3D structures mapped by conservation among orthologs

[ 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
CHEMBL225155		IC50	=	0.04	nM	379.48	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O	Homo sapiens	CHEMBL806183	cell-based format
CHEMBL473156		IC50	=	0.36	nM	436.45	C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCCc2ccccc2)cc1	Homo sapiens	CHEMBL980649	single protein format
CHEMBL432067		IC50	=	0.71	nM	357.43	CCCCCCCCc1ccc(CCC(N)COP(=O)(O)O)cc1	Homo sapiens	CHEMBL806183	cell-based format
CHEMBL119349		IC50	=	0.91	nM	355.46	O=P(O)(O)CCCNCCCCCCCCCCc1ccccc1	Homo sapiens	CHEMBL806180	cell-based format
CHEMBL333335		IC50	=	1.1	nM	371.46	CCCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1	Homo sapiens	CHEMBL806181	cell-based format
CHEMBL119873		IC50	=	1.2	nM	375.42	CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1F	Homo sapiens	CHEMBL806181	cell-based format
CHEMBL3655408		IC50	=	1.2	nM	490.59	CC(C)COc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1	Homo sapiens	CHEMBL3705332	single protein format
CHEMBL117031		IC50	=	2.0	nM	355.46	NC(CCCCCCCCCCc1ccccc1)CCP(=O)(O)O	Homo sapiens	CHEMBL806180	cell-based format
CHEMBL118860		IC50	=	2.7	nM	355.46	CCCCCCCCCc1ccc(CNCCCP(=O)(O)O)cc1	Homo sapiens	CHEMBL806180	cell-based format
CHEMBL117973		IC50	=	2.7	nM	349.5	CCCCCCCCCCCCCCCNCCCP(=O)(O)O	Homo sapiens	CHEMBL806180	cell-based format
CHEMBL184879		IC50	=	2.7	nM	381.5	CCCCCCCCCc1ccc(C2CCC(CCP(=O)(O)O)N2)cc1	Homo sapiens	CHEMBL833011	cell-based format
CHEMBL118265		IC50	=	2.8	nM	321.44	CCCCCCCCCCCCCNCCCP(=O)(O)O	Homo sapiens	CHEMBL806180	cell-based format
CHEMBL3655407		IC50	=	3.0	nM	490.59	CCCCOc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1	Homo sapiens	CHEMBL3705332	single protein format
CHEMBL3741414		IC50	=	3.0	nM	399.47	CCCCCCCCOc1ccc([C@@H]2CC[C@](N)(COP(=O)(O)O)C2)cc1	Homo sapiens	CHEMBL3744620	cell-based format
CHEMBL3655411		IC50	=	3.0	nM	502.61	CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCCC3)cc2n1Cc1ccccc1	Homo sapiens	CHEMBL3705332	single protein format
CHEMBL3659686		IC50	=	3.0	nM	503.59	CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCCC3)cc2n1Cc1ccccn1	Homo sapiens	CHEMBL3705332	single protein format
CHEMBL474688		IC50	=	3.6	nM	420.42	CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)c(F)c1	Homo sapiens	CHEMBL1029036	single protein format
CHEMBL334213		IC50	=	3.6	nM	335.47	CCCCCCCCCCCCCCNCCCP(=O)(O)O	Homo sapiens	CHEMBL806180	cell-based format
CHEMBL372066		IC50	=	3.86	nM	405.5	CCC(C)(C)c1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1	Homo sapiens	CHEMBL880431	cell-based format
CHEMBL3655417		IC50	=	4.0	nM	518.6	CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC(=O)C(C)(C)C)cc2n1Cc1ccccc1	Homo sapiens	CHEMBL3705332	single protein format