Ligand profile

ZINC33355141

Virtual-screening candidate from ZINC.

Bound to: VK055_2682 — glutathione transferase fosA

Via homolog UniProt W8UNW6 Formula C₉H₅N₉O₆
Tanimoto 0.52
Mol. weight 335.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC33355141
UniProt (similar protein)
W8UNW6
Tanimoto
0.519
Target protein
VK055_2682

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 335.20 Da
LogP (Crippen) 0.12
H-bond donors 1
H-bond acceptors 11
TPSA 193.74 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.00
Formula C₉H₅N₉O₆

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 193.7
  • −1 ≤ LogP ≤ 5 0.12
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 335.2
  • LogP ≤ 5 0.12
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 193.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[N+]([O-])c1c(-c2cnn([N+](=O)[O-])c2)n[nH]c1-c1cnn([N+](=O)[O-])c1
InChI 
InChI=1S/C9H5N9O6/c19-16(20)9-7(5-1-10-14(3-5)17(21)22)12-13-8(9)6-2-11-15(4-6)18(23)24/h1-4H,(H,12,13)
InChIKey 
UBBYYFZSKCYOBC-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Query
A81
Homolog
W8UNW6

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_2682.

PDB 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 19

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)