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
CHEMBL3980387		IC50	=	0.00612	nM	579.39	NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cc(F)cc(I)c1	Homo sapiens	CHEMBL3887900	single protein format
CHEMBL3895057		IC50	=	0.00671	nM	532.39	NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cc(F)cc(Br)c1	Homo sapiens	CHEMBL3887900	single protein format
CHEMBL4114093		IC50	=	0.00827	nM	500.57	CSc1cc(F)cc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1	Homo sapiens	CHEMBL3887900	single protein format
CHEMBL4108056		IC50	=	0.00837	nM	593.42	NC[C@@H](NC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)CC3)cnc2N)cc1F)c1cc(F)cc(I)c1	Homo sapiens	CHEMBL3887900	single protein format
CHEMBL4110872		IC50	=	0.00875	nM	495.51	Cc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(CF)c4)c(F)c3)c2)cnn1C	Homo sapiens	CHEMBL3887900	single protein format
CHEMBL4115419		IC50	=	0.009	nM	593.37	Nc1ncc([C@@H]2CCC(=O)NC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1	Homo sapiens	CHEMBL3887900	single protein format
CHEMBL4111422		IC50	=	0.0097	nM	528.43	CNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cccc(Br)c1	Homo sapiens	CHEMBL3887900	single protein format
CHEMBL4111944		IC50	=	0.00977	nM	594.4	Nc1ncc([C@H]2CC[C@H](O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1	Homo sapiens	CHEMBL3887900	single protein format
CHEMBL4108345		IC50	=	0.01	nM	482.58	CSc1cccc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1	Homo sapiens	CHEMBL3887900	single protein format
CHEMBL3608588		IC50	=	0.01	nM	481.98	O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)cn2CCCN1[C@H](CO)c1cccc(Cl)c1	Homo sapiens	CHEMBL3611591	single protein format
CHEMBL4114147		IC50	=	0.01	nM	486.49	Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(CF)c2)c(F)c1	Homo sapiens	CHEMBL3887900	single protein format
CHEMBL4109252		IC50	=	0.0103	nM	564.41	NC[C@@H](NC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)[C@@H](F)C3)cnc2N)cc1F)c1cc(F)cc(Br)c1	Homo sapiens	CHEMBL3887900	single protein format
CHEMBL3957670		IC50	=	0.0104	nM	531.49	Cc1nn(C(F)F)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cc(F)cc(CF)c3)c(F)c2)c1	Homo sapiens	CHEMBL3887900	single protein format
CHEMBL4109456		IC50	=	0.011	nM	575.43	NC[C@@H](NC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)CC3)cnc2N)cc1F)c1cccc(I)c1	Homo sapiens	CHEMBL3887900	single protein format
CHEMBL3923033		IC50	=	0.0119	nM	487.94	NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cc(F)cc(Cl)c1	Homo sapiens	CHEMBL3887900	single protein format
CHEMBL4110508		IC50	=	0.0121	nM	495.51	Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cc(F)cc(CF)c3)c(F)c2)c1	Homo sapiens	CHEMBL3887900	single protein format
CHEMBL4108076		IC50	=	0.0127	nM	533.37	Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1	Homo sapiens	CHEMBL3887900	single protein format
CHEMBL4107980		IC50	=	0.0139	nM	564.41	NC[C@@H](NC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)[C@H](F)C3)cnc2N)cc1F)c1cc(F)cc(Br)c1	Homo sapiens	CHEMBL3887900	single protein format
CHEMBL4109206		IC50	=	0.014	nM	531.49	Cc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(CF)c4)c(F)c3)c2)cnn1C(F)F	Homo sapiens	CHEMBL3887900	single protein format
CHEMBL4115307		IC50	=	0.0143	nM	501.97	CNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cc(F)cc(Cl)c1	Homo sapiens	CHEMBL3887900	single protein format