Ligand profile

ZINC1666238

Virtual-screening candidate from ZINC.

Bound to: VK055_1258 — pyrazinamidase / nicotinamidase

Via homolog UniProt A4HRG8 Formula C₁₀H₁₄N₂O₄
Tanimoto 0.59
Mol. weight 226.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1666238
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 226.23 Da
LogP (Crippen) -1.47
H-bond donors 4
H-bond acceptors 5
TPSA 102.68 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.40
Formula C₁₀H₁₄N₂O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 102.7
  • −1 ≤ LogP ≤ 5 -1.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 226.2
  • LogP ≤ 5 -1.47
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 102.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NC(CO)(CO)CO)c1cccnc1
InChI 
InChI=1S/C10H14N2O4/c13-5-10(6-14,7-15)12-9(16)8-2-1-3-11-4-8/h1-4,13-15H,5-7H2,(H,12,16)
InChIKey 
WWEDWTGXAUAFNV-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)