Ligand profile

ZINC95100045

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q7SIG4 Formula C₁₁H₂₅O₆P
Tanimoto 0.52
Mol. weight 284.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95100045
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 284.29 Da
LogP (Crippen) 1.93
H-bond donors 0
H-bond acceptors 6
TPSA 63.22 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 1.00
Formula C₁₁H₂₅O₆P

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 63.2
  • −1 ≤ LogP ≤ 5 1.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 284.3
  • LogP ≤ 5 1.93
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 63.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOP(=O)(CCOCCOCCOC)OCC
InChI 
InChI=1S/C11H25O6P/c1-4-16-18(12,17-5-2)11-10-15-9-8-14-7-6-13-3/h4-11H2,1-3H3
InChIKey 
DTJZSPGSMWONOZ-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)