Ligand profile

ZINC218810670

Virtual-screening candidate from ZINC.

Bound to: KP13_05529 — N-Acetyltransferase domain-containing protein

Via homolog UniProt A0A5P8YIA2 Formula C₁₅H₃₂O₆
Tanimoto 0.65
Mol. weight 308.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC218810670
UniProt (similar protein)
A0A5P8YIA2
Tanimoto
0.647
Target protein
KP13_05529

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 308.42 Da
LogP (Crippen) 1.52
H-bond donors 0
H-bond acceptors 6
TPSA 55.38 Ų
Rotatable bonds 18
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 1.00
Formula C₁₅H₃₂O₆

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 1.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 308.4
  • LogP ≤ 5 1.52
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 55.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCOCCOCCOCCOCCOCCOC
InChI 
InChI=1S/C15H32O6/c1-3-4-5-17-8-9-19-12-13-21-15-14-20-11-10-18-7-6-16-2/h3-15H2,1-2H3
InChIKey 
XAVVOOLDPSCTST-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
PG5
Homolog
A0A5P8YIA2

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_05529.

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)