Ligand profile

ZINC1689870

Virtual-screening candidate from ZINC.

Bound to: KP13_02713 — Glyoxalase/Bleomycin resistance protein/Dioxygenase domain-containing protein

Via homolog UniProt P47228 Formula C₁₂H₈Cl₂
Tanimoto 0.62
Mol. weight 223.10 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1689870
UniProt (similar protein)
P47228
Tanimoto
0.619
Target protein
KP13_02713

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 223.10 Da
LogP (Crippen) 4.66
H-bond donors 0
H-bond acceptors 0
TPSA 0.00 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 14
Fraction sp³ C 0.00
Formula C₁₂H₈Cl₂

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 0.0
  • −1 ≤ LogP ≤ 5 4.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 223.1
  • LogP ≤ 5 4.66
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Clc1ccccc1-c1ccccc1Cl
InChI 
InChI=1S/C12H8Cl2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H
InChIKey 
JAYCNKDKIKZTAF-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
BP3
Homolog
P47228

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_02713.

PDB 8

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)