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BioAssay: AID 95754

Protein interaction energy by using binding affinity towards human L-xylulose reductase enzyme

The program GRID was used to design potential inhibitors of human L-xylulose reductase based on a model of the holoenzyme in complex with n-butyric acid. The inclusion of phosphate or carboxylate functional groups in the ligand suggested an increase in the net binding energy of the complex up to 2.8- and 4.0-fold, respectively. This study may be useful in the development of potent and specific inhibitors of the enzyme. ..more
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 Tested Compounds
 Tested Compounds
All(10)
 
 
Unspecified(10)
 
 
 Tested Substances
 Tested Substances
All(10)
 
 
Unspecified(10)
 
 
 Related BioAssays
 Related BioAssays
AID: 95754
Data Source: ChEMBL (92948)
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2010-05-20
Modify Date: 2014-08-24

Data Table ( Complete ):           View All Data
Tested Compounds:
Description:
Title: Structure-based design of inhibitors of human L-xylulose reductase modelled into the active site of the enzyme.

Abstract: The program GRID was used to design potential inhibitors of human L-xylulose reductase based on a model of the holoenzyme in complex with n-butyric acid. The inclusion of phosphate or carboxylate functional groups in the ligand suggested an increase in the net binding energy of the complex up to 2.8- and 4.0-fold, respectively. This study may be useful in the development of potent and specific inhibitors of the enzyme.
(PMID: 12668014)
Comment
Putative Target:

ChEMBL Target ID: 12609
Target Type: SINGLE PROTEIN
Pref Name: L-xylulose reductase
Synonyms: Carbonyl reductase II;Dicarbonyl/L-xylulose reductase;kiDCR;Kidney dicarbonyl reductase;L-xylulose reductase;Sperm surface protein P34H;XR;
Gene Name: DCXR;
Protein Accession: Q7Z4W1;
Protein GI: 50400451;
Organism: Homo sapiens
Tax ID: 9606
Target Classification: enzyme
Confidence: Homologous single protein target assigned
Relationship Type: Homologous protein target assigned
Categorized Comment - additional comments and annotations
From BioAssay Depositor:
Assay Type: Binding
Assay Data Source: Scientific Literature
Result Definitions
TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1Protein interaction energy activity commentProtein interaction energy activity commentString
2Protein interaction energy standard flagProtein interaction energy standard flagInteger
3Protein interaction energy qualifierProtein interaction energy qualifierString
4Protein interaction energy published valueProtein interaction energy published valueFloatkCal M-1
5Protein interaction energy standard valueProtein interaction energy standard valueFloatkCal M-1

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