Ligand profile

ZINC68983603

Virtual-screening candidate from ZINC.

Bound to: VK055_1258 — pyrazinamidase / nicotinamidase

Via homolog UniProt A4HRG8 Formula C₁₂H₉NO₃
Tanimoto 0.59
Mol. weight 215.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC68983603
UniProt (similar protein)
A4HRG8
Tanimoto
0.594
Target protein
VK055_1258

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 215.21 Da
LogP (Crippen) 2.57
H-bond donors 1
H-bond acceptors 3
TPSA 59.42 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₁₂H₉NO₃

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 59.4
  • −1 ≤ LogP ≤ 5 2.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 215.2
  • LogP ≤ 5 2.57
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 59.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cccc(Oc2cccnc2)c1
InChI 
InChI=1S/C12H9NO3/c14-12(15)9-3-1-4-10(7-9)16-11-5-2-6-13-8-11/h1-8H,(H,14,15)
InChIKey 
QINSUUSYJRJBBR-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)