3D structures mapped by conservation among orthologs

[ Domain: "RuvA-C, UBA, CRAL/TRIO-N, HBS1" // UBA_MELK ]

 PyMOL session

[ Domain: "Kinase associated domain 1, KA1" // KA1 ]

 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	=	0.417	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4328483	single protein format
CHEMBL5305160		IC50	=	2.0	nM	469.59	CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21	Homo sapiens	CHEMBL5345918	single protein format
CHEMBL4116008		IC50	=	4.0	nM	445.55	CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1	Homo sapiens	CHEMBL5347023	single protein format
CHEMBL3605057		IC50	=	27.0	nM	464.61	O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1	Homo sapiens	CHEMBL5345918	single protein format
CHEMBL1940251		IC50	=	110.0	nM	488.53	CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN(C=O)[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21	Homo sapiens	CHEMBL1942297	single protein format
CHEMBL2064628		IC50	=	115.0	nM	427.55	CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C(C)(C)C)n[nH]c2C1(C)C)c1ccccc1	Homo sapiens	CHEMBL2067488	single protein format
CHEMBL3137331		IC50	=	448.0	nM	510.5	CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1	Homo sapiens	CHEMBL4887132	single protein format
CHEMBL1940252		IC50	=	590.0	nM	502.55	CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccc(F)cc1	Homo sapiens	CHEMBL1942297	single protein format