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
CHEMBL4879010		IC50	=	0.15	nM	435.49	N#Cc1ccc(Nc2ncnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nc23)cc1	Homo sapiens	CHEMBL4828251	single protein format
CHEMBL4073743		IC50	=	0.51	nM	428.88	O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1cc(NC(=O)C3CC3)ncn1)c2=O	Homo sapiens	CHEMBL4048639	cell-based format
CHEMBL4076439		IC50	=	0.65	nM	360.81	Nc1cc(Nc2cc(Cl)c3n(c2=O)C2(CCCCC2)NC3=O)ncn1	Homo sapiens	CHEMBL4048639	cell-based format
CHEMBL4094975		IC50	=	0.88	nM	346.78	Nc1cc(Nc2cc(Cl)c3n(c2=O)C2(CCCC2)NC3=O)ncn1	Homo sapiens	CHEMBL4048639	cell-based format
CHEMBL5174006		IC50	=	1.0	nM	331.33	COc1cc2[nH]c(=O)sc2cc1Nc1ncnc2[nH]cc(F)c12	Homo sapiens	CHEMBL5097634	single protein format
CHEMBL4859971		IC50	=	1.0	nM	458.5	COc1cc(Nc2ncnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nc23)ccc1F	Homo sapiens	CHEMBL4828251	single protein format
CHEMBL3355000		IC50	=	1.0	nM	467.53	COc1cc2[nH]ncc2cc1Nc1ncnc2[nH]c3c(c12)CC(C(=O)NCc1ccccc1)CC3	Homo sapiens	CHEMBL3377245	single protein format
CHEMBL3355002		IC50	=	1.0	nM	525.64	CC(C)Oc1cc2[nH]ncc2cc1Nc1ncnc2[nH]c3c(c12)CC(C(=O)NCCCS(C)(=O)=O)CC3	Homo sapiens	CHEMBL3377245	single protein format
CHEMBL4869634		IC50	=	1.0	nM	486.55	CC(C)Oc1cc(F)ccc1Nc1ncnc2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)nc12	Homo sapiens	CHEMBL4828251	single protein format
CHEMBL5201681		IC50	=	1.0	nM	433.49	COc1cc2[nH]ncc2cc1Nc1ccnc2[nH]c(S(=O)(=O)c3ccc(C)cc3)cc12	Homo sapiens	CHEMBL5097634	single protein format
CHEMBL4876307		IC50	=	1.1	nM	428.47	O=C(c1ccc(-c2ccc3ncnc(Nc4ccc(F)cc4)c3n2)cc1)N1CCNCC1	Homo sapiens	CHEMBL4828251	single protein format
CHEMBL4857156		IC50	=	1.2	nM	458.5	COc1cc(F)ccc1Nc1ncnc2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)nc12	Homo sapiens	CHEMBL4828251	single protein format
CHEMBL4065802		IC50	=	1.4	nM	376.37	Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1	Homo sapiens	CHEMBL4048639	cell-based format
CHEMBL3797873		IC50	=	1.5	nM	470.58	C[C@H]1CN(c2cccc3nc(-c4nc(-c5cccc(C(=O)N(C)C)c5)cnc4N)n(C)c23)CCN1	Homo sapiens	CHEMBL3803163	single protein format
CHEMBL4094080		IC50	=	1.5	nM	331.38	N[C@H]1C[C@H](Oc2ccc3ncc(-c4ccc5cnccc5c4)n3n2)C1	Homo sapiens	CHEMBL4048639	cell-based format
CHEMBL4064839		IC50	=	1.6	nM	485.33	CC1(c2cccc(Cl)c2)NC(=O)c2c(Cl)cc(Nc3cc(NC(=O)C4CC4)ncn3)c(=O)n21	Homo sapiens	CHEMBL4048639	cell-based format
CHEMBL4100554		IC50	=	1.9	nM	309.33	O=C1NCc2cc(Nc3cc(NC(=O)C4CC4)ncn3)ccc21	Homo sapiens	CHEMBL4048639	cell-based format
CHEMBL4298140		IC50	=	2.0	nM	376.85	Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1.Cl	Homo sapiens	CHEMBL4331736	cell-based format
CHEMBL3930574		IC50	=	2.0	nM	400.46	COc1cccc2oc(-c3cnc4ccc(OCCCS(C)(=N)=O)nn34)cc12	Homo sapiens	CHEMBL3888325	single protein format
CHEMBL3904937		IC50	=	2.0	nM	385.45	COc1cccc2oc(-c3cnc4ccc(OCCC[S+](C)[O-])nn34)cc12	Homo sapiens	CHEMBL3888325	single protein format