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BioAssay: AID 388660

Inhibition of ATPase activity in human recombinant DDX3 expressed in Escherichia coli by luciferase-based luminescence assay in presence of ATP

HIV-1 replication has been inhibited by using a compound able to target the human cellular cofactor DEAD-box ATPase DDX3, essential for HIV-1 RNA nuclear export. This compound, identified by means of a computational protocol based on pharmacophoric modeling and molecular docking calculations, represents the first small molecule with such a mechanism of action and could lay the foundations for a pioneering approach for the treatment of HIV-1 infections. ..more
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 Tested Compounds
 Tested Compounds
All(21)
 
 
Active(2)
 
 
Inactive(11)
 
 
Unspecified(8)
 
 
 Tested Substances
 Tested Substances
All(21)
 
 
Active(2)
 
 
Inactive(11)
 
 
Unspecified(8)
 
 
AID: 388660
Data Source: ChEMBL (536689)
BioAssay Type: Confirmatory, Concentration-Response Relationship Observed
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2010-05-26
Modify Date: 2014-08-24

Data Table ( Complete ):           View Active Data    View All Data
Target
Sequence: RecName: Full=ATP-dependent RNA helicase DDX3X; AltName: Full=DEAD box protein 3, X-chromosomal; AltName: Full=DEAD box, X isoform; AltName: Full=Helicase-like protein 2; Short=HLP2
Description ..   
Protein Family: DEADc
Comment ..   

Gene:DDX3X     Related Protein 3D Structures     More BioActivity Data..
BioActive Compounds: 2
Description:
Title: Pharmacophore modeling and molecular docking led to the discovery of inhibitors of human immunodeficiency virus-1 replication targeting the human cellular aspartic acid-glutamic acid-alanine-aspartic acid box polypeptide 3.

Abstract: HIV-1 replication has been inhibited by using a compound able to target the human cellular cofactor DEAD-box ATPase DDX3, essential for HIV-1 RNA nuclear export. This compound, identified by means of a computational protocol based on pharmacophoric modeling and molecular docking calculations, represents the first small molecule with such a mechanism of action and could lay the foundations for a pioneering approach for the treatment of HIV-1 infections.
(PMID: 18834110)
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
Result Definitions
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TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1IC50*IC50 PubChem standard valueFloatμM
2Activity activity commentActivity activity commentString
3Activity standard flagActivity standard flagInteger
4Activity qualifierActivity qualifierString
5Activity published valueActivity published valueFloat
6Activity standard valueActivity standard valueFloat
7Activity data validityActivity data validityString
8Activity Binding Efficiency Index(nM)Activity Binding Efficiency Index(nM)Float
9Activity Surface Efficiency Index(nM)Activity Surface Efficiency Index(nM)Float
10Activity Ligand EfficiencyActivity Ligand EfficiencyFloat
11Activity Lipophilic Ligand EfficiencyActivity Lipophilic Ligand EfficiencyFloat
12IC50 activity commentIC50 activity commentString
13IC50 standard flagIC50 standard flagInteger
14IC50 qualifierIC50 qualifierString
15IC50 published valueIC50 published valueFloatμM
16IC50 standard valueIC50 standard valueFloatnM
17IC50 data validityIC50 data validityString
18IC50 Binding Efficiency Index(nM)IC50 Binding Efficiency Index(nM)Float
19IC50 Surface Efficiency Index(nM)IC50 Surface Efficiency Index(nM)Float
20IC50 Ligand EfficiencyIC50 Ligand EfficiencyFloat
21IC50 Lipophilic Ligand EfficiencyIC50 Lipophilic Ligand EfficiencyFloat
22Ki activity commentKi activity commentString
23Ki standard flagKi standard flagInteger
24Ki qualifierKi qualifierString
25Ki published valueKi published valueFloatμM
26Ki standard valueKi standard valueFloatnM
27Ki data validityKi data validityString
28Ki Binding Efficiency Index(nM)Ki Binding Efficiency Index(nM)Float
29Ki Surface Efficiency Index(nM)Ki Surface Efficiency Index(nM)Float
30Ki Ligand EfficiencyKi Ligand EfficiencyFloat
31Ki Lipophilic Ligand EfficiencyKi Lipophilic Ligand EfficiencyFloat
32Km activity commentKm activity commentString
33Km standard flagKm standard flagInteger
34Km qualifierKm qualifierString
35Km published valueKm published valueFloatμM
36Km standard valueKm standard valueFloatnM
37Km data validityKm data validityString
38Km Binding Efficiency Index(nM)Km Binding Efficiency Index(nM)Float
39Km Surface Efficiency Index(nM)Km Surface Efficiency Index(nM)Float
40Km Ligand EfficiencyKm Ligand EfficiencyFloat
41Km Lipophilic Ligand EfficiencyKm Lipophilic Ligand EfficiencyFloat

* Activity Concentration.

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