Ligand profile

ZINC238618117

Virtual-screening candidate from ZINC.

Bound to: VK055_5070 — non-heme chloroperoxidase

Via homolog UniProt P9WNH5 Formula C₇H₅ClN₂O₂S
Tanimoto 0.63
Mol. weight 216.65 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC238618117
UniProt (similar protein)
P9WNH5
Tanimoto
0.630
Target protein
VK055_5070

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 216.65 Da
LogP (Crippen) 0.86
H-bond donors 1
H-bond acceptors 3
TPSA 83.95 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.00
Formula C₇H₅ClN₂O₂S

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 83.9
  • −1 ≤ LogP ≤ 5 0.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 216.6
  • LogP ≤ 5 0.86
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 83.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#Cc1cc(Cl)cc(S(N)(=O)=O)c1
InChI 
InChI=1S/C7H5ClN2O2S/c8-6-1-5(4-9)2-7(3-6)13(10,11)12/h1-3H,(H2,10,11,12)
InChIKey 
JVTWKHQMVYLUMJ-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
6OT
Homolog
P9WNH5

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_5070.

PDB 16

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)