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

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	=	0.159	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4328598	single protein format
CHEMBL4116008		IC50	=	4.0	nM	445.55	CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1	Homo sapiens	CHEMBL5347030	single protein format
CHEMBL4543618		IC50	=	7.0	nM	568.6	CC(C)Oc1cncnc1-c1ccc2nc(Nc3cc([C@@H](C)N4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1	Homo sapiens	CHEMBL4380525	cell-based format
CHEMBL4847762		IC50	=	9.5	nM	404.42	CC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21	Homo sapiens	CHEMBL4841342	single protein format
CHEMBL4847469		IC50	=	12.0	nM	418.44	CC(C)C1OC(=O)N(C2CCCCC2)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21	Homo sapiens	CHEMBL4841342	single protein format
CHEMBL4846725		IC50	=	12.0	nM	432.47	CCC(CC)C1OC(=O)N(C2CCCC2)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21	Homo sapiens	CHEMBL4841342	single protein format
CHEMBL573107		IC50	=	15.0	nM	391.42	CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C	Homo sapiens	CHEMBL4623002	single protein format
CHEMBL4870231		IC50	=	15.0	nM	432.47	CC1CCCC(N2C(=O)OC(C(C)C)c3cnc(Nc4cc(F)c(O)c(F)c4)nc32)C1	Homo sapiens	CHEMBL4841342	single protein format
CHEMBL4870807		IC50	=	15.5	nM	406.43	CC(C)CCN1C(=O)OC(C(C)C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc21	Homo sapiens	CHEMBL4841342	single protein format
CHEMBL4846978		IC50	=	18.0	nM	386.43	CC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3ccc(O)c(F)c3)ncc21	Homo sapiens	CHEMBL4841342	single protein format
CHEMBL2064666		IC50	=	19.0	nM	539.08	COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2	Homo sapiens	CHEMBL2067599	single protein format
CHEMBL4845942		IC50	=	25.0	nM	390.39	CC(C)C1OC(=O)N(C2CCC2)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21	Homo sapiens	CHEMBL4841342	single protein format
CHEMBL4872665		IC50	=	28.5	nM	432.47	CC1CCC(N2C(=O)OC(C(C)C)c3cnc(Nc4cc(F)c(O)c(F)c4)nc32)CC1	Homo sapiens	CHEMBL4841342	single protein format
CHEMBL4852908		IC50	=	33.0	nM	402.88	CC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3ccc(O)c(Cl)c3)ncc21	Homo sapiens	CHEMBL4841342	single protein format
CHEMBL4580220		IC50	=	36.0	nM	468.54	CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12	Homo sapiens	CHEMBL5476341	single protein format
CHEMBL5086263		IC50	=	37.0	nM	486.43	CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O	Homo sapiens	CHEMBL5046170	single protein format
CHEMBL4850890		IC50	=	54.9	nM	406.39	CC(C)C1OC(=O)N(C2CCOC2)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21	Homo sapiens	CHEMBL4841342	single protein format
CHEMBL4856762		IC50	=	84.0	nM	370.45	CC(C)CCN1C(=O)OC(C(C)C)c2cnc(Nc3ccc(O)cc3)nc21	Homo sapiens	CHEMBL4841342	single protein format
CHEMBL4869608		IC50	=	117.0	nM	543.63	C=CC(=O)Nc1cccc(N2C(=O)OC(C)(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1	Homo sapiens	CHEMBL4841342	single protein format
CHEMBL4538751		IC50	=	170.0	nM	524.55	Cc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1	Homo sapiens	CHEMBL4380525	cell-based format