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BioAssay: AID 549734

Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay

The low-molecular-weight compound JRC-II-191 inhibits infection of HIV-1 by blocking the binding of the HIV-1 envelope glycoprotein gp120 to the CD4 receptor and is therefore an important lead in the development of a potent viral entry inhibitor. Reported here is the use of two orthogonal screening methods, gold docking and ROCS shape-based similarity searching, to identify amine-building blocks more ..
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 Tested Compounds
 Tested Compounds
All(140)
 
 
Active(26)
 
 
Inactive(4)
 
 
Inconclusive(110)
 
 
 Tested Substances
 Tested Substances
All(140)
 
 
Active(26)
 
 
Inactive(4)
 
 
Inconclusive(110)
 
 
AID: 549734
Data Source: ChEMBL (698262)
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=Envelope glycoprotein gp160; AltName: Full=Env polyprotein; Contains: RecName: Full=Surface protein gp120; Short=SU; AltName: Full=Glycoprotein 120; Short=gp120; Contains: RecName: Full=Transmembrane protein gp41; Short=TM; AltName: Full=Glycoprotein 41; Short=gp41; Flags: Precursor
Description ..   
Protein Family: Envelope glycoprotein GP120
Comment ..   

Related Protein 3D Structures     More BioActivity Data..
BioActive Compounds: 26
Description:
Title: Design, synthesis and biological evaluation of small molecule inhibitors of CD4-gp120 binding based on virtual screening.

Abstract: The low-molecular-weight compound JRC-II-191 inhibits infection of HIV-1 by blocking the binding of the HIV-1 envelope glycoprotein gp120 to the CD4 receptor and is therefore an important lead in the development of a potent viral entry inhibitor. Reported here is the use of two orthogonal screening methods, gold docking and ROCS shape-based similarity searching, to identify amine-building blocks that, when conjugated to the core scaffold, yield novel analogs that maintain similar affinity for gp120. Use of this computational approach to expand SAR produced analogs of equal inhibitory activity but with diverse capacity to enhance viral infection. The novel analogs provide additional lead scaffolds for the development of HIV-1 entry inhibitors that employ protein-ligand interactions in the vestibule of gp120 Phe 43 cavity.
(PMID: 21169023)
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
Show more
TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1Kd*Kd PubChem standard valueFloatμM
3BEIBinding Efficiency Index(nM)Float
2SEISurface Efficiency Index(nM)Float
4LELigand EfficiencyFloat
5LLELipophilic Ligand EfficiencyFloat
6Kd activity commentKd activity commentString
7Kd standard flagKd standard flagInteger
8Kd qualifierKd qualifierString
9Kd published valueKd published valueFloatμM
10Kd standard valueKd standard valueFloatnM

* Activity Concentration.

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