin binding 0.034 1 PF09040 Gastric H+/K+-ATPase, N terminal domain 0.028 13 PF00005 ABC transporter 0.026 6 PF00858 Amiloride-sensitive sodium channel 0.023 4 PF01467 Cytidylyltransferase 0.022 6 PF02771 Acyl-CoA dehydrogenase, N-terminal domain 0.022 6 PF00441 Acyl-CoA dehydrogenase, C-terminal domain 0.022 6 PF02770 Acyl-CoA dehydrogenase, middle domain 0.019 2 PF02919 Eukaryotic DNA topoisomerase I, DNA binding fragment 0.018 16 PF00171 Aldehyde dehydrogenase family 0.017 3 PF00156 Phosphoribosyl transferase domain 0.015 1 PF03073 TspO/MBR family 0.013 7 PF00056 lactate/malate dehydrogenase, NAD binding domain 0.013 7 PF02866 lactate/malate dehydrogenase, alpha/beta C-terminal domain 0.011 1 PF05652 Scavenger mRNA decapping enzyme (DcpS), N-terminal 0.005 1 PF01687 Riboflavin kinase 0.004 2 PF00044 Glyceraldehyde 3-phosphate dehydrogenase, NAD binding domain 0.004 2 PF01061 ABC-2 type transporter 0.004 2 PF02800 Glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain 0.003 10 PF00664 ABC transporter transmembrane region 0.003 1 PF02267 ADP-ribosyl cyclase 0.001 1 PF01575 MaoC like domain 0.001 1 PF02036 SCP-2 sterol transfer family 0.001 4 PF00070 Pyridine nucleotide-disulphide oxidoreductase 0.001 2 PF00763 Tetrahydrofolate dehydrogenase/cyclohydrolase, catalytic domain 0.001 2 PF02882 Tetrahydrofolate dehydrogenase/cyclohydrolase, NAD(P), -binding domain # high scoring drugs 4.321 2 5287975 [(2R,3S,4R,5R)-3,4-dihydroxy-5-(7H-purin-9-ium-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate 4.321 5 8223 otamin 4.321 1 592735 oloid mesylate 4.321 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 4.321 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 4.321 1 447229 N6-methyl-N6-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine 4.321 127 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 4.321 1 446609 (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol 4.321 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 4.321 0 10531 ydroergotamine 4.321 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 4.321 1 60464 5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid 4.321 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 4.321 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 4.225 1 3948 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 4.225 2 2764 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 4.225 2 5379 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 4.225 1 4583 oxacin 4.225 1 4539 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid 4.225 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 4.225 1 149096 OFLOXACIN 4.225 2 51081 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid 3.825 2 159296 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 3.825 1 448965 9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-amine 3.825 1 447199 (2S,3R,4S,5R)-2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 3.825 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 3.825 0 10214 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl sulfo hydrogen phosphate 3.825 1 168120 [(2R,3S,4R,5R)-5-(6-amino-8-bromo-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.825 23 6022 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 3.825 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 3.825 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 3.825 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 3.825 4 448991 2-chloro-4-[[2-[[(1R)-1-(hydroxymethyl)-2-methyl-propyl]amino]-9-isopropyl-purin-6-yl]amino]benzoic acid 3.825 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 3.825 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 3.825 5 31101 mocriptine 3.825 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 3.825 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 3.825 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 3.825 1 91557 