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
CHEMBL1091988		IC50	=	36.0	nM	494.73	O=c1[nH]c(=O)n([C@H]2C[C@H](n3cc(-c4ccc(Cl)cc4)nn3)[C@@H](CO)O2)cc1/C=C/Br	Homo sapiens	CHEMBL1111768	single protein format
CHEMBL1090868		IC50	=	42.0	nM	438.27	Cc1cn([C@H]2C[C@H](n3cc(-c4ccc(Cl)c(Cl)c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O	Homo sapiens	CHEMBL1111768	single protein format
CHEMBL1089867		IC50	=	46.0	nM	403.83	Cc1cn([C@H]2C[C@H](n3cc(-c4ccc(Cl)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O	Homo sapiens	CHEMBL1111768	single protein format
CHEMBL1090134		IC50	=	150.0	nM	375.43	Cc1cn([C@H]2C[C@H](n3cc(CC4CCCC4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O	Homo sapiens	CHEMBL1111768	single protein format
CHEMBL1091873		IC50	=	150.0	nM	478.88	Cc1cn([C@H]2C[C@H](NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H](CO)O2)c(=O)[nH]c1=O	Homo sapiens	CHEMBL1111768	single protein format
CHEMBL1089805		IC50	=	230.0	nM	349.39	CCCCc1cn([C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)nn1	Homo sapiens	CHEMBL1111768	single protein format
CHEMBL1091931		IC50	=	250.0	nM	460.29	O=c1[nH]c(=O)n([C@H]2C[C@H](n3cc(-c4ccccc4)nn3)[C@@H](CO)O2)cc1/C=C/Br	Homo sapiens	CHEMBL1111768	single protein format
CHEMBL1090133		IC50	=	300.0	nM	383.41	Cc1cn([C@H]2C[C@H](n3cc(Cc4ccccc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O	Homo sapiens	CHEMBL1111768	single protein format
CHEMBL1090132		IC50	=	320.0	nM	369.38	Cc1cn([C@H]2C[C@H](n3cc(-c4ccccc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O	Homo sapiens	CHEMBL1111768	single protein format
CHEMBL219299		IC50	=	390.0	nM	525.65	CNC(=O)c1ccc(C(OCCCCCCn2cc(C)c(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1	Homo sapiens	CHEMBL908767	single protein format
CHEMBL1091872		IC50	=	400.0	nM	553.7	CNC(=O)c1ccc(C(OCCCCCCCCn2cc(C)c(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1	Homo sapiens	CHEMBL1111766	single protein format
CHEMBL220459		IC50	=	470.0	nM	469.59	Cc1cn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2ccncc2)c(=O)[nH]c1=O	Homo sapiens	CHEMBL908767	single protein format
CHEMBL216998		IC50	=	500.0	nM	468.6	Cc1cn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O	Homo sapiens	CHEMBL908767	single protein format
CHEMBL1091988		Ki	=	12.0	nM	494.73	O=c1[nH]c(=O)n([C@H]2C[C@H](n3cc(-c4ccc(Cl)cc4)nn3)[C@@H](CO)O2)cc1/C=C/Br	Homo sapiens	CHEMBL1111772	single protein format
CHEMBL1089836		Ki	=	150.0	nM	339.39	CCCCCC(=O)N[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	Homo sapiens	CHEMBL1111766	single protein format
CHEMBL220459		Ki	=	290.0	nM	469.59	Cc1cn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2ccncc2)c(=O)[nH]c1=O	Homo sapiens	CHEMBL908769	single protein format
CHEMBL101135		Ki	=	500.0	nM	438.53	Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O	Homo sapiens	CHEMBL908769	single protein format