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P05177 | CP1A2_HUMAN | Cytochrome P450 1A2 (CYP1A2)

3D structures mapped by conservation among orthologs

[ Domain: "Cytochrome P450" // p450 ]

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[ Alpha Fold Model ] (go)


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
CHEMBL4447260 OBDepict CH 3 O O N S N IC50 = 1.5 nM 326.42 COc1cc(/C=C/c2cccs2)cc(OCCn2ccnc2)c1 Homo sapiens CHEMBL4330009 cell membrane format
CHEMBL42428 OBDepict H 3 C O O H 3 C S IC50 = 11.0 nM 246.33 COc1cc(/C=C/c2cccs2)cc(OC)c1 Homo sapiens CHEMBL4330009 cell membrane format
CHEMBL2347912 OBDepict O O OH O Ki = 14.0 nM 292.29 O=c1cc(-c2ccccc2)oc2c3c(cc(O)c12)OCC=C3 Homo sapiens CHEMBL3603196 assay format
CHEMBL3645217 OBDepict O N H O OH OH OH IC50 = 14.0 nM 427.46 O=C(O)CCC(=O)Nc1ccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)cc1 Homo sapiens CHEMBL3705052 single protein format
CHEMBL45245 OBDepict H N O IC50 = 16.0 nM 195.22 O=c1[nH]c2ccccc2c2ccccc12 Homo sapiens CHEMBL1909132 cell-based format
CHEMBL311469 OBDepict H 3 C N H O IC50 = 16.0 nM 223.27 CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2 Homo sapiens CHEMBL1909132 cell-based format
CHEMBL828 OBDepict S N H IC50 = 16.0 nM 199.28 c1ccc2c(c1)Nc1ccccc1S2 Homo sapiens CHEMBL1909132 cell-based format
CHEMBL283196 OBDepict O O Ki = 20.0 nM 272.3 O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 Homo sapiens CHEMBL3603196 assay format
CHEMBL3601433 OBDepict CH 3 O O O Ki = 30.0 nM 276.29 Cc1cc2c(ccc3c(=O)cc(-c4ccccc4)oc32)o1 Homo sapiens CHEMBL3603196 assay format
CHEMBL31184 OBDepict IC50 = 40.0 nM 252.32 c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34 Homo sapiens CHEMBL1909132 cell-based format
CHEMBL416 OBDepict CH 3 O O O O IC50 = 40.0 nM 216.19 COc1c2occc2cc2ccc(=O)oc12 Homo sapiens CHEMBL1909132 cell-based format
CHEMBL3601434 OBDepict CH 3 O O OH O Ki = 44.0 nM 292.29 Cc1cc2c(cc(O)c3c(=O)cc(-c4ccccc4)oc32)o1 Homo sapiens CHEMBL3603196 assay format
CHEMBL2347756 OBDepict O O O Ki = 58.0 nM 276.29 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3 Homo sapiens CHEMBL3603196 assay format
CHEMBL3601435 OBDepict O O N Ki = 76.0 nM 273.29 O=c1cc(-c2ccccc2)oc2c1ccc1ncccc12 Homo sapiens CHEMBL3603196 assay format
CHEMBL3601436 OBDepict O O O O Ki = 90.0 nM 266.25 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCO3 Homo sapiens CHEMBL3603196 assay format
CHEMBL1371125 OBDepict IC50 = 100.0 nM 252.32 c1ccc2c(c1)c1cccc3ccc4cccc2c4c31 Homo sapiens CHEMBL1909132 cell-based format
CHEMBL506 OBDepict NH 2 HN CH 3 N O CH 3 IC50 = 182.4 nM 259.35 COc1cc(NC(C)CCCN)c2ncccc2c1 Homo sapiens CHEMBL1909132 cell-based format
CHEMBL14192 OBDepict N N IC50 = 200.0 nM 158.2 c1ccc(Cn2ccnc2)cc1 Homo sapiens CHEMBL1909132 cell-based format
CHEMBL1650646 OBDepict CH 3 O N OH OH IC50 = 259.0 nM 343.38 COc1ccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)cn1 Homo sapiens CHEMBL3705052 single protein format
