Ligand profile

ZINC31771707

Virtual-screening candidate from ZINC.

Bound to: VK055_2873 — L-xylulose 5-phosphate 3-epimerase

Via homolog UniProt A0A172U6X0 Formula C₁₀H₁₉NO₆
Tanimoto 0.54
Mol. weight 249.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC31771707
UniProt (similar protein)
A0A172U6X0
Tanimoto
0.543
Target protein
VK055_2873

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 249.26 Da
LogP (Crippen) -2.88
H-bond donors 4
H-bond acceptors 7
TPSA 102.62 Ų
Rotatable bonds 2
Aromatic rings 0 / 2
Heavy atoms 17
Fraction sp³ C 1.00
Formula C₁₀H₁₉NO₆

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 102.6
  • −1 ≤ LogP ≤ 5 -2.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 249.3
  • LogP ≤ 5 -2.88
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 102.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O[C@H]1[C@H](O)[C@H](O)CO[C@]1(O)CN1CCOCC1
InChI 
InChI=1S/C10H19NO6/c12-7-5-17-10(15,9(14)8(7)13)6-11-1-3-16-4-2-11/h7-9,12-15H,1-6H2/t7-,8-,9+,10-/m1/s1
InChIKey 
ATMWVQZPUIFAQM-DOLQZWNJSA-N

Provenance

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

Method
LigQ nearest_k
Query
FZU
Homolog
A0A172U6X0

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_2873.

PDB 5

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

Ligand PDB entry

ZINC 48

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

Compound Similarity (Tanimoto)