Ligand profile

ZINC4235287

Virtual-screening candidate from ZINC.

Bound to: VK055_4141 — ubiquinone biosynthesis hydroxylase, UbiH/UbiF/VisC/COQ6 family protein

Via homolog UniProt Q9HWJ1 Formula C₁₃H₁₃N₂O⁺
Tanimoto 0.59
Mol. weight 213.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4235287
UniProt (similar protein)
Q9HWJ1
Tanimoto
0.594
Target protein
VK055_4141

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 213.26 Da
LogP (Crippen) 1.44
H-bond donors 1
H-bond acceptors 2
TPSA 46.97 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.08
Formula C₁₃H₁₃N₂O⁺

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 47.0
  • −1 ≤ LogP ≤ 5 1.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 213.3
  • LogP ≤ 5 1.44
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 47.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccccc1C(=O)C[n+]1ccccc1
InChI 
InChI=1S/C13H12N2O/c14-12-7-3-2-6-11(12)13(16)10-15-8-4-1-5-9-15/h1-9H,10H2,(H-,14,16)/p+1
InChIKey 
SIASURFFLMZMOT-UHFFFAOYSA-O

Provenance

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

Method
LigQ nearest_k
Query
61M
Homolog
Q9HWJ1

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_4141.

PDB 1

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

Ligand PDB entry

ZINC 25

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

Compound Similarity (Tanimoto)