Ligand profile

ZINC62240763

Virtual-screening candidate from ZINC.

Bound to: VK055_4419 — phenolic acid decarboxylase subunit C

Via homolog UniProt A6T7M3 Formula C₁₈H₃₆O₂
Tanimoto 0.57
Mol. weight 284.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC62240763
UniProt (similar protein)
A6T7M3
Tanimoto
0.571
Target protein
VK055_4419

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 284.48 Da
LogP (Crippen) 4.99
H-bond donors 2
H-bond acceptors 2
TPSA 40.46 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.89
Formula C₁₈H₃₆O₂

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 40.5
  • −1 ≤ LogP ≤ 5 4.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 284.5
  • LogP ≤ 5 4.99
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 40.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCCCCCCCC/C=C\CCCCCCCCO
InChI 
InChI=1S/C18H36O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h1-2,19-20H,3-18H2/b2-1-
InChIKey 
XUSRQFSIUJWCKT-UPHRSURJSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
9JE
Homolog
A6T7M3

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_4419.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 36

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)