Ligand profile

ZINC4974293

Virtual-screening candidate from ZINC.

Bound to: KP13_05384 — Catalase HPII

Via homolog UniProt Q9C169 Formula C₁₃H₂₈O₆
Tanimoto 0.58
Mol. weight 280.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4974293
UniProt (similar protein)
Q9C169
Tanimoto
0.579
Target protein
KP13_05384

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 280.36 Da
LogP (Crippen) 1.08
H-bond donors 0
H-bond acceptors 6
TPSA 55.38 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 1.00
Formula C₁₃H₂₈O₆

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 55.4
  • −1 ≤ LogP ≤ 5 1.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 280.4
  • LogP ≤ 5 1.08
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 55.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOCCOCCOCOCCOCCOCC
InChI 
InChI=1S/C13H28O6/c1-3-14-5-7-16-9-11-18-13-19-12-10-17-8-6-15-4-2/h3-13H2,1-2H3
InChIKey 
SESFSWUPLHLRKU-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
AE3
Homolog
Q9C169

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_05384.

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)