Ligand profile

ZINC114433005

Virtual-screening candidate from ZINC.

Bound to: VK055_4362 — 5'-3' exonuclease, C-terminal SAM fold family protein

Via homolog UniProt Q8X6R9 Formula C₃H₄Br₂O₂
Tanimoto 0.57
Mol. weight 231.87 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC114433005
UniProt (similar protein)
Q8X6R9
Tanimoto
0.571
Target protein
VK055_4362

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 231.87 Da
LogP (Crippen) 1.58
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 1
Aromatic rings 0 / 0
Heavy atoms 7
Fraction sp³ C 0.67
Formula C₃H₄Br₂O₂

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 37.3
  • −1 ≤ LogP ≤ 5 1.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 231.9
  • LogP ≤ 5 1.58
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(Br)(Br)C(=O)O
InChI 
InChI=1S/C3H4Br2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)
InChIKey 
QVHNPERSEFABEH-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
PIV
Homolog
Q8X6R9

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_4362.

PDB 2

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

Ligand PDB entry

ZINC 12

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

Compound Similarity (Tanimoto)