3D structures mapped by conservation among orthologs

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

 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
CHEMBL413727		IC50	=	0.5	nM	244.26	O=C(CCCCCc1ccccc1)C(F)(F)F	Homo sapiens	CHEMBL831110	single protein format
CHEMBL448922		IC50	=	0.7	nM	258.32	O=C(CCCCCCc1ccccc1)c1ncno1	Homo sapiens	CHEMBL970762	single protein format
CHEMBL91416		IC50	=	1.0	nM	258.28	O=C(CCCCCCc1ccccc1)C(F)(F)F	Homo sapiens	CHEMBL831110	single protein format
CHEMBL175854		IC50	=	1.0	nM	294.35	O=C(CCCCCc1ccccc1)c1nc2ncccc2o1	Homo sapiens	CHEMBL831110	single protein format
CHEMBL93675		IC50	=	2.0	nM	196.21	CCCCCCCC(=O)C(F)(F)F	Homo sapiens	CHEMBL831110	single protein format
CHEMBL4849361		IC50	=	2.92	nM	302.25	CCOC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)F	Homo sapiens	CHEMBL4821414	cell-based format
CHEMBL367966		IC50	=	3.0	nM	308.38	O=C(CCCCCCc1ccccc1)c1nc2ncccc2o1	Homo sapiens	CHEMBL831110	single protein format
CHEMBL293277		IC50	=	4.0	nM	174.12	O=C(c1ccccc1)C(F)(F)F	Homo sapiens	CHEMBL831110	single protein format
CHEMBL4855755		IC50	=	4.29	nM	318.25	CCOC(=O)/C(=N\Nc1ccc(OC)cc1)C(=O)C(F)(F)F	Homo sapiens	CHEMBL4821414	cell-based format
CHEMBL261172		IC50	=	4.5	nM	277.32	O=C(CCc1ccc(-c2ccccc2)cc1)c1ncco1	Homo sapiens	CHEMBL949090	single protein format
CHEMBL179760		IC50	=	5.0	nM	322.41	O=C(CCCCCCCc1ccccc1)c1nc2ncccc2o1	Homo sapiens	CHEMBL832566	single protein format
CHEMBL182199		IC50	=	5.0	nM	336.44	O=C(CCCCCCCCc1ccccc1)c1nc2ncccc2o1	Homo sapiens	CHEMBL832566	single protein format
CHEMBL91417		IC50	=	5.0	nM	272.31	O=C(CCCCCCCc1ccccc1)C(F)(F)F	Homo sapiens	CHEMBL831110	single protein format
CHEMBL4853637		IC50	=	5.17	nM	302.25	CCOC(=O)/C(=N\Nc1cccc(C)c1)C(=O)C(F)(F)F	Homo sapiens	CHEMBL4821414	cell-based format
CHEMBL273139		IC50	=	5.4	nM	288.33	CCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F	Homo sapiens	CHEMBL930031	single protein format
CHEMBL270373		IC50	=	5.5	nM	272.33	CCCCCCCC[S+]([O-])CC(=O)C(F)(F)F	Homo sapiens	CHEMBL930031	single protein format
CHEMBL4853742		IC50	=	6.1	nM	288.23	CCOC(=O)/C(=N\Nc1ccccc1)C(=O)C(F)(F)F	Homo sapiens	CHEMBL4821414	cell-based format
CHEMBL90258		IC50	=	10.0	nM	224.27	CCCCCCCCCC(=O)C(F)(F)F	Homo sapiens	CHEMBL831110	single protein format
CHEMBL469050		IC50	=	10.0	nM	258.32	O=C(CCCCCCc1ccccc1)c1ncon1	Homo sapiens	CHEMBL970762	single protein format
CHEMBL292454		IC50	=	10.0	nM	188.15	O=C(Cc1ccccc1)C(F)(F)F	Homo sapiens	CHEMBL831110	single protein format