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	=	5.3	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4328545	single protein format
CHEMBL4097816		IC50	=	15.0	nM	411.9	C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1	Homo sapiens	CHEMBL4033415	assay format
CHEMBL3128043		IC50	=	18.1	nM	490.64	Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1	Homo sapiens	CHEMBL3611424	single protein format
CHEMBL494089		IC50	=	52.0	nM	425.49	CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21	Homo sapiens	CHEMBL1028115	single protein format
CHEMBL2334586		IC50	=	96.0	nM	332.41	CC(C)(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3	Homo sapiens	CHEMBL5111453	assay format
CHEMBL3128042		IC50	=	126.0	nM	406.49	COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1	Homo sapiens	CHEMBL3129188	single protein format
CHEMBL2177736		IC50	=	166.0	nM	393.45	NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1	Homo sapiens	CHEMBL3707583	single protein format
CHEMBL535		Ki	=	500.0	nM	398.48	CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C	Homo sapiens	CHEMBL4035578	single protein format