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid 3.825 3 3157 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-2-yl)methanone 3.825 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 3.825 3 60961 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 3.825 17 6083 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.825 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 3.825 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 3.825 2 440141 [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate 3.825 3 440317 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] dihydroxyphosphinothioyl hydrogen phosphate 3.825 5 30751 [(2R,3S,4S,5R)-5-(6-amino-2-fluoro-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 3.825 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 3.825 3 4893 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2-furyl)methanone 3.825 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 3.825 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 3.825 1 446795 [(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate 3.825 3 5401 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-tetrahydrofuran-2-yl-methanone 3.825 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 3.825 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 3.825 2 20279 (2R,3S,5R)-5-(6-amino-2-chloro-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol 3.825 2 119182 (2R,3R,4S,5R)-5-(6-amino-2-chloro-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol 3.825 31 5957 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate 3.825 1 5287674 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol; dihydroxy(oxo)tungsten 3.762 1 72271 7-Hydroxystaurosporine 3.762 12 44259 urosporine 3.478 1 446505 5-[4-(2-hydroxyethyl)-1-piperidyl]-5-phenyl-hexahydropyrimidine-2,4,6-trione 3.455 1 5735 [6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 3.455 1 969472 [(7S)-6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 3.455 2 126941 (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid 3.455 1 5288527 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide 3.455 1 5326879 [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(4-pyridyl)pyrimidin-2-yl]methanone 3.455 1 447652 N-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]acetamide 3.455 1 60817 2-amino-7-(3-pyridylmethyl)-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one 3.455 1 3478 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide 3.455 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 3.455 1 4848 11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one 3.455 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 3.455 1 447721 4-[3-methyl-2-(4-piperidyl)-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine 3.455 5 5291 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide 3.455 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 3.455 1 447872 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 3.455 3 93860 [(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid 3.455 1 5289111 N4,N6-bis(3-pyridylmethyl)pyrimidine-4,6-dicarboxamide 3.455 3 2435 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine 3.455 1 447873 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine 3.455 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 3.455 1 444617 N6-[(2,5-dimethoxyphenyl)methyl]-N6-methyl-pyrido[2,3-d]pyrimidine-2,4,6-triamine 3.455 1 447450 3-[[4-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]cyclohexyl]carbamoyl]pyrazine-2-carboxylic acid 3.455 1 5164 4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidin-2-amine 3.455 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 3.455 1 4369496 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide 3.455 6 5533 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 3.455 5 6037 (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 3.451 1 2477 