3D structures mapped by conservation among orthologs

[ Domain: "Cytochrome P450" // p450 ]

 PyMOL session

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 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
CHEMBL364956		IC50	=	0.0	nM	226.25	Fc1ccc2c(c1)CC/C2=C/c1cncnc1	Homo sapiens	CHEMBL828695	assay format
CHEMBL23731		IC50	=	0.1	nM	244.29	CCOC(=O)c1cncn1C(C)c1ccccc1	Homo sapiens	CHEMBL3888753	cell-based format
CHEMBL451505		IC50	=	0.1	nM	288.35	CN1C(=O)CCc2cc(-c3cncc4ccccc34)ccc21	Homo sapiens	CHEMBL989835	cell-based format
CHEMBL3313977		IC50	=	0.15	nM	295.29	Cn1c(-c2cncc3ccccc23)nc2ccc(F)c(F)c21	Homo sapiens	CHEMBL3366798	cell-based format
CHEMBL4096914		IC50	=	0.2	nM	305.74	CC(C)(O)c1cncc(-n2ncc3c(Cl)ccc(F)c32)c1	Homo sapiens	CHEMBL4029972	cell-based format
CHEMBL1765215		IC50	=	0.2	nM	314.39	O=C1CCc2cc(-c3cncc4ccccc34)cc3c2N1CCC3	Homo sapiens	CHEMBL1768362	cell-based format
CHEMBL457856		IC50	=	0.2	nM	268.32	COc1cncc(-c2ccc3c(c2)CCC(=O)N3C)c1	Homo sapiens	CHEMBL989835	cell-based format
CHEMBL500421		IC50	=	0.2	nM	279.34	COCc1cncc(-c2ccc3cc(OC)ccc3c2)c1	Homo sapiens	CHEMBL1002226	cell-based format
CHEMBL456390		IC50	=	0.2	nM	274.32	O=C1CCc2cc(-c3cncc4ccccc34)ccc2N1	Homo sapiens	CHEMBL989835	cell-based format
CHEMBL1765214		IC50	=	0.2	nM	300.36	O=C1CCc2cc(-c3cncc4ccccc34)cc3c2N1CC3	Homo sapiens	CHEMBL1768362	cell-based format
CHEMBL500392		IC50	=	0.2	nM	293.37	COc1ccc2cc(-c3cncc(C(C)OC)c3)ccc2c1	Homo sapiens	CHEMBL1002226	cell-based format
CHEMBL3582482		IC50	=	0.2	nM	299.32	Cc1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1C	Homo sapiens	CHEMBL3583831	cell-based format
CHEMBL3582477		IC50	=	0.3	nM	329.35	CC(C)(O)c1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1	Homo sapiens	CHEMBL3583831	cell-based format
CHEMBL1209696		IC50	=	0.3	nM	431.95	C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(C[C@H](O)c2ccccc2)S1(=O)=O	Homo sapiens	CHEMBL1211863	cell-based format
CHEMBL3397605		IC50	=	0.3	nM	276.3	O=C1Nc2ccc(-c3cncc4ccccc34)cc2CO1	Homo sapiens	CHEMBL3399802	cell-based format
CHEMBL4069720		IC50	=	0.3	nM	289.29	CC(C)(O)c1cncc(-n2ncc3c(F)ccc(F)c32)c1	Homo sapiens	CHEMBL4029972	cell-based format
CHEMBL3582474		IC50	=	0.4	nM	301.3	COc1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1	Homo sapiens	CHEMBL3583831	cell-based format
CHEMBL3099704		IC50	=	0.4	nM	331.39	N#Cc1ccc([C@H]2CCCCc3cncn32)c(-c2ccc(F)cc2)c1	Homo sapiens	CHEMBL3101041	cell-based format
CHEMBL3582470		IC50	=	0.4	nM	287.73	Fc1cc2nc(-c3cccnc3)n(C3CC3)c2cc1Cl	Homo sapiens	CHEMBL3583831	cell-based format
CHEMBL4088766		IC50	=	0.4	nM	397.5	CS(=O)(=O)N1CCC(C(O)c2cncnc2Sc2ccc(F)cc2)CC1	Homo sapiens	CHEMBL4012481	cell-based format