3D structures mapped by conservation among orthologs

[ Domain: "Cytochrome P450" // p450 ]

 PyMOL session

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 CSV    Ki CSV

Only the first 20 rows are shown.

molecule_chembl_id	structure	assay_type	relation	value	unit	mol_wt	smiles	organism	assay_chembl_id	bao_label
CHEMBL808		IC50	=	50.0	nM	381.69	Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1	Homo sapiens	CHEMBL934981	cell-based format
CHEMBL104		IC50	=	130.0	nM	344.85	Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1	Homo sapiens	CHEMBL934981	cell-based format
CHEMBL157101		IC50	=	190.0	nM	531.44	CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	Homo sapiens	CHEMBL934981	cell-based format
CHEMBL91		IC50	=	200.0	nM	416.13	Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1	Homo sapiens	CHEMBL934981	cell-based format
CHEMBL410852		IC50	=	300.0	nM	460.36	O=C(N[C@@H](Cc1ccccc1Cl)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1	Homo sapiens	CHEMBL934981	cell-based format
CHEMBL277535		IC50	=	342.0	nM	310.4	c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1	Homo sapiens	CHEMBL934981	cell-based format
CHEMBL3629567		IC50	<	500.0	nM	547.57	O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1F)c1ccc(-c2nnc(-c3ccccc3)o2)cc1	Homo sapiens	CHEMBL4323742	assay format
CHEMBL4277680		IC50	<	500.0	nM	564.02	O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3ccccc3)o2)cc1	Homo sapiens	CHEMBL4323742	assay format
CHEMBL259552		IC50	=	800.0	nM	443.91	O=C(N[C@@H](Cc1ccccc1F)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1	Homo sapiens	CHEMBL934981	cell-based format
CHEMBL409630		IC50	=	910.0	nM	391.47	O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(O)CC1)c1cc2ccccc2[nH]1	Homo sapiens	CHEMBL934981	cell-based format
CHEMBL157101		Ki	=	24.5	nM	531.44	CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	Homo sapiens	CHEMBL823964	microsome format
CHEMBL305220		Ki	=	40.4	nM	429.97	Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1	Homo sapiens	CHEMBL823964	microsome format