Ligand profile

ZINC22121733

Virtual-screening candidate from ZINC.

Bound to: VK055_1258 — pyrazinamidase / nicotinamidase

Via homolog UniProt A4HRG8 Formula C₁₆H₁₇NO
Tanimoto 0.56
Mol. weight 239.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22121733
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 239.32 Da
LogP (Crippen) 3.61
H-bond donors 0
H-bond acceptors 2
TPSA 29.96 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.25
Formula C₁₆H₁₇NO

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 3.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 239.3
  • LogP ≤ 5 3.61
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 30.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)c1ccc(C(=O)c2cccnc2)cc1
InChI 
InChI=1S/C16H17NO/c1-16(2,3)14-8-6-12(7-9-14)15(18)13-5-4-10-17-11-13/h4-11H,1-3H3
InChIKey 
GTFKVWMPDAGUIR-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)