Ligand profile

ZINC2027052

Virtual-screening candidate from ZINC.

Bound to: KP13_01808 — Ribosome-recycling factor

Via homolog UniProt P0A805 Formula C₁₃H₂₈O₃
Tanimoto 0.56
Mol. weight 232.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2027052
UniProt (similar protein)
P0A805
Tanimoto
0.556
Target protein
KP13_01808

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 232.36 Da
LogP (Crippen) 2.50
H-bond donors 2
H-bond acceptors 3
TPSA 49.69 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 1.00
Formula C₁₃H₂₈O₃

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 49.7
  • −1 ≤ LogP ≤ 5 2.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 232.4
  • LogP ≤ 5 2.50
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 49.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCOC[C@H](O)CO
InChI 
InChI=1S/C13H28O3/c1-2-3-4-5-6-7-8-9-10-16-12-13(15)11-14/h13-15H,2-12H2,1H3/t13-/m1/s1
InChIKey 
SHQRLYGZJPBYGJ-CYBMUJFWSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Query
DEM
Homolog
P0A805

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_01808.

PDB 1

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)