Ligand profile

ZINC4353164

Virtual-screening candidate from ZINC.

Bound to: VK055_2843 — ytfQ

Via homolog UniProt P39325 Formula C₈H₁₆O₇
Tanimoto 0.55
Mol. weight 224.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4353164
UniProt (similar protein)
P39325
Tanimoto
0.548
Target protein
VK055_2843

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 224.21 Da
LogP (Crippen) -3.21
H-bond donors 5
H-bond acceptors 7
TPSA 119.61 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 1.00
Formula C₈H₁₆O₇

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 119.6
  • −1 ≤ LogP ≤ 5 -3.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 224.2
  • LogP ≤ 5 -3.21
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 119.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CO[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C8H16O7/c1-14-8-6(13)4(11)5(12)7(15-8)3(10)2-9/h3-13H,2H2,1H3/t3-,4-,5+,6+,7+,8+/m1/s1
InChIKey 
GJUAFBSAJCBGRU-LVTNRUAJSA-N

Provenance

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

Method
LigQ sequence
Query
GZL
Homolog
P39325

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_2843.

PDB 4

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)