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
CHEMBL3699289		IC50	=	0.03	nM	425.42	[C-]#[N+]c1cnc2c(Nc3nc(C)n(C)n3)nc(Nc3ccc4c(c3)c(C#N)nn4C)nn12	Homo sapiens	CHEMBL3707628	single protein format
CHEMBL3699235		IC50	=	0.07	nM	435.88	N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCC(O)C2)c1	Homo sapiens	CHEMBL3707628	single protein format
CHEMBL3699234		IC50	=	0.09	nM	370.38	Cn1nc(C#N)c2cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)ccc21	Homo sapiens	CHEMBL3707628	single protein format
CHEMBL3699252		IC50	=	0.11	nM	553.05	CS(=O)(=O)C1CCN(C2CN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)C2)C1	Homo sapiens	CHEMBL3707628	single protein format
CHEMBL3699295		IC50	=	0.11	nM	380.8	N#Cc1cc(CO)c(Cl)c(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c1	Homo sapiens	CHEMBL3707628	single protein format
CHEMBL3699237		IC50	=	0.11	nM	450.89	N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(NN2CCOCC2)c1	Homo sapiens	CHEMBL3707628	single protein format
CHEMBL3699282		IC50	=	0.13	nM	510.95	[C-]#[N+]c1cnc2c(NCC)nc(Nc3cc(C#N)cc(N4CC[C@H](NC(=O)OC)[C@@H](O)C4)c3Cl)nn12	Homo sapiens	CHEMBL3707628	single protein format
CHEMBL3699244		IC50	=	0.15	nM	567.08	N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCC(NC3CCS(=O)(=O)C3)CC2)c1	Homo sapiens	CHEMBL3707628	single protein format
CHEMBL3699266		IC50	=	0.16	nM	475.94	CC(=O)N1CCC(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)CC1	Homo sapiens	CHEMBL3707628	single protein format
CHEMBL3699294		IC50	=	0.16	nM	376.81	C=Cc1cc(C#N)cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c1Cl	Homo sapiens	CHEMBL3707628	single protein format
CHEMBL3699238		IC50	=	0.2	nM	504.99	N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCN(C3CCOC3)CC2)c1	Homo sapiens	CHEMBL3707628	single protein format
CHEMBL3699278		IC50	=	0.21	nM	522.98	[C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCN(C5COC5)CC(F)C4)c3Cl)nn12	Homo sapiens	CHEMBL3707628	single protein format
CHEMBL3699292		IC50	=	0.21	nM	485.56	CCNc1nc(Nc2ccc3c(c2)c(C#N)nn3C2CCN(C[C@@H](C)O)CC2)nn2c(C#N)cnc12	Homo sapiens	CHEMBL3707628	single protein format
CHEMBL3699296		IC50	=	0.23	nM	478.95	CCNc1nc(Nc2cc(C#N)cc(N3CCN(C4COC4)CC3)c2Cl)nn2c(C#N)cnc12	Homo sapiens	CHEMBL3707628	single protein format
CHEMBL3699262		IC50	=	0.23	nM	445.92	CN1CC=C(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)CC1	Homo sapiens	CHEMBL3707628	single protein format
CHEMBL3699280		IC50	=	0.25	nM	531.02	CC(=O)N1CC(N2CCC(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)C1	Homo sapiens	CHEMBL3707628	single protein format
CHEMBL3699259		IC50	=	0.26	nM	564.99	N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CC[C@@H](NC(=O)OC3COC3)[C@H](O)C2)c1	Homo sapiens	CHEMBL3707628	single protein format
CHEMBL3699256		IC50	=	0.27	nM	522.96	COC(=O)N[C@@H]1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@H]1O	Homo sapiens	CHEMBL3707628	single protein format
CHEMBL3699291		IC50	=	0.27	nM	485.56	CCNc1nc(Nc2ccc3c(c2)c(C#N)nn3C2CCN(C[C@H](C)O)CC2)nn2c(C#N)cnc12	Homo sapiens	CHEMBL3707628	single protein format
CHEMBL3699267		IC50	=	0.27	nM	533.98	N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(C(=O)OC3COC3)CC2)c1	Homo sapiens	CHEMBL3707628	single protein format