Ligand_0150
Rank #1Target: HIV-1 Protease | Class: Generated De Novo Candidate
Docking Score
-10.923kcal/mol
Screening Status
Pass
Molecular Descriptors
QED
0.60
Ref: 0 to 1
Synthetic Acc. (SA)
4.15
Ref: Lower is easier
Mol. Weight
477.6Da
Ref: Lipinski: < 500
logP
4.36
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=C1CC=CC=CCCOC2=c3ccccc3=CCC2NC(=O)[C@H](Cc2cccc3ccccc23)C1
2D Ligand Structure
2D Structure
Rendering molecule...
Ligand_0150
Docking Evidence
AutoDock Vina Score-10.923
Top 25% Threshold-9.251
Compared to Mean-2.322 kcal/mol
Compared to Median-2.120 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_0150_docked.pdb
Receptor Structure
/structures/receptor_1hvr_ab.pdb
Interpretation Notes
Top-ranked generated candidate from Vina scoring. SMILES, docking score, and descriptors are mapped from the final docking outputs.