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
CHEMBL3904768		IC50	=	0.09	nM	504.47	Cn1nccc1-c1ccn2c(C(=O)Nc3cc(C(=O)NCc4ccc(F)c(F)c4)ccc3F)cnc2c1	Homo sapiens	CHEMBL3855037	single protein format
CHEMBL3983564		IC50	<	0.1	nM	552.61	CN1CCN(c2ccccc2CNC(=O)c2ccc(F)c(NC(=O)c3cnc4cc(-c5cc[nH]n5)ccn34)c2)CC1	Homo sapiens	CHEMBL3855037	single protein format
CHEMBL3979322		IC50	=	0.18	nM	566.64	CN1CCN(c2ccccc2CNC(=O)c2ccc(F)c(NC(=O)c3cnc4cc(-c5ccnn5C)ccn34)c2)CC1	Homo sapiens	CHEMBL3855037	single protein format
CHEMBL3940697		IC50	=	0.19	nM	503.58	Cn1cc(-c2ccn3c(C(=O)Nc4cc(C(=O)NCCN5CCCC5(C)C)ccc4F)cnc3c2)cn1	Homo sapiens	CHEMBL3855037	single protein format
CHEMBL3915941		IC50	=	0.2	nM	500.61	Cc1ncc(C(=O)NCCN2CCCC2(C)C)cc1NC(=O)c1cnn2cc(-c3cnn(C)c3)ccc12	Homo sapiens	CHEMBL3855037	single protein format
CHEMBL1668411		IC50	=	0.24	nM	362.38	COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O	Homo sapiens	CHEMBL1670765	single protein format
CHEMBL3913766		IC50	=	0.32	nM	566.64	CN1CCN(c2ccccc2CNC(=O)c2ccc(F)c(NC(=O)c3cnc4cc(-c5cnn(C)c5)ccn34)c2)CC1	Homo sapiens	CHEMBL3855037	single protein format
CHEMBL3975580		IC50	=	0.53	nM	490.54	Cn1nccc1-c1ccn2c(C(=O)Nc3cc(C(=O)NCC4CCC(C)(C)O4)ccc3F)cnc2c1	Homo sapiens	CHEMBL3855037	single protein format
CHEMBL388978		IC50	=	0.6	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL3820664	single protein format
CHEMBL3642837		IC50	=	0.73	nM	540.93	Cc1ccc(C(=O)Nc2ccc(NC(=O)CCl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1	Homo sapiens	CHEMBL3705146	single protein format
CHEMBL3950278		IC50	=	0.75	nM	563.64	CN1CCN(c2ccccc2CNC(=O)c2ccc(F)c(NC(=O)c3cnc4cc(-c5cccnc5)ccn34)c2)CC1	Homo sapiens	CHEMBL3855037	single protein format
CHEMBL3985689		IC50	=	0.96	nM	563.67	Cc1ncc(C(=O)NCc2ccccc2N2CCN(C)CC2)cc1NC(=O)c1cnn2cc(-c3ccnn3C)ccc12	Homo sapiens	CHEMBL3855037	single protein format
CHEMBL1173411		IC50	=	0.98	nM	432.44	COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C(=O)O)c2C)cc1	Homo sapiens	CHEMBL1176415	single protein format
CHEMBL4216473		IC50	=	1.0	nM	479.52	COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)ncnc2c1	Homo sapiens	CHEMBL5238318	single protein format
CHEMBL2071201		IC50	=	1.0	nM	404.27	Cn1cc(Nc2ncc(Br)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1	Homo sapiens	CHEMBL2073512	single protein format
CHEMBL3322566		IC50	<	1.0	nM	584.68	COc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)cc1	Homo sapiens	CHEMBL3362105	single protein format
CHEMBL3322565		IC50	<	1.0	nM	488.5	COc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)cc1	Homo sapiens	CHEMBL3362105	single protein format
CHEMBL5176837		IC50	=	1.1	nM	389.46	COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cnn(C)c1	Homo sapiens	CHEMBL5150853	single protein format
CHEMBL2347053		IC50	=	1.2	nM	332.32	O=C1Nc2ccccc2/C1=C/c1c[nH]nc1-c1ccccc1[N+](=O)[O-]	Homo sapiens	CHEMBL2350671	single protein format
CHEMBL3947262		IC50	=	1.2	nM	566.64	CN1CCN(c2ccccc2CNC(=O)c2ccc(F)c(NC(=O)c3cnn4cc(-c5ccnn5C)ccc34)c2)CC1	Homo sapiens	CHEMBL3855037	single protein format