Ligand_0106

Rank #5

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

Docking Score

-10.049kcal/mol

Screening Status

Review

Molecular Descriptors

QED

0.65

Ref: 0 to 1

Synthetic Acc. (SA)

4.05

Ref: Lower is easier

Mol. Weight

473.4Da

Ref: Lipinski: < 500

logP

5.14

Ref: Lipinski: < 5

Lipinski Violations

Ref: Count

GI Absorption

Moderate

Ref: Screening output

BBB Permeant

Unknown

Ref: Screening output

Novelty

Novel

Ref: Generated-set comparison

Canonical Representations

SMILES

CC1CC(C)CN(Cc2ccccc2)C(=O)C(NC(=O)OCc2ccc(Br)cc2)C1

2D Ligand Structure

2D Structure

Rendering molecule...

Ligand_0106

Docking Evidence

AutoDock Vina Score-10.049

Top 25% Threshold-9.251

Compared to Mean-1.448 kcal/mol

Compared to Median-1.246 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_0106_docked.pdb

Receptor Structure

/structures/receptor_1hvr_ab.pdb

Interpretation Notes

Brominated high-affinity candidate retained in the top docking set.