Ligand profile

ZINC34403957

Virtual-screening candidate from ZINC.

Bound to: VK055_1258 — pyrazinamidase / nicotinamidase

Via homolog UniProt A4HRG8 Formula C₁₈H₁₃NO
Tanimoto 0.58
Mol. weight 259.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34403957
UniProt (similar protein)
A4HRG8
Tanimoto
0.581
Target protein
VK055_1258

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 259.31 Da
LogP (Crippen) 3.98
H-bond donors 0
H-bond acceptors 2
TPSA 29.96 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.00
Formula C₁₈H₁₃NO

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 30.0
  • −1 ≤ LogP ≤ 5 3.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 259.3
  • LogP ≤ 5 3.98
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 30.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccc(-c2ccccc2)cc1)c1cccnc1
InChI 
InChI=1S/C18H13NO/c20-18(17-7-4-12-19-13-17)16-10-8-15(9-11-16)14-5-2-1-3-6-14/h1-13H
InChIKey 
DRIKHOZQBVFKPA-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
NIO
Homolog
A4HRG8

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_1258.

PDB 1

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)