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BioAssay: AID 448096

Dissociation constant, pKa of the compound

Zinc-binding groups (ZBGs) are exhaustively applied in the development of the new inhibitors against a wide variety of physiologically and pathologically important zinc proteases. Here the alpha-nitro ketone was presented as a new ZBG, which is a transition-state analog featured by the unique bifurcated hydrogen bonds at the active site of carboxypeptidase A based on the structural analysis. Introduction of a nitro group at the alpha-position of the ketone could provide more non-covalent interactions without loss of the abilities to form a tetrahedral transition-state analog. ..more
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 Tested Compounds
 Tested Compounds
All(4)
 
 
Unspecified(4)
 
 
 Tested Substances
 Tested Substances
All(4)
 
 
Unspecified(4)
 
 
 Related BioAssays
 Related BioAssays
AID: 448096
Data Source: ChEMBL (599274)
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2010-07-08
Modify Date: 2014-05-25

Data Table ( Complete ):           View All Data
Tested Compounds:
Description:
Title: Characterization of alpha-nitromethyl ketone as a new zinc-binding group based on structural analysis of its complex with carboxypeptidase A.

Abstract: Zinc-binding groups (ZBGs) are exhaustively applied in the development of the new inhibitors against a wide variety of physiologically and pathologically important zinc proteases. Here the alpha-nitro ketone was presented as a new ZBG, which is a transition-state analog featured by the unique bifurcated hydrogen bonds at the active site of carboxypeptidase A based on the structural analysis. Introduction of a nitro group at the alpha-position of the ketone could provide more non-covalent interactions without loss of the abilities to form a tetrahedral transition-state analog.
(PMID: 19646864)
Comment
Putative Target:
ChEMBL Target ID: 22229
Target Type: NO TARGET
Pref Name: No relevant target
Confidence: Default value - Target unknown or has yet to be assigned
Relationship Type: Default value - Target has yet to be curated
Categorized Comment - additional comments and annotations
From ChEMBL:
Assay Type: Physicochemical
Assay Data Source: Scientific Literature
BAO: Assay Format: small-molecule physicochemical format
Result Definitions
TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1pKa activity commentpKa activity commentString
2pKa standard flagpKa standard flagInteger
3pKa qualifierpKa qualifierString
4pKa published valuepKa published valueFloat
5pKa standard valuepKa standard valueFloat

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