Ligand profile

ZINC725239375

Virtual-screening candidate from ZINC.

Bound to: KP13_05384 — Catalase HPII

Via homolog UniProt M4GGR7 Formula C₁₃H₂₆O₈
Tanimoto 0.58
Mol. weight 310.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC725239375
UniProt (similar protein)
M4GGR7
Tanimoto
0.579
Target protein
KP13_05384

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 310.34 Da
LogP (Crippen) -0.46
H-bond donors 2
H-bond acceptors 7
TPSA 103.68 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 0.92
Formula C₁₃H₂₆O₈

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 103.7
  • −1 ≤ LogP ≤ 5 -0.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 310.3
  • LogP ≤ 5 -0.46
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 103.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C13H26O8/c14-2-4-18-6-8-20-10-12-21-11-9-19-7-5-17-3-1-13(15)16/h14H,1-12H2,(H,15,16)
InChIKey 
NQZLSNLBIKBFNP-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
P6G
Homolog
M4GGR7

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)