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione 3.451 3 104865 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide 3.451 1 16131215 relix 3.451 1 132302 4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethyl-piperazine-1-sulfonamide 3.414 1 445967 4-(cyclohexylmethoxy)-1H-imidazo[4,5-c]pyridin-6-amine 3.414 1 445966 (5R)-5-[(2-amino-7H-purin-6-yl)oxymethyl]pyrrolidin-2-one 3.359 1 1046 pyrazine-2-carboxamide 3.359 2 5732 N,N-dimethyl-2-[6-methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-3-yl]acetamide 3.359 1 5288238 3-(4-fluorophenyl)-1-hydroxy-2-(4-pyridyl)pyrrolo[3,2-b]pyridine # high scoring proteins 38.867 23 TOP2A_HUMAN DNA topoisomerase 2-alpha (EC 5.99.1.3) (DNA topoisomerase II, alpha isozyme) 8.056 18 DYR_HUMAN Dihydrofolate reductase (EC 1.5.1.3) 5.17 12 PNPH_HUMAN Purine nucleoside phosphorylase (PNP) (EC 2.4.2.1) (Inosine phosphorylase) 5.17 5 MTAP_HUMAN S-methyl-5'-thioadenosine phosphorylase (EC 2.4.2.28) (5'-methylthioadenosine phosphorylase) (MTA phosphorylase) (MTAPase) 3.575 9 IMDH2_HUMAN Inosine-5'-monophosphate dehydrogenase 2 (IMP dehydrogenase 2) (IMPDH 2) (IMPD 2) (EC 1.1.1.205) (IMPDH-II) 3.575 8 IMDH1_HUMAN Inosine-5'-monophosphate dehydrogenase 1 (IMP dehydrogenase 1) (IMPDH 1) (IMPD 1) (EC 1.1.1.205) (IMPDH-I) 2.879 1 HS90B_HUMAN Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 kDa) (HSP 84) (HSP84) 2.879 2 PMS2_HUMAN Mismatch repair endonuclease PMS2 (EC 3.1.-.-) (PMS1 protein homolog 2) (DNA mismatch repair protein PMS2) 2.879 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) 2.879 6 HS90A_HUMAN Heat shock protein HSP 90-alpha (Heat shock 86 kDa) (HSP 86) (HSP86) (Renal carcinoma antigen NY-REN-38) 2.359 3 GMPR1_HUMAN GMP reductase 1 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 1) (Guanosine monophosphate reductase 1) 2.359 2 GMPR2_HUMAN GMP reductase 2 (EC 1.7.1.7) (Guanosine 5'-monophosphate oxidoreductase 2) (Guanosine monophosphate reductase 2) 2.106 8 DTYMK_HUMAN nil 2.1 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) 2.1 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)] 2.1 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)] 2.072 3 ABL1_HUMAN Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene homolog 1) (Proto-oncogene c-Abl) (p150) 2.072 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) 1.869 15 HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA reductase) (EC 1.1.1.34) 1.838 2 PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) (Cyclic GMP-stimulated phosphodiesterase) (CGS-PDE) (cGSPDE) 1.838 10 PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) (cGMP-binding cGMP-specific phosphodiesterase) (CGB-PDE) 1.838 1 PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (EC 3.1.4.17) (EC 3.1.4.35) 1.816 3 DHSO_HUMAN Sorbitol dehydrogenase (EC 1.1.1.14) (L-iditol 2-dehydrogenase) 1.816 1 ADH4_HUMAN Alcohol dehydrogenase 4 (EC 1.1.1.1) (Alcohol dehydrogenase class II pi chain) 1.816 3 QOR_HUMAN Quinone oxidoreductase (EC 1.6.5.5) (NADPH:quinone reductase) (Zeta-crystallin) 1.816 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) 1.816 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.-) 1.816 5 ADH1A_HUMAN Alcohol dehydrogenase 1A (EC 1.1.1.1) (Alcohol dehydrogenase subunit alpha) 1.816 7 ADH1B_HUMAN Alcohol dehydrogenase 1B (EC 1.1.1.1) (Alcohol dehydrogenase subunit beta) 1.816 4 ADH1G_HUMAN Alcohol dehydrogenase 1C (EC 1.1.1.1) (Alcohol dehydrogenase subunit gamma) 1.289 5 ATP4A_HUMAN Potassium-transporting ATPase alpha chain 1 (EC 3.6.3.10) (Proton pump) (Gastric H(+)/K(+) ATPase subunit alpha) 1.211 6 CBS_HUMAN Cystathionine beta-synthase (EC 4.2.1.22) (Serine sulfhydrase) (Beta-thionase) 1.211 1 CLCKA_HUMAN Chloride channel protein ClC-Ka (Chloride channel Ka) (ClC-K1) 1.211 1 CLCN2_HUMAN Chloride channel protein 2 (ClC-2) 1.141 3 HCK_HUMAN Tyrosine-protein kinase HCK (EC 2.7.10.2) (Hemopoietic cell kinase) (p59-HCK/p60-HCK) 1.141 