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P04798 | CP1A1_HUMAN | Cytochrome P450 1A1 (CYP1A1)

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
CHEMBL283196 OBDepict O O IC50 = 10.0 nM 272.3 O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 Homo sapiens CHEMBL4057734 assay format
CHEMBL140796 OBDepict H 3 C O O O O O CH 3 Ki = 12.0 nM 246.22 COc1c2ccoc2c(OC)c2oc(=O)ccc12 Homo sapiens CHEMBL4257972 cell-based format
CHEMBL4282750 OBDepict CH 3 O O O O Ki = 19.0 nM 292.29 COc1c(-c2ccccc2)oc2c(ccc3ccoc32)c1=O Homo sapiens CHEMBL4257972 cell-based format
CHEMBL224157 OBDepict O O O IC50 = 20.0 nM 262.26 O=c1cc(-c2ccccc2)oc2c1ccc1occc12 Homo sapiens CHEMBL4675252 cell-based format
CHEMBL577397 OBDepict CH 3 O O O O O O IC50 = 20.0 nM 336.3 COc1c(-c2ccc3c(c2)OCO3)oc2c(ccc3occc32)c1=O Homo sapiens CHEMBL4675252 cell-based format
CHEMBL140796 OBDepict H 3 C O O O O O CH 3 IC50 = 20.0 nM 246.22 COc1c2ccoc2c(OC)c2oc(=O)ccc12 Homo sapiens CHEMBL4257972 cell-based format
CHEMBL208484 OBDepict CH 3 O O O O IC50 = 30.0 nM 292.29 COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O Homo sapiens CHEMBL4675252 cell-based format
CHEMBL4282750 OBDepict CH 3 O O O O IC50 = 30.0 nM 292.29 COc1c(-c2ccccc2)oc2c(ccc3ccoc32)c1=O Homo sapiens CHEMBL4257972 cell-based format
CHEMBL3601435 OBDepict O O N Ki = 40.0 nM 273.29 O=c1cc(-c2ccccc2)oc2c1ccc1ncccc12 Homo sapiens CHEMBL3603195 assay format
CHEMBL4447260 OBDepict CH 3 O O N S N IC50 = 41.0 nM 326.42 COc1cc(/C=C/c2cccs2)cc(OCCn2ccnc2)c1 Homo sapiens CHEMBL4330008 cell membrane format
CHEMBL283196 OBDepict O O Ki = 45.0 nM 272.3 O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 Homo sapiens CHEMBL3603195 assay format
CHEMBL24171 OBDepict CH 3 O O O O Ki = 60.0 nM 216.19 COc1c2ccoc2cc2oc(=O)ccc12 Homo sapiens CHEMBL4257972 cell-based format
CHEMBL42428 OBDepict H 3 C O O H 3 C S IC50 = 61.0 nM 246.33 COc1cc(/C=C/c2cccs2)cc(OC)c1 Homo sapiens CHEMBL4330008 cell membrane format
CHEMBL4218749 OBDepict CH 3 O O CH 3 O H 3 C O N IC50 = 61.0 nM 299.33 COc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC Homo sapiens CHEMBL4181947 cell membrane format
CHEMBL4205073 OBDepict H 3 C O O CH 3 O CH 3 O N IC50 = 63.0 nM 313.35 CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC Homo sapiens CHEMBL4181956 cell-based format
CHEMBL4210137 OBDepict CH 3 O O O H 3 C H 3 C O N IC50 = 65.0 nM 327.38 CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OCC Homo sapiens CHEMBL4181956 cell-based format
CHEMBL24171 OBDepict CH 3 O O O O IC50 = 80.0 nM 216.19 COc1c2ccoc2cc2oc(=O)ccc12 Homo sapiens CHEMBL4257972 cell-based format
CHEMBL4211876 OBDepict CH 3 O O O H 3 C CH 3 O N IC50 = 92.0 nM 341.41 CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OCC)c1OCC Homo sapiens CHEMBL4181956 cell-based format
CHEMBL2347912 OBDepict O O OH O Ki = 110.0 nM 292.29 O=c1cc(-c2ccccc2)oc2c3c(cc(O)c12)OCC=C3 Homo sapiens CHEMBL3603195 assay format
CHEMBL4214111 OBDepict CH 3 O O H 3 C O N IC50 = 220.0 nM 269.3 COc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1 Homo sapiens CHEMBL4181956 cell-based format
CHEMBL3132928 OBDepict CH 3 O O CH 3 O O H 3 C CH 3 IC50 = 230.0 nM 300.35 COc1ccc(/C=C/c2c(OC)cccc2OC)cc1OC Homo sapiens CHEMBL3137186 single protein format
