Ligand profile

ZINC89202735

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00130 — amino-acid N-acetyltransferase

Via homolog UniProt P9WQ01 Formula C₁₅H₁₂N₂
Tanimoto 0.91
Mol. weight 220.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC89202735
UniProt (similar protein)
P9WQ01
Tanimoto
0.913
Target protein
HT085_RS00130

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 220.28 Da
LogP (Crippen) 3.74
H-bond donors 1
H-bond acceptors 1
TPSA 28.68 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 17
Fraction sp³ C 0.00
Formula C₁₅H₁₂N₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 28.7
  • −1 ≤ LogP ≤ 5 3.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 220.3
  • LogP ≤ 5 3.74
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 28.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(-c2ccc(-c3ncc[nH]3)cc2)cc1
InChI 
InChI=1S/C15H12N2/c1-2-4-12(5-3-1)13-6-8-14(9-7-13)15-16-10-11-17-15/h1-11H,(H,16,17)
InChIKey 
DQUGKRSMAHPWBL-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
PIY
Homolog
P9WQ01

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00130.

PDB 20

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)