Ligand profile

ZINC199775419

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0A172U6X0 Formula C₉H₁₇NO₇
Tanimoto 0.52
Mol. weight 251.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC199775419
UniProt (similar protein)
A0A172U6X0
Tanimoto
0.516
Target protein
VK055_2873

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 251.24 Da
LogP (Crippen) -3.48
H-bond donors 5
H-bond acceptors 8
TPSA 150.31 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.78
Formula C₉H₁₇NO₇

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 150.3
  • −1 ≤ LogP ≤ 5 -3.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 251.2
  • LogP ≤ 5 -3.48
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 150.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](N)C(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChI 
InChI=1S/C9H17NO7/c1-4(10)9(16)17-3-6(13)8(15)7(14)5(12)2-11/h4-5,7-8,11-12,14-15H,2-3,10H2,1H3/t4-,5+,7+,8+/m0/s1
InChIKey 
FZMAYOQEOFYVTL-LRSZDJBLSA-N

Provenance

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

Method
LigQ nearest_k
Query
FUD
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)