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P21964 | COMT_HUMAN | Catechol O-methyltransferase (COMT)

3D structures mapped by conservation among orthologs

[ Domain: "S-adenosyl-L-methionine-dependent methyltransferases" // Methyltransf_11_4 ]

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Known binders annotated in ChEMBL

IC50 table Ki table

molecule_chembl_id structure assay_type relation values units mol_wt smiles organism assay_chembl_id bao_label
CHEMBL1089318 OBDepict HO HO + N O N O _ O N CH 3 Cl + N Cl _ O CH 3 Ki = 1.0 nM 413.17 Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1 Homo sapiens CHEMBL3291944 assay format
CHEMBL1089503 OBDepict HO O S Cl + N O _ O OH OH Ki < 1.0 nM 289.65 O=C(O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl Homo sapiens CHEMBL1116964 single protein format
CHEMBL1091204 OBDepict CH 3 O CH 3 O S Cl + N O _ O HO HO Ki = 1.1 nM 331.73 CC(C)OC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl Homo sapiens CHEMBL1116964 single protein format
CHEMBL1089630 OBDepict H 3 C O O S Cl + N O _ O OH OH Ki = 1.3 nM 345.76 CCCCOC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl Homo sapiens CHEMBL1116964 single protein format
CHEMBL1091983 OBDepict O O O O O S Cl + N O _ O OH OH Ki = 1.6 nM 387.71 O=C(OCc1coc(=O)o1)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl Homo sapiens CHEMBL1116964 single protein format
CHEMBL1089504 OBDepict CH 3 O O S Cl + N O _ O HO HO Ki = 2.2 nM 303.68 COC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl Homo sapiens CHEMBL1116964 single protein format
CHEMBL1091982 OBDepict NH 2 O O H 3 C CH 3 O O S Cl + N O _ O HO HO Ki = 6.0 nM 418.81 CC(C)C(N)C(=O)OCOC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl Homo sapiens CHEMBL1116964 single protein format
CHEMBL4462175 OBDepict CH 3 N CH 3 N O OH IC50 = 6.3 nM 284.36 Cc1cccc(C)c1CN1CCn2cc(O)c(=O)cc2C1 Homo sapiens CHEMBL4411225 cell-based format
CHEMBL1089505 OBDepict H 3 C O O S Cl + N O _ O OH OH Ki = 9.2 nM 331.73 CCCOC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl Homo sapiens CHEMBL1116964 single protein format
CHEMBL4461693 OBDepict Cl Cl N N O OH IC50 = 10.0 nM 325.19 O=c1cc2n(cc1O)CCN(Cc1ccc(Cl)cc1Cl)C2 Homo sapiens CHEMBL4411225 cell-based format
CHEMBL4470211 OBDepict Cl N Cl N O HO IC50 = 10.0 nM 325.19 O=c1cc2n(cc1O)CCN(Cc1c(Cl)cccc1Cl)C2 Homo sapiens CHEMBL4411225 cell-based format
CHEMBL1089536 OBDepict O O S Cl + N O _ O HO HO Ki = 10.2 nM 379.78 O=C(OCc1ccccc1)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl Homo sapiens CHEMBL1116964 single protein format
CHEMBL1089539 OBDepict CH 3 O O O O S Cl + N O _ O HO HO Ki = 10.6 nM 389.77 CCCC(=O)OCOC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl Homo sapiens CHEMBL1116964 single protein format
