Ligand profile

ZINC5973005

Virtual-screening candidate from ZINC.

Bound to: KP13_03430 — Choline dehydrogenase

Via homolog UniProt A0A248QE08 Formula C₁₄H₂₆O₃
Tanimoto 0.85
Mol. weight 242.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5973005
UniProt (similar protein)
A0A248QE08
Tanimoto
0.850
Target protein
KP13_03430

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 242.36 Da
LogP (Crippen) 3.95
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.86
Formula C₁₄H₂₆O₃

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 54.4
  • −1 ≤ LogP ≤ 5 3.95
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 242.4
  • LogP ≤ 5 3.95
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCC(=O)CCCCCCC(=O)O
InChI 
InChI=1S/C14H26O3/c1-2-3-4-7-10-13(15)11-8-5-6-9-12-14(16)17/h2-12H2,1H3,(H,16,17)
InChIKey 
WVTQGCAFSDHWMP-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
PLM
Homolog
A0A248QE08

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_03430.

PDB 7

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)