Ligand profile

ZINC100545802

Virtual-screening candidate from ZINC.

Bound to: VK055_0054 — trehalose-phosphatase

Via homolog UniProt E1WGG9 Formula C₁₂H₂₂O₁₁
Tanimoto 0.56
Mol. weight 342.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100545802
UniProt (similar protein)
E1WGG9
Tanimoto
0.556
Target protein
VK055_0054

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 342.30 Da
LogP (Crippen) -6.01
H-bond donors 9
H-bond acceptors 11
TPSA 200.53 Ų
Rotatable bonds 3
Aromatic rings 0 / 2
Heavy atoms 23
Fraction sp³ C 1.00
Formula C₁₂H₂₂O₁₁

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 200.5
  • −1 ≤ LogP ≤ 5 -6.01
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 342.3
  • LogP ≤ 5 -6.01
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 200.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1
InChIKey 
VCWMRQDBPZKXKG-BJBMSVMHSA-N

Provenance

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

Method
LigQ nearest_k
Query
T6S
Homolog
E1WGG9

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_0054.

PDB 3

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)