Ligand profile

ZINC2382313422

Virtual-screening candidate from ZINC.

Bound to: KP13_04498 — putative GST-like protein

Via homolog UniProt Q59721 Formula C₁₁H₈Cl₂O
Tanimoto 0.67
Mol. weight 227.09 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2382313422
UniProt (similar protein)
Q59721
Tanimoto
0.667
Target protein
KP13_04498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 227.09 Da
LogP (Crippen) 3.74
H-bond donors 0
H-bond acceptors 1
TPSA 17.07 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.00
Formula C₁₁H₈Cl₂O

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 17.1
  • −1 ≤ LogP ≤ 5 3.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 227.1
  • LogP ≤ 5 3.74
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 17.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(C=CC=C(Cl)Cl)c1ccccc1
InChI 
InChI=1S/C11H8Cl2O/c12-11(13)8-4-7-10(14)9-5-2-1-3-6-9/h1-8H
InChIKey 
SLTBUNVXRDNVFA-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
HPX
Homolog
Q59721

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04498.

PDB 2

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)