6 SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (EC 2.7.10.2) (Proto-oncogene c-Src) (pp60c-src) (p60-Src) 1.141 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) 1.141 1 FYN_HUMAN Tyrosine-protein kinase Fyn (EC 2.7.10.2) (Proto-oncogene c-Fyn) (p59-Fyn) (Proto-oncogene Syn) (SLK) 1.141 1 CSK_HUMAN Tyrosine-protein kinase CSK (EC 2.7.10.2) (C-Src kinase) (Protein-tyrosine kinase CYL) 1.141 1 BTK_HUMAN Tyrosine-protein kinase BTK (EC 2.7.10.2) (Bruton tyrosine kinase) (Agammaglobulinaemia tyrosine kinase) (ATK) (B-cell progenitor kinase) (BPK) 1.141 1 YES_HUMAN Proto-oncogene tyrosine-protein kinase Yes (EC 2.7.10.2) (Proto-oncogene c-Yes) (p61-Yes) 1.141 1 ITK_HUMAN Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) (T-cell-specific kinase) (Tyrosine-protein kinase Lyk) (Kinase EMT) 1.089 3 AMPD1_HUMAN AMP deaminase 1 (EC 3.5.4.6) (Myoadenylate deaminase) (AMP deaminase isoform M) 1.089 4 ADA_HUMAN Adenosine deaminase (EC 3.5.4.4) (Adenosine aminohydrolase) 1.089 2 AMPD2_HUMAN AMP deaminase 2 (EC 3.5.4.6) (AMP deaminase isoform L) 1.089 2 AMPD3_HUMAN AMP deaminase 3 (EC 3.5.4.6) (AMP deaminase isoform E) (Erythrocyte AMP deaminase) 1.038 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) 1.038 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) 1.038 1 ACADS_HUMAN Short-chain specific acyl-CoA dehydrogenase, mitochondrial (SCAD) (EC 1.3.99.2) (Butyryl-CoA dehydrogenase) 1.038 2 GCDH_HUMAN Glutaryl-CoA dehydrogenase, mitochondrial (GCD) (EC 1.3.99.7) 1.038 2 IVD_HUMAN Isovaleryl-CoA dehydrogenase, mitochondrial (IVD) (EC 1.3.99.10) 1.038 2 ACADM_HUMAN Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (MCAD) (EC 1.3.99.3) 0.982 1 KPCB_HUMAN Protein kinase C beta type (PKC-beta) (PKC-B) (EC 2.7.11.13) 0.982 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) 0.982 1 CDK6_HUMAN Cell division protein kinase 6 (EC 2.7.11.22) (Serine/threonine-protein kinase PLSTIRE) 0.982 1 CSKP_HUMAN Peripheral plasma membrane protein CASK (hCASK) (EC 2.7.11.1) (Calcium/calmodulin-dependent serine protein kinase) (Protein lin-2 homolog) 0.982 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) 0.982 1 MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 (MAP kinase kinase 7) (MAPKK 7) (EC 2.7.12.2) (MAPK/ERK kinase 7) (MEK 7) (JNK-activating kinase 2) (c-Jun N-terminal kinase kinase 2) (JNK kinase 2) (JNKK 2) 0.982 1 CDK9_HUMAN Cell division protein kinase 9 (EC 2.7.11.22) (EC 2.7.11.23) (Cyclin-dependent kinase 9) (Serine/threonine-protein kinase PITALRE) (Cell division cycle 2-like protein kinase 4) (C-2K) 0.982 6 CDK5_HUMAN Cell division protein kinase 5 (EC 2.7.11.22) (Cyclin-dependent kinase 5) (Tau protein kinase II catalytic subunit) (TPKII catalytic subunit) (Serine/threonine-protein kinase PSSALRE) 0.982 2 STK6_HUMAN Serine/threonine-protein kinase 6 (EC 2.7.11.1) (Aurora kinase A) (Serine/threonine-protein kinase aurora-A) (Serine/threonine-protein kinase 15) (Aurora/IPL1-related kinase 1) (Aurora-related kinase 1) (ARK-1) (hARK1) (Breast tumor-amplified kinase) 0.982 1 AL2S7_HUMAN nil 0.982 2 CSK21_HUMAN Casein kinase II subunit alpha (CK II alpha) (EC 2.7.11.1) 0.982 1 KC1G2_HUMAN Casein kinase I isoform gamma-2 (CKI-gamma 2) (EC 2.7.11.1) 0.982 36 CDK2_HUMAN Cell division protein kinase 2 (EC 2.7.11.22) (p33 protein kinase) 0.982 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) 0.982 5 MK10_HUMAN Mitogen-activated protein kinase 10 (MAP kinase 10) (MAPK 10) (EC 2.7.11.24) (Stress-activated protein kinase JNK3) (c-Jun N-terminal kinase 3) (MAP kinase p49 3F12) 0.982 9 GSK3B_HUMAN Glycogen synthase kinase-3 beta (GSK-3 beta) (EC 2.7.11.26) 0.982 1 CLK1_HUMAN Dual specificity protein kinase CLK1 (EC 2.7.12.1) (CDC-like kinase 1) 0.982 2 KPCA_HUMAN Protein kinase C alpha type (PKC-alpha) (PKC-A) (EC 2.7.11.13) 0.982 5 PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (hPDK1) (EC 2.7.11.1) 0.982 