3D structures mapped by conservation among orthologs

[ Domain: "alpha/beta-Hydrolases" // Hydrolase_4 ]

 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
CHEMBL3133031		IC50	=	19.6	nM	417.66	CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCCCS(=O)(=O)CCCN(C)C	Homo sapiens	CHEMBL3135194	single protein format
CHEMBL1903566		IC50	=	30.0	nM	418.54	CC(C)(C)C1CCN(C(=O)n2ncc(C(O)(c3ccccc3)c3ccccc3)n2)CC1	Homo sapiens	CHEMBL3135191	single protein format
CHEMBL1673415		IC50	=	37.7	nM	376.54	CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCc1ccc(OC)c(OC)c1	Homo sapiens	CHEMBL3135194	single protein format
CHEMBL3133033		IC50	=	200.0	nM	362.43	O=C(N1CCCCC1)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1	Homo sapiens	CHEMBL3135191	single protein format
CHEMBL1673415		Ki	=	34.0	nM	376.54	CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCc1ccc(OC)c(OC)c1	Homo sapiens	CHEMBL3135194	single protein format
CHEMBL1509398		Ki	=	230.0	nM	454.57	COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3S(=O)(=O)C4)CC2)cc1	Homo sapiens	CHEMBL3135187	single protein format
CHEMBL3133032		Ki	=	730.0	nM	548.35	CN(C)CCOB(c1ccccc1)c1ccc(COCc2ccc(B(OCCN(C)C)c3ccccc3)cc2)cc1	Homo sapiens	CHEMBL3135192	single protein format