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	=	2.5	nM	417.66	CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCCCS(=O)(=O)CCCN(C)C	Homo sapiens	CHEMBL3135195	single protein format
CHEMBL1903566		IC50	=	17.0	nM	418.54	CC(C)(C)C1CCN(C(=O)n2ncc(C(O)(c3ccccc3)c3ccccc3)n2)CC1	Homo sapiens	CHEMBL3135190	single protein format
CHEMBL3133033		IC50	<	30.0	nM	362.43	O=C(N1CCCCC1)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1	Homo sapiens	CHEMBL3135190	single protein format
CHEMBL1673415		IC50	=	670.0	nM	376.54	CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCc1ccc(OC)c(OC)c1	Homo sapiens	CHEMBL1676101	single protein format
CHEMBL600764		Ki	=	300.0	nM	415.8	O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1Cl	Homo sapiens	CHEMBL3135186	single protein format
CHEMBL3133032		Ki	=	990.0	nM	548.35	CN(C)CCOB(c1ccccc1)c1ccc(COCc2ccc(B(OCCN(C)C)c3ccccc3)cc2)cc1	Homo sapiens	CHEMBL3135193	single protein format