CHEMBL4458006 OBDepict CH 3 CH 3 N N O HO IC50 = 13.0 nM 284.36 Cc1ccc(CN2CCn3cc(O)c(=O)cc3C2)c(C)c1 Homo sapiens CHEMBL4411225 cell-based format
CHEMBL4531460 OBDepict F N Cl N O HO IC50 = 16.0 nM 308.74 O=c1cc2n(cc1O)CCN(Cc1c(F)cccc1Cl)C2 Homo sapiens CHEMBL4411225 cell-based format
CHEMBL1091981 OBDepict H 3 C O O O CH 3 O S Cl + N O _ O HO HO Ki = 16.6 nM 403.8 CCCC(=O)OC(C)OC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl Homo sapiens CHEMBL1116964 single protein format
CHEMBL1089538 OBDepict CH 3 O O O O S H 3 C H 3 C Cl + N O _ O HO HO Ki = 17.0 nM 403.8 CC(OC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl)OC(=O)C(C)C Homo sapiens CHEMBL1116964 single protein format
CHEMBL1089537 OBDepict H 3 C CH 3 O O O O S Cl + N O _ O OH OH Ki = 17.0 nM 389.77 CC(C)C(=O)OCOC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl Homo sapiens CHEMBL1116964 single protein format
CHEMBL4563060 OBDepict N N N OH + N O OH HO O _ O IC50 = 24.0 nM 328.24 N#C/C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)c1cnc(C(=O)O)cn1 Homo sapiens CHEMBL4418740 single protein format
CHEMBL4464343 OBDepict N N O HO + N HO O _ O IC50 = 33.0 nM 289.25 N#C/C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCC1 Homo sapiens CHEMBL4418740 single protein format
CHEMBL3798524 OBDepict Cl Cl N N OH O IC50 = 35.0 nM 333.17 O=c1ccn(-c2cc(-c3ccc(Cl)c(Cl)c3)ccn2)cc1O Homo sapiens CHEMBL3801492 assay format
CHEMBL4449462 OBDepict F N F N O HO IC50 = 38.0 nM 292.29 O=c1cc2n(cc1O)CCN(Cc1c(F)cccc1F)C2 Homo sapiens CHEMBL4411225 cell-based format
CHEMBL4583818 OBDepict CH 3 CH 3 N N O HO IC50 = 40.0 nM 284.36 Cc1cccc(CN2CCn3cc(O)c(=O)cc3C2)c1C Homo sapiens CHEMBL4411225 cell-based format
CHEMBL3799913 OBDepict O OH N N IC50 = 40.0 nM 264.28 O=c1ccn(-c2cc(-c3ccccc3)ccn2)cc1O Homo sapiens CHEMBL3801492 assay format
CHEMBL4447751 OBDepict F Cl N N O OH IC50 = 40.0 nM 308.74 O=c1cc2n(cc1O)CCN(Cc1ccc(F)cc1Cl)C2 Homo sapiens CHEMBL4411225 cell-based format
CHEMBL4453736 OBDepict Cl N N O HO IC50 = 40.0 nM 290.75 O=c1cc2n(cc1O)CCN(Cc1ccccc1Cl)C2 Homo sapiens CHEMBL4411225 cell-based format
CHEMBL3425734 OBDepict O OH N IC50 = 47.0 nM 263.3 O=c1ccn(-c2cccc(-c3ccccc3)c2)cc1O Homo sapiens CHEMBL3429503 cell-based format
CHEMBL3799623 OBDepict OH N O N N N IC50 = 49.5 nM 344.37 O=c1ccn(-c2cc(-c3cnn(Cc4ccccc4)c3)ccn2)cc1O Homo sapiens CHEMBL3801492 assay format
CHEMBL4523002 OBDepict F N N O HO IC50 = 50.0 nM 274.3 O=c1cc2n(cc1O)CCN(Cc1ccccc1F)C2 Homo sapiens CHEMBL4411225 cell-based format
CHEMBL4476127 OBDepict CH 3 N N O OH IC50 = 50.0 nM 270.33 Cc1ccccc1CN1CCn2cc(O)c(=O)cc2C1 Homo sapiens CHEMBL4411225 cell-based format
CHEMBL3425735 OBDepict O OH CH 3 N IC50 = 53.0 nM 277.32 Cc1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1 Homo sapiens CHEMBL3429503 cell-based format
