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
CHEMBL5418358		IC50	=	-10.6	nM	397.43	CN1C(=O)COc2ccc(-c3nn(Cc4ccccc4)c(=O)c4ccccc34)cc21	Homo sapiens	CHEMBL5343389	single protein format
CHEMBL5417193		IC50	=	-10.6	nM	402.41	COc1ccc(OCC(=O)Nc2cccc(-c3nc4ccccc4c(=O)o3)c2)cc1	Homo sapiens	CHEMBL5343389	single protein format
CHEMBL5408917		IC50	=	-10.4	nM	457.92	O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1cccnc1)c1ccc(Cl)cc1	Homo sapiens	CHEMBL5343389	single protein format
CHEMBL5430630		IC50	=	-10.3	nM	374.4	NC(=O)CN1C(=O)C(O)(CC(=O)c2ccc3ccccc3c2)c2ccccc21	Homo sapiens	CHEMBL5343389	single protein format
CHEMBL2386094		IC50	=	0.013	nM	514.51	O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCOCC2)CC3)=C1c1coc2ccccc12	Homo sapiens	CHEMBL2390763	single protein format
CHEMBL5290966		IC50	=	0.06	nM	381.44	C[C@H]1COCCN1c1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1	Homo sapiens	CHEMBL5241008	single protein format
CHEMBL5409061		IC50	=	0.07	nM	414.35	N#Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3OCC(F)(F)F)n2)cc1	Homo sapiens	CHEMBL5343395	cell-based format
CHEMBL4084855		IC50	=	0.1	nM	392.46	COc1ccc(N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)cc1	Homo sapiens	CHEMBL4057839	single protein format
CHEMBL5268011		IC50	=	0.1	nM	340.38	CC(C)(O)c1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1	Homo sapiens	CHEMBL5241008	single protein format
CHEMBL3895998		IC50	=	0.1	nM	407.45	Nc1ncc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCC(N)CC1	Homo sapiens	CHEMBL3889160	organism-based format
CHEMBL564450		IC50	=	0.14	nM	484.56	COc1cc(C2=C(c3cn(CCN4CCN(C)CC4)c4ccccc34)C(=O)NC2=O)c2occc2c1	Homo sapiens	CHEMBL1034478	single protein format
CHEMBL5278104		IC50	=	0.15	nM	395.46	CC1(C)COCCN1c1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1	Homo sapiens	CHEMBL5241008	single protein format
CHEMBL5404581		IC50	=	0.15	nM	392.42	N#Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccccc3)n2)cc1	Homo sapiens	CHEMBL5343395	cell-based format
CHEMBL5284020		IC50	=	0.16	nM	449.89	O=C(Nc1cnccc1N1CCC(F)(F)CC1)c1ccnc(NC(=O)[C@H]2C[C@@H](Cl)C2)c1	Homo sapiens	CHEMBL5241008	single protein format
CHEMBL5418606		IC50	=	0.18	nM	415.43	COc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccccc3)n2)cc1F	Homo sapiens	CHEMBL5343395	cell-based format
CHEMBL5282887		IC50	=	0.19	nM	401.42	O=C(Nc1cnccc1N1CCC(F)(F)CC1)c1ccnc(NC(=O)C2CC2)c1	Homo sapiens	CHEMBL5241008	single protein format
CHEMBL5437994		IC50	=	0.2	nM	410.43	O=C(Nc1cnccc1N1CCC(F)(F)CC1)c1ccnc(Nc2ccccc2)n1	Homo sapiens	CHEMBL5343395	cell-based format
CHEMBL4063206		IC50	=	0.2	nM	392.46	COc1cccc(N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)c1	Homo sapiens	CHEMBL4057839	single protein format
CHEMBL3963605		IC50	=	0.2	nM	389.46	Nc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(N)CC1	Homo sapiens	CHEMBL3889160	organism-based format
CHEMBL5270781		IC50	=	0.2	nM	414.47	CC1CN(c2ccncc2NC(=O)c2ccnn3cc(-c4ccccc4)nc23)CCO1	Homo sapiens	CHEMBL5237495	single protein format