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
CHEMBL4094975		IC50	=	0.13	nM	346.78	Nc1cc(Nc2cc(Cl)c3n(c2=O)C2(CCCC2)NC3=O)ncn1	Homo sapiens	CHEMBL4048640	assay format
CHEMBL4067557		IC50	=	0.14	nM	320.74	CC1(C)NC(=O)c2c(Cl)cc(Nc3cc(N)ncn3)c(=O)n21	Homo sapiens	CHEMBL4048640	assay format
CHEMBL4086747		IC50	=	0.36	nM	395.25	Nc1ncnc(Nc2cc(Cl)c3n(c2=O)C2(CCCCC2)NC3=O)c1Cl	Homo sapiens	CHEMBL4048640	assay format
CHEMBL4076439		IC50	=	0.68	nM	360.81	Nc1cc(Nc2cc(Cl)c3n(c2=O)C2(CCCCC2)NC3=O)ncn1	Homo sapiens	CHEMBL4048640	assay format
CHEMBL3797873		IC50	=	0.7	nM	470.58	C[C@H]1CN(c2cccc3nc(-c4nc(-c5cccc(C(=O)N(C)C)c5)cnc4N)n(C)c23)CCN1	Homo sapiens	CHEMBL3803164	single protein format
CHEMBL4112904		IC50	=	1.0	nM	543.52	C[C@H](NC(=O)[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCC3)cc(F)c12)C(F)(F)F	Homo sapiens	CHEMBL3887288	single protein format
CHEMBL3958645		IC50	=	1.0	nM	516.99	C[C@@H](C#N)NC(=O)[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCC3)cc(Cl)c12	Homo sapiens	CHEMBL3887288	single protein format
CHEMBL4115007		IC50	=	1.0	nM	545.95	C[C@@H](Oc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCC3)cc(Cl)c12)C(=O)NCC(F)(F)F	Homo sapiens	CHEMBL3887288	single protein format
CHEMBL4113440		IC50	=	1.0	nM	525.53	Cc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NCC(F)(F)F)c12	Homo sapiens	CHEMBL3887288	single protein format
CHEMBL3903763		IC50	=	1.0	nM	514.01	Cc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3ccc(Cl)nc3O[C@H](C)C(=O)N[C@@H](C)C#N)c12	Homo sapiens	CHEMBL3887288	single protein format
CHEMBL4108347		IC50	=	1.0	nM	593.53	Cc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NC(C(F)(F)F)C(F)(F)F)c12	Homo sapiens	CHEMBL3887288	single protein format
CHEMBL3798762		IC50	=	1.0	nM	456.55	CN(C)C(=O)c1cccc(-c2cnc(N)c(-c3nc4cccc(N5CCNCC5)c4n3C)n2)c1	Homo sapiens	CHEMBL3803164	single protein format
CHEMBL4108126		IC50	=	1.0	nM	521.57	Cc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NC(CF)CF)c12	Homo sapiens	CHEMBL3887288	single protein format
CHEMBL4107329		IC50	=	1.0	nM	496.57	Cc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NC(C)C#N)c12	Homo sapiens	CHEMBL3887288	single protein format
CHEMBL4110107		IC50	=	1.0	nM	507.54	Cc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NCC(F)F)c12	Homo sapiens	CHEMBL3887288	single protein format
CHEMBL3957458		IC50	=	1.0	nM	495.6	Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CNS(C)(=O)=O)c12	Homo sapiens	CHEMBL3887288	single protein format
CHEMBL4111493		IC50	=	1.0	nM	476.88	C[C@@H](Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(Cl)c12)C(F)(F)F	Homo sapiens	CHEMBL3887288	single protein format
CHEMBL4113944		IC50	=	1.0	nM	472.96	Cc1cc([C@@H](C)Oc2ncccc2Nc2ncnc3cc(N=S(C)(C)=O)cc(Cl)c23)on1	Homo sapiens	CHEMBL3887288	single protein format
CHEMBL4111078		IC50	=	1.0	nM	584.06	Cc1cc(N=S2(=O)CC(C)(C)C2)cc2ncnc(Nc3ccc(Cl)cc3O[C@H](C)C(=O)N[C@@H](C)C(F)(F)F)c12	Homo sapiens	CHEMBL3887288	single protein format
CHEMBL3904562		IC50	=	1.0	nM	441.49	Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OCc3ccon3)c12	Homo sapiens	CHEMBL3887288	single protein format