HIV-1 Discovery

Ligand_0039

Rank #4

Target: HIV-1 Protease | Class: Generated De Novo Candidate

Docking Score
-10.257kcal/mol
Screening Status
Pass

Molecular Descriptors

QED
0.77
Ref: 0 to 1
Synthetic Acc. (SA)
3.85
Ref: Lower is easier
Mol. Weight
360.5Da
Ref: Lipinski: < 500
logP
2.96
Ref: Lipinski: < 5
Lipinski Violations
0
Ref: Count
GI Absorption
High
Ref: Screening output
BBB Permeant
Unknown
Ref: Screening output
Novelty
Novel
Ref: Generated-set comparison

Canonical Representations

SMILES
O=C1C=CC=CNC=Cc2ccccc2C[C@H](O)[C@H](Cc2ccccc2)N1

2D Ligand Structure

2D Structure
Rendering molecule...
Ligand_0039

Docking Evidence

AutoDock Vina Score-10.257
Top 25% Threshold-9.251
Compared to Mean-1.656 kcal/mol
Compared to Median-1.454 kcal/mol
This candidate falls within the high-affinity region of the generated docking distribution based on the reported top 25% threshold.
Molecular Artifacts
Ligand Structure
/structures/ligands/lig_0039_docked.pdb
Receptor Structure
/structures/receptor_1hvr_ab.pdb

Interpretation Notes

High-affinity candidate selected from the top Vina ranking for comparison.

Scientific Disclaimer: Docking and ADMET values are computational screening outputs and not experimental validation. Results should be verified through appropriate experimental assays before any biological or therapeutic claim.