Ligand profile

ZINC34086259

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P47228 Formula C₁₂H₉BrO
Tanimoto 0.64
Mol. weight 249.11 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34086259
UniProt (similar protein)
P47228
Tanimoto
0.640
Target protein
KP13_02713

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 249.11 Da
LogP (Crippen) 3.82
H-bond donors 1
H-bond acceptors 1
TPSA 20.23 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 14
Fraction sp³ C 0.00
Formula C₁₂H₉BrO

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 20.2
  • −1 ≤ LogP ≤ 5 3.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 249.1
  • LogP ≤ 5 3.82
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 20.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1c(Br)cccc1-c1ccccc1
InChI 
InChI=1S/C12H9BrO/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,14H
InChIKey 
IGARUSQGQAYHSK-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
BPY
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)