CHEMBL4763663 OBDepict HO O O O IC50 = 240.0 nM 278.26 O=c1cc(-c2cccc(O)c2)oc2c1ccc1occc12 Homo sapiens CHEMBL4675252 cell-based format
CHEMBL3132931 OBDepict CH 3 O O O H 3 C H 3 C O O H 3 C H 3 C IC50 = 270.0 nM 330.38 COc1cc(OC)c(/C=C/c2ccc(OC)c(OC)c2)c(OC)c1 Homo sapiens CHEMBL3137186 single protein format
CHEMBL2347756 OBDepict O O O Ki = 270.0 nM 276.29 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3 Homo sapiens CHEMBL3603195 assay format
CHEMBL4213815 OBDepict CH 3 O O O CH 3 CH 3 O N IC50 = 280.0 nM 313.35 CCOc1c(OC)cc(/C=C/C(=O)c2ccncc2)cc1OC Homo sapiens CHEMBL4181956 cell-based format
CHEMBL4218749 OBDepict CH 3 O O CH 3 O H 3 C O N Ki = 280.0 nM 299.33 COc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC Homo sapiens CHEMBL4181967 single protein format
CHEMBL46909 OBDepict CH 3 O O H 3 C O O H 3 C H 3 C IC50 = 300.0 nM 300.35 COc1cc(/C=C/c2ccc(OC)cc2OC)cc(OC)c1 Homo sapiens CHEMBL4330008 cell membrane format
CHEMBL3132924 OBDepict CH 3 O O CH 3 O CH 3 IC50 = 360.0 nM 270.33 COc1ccccc1/C=C/c1ccc(OC)c(OC)c1 Homo sapiens CHEMBL3137186 single protein format
CHEMBL4202990 OBDepict CH 3 O O CH 3 O N IC50 = 420.0 nM 269.3 COc1ccc(/C=C/C(=O)c2ccncc2)cc1OC Homo sapiens CHEMBL4181956 cell-based format
CHEMBL3601433 OBDepict CH 3 O O O Ki = 430.0 nM 276.29 Cc1cc2c(ccc3c(=O)cc(-c4ccccc4)oc32)o1 Homo sapiens CHEMBL3603195 assay format
CHEMBL327223 OBDepict H 3 C O O CH 3 IC50 = 440.0 nM 240.3 COc1ccc(/C=C/c2ccccc2)cc1OC Homo sapiens CHEMBL3137186 single protein format
CHEMBL3132925 OBDepict H 3 C O O CH 3 O CH 3 O CH 3 IC50 = 450.0 nM 300.35 COc1ccc(/C=C/c2cccc(OC)c2OC)cc1OC Homo sapiens CHEMBL3137186 single protein format
CHEMBL3601434 OBDepict CH 3 O O OH O Ki = 470.0 nM 292.29 Cc1cc2c(cc(O)c3c(=O)cc(-c4ccccc4)oc32)o1 Homo sapiens CHEMBL3603195 assay format
CHEMBL573847 OBDepict H 3 C O O O OH O O IC50 = 480.0 nM 338.32 COc1c(C(=O)/C=C(O)c2ccc3c(c2)OCO3)ccc2occc12 Homo sapiens CHEMBL4675252 cell-based format
CHEMBL4740121 OBDepict N N N O H 3 C O IC50 = 490.0 nM 391.43 COc1c(-c2cc(-c3ccccc3)n(-c3ccc(C#N)cc3)n2)ccc2occc12 Homo sapiens CHEMBL4675252 cell-based format
CHEMBL3132927 OBDepict H 3 C O O H 3 C O O CH 3 CH 3 IC50 = 500.0 nM 300.35 COc1ccc(OC)c(/C=C/c2ccc(OC)c(OC)c2)c1 Homo sapiens CHEMBL3137186 single protein format
CHEMBL3132926 OBDepict CH 3 O O H 3 C O O H 3 C H 3 C IC50 = 510.0 nM 300.35 COc1ccc(/C=C/c2ccc(OC)c(OC)c2)c(OC)c1 Homo sapiens CHEMBL3137186 single protein format
CHEMBL1568243 OBDepict O N IC50 = 550.0 nM 259.31 O=C(/C=C/c1cccc2ccccc12)c1ccncc1 Homo sapiens CHEMBL4181956 cell-based format
CHEMBL452751 OBDepict H 3 C O O O O O CH 3 H 3 C IC50 = 580.0 nM 300.31 COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12 Homo sapiens CHEMBL4257972 cell-based format
CHEMBL4209004 OBDepict CH 3 O O N IC50 = 610.0 nM 239.27 COc1ccccc1/C=C/C(=O)c1ccncc1 Homo sapiens CHEMBL4181956 cell-based format
CHEMBL452751 OBDepict H 3 C O O O O O CH 3 H 3 C Ki = 620.0 nM 300.31 COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12 Homo sapiens CHEMBL4257972 cell-based format
CHEMBL4212722 OBDepict CH 3 O O N IC50 = 620.0 nM 239.27 COc1cccc(/C=C/C(=O)c2ccncc2)c1 Homo sapiens CHEMBL4181956 cell-based format
CHEMBL4105559 OBDepict CH 3 O O N H IC50 = 900.0 nM 227.26 COc1ccccc1/C=C/C(=O)c1ccc[nH]1 Homo sapiens CHEMBL4057734 assay format