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

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
CHEMBL3975634		IC50	=	0.19	nM	452.51	CN[C@H]1CC2OC([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(O)=NC4	Homo sapiens	CHEMBL3707977	single protein format
CHEMBL3218297		IC50	<	1.0	nM	422.49	CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1	Homo sapiens	CHEMBL3224499	single protein format
CHEMBL523523		IC50	=	1.0	nM	357.37	CCn1c(-c2nonc2N)nc2c(C#CCO)ncc(OCCCN)c21	Homo sapiens	CHEMBL1028103	single protein format
CHEMBL388978		IC50	=	1.2	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL3807893	single protein format
CHEMBL5276100		IC50	=	3.0	nM	546.56	Cn1cnc(COc2ccc3c(c2)C(C)(O)O[C@]32CC[C@H](n3c(-c4nonc4N)nc4cc(F)ccc43)CC2)n1	Homo sapiens	CHEMBL5236732	single protein format
CHEMBL4062453		IC50	=	5.4	nM	498.56	CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5cccc(F)c5)c4)cnc3c2)cn1	Homo sapiens	CHEMBL4003702	single protein format
CHEMBL3964006		IC50	=	5.47	nM	470.58	COc1ccc([C@@H]2CN(C)C[C@H]2NC(=O)c2ccc3cnc(Nc4cc(C)nn4C)cc3c2)cc1	Homo sapiens	CHEMBL3888723	cell-based format
CHEMBL4112587		IC50	=	5.96	nM	438.5	CC[C@@H](NC(=O)c1ccc2cnc(NC3CCOCC3)cc2n1)c1ccc(OC)c(F)c1	Homo sapiens	CHEMBL3888723	cell-based format
CHEMBL493875		IC50	=	6.0	nM	371.4	CCn1c(-c2nonc2N)nc2c(C#CCCO)ncc(OCCCN)c21	Homo sapiens	CHEMBL1028103	single protein format
CHEMBL3604794		IC50	=	6.0	nM	368.38	Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F	Homo sapiens	CHEMBL4623001	single protein format
CHEMBL3604793		IC50	=	6.0	nM	381.43	CN1CCN(c2ccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)cc2)CC1	Homo sapiens	CHEMBL4841338	assay format
CHEMBL4115564		IC50	=	8.5	nM	441.93	CC[C@@H](NC(=O)c1ccc2cnc(NC3CCOCC3)cc2c1)c1ccc(Cl)c(F)c1	Homo sapiens	CHEMBL3888723	cell-based format
CHEMBL4580220		IC50	=	9.0	nM	468.54	CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12	Homo sapiens	CHEMBL4884471	single protein format
CHEMBL4108790		IC50	=	9.84	nM	440.87	Cn1nccc1Nc1cc2nc(C(=O)N[C@H](CO)c3ccc(Cl)c(F)c3)ccc2cn1	Homo sapiens	CHEMBL3888723	cell-based format
CHEMBL3976074		IC50	=	9.97	nM	489.94	Cn1cc([C@@H](NC(=O)c2ccc3cnc(Nc4ccnn4C)cc3c2)c2ccc(Cl)c(F)c2)cn1	Homo sapiens	CHEMBL3888723	cell-based format
CHEMBL493251		IC50	=	13.0	nM	368.4	CCn1c(-c2nonc2N)nc2c(-c3ccc[nH]3)ncc(OCCCN)c21	Homo sapiens	CHEMBL1028103	single protein format
CHEMBL4113272		IC50	=	14.8	nM	443.91	O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)c1ccc2cnc(NC3CCOCC3)cc2c1	Homo sapiens	CHEMBL3888723	cell-based format
CHEMBL4108819		IC50	=	15.7	nM	451.93	CC[C@@H](NC(=O)c1ccc2cnc(Nc3cc(C)nn3C)cc2c1)c1ccc(Cl)c(F)c1	Homo sapiens	CHEMBL3888723	cell-based format
CHEMBL4112022		IC50	=	16.3	nM	444.89	O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)c1ccc2cnc(NC3CCOCC3)cc2n1	Homo sapiens	CHEMBL3888723	cell-based format
CHEMBL3920757		IC50	=	18.7	nM	490.54	COc1ccc([C@H](NC(=O)c2ccc3cnc(NC4CCOCC4)cc3n2)c2cnn(C)c2)cc1F	Homo sapiens	CHEMBL3888723	cell-based format