Ligand profile

ZINC82046959

Virtual-screening candidate from ZINC.

Bound to: VK055_2843 — ytfQ

Via homolog UniProt P39325 Formula C₁₀H₂₀O₁₀
Tanimoto 0.57
Mol. weight 300.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC82046959
UniProt (similar protein)
P39325
Tanimoto
0.567
Target protein
VK055_2843

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 300.26 Da
LogP (Crippen) -5.78
H-bond donors 9
H-bond acceptors 10
TPSA 191.30 Ų
Rotatable bonds 5
Aromatic rings 0 / 1
Heavy atoms 20
Fraction sp³ C 1.00
Formula C₁₀H₂₀O₁₀

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 191.3
  • −1 ≤ LogP ≤ 5 -5.78
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 300.3
  • LogP ≤ 5 -5.78
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 191.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C10H20O10/c11-1-2(12)3(13)4(14)6(16)9-7(17)5(15)8(18)10(19)20-9/h2-19H,1H2/t2-,3+,4-,5+,6-,7+,8+,9-,10+/m1/s1
InChIKey 
GFZAAVRPJUGYBN-ZNOJDRQYSA-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)