CHEMBL3818719 OBDepict H 3 C N O CH 3 N O + N CH 3 CH 3 O _ O HO HO IC50 = 54.0 nM 403.44 CCN(CC)C(=O)c1cc2cc(O)c(O)c([N+](=O)[O-])c2cc1C(=O)N(CC)CC Homo sapiens CHEMBL3821389 assay format
CHEMBL3425740 OBDepict CH 3 OH N O HO IC50 = 57.0 nM 335.4 CCCC(O)c1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1 Homo sapiens CHEMBL3429503 cell-based format
CHEMBL4556206 OBDepict O OH N N F F F IC50 = 60.0 nM 324.3 O=c1cc2n(cc1O)CCN(Cc1ccccc1C(F)(F)F)C2 Homo sapiens CHEMBL4411225 cell-based format
CHEMBL3425738 OBDepict CH 3 OH N O HO IC50 = 61.0 nM 307.35 CC(O)c1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1 Homo sapiens CHEMBL3429503 cell-based format
CHEMBL4577912 OBDepict CH 3 H 3 C N N O HO IC50 = 63.0 nM 284.36 Cc1ccc(C)c(CN2CCn3cc(O)c(=O)cc3C2)c1 Homo sapiens CHEMBL4411225 cell-based format
CHEMBL4435468 OBDepict N OH N H O N S HO + N HO O _ O IC50 = 65.0 nM 348.3 N#C/C(C(=O)Nc1nccs1)=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1 Homo sapiens CHEMBL4418740 single protein format
CHEMBL4639358 OBDepict CH 3 O O HO + N HO O _ O IC50 = 70.0 nM 315.28 COc1cccc(/C=C/C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)c1 Homo sapiens CHEMBL4620616 single protein format
CHEMBL4755152 OBDepict CH 3 O N H N S H 3 C N CH 3 IC50 = 75.0 nM 325.44 COc1ccc(C2(c3cc(-c4sc(C)nc4C)n[nH]3)CC2)cc1 Homo sapiens CHEMBL4673834 assay format
CHEMBL3800482 OBDepict O OH N N N F F F IC50 = 84.0 nM 333.27 O=c1ccn(-c2cc(-c3cccc(C(F)(F)F)n3)ccn2)cc1O Homo sapiens CHEMBL3801492 assay format
CHEMBL3425736 OBDepict O HO N IC50 = 87.0 nM 339.39 O=c1cc(-c2ccccc2)n(-c2cccc(-c3ccccc3)c2)cc1O Homo sapiens CHEMBL3429503 cell-based format
CHEMBL3425739 OBDepict OH N O HO IC50 = 88.0 nM 369.42 O=c1cc(C(O)c2ccccc2)n(-c2cccc(-c3ccccc3)c2)cc1O Homo sapiens CHEMBL3429503 cell-based format
CHEMBL3980370 OBDepict CH 3 O O N N CH 3 O HO IC50 = 93.0 nM 324.34 COc1ccc(Oc2cccc(-c3ncc(O)c(=O)n3C)c2)cc1 Homo sapiens CHEMBL3887974 single protein format
CHEMBL4587566 OBDepict N N N O OH IC50 = 100.0 nM 281.31 N#Cc1ccccc1CN1CCn2cc(O)c(=O)cc2C1 Homo sapiens CHEMBL4411225 cell-based format
CHEMBL3798212 OBDepict O HO N N N S H 3 C H 3 C CH 3 IC50 = 101.0 nM 327.41 CC(C)(C)c1nc(-c2ccnc(-n3ccc(=O)c(O)c3)c2)cs1 Homo sapiens CHEMBL3801492 assay format
CHEMBL4529597 OBDepict N OH N N HO + N HO O _ O IC50 = 105.0 nM 300.23 N#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1cnccn1 Homo sapiens CHEMBL4418740 single protein format
CHEMBL4448030 OBDepict N N N OH + N HO O _ O IC50 = 108.0 nM 284.23 N#C/C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)c1cnccn1 Homo sapiens CHEMBL4418740 single protein format
CHEMBL1324 OBDepict CH 3 O HO + N HO O _ O IC50 = 127.0 nM 273.24 Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1 Homo sapiens CHEMBL3821389 assay format
