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
CHEMBL3694408		IC50	=	0.005	nM	388.79	COc1ccc(F)cc1-c1cc(NC(=O)COc2ccc(Cl)cn2)ncn1	Homo sapiens	CHEMBL3706262	single protein format
CHEMBL3694406		IC50	=	0.015	nM	338.34	COc1ccc(F)cc1-c1cc(NC(=O)Cc2cccnc2)ncn1	Homo sapiens	CHEMBL3706262	single protein format
CHEMBL3694400		IC50	=	0.018	nM	330.36	COc1ccc(F)cc1-c1cc(NC(=O)C2CCCNC2)ncn1	Homo sapiens	CHEMBL3706262	single protein format
CHEMBL3694402		IC50	=	0.019	nM	326.36	COc1ccccc1-c1cc(NC(=O)C2CCC(=O)NC2)ncn1	Homo sapiens	CHEMBL3706262	single protein format
CHEMBL3694407		IC50	=	0.029	nM	338.34	COc1ccc(F)cc1-c1cc(NC(=O)Cc2ccncc2)ncn1	Homo sapiens	CHEMBL3706262	single protein format
CHEMBL3694401		IC50	=	0.039	nM	330.36	COc1cccc(F)c1-c1cc(NC(=O)C2CCCNC2)ncn1	Homo sapiens	CHEMBL3706262	single protein format
CHEMBL3694404		IC50	=	0.116	nM	412.47	COc1ccccc1-c1cc(NC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)ncn1	Homo sapiens	CHEMBL3706262	single protein format
CHEMBL4777844		IC50	=	0.495	nM	491.68	CN(C)C/C=C/C(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1	Homo sapiens	CHEMBL4739785	single protein format
CHEMBL3656841		IC50	<	0.5	nM	513.09	COC[C@@H](C)N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1	Homo sapiens	CHEMBL5146278	single protein format
CHEMBL3545083		IC50	=	1.0	nM	545.64	COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1	Homo sapiens	CHEMBL5146278	single protein format
CHEMBL3694405		IC50	=	1.08	nM	398.44	COc1ccccc1-c1cc(NC(=O)c2cccc(NS(C)(=O)=O)c2)ncn1	Homo sapiens	CHEMBL3706262	single protein format
CHEMBL3694403		IC50	=	1.25	nM	398.44	COc1ccccc1-c1cc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)ncn1	Homo sapiens	CHEMBL3706262	single protein format
CHEMBL393525		IC50	=	1.4	nM	452.29	Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12	Homo sapiens	CHEMBL3856509	single protein format
CHEMBL3905910		IC50	=	1.7	nM	469.84	CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@@H]1CO	Homo sapiens	CHEMBL5224411	single protein format
CHEMBL4644893		IC50	=	1.79	nM	553.71	C=CC(=O)Nc1ccc(C(=O)N2CCCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1	Homo sapiens	CHEMBL4739785	single protein format
CHEMBL4079206		IC50	=	1.9	nM	462.33	CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1	Homo sapiens	CHEMBL4370707	single protein format
CHEMBL3944304		IC50	=	2.0	nM	455.49	COc1cc(F)ccc1-c1nc(Nc2cccc(CS(=O)(=NC#N)C3CC3)c2)ncc1F	Homo sapiens	CHEMBL3887262	cell-based format
CHEMBL3946675		IC50	=	2.0	nM	483.34	COc1cc(F)ccc1-c1nc(Nc2cc(Br)cc(CS(C)(=N)=O)c2)ncc1F	Homo sapiens	CHEMBL3887262	cell-based format
CHEMBL3673542		IC50	=	2.0	nM	459.48	O=C(CO)N1CC=C(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1	Homo sapiens	CHEMBL3706310	single protein format
CHEMBL3973367		IC50	=	2.0	nM	465.43	COc1cc(F)ccc1-c1nc(Nc2cc(F)c(F)c(CS(C)(=O)=NC#N)c2)ncc1F	Homo sapiens	CHEMBL3887262	cell-based format