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
CHEMBL3913908		IC50	=	0.73	nM	581.52	CCS(=O)(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	Homo sapiens	CHEMBL3868072	cell-based format
CHEMBL4127656		IC50	=	1.0	nM	465.59	CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1	Homo sapiens	CHEMBL4124009	cell-based format
CHEMBL4126996		IC50	=	1.0	nM	463.58	O=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1	Homo sapiens	CHEMBL4124009	cell-based format
CHEMBL3696099		IC50	=	1.1	nM	286.33	Cc1ccncc1-c1cccc2c(-c3ccccc3)noc12	Homo sapiens	CHEMBL3706048	cell-based format
CHEMBL3666697		IC50	=	1.4	nM	360.36	Cc1cc(NS(C)(=O)=O)ccc1-c1cnccc1OCC(F)(F)F	Homo sapiens	CHEMBL3705521	cell-based format
CHEMBL310662		IC50	=	1.8	nM	331.46	C[C@]12CCC3c4ccc(O)cc4CCC3C1CC=C2c1cccnc1	Homo sapiens	CHEMBL662850	single protein format
CHEMBL110524		IC50	=	1.8	nM	285.39	C[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1	Homo sapiens	CHEMBL661139	microsome format
CHEMBL3677969		IC50	=	1.9	nM	349.22	O=C1N(c2cc(Cl)nc(Cl)c2)CCN1c1cnccc1C1CC1	Homo sapiens	CHEMBL3705980	cell-based format
CHEMBL4128368		IC50	=	2.0	nM	491.51	O=S(=O)(N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1)C(F)(F)F	Homo sapiens	CHEMBL4124009	cell-based format
CHEMBL3782020		IC50	=	2.0	nM	286.34	Cc1ccncc1-c1cccc2c1cnn2-c1ccccn1	Homo sapiens	CHEMBL3783933	cell-based format
CHEMBL4285546		IC50	=	2.0	nM	453.58	CCS(=O)(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1	Homo sapiens	CHEMBL4257176	cell-based format
CHEMBL3666702		IC50	=	2.1	nM	318.4	COc1cc(NS(C)(=O)=O)ccc1-c1cnccc1C1CC1	Homo sapiens	CHEMBL3705521	cell-based format
CHEMBL3666698		IC50	=	2.5	nM	292.36	COc1cc(NS(C)(=O)=O)ccc1-c1cnccc1C	Homo sapiens	CHEMBL3705521	cell-based format
CHEMBL79829		IC50	=	2.5	nM	351.53	C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1CC=C2c1cccnc1	Homo sapiens	CHEMBL662850	single protein format
CHEMBL3662060		IC50	=	2.7	nM	420.49	COc1ccc(S(=O)(=O)Nc2ccc(-c3cncc4ccccc34)c(OC)c2)cc1	Homo sapiens	CHEMBL3705521	cell-based format
CHEMBL3677940		IC50	=	2.7	nM	333.39	Cc1coc2ccc(N3CCN(c4cnccc4C4CC4)C3=O)cc12	Homo sapiens	CHEMBL3705980	cell-based format
CHEMBL112908		IC50	=	2.7	nM	299.41	CC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1	Homo sapiens	CHEMBL661139	microsome format
CHEMBL3662058		IC50	=	2.9	nM	390.46	COc1cc(NS(=O)(=O)c2ccccc2)ccc1-c1cncc2ccccc12	Homo sapiens	CHEMBL3705521	cell-based format
CHEMBL311444		IC50	=	2.9	nM	361.49	C[C@]12CCC(=O)C=C1CCC1C2C(=O)C[C@]2(C)C(c3cccnc3)=CCC12	Homo sapiens	CHEMBL662850	single protein format
CHEMBL84230		IC50	=	3.0	nM	349.52	C[C@]12CCC3C(CC[C@H]4CC(=O)CC[C@]34C)C1CC=C2c1cccnc1	Homo sapiens	CHEMBL662850	single protein format