Ligand profile

ZINC1693894

Virtual-screening candidate from ZINC.

Bound to: KP13_05087 — Acetyl-CoA acetyltransferase

Via homolog UniProt Q88N39 Formula C₁₄H₂₈O
Tanimoto 0.94
Mol. weight 212.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1693894
UniProt (similar protein)
Q88N39
Tanimoto
0.938
Target protein
KP13_05087

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 212.38 Da
LogP (Crippen) 4.89
H-bond donors 0
H-bond acceptors 1
TPSA 17.07 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.93
Formula C₁₄H₂₈O

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 17.1
  • −1 ≤ LogP ≤ 5 4.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 212.4
  • LogP ≤ 5 4.89
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 17.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCC=O
InChI 
InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3
InChIKey 
UHUFTBALEZWWIH-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
O8Y
Homolog
Q88N39

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_05087.

PDB 11

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)