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
CHEMBL388978		IC50	=	0.07	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL1057208	single protein format
CHEMBL5093999		IC50	=	0.2	nM	408.44	O=C1NC2(CC2)COc2ncc(F)cc2[C@H]2CCCCN2c2ccn3ncc1c3n2	Homo sapiens	CHEMBL5035185	single protein format
CHEMBL3671311		IC50	=	0.205	nM	542.54	C[C@@H](Cc1c(F)c(F)cc(F)c1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN(C)C)C3=O	Homo sapiens	CHEMBL3707707	single protein format
CHEMBL4454732		IC50	=	0.23	nM	583.69	CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1N[C@H]1CC[C@H](O)CC1.O=C(O)/C=C/C(=O)O	Homo sapiens	CHEMBL4418513	assay format
CHEMBL3687195		IC50	=	0.23	nM	467.62	CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1N[C@H]1CC[C@H](O)CC1	Homo sapiens	CHEMBL3706337	single protein format
CHEMBL1980995		IC50	=	0.248	nM	466.54	CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL3707707	single protein format
CHEMBL4438727		IC50	=	0.29	nM	599.69	COc1cc(Nc2nc(NC3CCOCC3)c(C(C)C)nc2C(N)=O)ccc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O	Homo sapiens	CHEMBL4418513	assay format
CHEMBL3687223		IC50	=	0.29	nM	483.62	COc1cc(Nc2nc(NC3CCOCC3)c(C(C)C)nc2C(N)=O)ccc1N1CCN(C)CC1	Homo sapiens	CHEMBL3706337	single protein format
CHEMBL3671309		IC50	=	0.3	nM	568.58	C[C@@H](Cc1c(F)c(F)cc(F)c1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(C1CCN(C)CC1)C3=O	Homo sapiens	CHEMBL3707707	single protein format
CHEMBL3687210		IC50	=	0.37	nM	495.67	CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C(C)C)CC3)c(C)c2)nc1N[C@H]1CC[C@H](O)CC1	Homo sapiens	CHEMBL3706337	single protein format
CHEMBL3687191		IC50	=	0.4	nM	453.59	CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1N[C@H]1CC[C@H](O)CC1	Homo sapiens	CHEMBL3706337	single protein format
CHEMBL4441604		IC50	=	0.4	nM	569.66	CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1N[C@H]1CC[C@H](O)CC1.O=C(O)/C=C/C(=O)O	Homo sapiens	CHEMBL4418513	assay format
CHEMBL4591953		IC50	=	0.41	nM	569.66	CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O	Homo sapiens	CHEMBL4418513	assay format
CHEMBL3687224		IC50	=	0.41	nM	453.59	CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCOCC1	Homo sapiens	CHEMBL3706337	single protein format
CHEMBL4470529		IC50	=	0.43	nM	588.13	COc1cc(N2CCN(CCN(C)C)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1	Homo sapiens	CHEMBL4348478	assay format
CHEMBL3671310		IC50	=	0.436	nM	556.52	C[C@@H](Cc1c(F)c(F)cc(F)c1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(CCN(C)C)C3=O	Homo sapiens	CHEMBL3707707	single protein format
CHEMBL3687221		IC50	=	0.51	nM	536.73	CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc1NC1CCOCC1	Homo sapiens	CHEMBL3706337	single protein format
CHEMBL3286830		IC50	<	0.53	nM	406.42	C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21	Homo sapiens	CHEMBL5210141	cell-based format
CHEMBL3687222		IC50	=	0.58	nM	457.55	CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1NC1CCOCC1	Homo sapiens	CHEMBL3706337	single protein format
CHEMBL4461418		IC50	=	0.58	nM	573.63	CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O	Homo sapiens	CHEMBL4418513	assay format