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
CHEMBL4107027		IC50	=	0.2	nM	410.49	Cc1n[nH]cc1-c1cc(OCCN(C)C)c(C(=O)N[C@H](C)c2ccccc2)cc1F	Homo sapiens	CHEMBL3889185	single protein format
CHEMBL3902471		IC50	=	0.26	nM	488.57	COc1cc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)CNCC4)c2)ccc1-c1cn[nH]c1	Homo sapiens	CHEMBL3889185	single protein format
CHEMBL3961538		IC50	=	0.39	nM	502.6	COc1cc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)ccc1-c1cn[nH]c1	Homo sapiens	CHEMBL3889185	single protein format
CHEMBL3949136		IC50	=	0.43	nM	447.54	COc1cc(C(=O)NCc2cccc(C(=O)NC3CCN(C)CC3)c2)ccc1-c1cn[nH]c1	Homo sapiens	CHEMBL3889185	single protein format
CHEMBL4763198		IC50	=	0.49	nM	374.44	COc1cccc([C@@H](C)NC(=O)c2ccc3c(c2)C(C)Oc2cnccc2-3)c1	Homo sapiens	CHEMBL4669835	single protein format
CHEMBL3218297		IC50	=	0.53	nM	422.49	CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1	Homo sapiens	CHEMBL3226383	single protein format
CHEMBL1971943		IC50	=	0.6	nM	402.79	Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12	Homo sapiens	CHEMBL4881480	single protein format
CHEMBL3578252		IC50	=	0.67	nM	388.47	CCC1Oc2cnccc2-c2ccc(C(=O)N[C@H](C)c3cccc(OC)c3)cc21	Homo sapiens	CHEMBL4669835	single protein format
CHEMBL4114628		IC50	=	0.77	nM	336.4	COc1cc(C(=O)N[C@H](CN)c2ccccc2)ccc1-c1cn[nH]c1	Homo sapiens	CHEMBL3889185	single protein format
CHEMBL4791701		IC50	=	0.8	nM	349.43	CCc1cc(C(=O)N[C@H](C)c2cccc(OC)c2)ccc1-c1cn[nH]c1	Homo sapiens	CHEMBL4669818	single protein format
CHEMBL3986802		IC50	=	0.85	nM	323.35	COc1cc(C(=O)NCc2cccc(O)c2)ccc1-c1cn[nH]c1	Homo sapiens	CHEMBL3889185	single protein format
CHEMBL1922136		IC50	<	1.0	nM	361.41	COc1cccc(CNC(=O)c2cn(C)c3nc(-c4cn[nH]c4)ccc23)c1	Homo sapiens	CHEMBL1924422	single protein format
CHEMBL218870		IC50	<=	1.0	nM	498.55	CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(CN(C)C)cc4)c3)cc21	Homo sapiens	CHEMBL912268	cell-based format
CHEMBL376321		IC50	<=	1.0	nM	540.58	CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(CN5CCOCC5)cc4)c3)cc21	Homo sapiens	CHEMBL912268	cell-based format
CHEMBL429700		IC50	<=	1.0	nM	528.57	CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN(C)C)cc4)c3)cc21	Homo sapiens	CHEMBL912268	cell-based format
CHEMBL1922045		IC50	<	1.0	nM	346.39	COc1cccc(CNC(=O)c2c[nH]c3cc(-c4cn[nH]c4)ccc23)c1	Homo sapiens	CHEMBL1924422	single protein format
CHEMBL1922047		IC50	<	1.0	nM	360.42	COc1cccc(CNC(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1	Homo sapiens	CHEMBL1924422	single protein format
CHEMBL2333898		IC50	=	1.0	nM	391.86	O=c1[nH]c([C@@H]2CNC[C@H]2c2ccc(Cl)cc2)nc2ccc(-c3cn[nH]c3)cc12	Homo sapiens	CHEMBL2346264	single protein format
CHEMBL220080		IC50	<=	1.0	nM	470.49	CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(CN)cc4)c3)cc21	Homo sapiens	CHEMBL912268	cell-based format
CHEMBL216574		IC50	<=	1.0	nM	526.56	CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(N5CCOCC5)cc4)c3)cc21	Homo sapiens	CHEMBL912268	cell-based format