3D structures mapped by conservation among orthologs

[ Domain: "Protein kinase" // Pkinase_Tyr ]

 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
CHEMBL4859451		IC50	=	0.005	nM	434.5	COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3OC)n1)CN(C)CC2	Homo sapiens	CHEMBL4818576	single protein format
CHEMBL5171022		IC50	<	0.01	nM	370.42	Cc1ccncc1-c1cc2cc(NC(=O)C=C3CC(C#N)C3)ncc2c(N)n1	Homo sapiens	CHEMBL5140639	single protein format
CHEMBL4870155		IC50	=	0.027	nM	468.51	COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C(C)(F)F)n1)CN(C)CC2	Homo sapiens	CHEMBL4818576	single protein format
CHEMBL5424247		IC50	=	0.03	nM	448.53	CCOc1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)C3)ncc1C(N)=O	Homo sapiens	CHEMBL5363601	single protein format
CHEMBL5425184		IC50	=	0.03	nM	446.51	COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3cccc4c3OCC4)n1)CN(C)CC2	Homo sapiens	CHEMBL5363601	single protein format
CHEMBL4848845		IC50	=	0.037	nM	462.55	COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3[C@H](C)OC)n1)CN(C)CC2	Homo sapiens	CHEMBL4818576	single protein format
CHEMBL4864568		IC50	=	0.037	nM	448.53	COCc1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)C3)ncc1C(N)=O	Homo sapiens	CHEMBL4818576	single protein format
CHEMBL5433529		IC50	=	0.04	nM	462.55	COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3[C@@H](C)OC)n1)CN(C)CC2	Homo sapiens	CHEMBL5363601	single protein format
CHEMBL4758698		IC50	=	0.05	nM	416.46	Cc1c(-c2cc(F)c3c(c2)/C(=C/c2ccc(C4CC4)[nH]2)C(=O)N3)cnc2c1NCCO2	Homo sapiens	CHEMBL4739607	cell-based format
CHEMBL4750047		IC50	=	0.05	nM	408.46	Cc1c(-c2ccc3c(c2)/C(=C/c2cc4ccccc4[nH]2)C(=O)N3)cnc2c1NCCO2	Homo sapiens	CHEMBL4739607	cell-based format
CHEMBL4799073		IC50	=	0.05	nM	427.44	Cc1c(-c2cc3c(cc2F)NC(=O)/C3=C\c2cc3ncccc3[nH]2)cnc2c1NCCO2	Homo sapiens	CHEMBL4739607	cell-based format
CHEMBL5205694		IC50	=	0.05	nM	468.6	C[C@H]1CC(=O)c2ccc(Nc3cc4c([C@](C)(N)C5CC5)cnc(OC5CC5)c4cn3)cc2C12CC2	Homo sapiens	CHEMBL5140636	single protein format
CHEMBL5207975		IC50	=	0.05	nM	546.65	CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(F)c(-c4cnc5c(c4C)NCCO5)cc32)c1C	Homo sapiens	CHEMBL5140647	single protein format
CHEMBL4786511		IC50	=	0.05	nM	372.43	Cc1ccc(/C=C2\C(=O)Nc3ccc(-c4cnc5c(c4C)NCCO5)cc32)[nH]1	Homo sapiens	CHEMBL4739607	cell-based format
CHEMBL4866139		IC50	=	0.052	nM	483.55	COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3S(N)(=O)=O)n1)CN(C)CC2	Homo sapiens	CHEMBL4818576	single protein format
CHEMBL4776545		IC50	=	0.06	nM	409.45	Cc1c(-c2ccc3c(c2)/C(=C/c2cc4cnccc4[nH]2)C(=O)N3)cnc2c1NCCO2	Homo sapiens	CHEMBL4739607	cell-based format
CHEMBL4865305		IC50	=	0.061	nM	434.5	COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3CO)n1)CN(C)CC2	Homo sapiens	CHEMBL4818576	single protein format
CHEMBL5433748		IC50	=	0.067	nM	393.42	Cc1c(-c2cc3cc(NC(=O)C4CC4)ncc3c(N)c2F)cnc2c1NCCO2	Homo sapiens	CHEMBL5321462	single protein format
CHEMBL4855158		IC50	=	0.067	nM	462.55	COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C(C)OC)n1)CN(C)CC2	Homo sapiens	CHEMBL4818576	single protein format
CHEMBL4747653		IC50	=	0.07	nM	383.41	Cc1c(-c2ccc3c(c2)/C(=C/c2cc(C#N)c[nH]2)C(=O)N3)cnc2c1NCCO2	Homo sapiens	CHEMBL4739607	cell-based format