Ligand profile

ZINC3335916

Virtual-screening candidate from ZINC.

Bound to: VK055_5070 — non-heme chloroperoxidase

Via homolog UniProt P9WNH5 Formula C₉H₉ClO₄
Tanimoto 0.60
Mol. weight 216.62 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3335916
UniProt (similar protein)
P9WNH5
Tanimoto
0.600
Target protein
VK055_5070

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 216.62 Da
LogP (Crippen) 2.14
H-bond donors 2
H-bond acceptors 3
TPSA 66.76 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.22
Formula C₉H₉ClO₄

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 66.8
  • −1 ≤ LogP ≤ 5 2.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 216.6
  • LogP ≤ 5 2.14
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOc1cc(C(=O)O)cc(Cl)c1O
InChI 
InChI=1S/C9H9ClO4/c1-2-14-7-4-5(9(12)13)3-6(10)8(7)11/h3-4,11H,2H2,1H3,(H,12,13)
InChIKey 
AWZRDODNKDGNKP-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
FGZ
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)