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
CHEMBL3685304		IC50	=	0.01	nM	445.45	C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(F)c(O)c2)c1	Homo sapiens	CHEMBL3706327	single protein format
CHEMBL4462759		IC50	=	0.012	nM	395.81	COc1ccc(Oc2nc(Nc3ccc(-c4nnn[nH]4)cc3)ncc2Cl)cc1	Homo sapiens	CHEMBL4365307	single protein format
CHEMBL4476212		IC50	=	0.012	nM	383.77	Fc1ccc(Oc2nc(Nc3ccc(-c4nnn[nH]4)cc3)ncc2Cl)cc1	Homo sapiens	CHEMBL4365307	single protein format
CHEMBL4443279		IC50	=	0.012	nM	383.77	Fc1ccccc1Oc1nc(Nc2ccc(-c3nnn[nH]3)cc2)ncc1Cl	Homo sapiens	CHEMBL4365307	single protein format
CHEMBL3675439		IC50	=	0.03	nM	443.51	CC(C)c1cc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)[nH]n1	Homo sapiens	CHEMBL3706327	single protein format
CHEMBL3675462		IC50	=	0.03	nM	457.54	C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(C(C)(C)C)n[nH]2)c1	Homo sapiens	CHEMBL3706327	single protein format
CHEMBL3680540		IC50	=	0.04	nM	411.41	C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)C2CC2(F)F)c1	Homo sapiens	CHEMBL3706327	single protein format
CHEMBL3675508		IC50	=	0.05	nM	534.41	COCCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(Br)cc2)c1	Homo sapiens	CHEMBL3706327	single protein format
CHEMBL3680479		IC50	=	0.05	nM	539.51	COCCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1	Homo sapiens	CHEMBL3706327	single protein format
CHEMBL3680420		IC50	=	0.06	nM	443.51	CC(C)c1cc(C(=O)Nc2cccc(C(C)Nc3ncnc4c(C(N)=O)cccc34)c2)[nH]n1	Homo sapiens	CHEMBL3706327	single protein format
CHEMBL3639841		IC50	=	0.06	nM	477.43	NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc5c(c4)OC(F)(F)O5)c3)ncnc12	Homo sapiens	CHEMBL3706327	single protein format
CHEMBL3685244		IC50	=	0.06	nM	501.54	COCCOc1cc(C(N)=O)c2ncnc(NCc3cccc(NC(=O)c4ccc(OC)cc4)c3)c2c1	Homo sapiens	CHEMBL3706327	single protein format
CHEMBL3600873		IC50	=	0.064	nM	461.95	O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1	Homo sapiens	CHEMBL3813578	single protein format
CHEMBL3675437		IC50	=	0.07	nM	442.48	COc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cn1	Homo sapiens	CHEMBL3706327	single protein format
CHEMBL3951333		IC50	=	0.07	nM	498.41	Cl.O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1	Homo sapiens	CHEMBL3882306	cell-based format
CHEMBL3675509		IC50	=	0.07	nM	480.45	C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(C(F)(F)F)nc2)c1	Homo sapiens	CHEMBL3706327	single protein format
CHEMBL3915221		IC50	=	0.07	nM	514.86	Cl.O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2Cl)CC1	Homo sapiens	CHEMBL3882306	cell-based format
CHEMBL3675465		IC50	=	0.08	nM	457.54	CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(C(C)(C)C)n[nH]2)c1	Homo sapiens	CHEMBL3706327	single protein format
CHEMBL3685272		IC50	=	0.08	nM	499.88	NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ncnc12	Homo sapiens	CHEMBL3706327	single protein format
CHEMBL3685256		IC50	=	0.08	nM	484.56	NC(=O)c1cccc2c(NCc3cccc(NC(=O)C4=CCC(N5CCOCC5)C=C4)c3)ncnc12	Homo sapiens	CHEMBL3706327	single protein format