Ligand profile

ZINC258818797

Virtual-screening candidate from ZINC.

Bound to: VK055_3487 — SMP-30/Gluconolaconase/LRE-like region family protein

Via homolog UniProt Q7SIG4 Formula C₁₅H₃₃O₈P
Tanimoto 0.52
Mol. weight 372.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC258818797
UniProt (similar protein)
Q7SIG4
Tanimoto
0.520
Target protein
VK055_3487

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 372.40 Da
LogP (Crippen) 1.97
H-bond donors 0
H-bond acceptors 8
TPSA 81.68 Ų
Rotatable bonds 19
Aromatic rings 0 / 0
Heavy atoms 24
Fraction sp³ C 1.00
Formula C₁₅H₃₃O₈P

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 81.7
  • −1 ≤ LogP ≤ 5 1.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 372.4
  • LogP ≤ 5 1.97
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 19
  • TPSA ≤ 140 Ų 81.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOP(=O)(CCOCCOCCOCCOCCOC)OCC
InChI 
InChI=1S/C15H33O8P/c1-4-22-24(16,23-5-2)15-14-21-13-12-20-11-10-19-9-8-18-7-6-17-3/h4-15H2,1-3H3
InChIKey 
COMONJQWUBCUJE-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
ME2
Homolog
Q7SIG4

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_3487.

PDB 5

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)