CHEMBL3797723 OBDepict O OH N N IC50 = 128.0 nM 264.28 O=c1ccn(-c2cccc(-c3ccccc3)n2)cc1O Homo sapiens CHEMBL3801492 assay format
CHEMBL3425732 OBDepict OH N O OH IC50 = 140.0 nM 293.32 O=c1cc(CO)n(-c2ccc(-c3ccccc3)cc2)cc1O Homo sapiens CHEMBL3429503 cell-based format
CHEMBL3425733 OBDepict HO N O OH IC50 = 140.0 nM 293.32 O=c1cc(CO)n(-c2cccc(-c3ccccc3)c2)cc1O Homo sapiens CHEMBL3429503 cell-based format
CHEMBL3425731 OBDepict CH 3 N OH HO O IC50 = 160.0 nM 273.33 CCCCc1ccc(-n2cc(O)c(=O)cc2CO)cc1 Homo sapiens CHEMBL3429503 cell-based format
CHEMBL4438114 OBDepict CH 3 N O CH 3 N H N CH 3 OH + N OH O _ O IC50 = 162.0 nM 334.33 CCN(CC)C(=O)/C(C#N)=C(NC)c1cc(O)c(O)c([N+](=O)[O-])c1 Homo sapiens CHEMBL4418740 single protein format
CHEMBL3425743 OBDepict OH N O N CH 3 IC50 = 170.0 nM 278.31 Cn1c(-c2cccc(-c3ccccc3)c2)ncc(O)c1=O Homo sapiens CHEMBL3429503 cell-based format
CHEMBL3818350 OBDepict CH 3 N O S O OH + N HO O _ O IC50 = 179.0 nM 310.29 CCN1C(=O)S/C(=C/c2cc(O)c(O)c([N+](=O)[O-])c2)C1=O Homo sapiens CHEMBL3821389 assay format
CHEMBL3954860 OBDepict Cl F F F N N H 3 C O OH IC50 = 180.0 nM 304.65 Cn1c(-c2ccc(Cl)c(C(F)(F)F)c2)ncc(O)c1=O Homo sapiens CHEMBL3887974 single protein format
CHEMBL3425741 OBDepict H 3 C CH 3 OH N O HO IC50 = 180.0 nM 335.4 CC(C)C(O)c1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1 Homo sapiens CHEMBL3429503 cell-based format
CHEMBL3425744 OBDepict OH N O B OH OH IC50 = 200.0 nM 307.11 O=c1c(O)cn(-c2cccc(-c3ccccc3)c2)cc1B(O)O Homo sapiens CHEMBL3429503 cell-based format
CHEMBL3920565 OBDepict F F F N N H O OH IC50 = 210.0 nM 256.18 O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)ncc1O Homo sapiens CHEMBL3887974 single protein format
CHEMBL4757637 OBDepict H 3 C N S CH 3 N N H IC50 = 210.0 nM 295.41 Cc1nc(C)c(-c2cc(C3(c4ccccc4)CC3)[nH]n2)s1 Homo sapiens CHEMBL4673834 assay format
CHEMBL4567049 OBDepict CH 3 N O H 3 C NH 2 N OH + N HO O _ O IC50 = 214.0 nM 320.31 CCN(CC)C(=O)/C(C#N)=C(N)c1cc(O)c(O)c([N+](=O)[O-])c1 Homo sapiens CHEMBL4418740 single protein format
CHEMBL4438313 OBDepict O HO N N IC50 = 220.0 nM 256.31 O=c1cc2n(cc1O)CCN(Cc1ccccc1)C2 Homo sapiens CHEMBL4411225 cell-based format
CHEMBL4538981 OBDepict H 3 C O N N O OH IC50 = 250.0 nM 286.33 COc1ccccc1CN1CCn2cc(O)c(=O)cc2C1 Homo sapiens CHEMBL4411225 cell-based format
CHEMBL4632987 OBDepict Br O OH + N OH O _ O IC50 = 290.0 nM 364.15 O=C(/C=C/c1cccc(Br)c1)c1cc(O)c(O)c([N+](=O)[O-])c1 Homo sapiens CHEMBL4620616 single protein format
CHEMBL953 OBDepict CH 3 N O H 3 C N HO + N OH O _ O IC50 = 386.0 nM 305.29 CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1 Homo sapiens CHEMBL3821389 assay format
CHEMBL4518323 OBDepict CH 3 O N N O HO IC50 = 400.0 nM 286.33 COc1ccc(CN2CCn3cc(O)c(=O)cc3C2)cc1 Homo sapiens CHEMBL4411225 cell-based format
CHEMBL3425721 OBDepict O OH N S IC50 = 400.0 nM 231.28 O=c1cc2n(cc1O)-c1ccccc1SC2 Homo sapiens CHEMBL3429503 cell-based format
