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BioAssay: AID 682758

Inhibition of recombinant Pseudomonas aeruginosa MBL IMP-1 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis

Bacterial resistance to beta-lactam antibiotics caused by class B metallo-beta-lactamases (MBL), especially for certain hospital-acquired, Gram-negative pathogens, poses a significant threat to public health. We report several 2-substituted 4,5-dihydrothiazole-4-carboxylic acids to be novel MBL inhibitors. Structure activity relationship (SAR) and molecular modeling studies were performed and implications for further inhibitor design are discussed. ..more
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 Tested Compounds
 Tested Compounds
All(18)
 
 
Active(3)
 
 
Unspecified(15)
 
 
 Tested Substances
 Tested Substances
All(18)
 
 
Active(3)
 
 
Unspecified(15)
 
 
AID: 682758
Data Source: ChEMBL (839905)
BioAssay Type: Confirmatory, Concentration-Response Relationship Observed
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2013-05-16
Modify Date: 2014-05-27

Data Table ( Complete ):           View Active Data    View All Data
Target
Sequence: Metallo-beta-lactamase IMP-1 (Beta-lactamase IMP-1) (Metallo-beta-lactamase) (IMP-1 metallo-beta-lactmase) (Beta-lactamase) (Extended-spectrum B-lactamase) (Bla-imp protein)
Description ..   
Comment ..   

     More BioActivity Data..
BioActive Compounds: 3
Description:
Title: 2-Substituted 4,5-dihydrothiazole-4-carboxylic acids are novel inhibitors of metallo-beta-lactamases.

Abstract: Bacterial resistance to beta-lactam antibiotics caused by class B metallo-beta-lactamases (MBL), especially for certain hospital-acquired, Gram-negative pathogens, poses a significant threat to public health. We report several 2-substituted 4,5-dihydrothiazole-4-carboxylic acids to be novel MBL inhibitors. Structure activity relationship (SAR) and molecular modeling studies were performed and implications for further inhibitor design are discussed.
(PMID: 22921080)
Comment
Compounds with activity <= 50uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Categorized Comment
Assay Type: Binding

Assay Data Source: Scientific Literature

BAO: Assay Format: biochemical format

Target Type: Target is a single protein chain

Result Definitions
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TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1IC50*IC50 PubChem standard valueFloatμM
2IC50 activity commentIC50 activity commentString
3IC50 standard flagIC50 standard flagInteger
4IC50 qualifierIC50 qualifierString
5IC50 published valueIC50 published valueFloatμM
6IC50 standard valueIC50 standard valueFloatnM
7IC50 data validityIC50 data validityString
8IC50 binding domainsIC50 binding domainsString
9IC50 Binding Efficiency Index(nM)IC50 Binding Efficiency Index(nM)Float
10IC50 Surface Efficiency Index(nM)IC50 Surface Efficiency Index(nM)Float
11IC50 Ligand EfficiencyIC50 Ligand EfficiencyFloat
12IC50 Lipophilic Ligand EfficiencyIC50 Lipophilic Ligand EfficiencyFloat
13Ki activity commentKi activity commentString
14Ki standard flagKi standard flagInteger
15Ki qualifierKi qualifierString
16Ki published valueKi published valueFloatμM
17Ki standard valueKi standard valueFloatnM
18Ki data validityKi data validityString
19Ki binding domainsKi binding domainsString
20Ki Binding Efficiency Index(nM)Ki Binding Efficiency Index(nM)Float
21Ki Surface Efficiency Index(nM)Ki Surface Efficiency Index(nM)Float
22Ki Ligand EfficiencyKi Ligand EfficiencyFloat
23Ki Lipophilic Ligand EfficiencyKi Lipophilic Ligand EfficiencyFloat

* Activity Concentration.

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