Ligand profile

ZINC10003088

Virtual-screening candidate from ZINC.

Bound to: VK055_1258 — pyrazinamidase / nicotinamidase

Via homolog UniProt A4HRG8 Formula C₁₅H₁₅N₃O₂
Tanimoto 0.56
Mol. weight 269.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC10003088
UniProt (similar protein)
A4HRG8
Tanimoto
0.562
Target protein
VK055_1258

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 269.30 Da
LogP (Crippen) 1.24
H-bond donors 2
H-bond acceptors 3
TPSA 71.09 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.13
Formula C₁₅H₁₅N₃O₂

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 71.1
  • −1 ≤ LogP ≤ 5 1.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 269.3
  • LogP ≤ 5 1.24
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 71.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCNC(=O)c1cccnc1)c1ccccc1
InChI 
InChI=1S/C15H15N3O2/c19-14(12-5-2-1-3-6-12)17-9-10-18-15(20)13-7-4-8-16-11-13/h1-8,11H,9-10H2,(H,17,19)(H,18,20)
InChIKey 
BFNPRHWIADAFRP-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)