Ligand profile

ZINC11802360

Virtual-screening candidate from ZINC.

Bound to: VK055_1953 — choline dehydrogenase

Via homolog UniProt O94219 Formula C₁₄H₁₂O₄
Tanimoto 0.87
Mol. weight 244.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC11802360
UniProt (similar protein)
O94219
Tanimoto
0.870
Target protein
VK055_1953

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 244.25 Da
LogP (Crippen) 3.19
H-bond donors 1
H-bond acceptors 3
TPSA 55.76 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.07
Formula C₁₄H₁₂O₄

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 55.8
  • −1 ≤ LogP ≤ 5 3.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 244.2
  • LogP ≤ 5 3.19
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 55.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(Oc2ccc(C(=O)O)cc2)cc1
InChI 
InChI=1S/C14H12O4/c1-17-11-6-8-13(9-7-11)18-12-4-2-10(3-5-12)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey 
COMKNVCMWUGEPO-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 VK055_1953.

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)