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BioAssay: AID 570163

Inhibition of soluble epoxide hydrolase in human HepG2 cells after 30 mins

Ligand efficiency is frequently used to evaluate fragment compounds in fragment-based drug discovery. We applied ligand efficiency indices in a conventional virtual screening-initiated lead generation study of soluble epoxide hydrolase inhibitors. From a considerable number of screening hits, we carefully selected a compound exhibiting relatively weak inhibitory activity but high ligand more ..
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 Tested Compounds
 Tested Compounds
All(6)
 
 
Active(4)
 
 
Inconclusive(2)
 
 
 Tested Substances
 Tested Substances
All(6)
 
 
Active(4)
 
 
Inconclusive(2)
 
 
AID: 570163
Data Source: ChEMBL (718703)
BioAssay Type: Confirmatory, Concentration-Response Relationship Observed
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2011-09-18
Modify Date: 2014-08-24

Data Table ( Complete ):           View Active Data    View All Data
Target
Sequence: RecName: Full=Bifunctional epoxide hydrolase 2; Includes: RecName: Full=Cytosolic epoxide hydrolase 2; Short=CEH; AltName: Full=Epoxide hydratase; AltName: Full=Soluble epoxide hydrolase; Short=SEH; Includes: RecName: Full=Lipid-phosphate phosphatase
Description ..   
Protein Family: HAD_like
Comment ..   

Gene:EPHX2     Related Protein 3D Structures     More BioActivity Data..
BioActive Compounds: 4
Description:
Title: A practical use of ligand efficiency indices out of the fragment-based approach: ligand efficiency-guided lead identification of soluble epoxide hydrolase inhibitors.

Abstract: Ligand efficiency is frequently used to evaluate fragment compounds in fragment-based drug discovery. We applied ligand efficiency indices in a conventional virtual screening-initiated lead generation study of soluble epoxide hydrolase inhibitors. From a considerable number of screening hits, we carefully selected a compound exhibiting relatively weak inhibitory activity but high ligand efficiency. This ligand efficiency-guided selection could reveal compounds possessing preferable lead-like characteristics in terms of molecular size and lipophilicity. The following hit-to-lead medicinal chemistry campaign successfully led to a more potent, ADMET-clean, lead-like compound preserving high ligand efficiency. Retrospective analyses, including consideration of the more recently proposed indices of ligand efficiency, shed light on the validity of our hit triage and hit-to-lead studies. The present work proposes a practical methodology for lead generation using the concept of ligand efficiency.
(PMID: 21192659)
Comment
Compounds with activity <= 50uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Categorized Comment - additional comments and annotations
From BioAssay Depositor:
Assay Type: Binding
Target Type: Target is a single protein chain
Assay Data Source: Scientific Literature
BAO: Assay Format: cell-based format
Assay Cell Type: HepG2
Result Definitions
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TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1IC50*IC50 PubChem standard valueFloatμM
3BEIBinding Efficiency Index(nM)Float
2SEISurface Efficiency Index(nM)Float
4LELigand EfficiencyFloat
5LLELipophilic Ligand EfficiencyFloat
6IC50 activity commentIC50 activity commentString
7IC50 standard flagIC50 standard flagInteger
8IC50 qualifierIC50 qualifierString
9IC50 published valueIC50 published valueFloat
10IC50 standard valueIC50 standard valueFloatnM
11IC50 binding domainsIC50 binding domainsString
12IC50 activity commentIC50 activity commentString
13IC50 standard flagIC50 standard flagInteger
14IC50 qualifierIC50 qualifierString
15IC50 published valueIC50 published valueFloatnM
16IC50 standard valueIC50 standard valueFloatnM
17IC50 binding domainsIC50 binding domainsString
18pIC50 activity commentpIC50 activity commentString
19pIC50 standard flagpIC50 standard flagInteger
20pIC50 qualifierpIC50 qualifierString
21pIC50 published valuepIC50 published valueFloat
22pIC50 standard valuepIC50 standard valueFloat
23pIC50 binding domainspIC50 binding domainsString

* Activity Concentration.

Data Table (Concise)
Data Table ( Complete ):     View Active Data    View All Data
Classification
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