CHEMBL193 OBDepict H 3 C O O CH 3 HN H 3 C O O + N CH 3 O _ O IC50 = 300.0 nM 346.34 COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-] Homo sapiens CHEMBL1909132 cell-based format
CHEMBL808 OBDepict Cl O N Cl N Cl IC50 = 300.0 nM 381.69 Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 Homo sapiens CHEMBL1909132 cell-based format
CHEMBL40583 OBDepict CH 3 IC50 = 300.0 nM 268.36 Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3 Homo sapiens CHEMBL1909132 cell-based format
CHEMBL3939800 OBDepict F HO H N N N H N N H CH 3 IC50 < 310.0 nM 349.37 Cc1cc(Nc2nc([C@@H](O)c3ccc(F)cc3)nc3ccccc23)n[nH]1 Homo sapiens CHEMBL3888162 tissue-based format
CHEMBL3545241 OBDepict F OH N N N H N N H CH 3 IC50 < 310.0 nM 349.37 Cc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3ccccc23)n[nH]1 Homo sapiens CHEMBL3888162 tissue-based format
CHEMBL3601440 OBDepict O O F F F O Ki = 390.0 nM 268.19 O=c1cc(C(F)(F)F)c2ccc3c(c2o1)C=CCO3 Homo sapiens CHEMBL3603196 assay format
CHEMBL60889 OBDepict H 3 C O H 2 N HN O Cl O N F IC50 = 400.0 nM 421.9 CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 Homo sapiens CHEMBL1909132 cell-based format
CHEMBL960 OBDepict O N H N H 3 C O F F F IC50 = 500.0 nM 270.21 Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 Homo sapiens CHEMBL1909132 cell-based format
CHEMBL1221 OBDepict Cl S N Cl N Cl IC50 = 600.0 nM 397.76 Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 Homo sapiens CHEMBL1909132 cell-based format
CHEMBL1110 OBDepict O N N N CH 3 CH 3 N H IC50 = 604.7 nM 294.36 Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O Homo sapiens CHEMBL1909132 cell-based format
CHEMBL1335197 OBDepict Cl O N H IC50 = 700.0 nM 231.68 O=C(/C=C/c1ccccc1Cl)c1ccc[nH]1 Homo sapiens CHEMBL4057736 assay format
CHEMBL625 OBDepict H N N N S IC50 = 800.0 nM 201.25 c1ccc2[nH]c(-c3cscn3)nc2c1 Homo sapiens CHEMBL1909132 cell-based format
CHEMBL1255834 OBDepict H 3 C H 2 N N H O S IC50 = 873.8 nM 286.4 CC(N)Cc1c[nH]c2ccc(OCc3cccs3)cc12 Homo sapiens CHEMBL1909132 cell-based format
CHEMBL4645163 OBDepict N N N IC50 = 960.0 nM 257.3 c1ccc2nc(-c3ccnc4ccccc34)ncc2c1 Homo sapiens CHEMBL4603706 single protein format
CHEMBL283196 OBDepict O O IC50 = 990.9 nM 272.3 O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 Homo sapiens CHEMBL1909132 cell-based format
CHEMBL98350 OBDepict O O N O IC50 = 1000.0 nM 307.35 O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12 Homo sapiens CHEMBL1909132 cell-based format
CHEMBL1726 OBDepict CH 3 O O H 3 C HN CH 3 O O + N O _ O CH 3 CH 3 IC50 = 1000.0 nM 388.42 COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-] Homo sapiens CHEMBL1909132 cell-based format
CHEMBL1381098 OBDepict S N IC50 = 1000.0 nM 185.25 S=C=Nc1cccc2ccccc12 Homo sapiens CHEMBL1909132 cell-based format
CHEMBL1908355 OBDepict Cl N O OH O H 2 N S IC50 = 1000.0 nM 320.76 NC(=O)N1C(=O)/C(=C(O)c2cccs2)c2cc(Cl)ccc21 Homo sapiens CHEMBL1909132 cell-based format