Ligand profile

ZINC16688007

Virtual-screening candidate from ZINC.

Bound to: VK055_3911 — luciferase oxidoreductase, group 1 family protein

Via homolog UniProt W8QCH3 Formula C₁₈H₃₈O₄S₄
Tanimoto 0.65
Mol. weight 446.77 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC16688007
UniProt (similar protein)
W8QCH3
Tanimoto
0.647
Target protein
VK055_3911

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 446.77 Da
LogP (Crippen) 4.03
H-bond donors 0
H-bond acceptors 8
TPSA 36.92 Ų
Rotatable bonds 23
Aromatic rings 0 / 0
Heavy atoms 26
Fraction sp³ C 1.00
Formula C₁₈H₃₈O₄S₄

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 36.9
  • −1 ≤ LogP ≤ 5 4.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 446.8
  • LogP ≤ 5 4.03
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 23
  • TPSA ≤ 140 Ų 36.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOCCOCCSCCSCCSCCSCCOCCOCC
InChI 
InChI=1S/C18H38O4S4/c1-3-19-5-7-21-9-11-23-13-15-25-17-18-26-16-14-24-12-10-22-8-6-20-4-2/h3-18H2,1-2H3
InChIKey 
REJFPJKZQFVLGO-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
P4G
Homolog
W8QCH3

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_3911.

PDB 1

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

Ligand PDB entry

ZINC 17

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

Compound Similarity (Tanimoto)