CHEMBL3425737 OBDepict CH 3 CH 3 N O HO IC50 = 410.0 nM 305.38 CC(C)c1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1 Homo sapiens CHEMBL3429503 cell-based format
CHEMBL4442598 OBDepict O OH N N F F F IC50 = 450.0 nM 324.3 O=c1cc2n(cc1O)CCN(Cc1ccc(C(F)(F)F)cc1)C2 Homo sapiens CHEMBL4411225 cell-based format
CHEMBL3798286 OBDepict O OH N N IC50 = 456.0 nM 264.28 O=c1ccn(-c2ccnc(-c3ccccc3)c2)cc1O Homo sapiens CHEMBL3801492 assay format
CHEMBL4794007 OBDepict H 3 C O CH 3 H N H N S H 3 C N H 3 C IC50 = 470.0 nM 313.43 COc1ccc([C@@H](C)c2cc(-c3sc(C)nc3C)n[nH]2)cc1 Homo sapiens CHEMBL4673834 assay format
CHEMBL4461072 OBDepict CH 3 N O H 3 C OH N OH + N HO O _ O IC50 = 551.0 nM 321.29 CCN(CC)C(=O)/C(C#N)=C(O)c1cc(O)c(O)c([N+](=O)[O-])c1 Homo sapiens CHEMBL4418740 single protein format
CHEMBL3798113 OBDepict O OH N N N IC50 = 574.0 nM 265.27 O=c1ccn(-c2cc(-c3cccnc3)ccn2)cc1O Homo sapiens CHEMBL3801492 assay format
CHEMBL3948365 OBDepict O N OH H N IC50 = 590.0 nM 288.31 O=c1[nH]c(-c2cccc(C#Cc3ccccc3)c2)ncc1O Homo sapiens CHEMBL3887974 single protein format
CHEMBL4551380 OBDepict CH 3 N H 3 C N O HO IC50 = 630.0 nM 250.34 CCC(CC)CN1CCn2cc(O)c(=O)cc2C1 Homo sapiens CHEMBL4411225 cell-based format
CHEMBL3797584 OBDepict O OH N N N IC50 = 672.0 nM 265.27 O=c1ccn(-c2cc(-c3ccncc3)ccn2)cc1O Homo sapiens CHEMBL3801492 assay format
CHEMBL3425729 OBDepict OH N O OH CH 3 CH 3 IC50 = 680.0 nM 245.28 Cc1cc(C)cc(-n2cc(O)c(=O)cc2CO)c1 Homo sapiens CHEMBL3429503 cell-based format
CHEMBL4748625 OBDepict CH 3 N S H 3 C N N H CH 3 H IC50 = 700.0 nM 283.4 Cc1nc(C)c(-c2cc([C@H](C)c3ccccc3)[nH]n2)s1 Homo sapiens CHEMBL4673834 assay format
CHEMBL3797901 OBDepict O OH N N N IC50 = 706.0 nM 265.27 O=c1ccn(-c2ccnc(-c3ccccc3)n2)cc1O Homo sapiens CHEMBL3801492 assay format
CHEMBL3798854 OBDepict O OH N N N IC50 = 826.0 nM 265.27 O=c1ccn(-c2cc(-c3ccccn3)ccn2)cc1O Homo sapiens CHEMBL3801492 assay format
CHEMBL3425722 OBDepict O N OH H N S IC50 = 860.0 nM 194.22 O=c1[nH]c(-c2cccs2)ncc1O Homo sapiens CHEMBL3429503 cell-based format
CHEMBL4747404 OBDepict H 3 C O CH 3 H N H N S H 3 C N H 3 C IC50 = 860.0 nM 313.43 COc1ccc([C@H](C)c2cc(-c3sc(C)nc3C)n[nH]2)cc1 Homo sapiens CHEMBL4673834 assay format
CHEMBL4760077 OBDepict H 3 C N S CH 3 N N H CH 3 IC50 = 900.0 nM 283.4 Cc1nc(C)c(-c2cc(C(C)c3ccccc3)[nH]n2)s1 Homo sapiens CHEMBL4673834 assay format
CHEMBL3800198 OBDepict F N N OH O IC50 = 946.0 nM 282.27 O=c1ccn(-c2nccc(-c3ccccc3)c2F)cc1O Homo sapiens CHEMBL3801493 assay format
CHEMBL3797305 OBDepict O OH N N IC50 = 962.0 nM 238.25 O=c1ccn(-c2nccc3ccccc23)cc1O Homo sapiens CHEMBL3801492 assay format
CHEMBL4741374 OBDepict H 3 C O N H N S H 3 C N H 3 C IC50 = 1000.0 nM 299.4 COc1ccc(Cc2cc(-c3sc(C)nc3C)n[nH]2)cc1 Homo sapiens CHEMBL4673834 assay format