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) 0.982 6 O75100_HUMAN D-HSCDK2 0.982 1 ACVL1_HUMAN Serine/threonine-protein kinase receptor R3 (SKR3) (EC 2.7.11.30) (Activin receptor-like kinase 1) (ALK-1) (TGF-B superfamily receptor type I) (TSR-I) 0.982 11 PIM1_HUMAN Proto-oncogene serine/threonine-protein kinase pim-1 (EC 2.7.11.1) 0.982 1 AMHR2_HUMAN Anti-Muellerian hormone type-2 receptor (EC 2.7.11.30) (Anti-Muellerian hormone type II receptor) (AMH type II receptor) (MIS type II receptor) (MISRII) (MRII) 0.982 1 MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (MAP kinase kinase 1) (MAPKK 1) (EC 2.7.12.2) (ERK activator kinase 1) (MAPK/ERK kinase 1) (MEK 1) 0.982 2 CDK7_HUMAN Cell division protein kinase 7 (EC 2.7.11.22) (EC 2.7.11.23) (CDK-activating kinase) (CAK) (CAK1) (TFIIH basal transcription factor complex kinase subunit) (39 kDa protein kinase) (p39 Mo15) (STK1) 0.982 1 ARBK2_HUMAN Beta-adrenergic receptor kinase 2 (Beta-ARK-2) (EC 2.7.11.15) (G-protein-coupled receptor kinase 3) 0.982 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) 0.982 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) 0.982 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) 0.982 15 MK14_HUMAN Mitogen-activated protein kinase 14 (MAP kinase 14) (MAPK 14) (EC 2.7.11.24) (Mitogen-activated protein kinase p38 alpha) (MAP kinase p38 alpha) (Cytokine suppressive anti-inflammatory drug-binding protein) (CSAID-binding protein) (CSBP) (MAX-interacting protein 2) (MAP kinase MXI2) (SAPK2A) 0.982 1 WEE1_HUMAN Wee1-like protein kinase (WEE1hu) (EC 2.7.10.2) (Wee1A kinase) 0.982 3 KPCT_HUMAN Protein kinase C theta type (EC 2.7.11.13) (nPKC-theta) 0.982 5 MK03_HUMAN Mitogen-activated protein kinase 3 (MAP kinase 3) (MAPK 3) (EC 2.7.11.24) (Extracellular signal-regulated kinase 1) (ERK-1) (Insulin-stimulated MAP2 kinase) (Mitogen-activated protein kinase 1) (MAP kinase 1) (MAPK 1) (p44-ERK1) (ERT2) (MAP kinase isoform p44) (p44-MAPK) (Microtubule-associated protein 2 kinase) 0.982 6 CDC2_HUMAN Cell division control protein 2 homolog (EC 2.7.11.22) (EC 2.7.11.23) (p34 protein kinase) (Cyclin-dependent kinase 1) (CDK1) 0.982 2 MK12_HUMAN Mitogen-activated protein kinase 12 (MAP kinase 12) (MAPK 12) (EC 2.7.11.24) (Extracellular signal-regulated kinase 6) (ERK-6) (Stress-activated protein kinase 3) (Mitogen-activated protein kinase p38 gamma) (MAP kinase p38 gamma) 0.982 1 ARBK1_HUMAN Beta-adrenergic receptor kinase 1 (Beta-ARK-1) (EC 2.7.11.15) (G-protein coupled receptor kinase 2) 0.982 2 CDK4_HUMAN Cell division protein kinase 4 (EC 2.7.11.22) (Cyclin-dependent kinase 4) (PSK-J3) 0.982 2 DAPK1_HUMAN Death-associated protein kinase 1 (DAP kinase 1) (EC 2.7.11.1) 0.982 1 CDK8_HUMAN Cell division protein kinase 8 (EC 2.7.11.22) (EC 2.7.11.23) (Cyclin-dependent kinase 8) (Mediator of RNA polymerase II transcription subunit CDK8) (Mediator complex subunit CDK8) (Protein kinase K35) 0.982 2 MK01_HUMAN Mitogen-activated protein kinase 1 (MAP kinase 1) (MAPK 1) (EC 2.7.11.24) (Extracellular signal-regulated kinase 2) (ERK-2) (Mitogen-activated protein kinase 2) (MAP kinase 2) (MAPK 2) (MAP kinase isoform p42) (p42-MAPK) (ERT1) 0.982 3 AAPK1_HUMAN 5'-AMP-activated protein kinase catalytic subunit alpha-1 (AMPK subunit alpha-1) (EC 2.7.11.1) 0.982 2 MAPK2_HUMAN MAP kinase-activated protein kinase 2 (MAPK-activated protein kinase 2) (MAPKAP kinase 2) (MAPKAPK-2) (MK2) (EC 2.7.11.1) 0.966 2 PDE7A_HUMAN High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A (EC 3.1.4.17) (HCP1) (TM22) 0.966 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) 0.966 1 PDE1B_HUMAN Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (Cam-PDE 1B) (EC 3.1.4.17) (63 kDa Cam-PDE) 0.966 17 PDE4B_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4B (EC 3.1.4.17) (DPDE4) (PDE32) 0.966 4 PDE4D_HUMAN cAMP-specific 3',5'-cyclic phosphodiesterase 4D (EC 3.1.4.17) (DPDE3) (PDE43)