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
CHEMBL3699142		IC50	=	4.0	nM	464.57	CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C)cc1)c1ccccc1	Homo sapiens	CHEMBL5105828	single protein format
CHEMBL2012519		IC50	=	15.0	nM	364.39	COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O	Homo sapiens	CHEMBL1656376	single protein format
CHEMBL105442		IC50	=	17.0	nM	478.66	O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl	Homo sapiens	CHEMBL5131723	single protein format
CHEMBL2146883		IC50	=	23.0	nM	531.32	O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1	Homo sapiens	CHEMBL5213149	single protein format
CHEMBL388978		IC50	=	37.4	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4328488	single protein format
CHEMBL34704		IC50	=	60.0	nM	380.5	N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(\N)Sc1ccccc1N	Homo sapiens	CHEMBL714048	single protein format
CHEMBL1614701		IC50	<	60.0	nM	457.69	Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21	Homo sapiens	CHEMBL5332029	single protein format
CHEMBL3753341		IC50	=	82.0	nM	284.32	CC(C)n1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21	Homo sapiens	CHEMBL3757134	single protein format
CHEMBL507361		IC50	=	110.0	nM	482.2	O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F	Homo sapiens	CHEMBL4324547	assay format
CHEMBL4099337		IC50	=	186.7	nM	366.41	COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O	Homo sapiens	CHEMBL3998825	single protein format
CHEMBL261237		IC50	=	220.0	nM	335.35	N#C/C(=C(/N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F	Homo sapiens	CHEMBL936811	single protein format
CHEMBL2006765		IC50	=	391.0	nM	392.39	CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1	Homo sapiens	CHEMBL4007727	single protein format
CHEMBL583679		Ki	=	670.0	nM	476.58	C[C@H](c1ccccc1)N(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)NC(=O)N1C)C(=O)C(C)(C)C	Homo sapiens	CHEMBL1050774	cell-based format
CHEMBL571823		Ki	=	710.0	nM	462.55	CN1C(=O)NC(=O)[C@@]12Cc1ccc(NC(=O)CN(Cc3ccccc3)C(=O)C(C)(C)C)cc1C2	Homo sapiens	CHEMBL1050774	cell-based format