Ligand_0184

Rank #3

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

Docking Score

-10.301kcal/mol

Screening Status

Pass

Molecular Descriptors

QED

0.56

Ref: 0 to 1

Synthetic Acc. (SA)

4.20

Ref: Lower is easier

Mol. Weight

434.5Da

Ref: Lipinski: < 500

logP

3.30

Ref: Lipinski: < 5

Lipinski Violations

Ref: Count

GI Absorption

High

Ref: Screening output

BBB Permeant

Unknown

Ref: Screening output

Novelty

Novel

Ref: Generated-set comparison

Canonical Representations

SMILES

O=C1N[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(F)c1

2D Ligand Structure

2D Structure

Rendering molecule...

Ligand_0184

Docking Evidence

AutoDock Vina Score-10.301

Top 25% Threshold-9.251

Compared to Mean-1.700 kcal/mol

Compared to Median-1.498 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_0184_docked.pdb

Receptor Structure

/structures/receptor_1hvr_ab.pdb

Interpretation Notes

Third-ranked generated candidate included for ADMET and structural evidence exploration.