3D structures mapped by conservation among orthologs

[ 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
CHEMBL5398039		IC50	=	490.0	nM	343.5	Cc1cccc(C2c3ccsc3CCN2C(=O)CNCC(C)C)n1	Homo sapiens	CHEMBL5337129	cell-based format
CHEMBL4287920		IC50	=	570.0	nM	356.54	CCC(C)CNCC(=O)N1CCc2sccc2C1c1cccc(C)c1	Homo sapiens	CHEMBL5337129	cell-based format
CHEMBL4284857		IC50	=	680.0	nM	357.52	CCC(C)CNCC(=O)N1CCc2sccc2C1c1cccc(C)n1	Homo sapiens	CHEMBL4256997	cell-based format
CHEMBL5421720		IC50	=	750.0	nM	343.5	Cc1cccc([C@H]2c3ccsc3CCN2C(=O)CNCC(C)C)n1	Homo sapiens	CHEMBL5337124	single protein format
CHEMBL3133036		IC50	=	850.0	nM	386.56	CCC(C)CNCC(=O)N1CCc2sccc2C1COc1cccc(C)c1	Homo sapiens	CHEMBL4321983	cell-based format
CHEMBL5421720		Ki	=	38.0	nM	343.5	Cc1cccc([C@H]2c3ccsc3CCN2C(=O)CNCC(C)C)n1	Homo sapiens	CHEMBL5337128	single protein format