3D structures mapped by conservation among orthologs

[ Domain: "CCM3/GCKIII dimerization domain" // DUF1241_N ]

 PyMOL session

[ Domain: "Protein kinase" // Pkinase_Tyr ]

 PyMOL session

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 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	=	2.87	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4328516	single protein format
CHEMBL4568087		IC50	=	6.3	nM	421.53	Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1	Homo sapiens	CHEMBL4479753	assay format
CHEMBL3770443		IC50	=	20.0	nM	492.97	CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1	Homo sapiens	CHEMBL3772529	single protein format
CHEMBL4554938		IC50	=	27.3	nM	416.49	CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21	Homo sapiens	CHEMBL5212997	single protein format
CHEMBL4552628		IC50	=	170.0	nM	425.89	Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12	Homo sapiens	CHEMBL4479753	assay format
CHEMBL3393348		IC50	=	178.0	nM	305.34	N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1	Homo sapiens	CHEMBL3395733	single protein format
CHEMBL4550702		IC50	=	290.0	nM	406.39	Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1	Homo sapiens	CHEMBL4479753	assay format
CHEMBL1258913		IC50	=	412.0	nM	544.68	O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1	Homo sapiens	CHEMBL1260170	single protein format
CHEMBL4538174		IC50	=	880.0	nM	311.35	C[C@@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c1ccccc1	Homo sapiens	CHEMBL4882612	single protein format