Ligand profile

ZINC88120918

Virtual-screening candidate from ZINC.

Bound to: VK055_5070 — non-heme chloroperoxidase

Via homolog UniProt P9WNH5 Formula C₁₁H₁₂Cl₂O₂
Tanimoto 0.62
Mol. weight 247.12 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC88120918
UniProt (similar protein)
P9WNH5
Tanimoto
0.615
Target protein
VK055_5070

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 247.12 Da
LogP (Crippen) 3.93
H-bond donors 1
H-bond acceptors 2
TPSA 37.30 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.36
Formula C₁₁H₁₂Cl₂O₂

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 3.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 247.1
  • LogP ≤ 5 3.93
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
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(C)(C)C(=O)c1cc(Cl)c(O)c(Cl)c1
InChI 
InChI=1S/C11H12Cl2O2/c1-11(2,3)10(15)6-4-7(12)9(14)8(13)5-6/h4-5,14H,1-3H3
InChIKey 
RWTALRMZYAYHFK-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)