Ligand profile

ZINC1675842

Virtual-screening candidate from ZINC.

Bound to: KP13_03430 — Choline dehydrogenase

Via homolog UniProt O94219 Formula C₁₄H₁₂O₅S
Tanimoto 0.74
Mol. weight 292.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1675842
UniProt (similar protein)
O94219
Tanimoto
0.741
Target protein
KP13_03430

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 292.31 Da
LogP (Crippen) 2.23
H-bond donors 1
H-bond acceptors 4
TPSA 80.67 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.07
Formula C₁₄H₁₂O₅S

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 80.7
  • −1 ≤ LogP ≤ 5 2.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 292.3
  • LogP ≤ 5 2.23
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 80.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChI 
InChI=1S/C14H12O5S/c1-19-11-4-8-13(9-5-11)20(17,18)12-6-2-10(3-7-12)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey 
VVTQUYHSQKTELO-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
ANN
Homolog
O94219

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)