Ligand profile

ZINC38824035

Virtual-screening candidate from ZINC.

Bound to: VK055_0054 — trehalose-phosphatase

Via homolog UniProt E1WGG9 Formula C₁₈H₂₈O₇
Tanimoto 0.55
Mol. weight 356.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38824035
UniProt (similar protein)
E1WGG9
Tanimoto
0.545
Target protein
VK055_0054

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 356.42 Da
LogP (Crippen) 0.82
H-bond donors 4
H-bond acceptors 7
TPSA 108.61 Ų
Rotatable bonds 9
Aromatic rings 1 / 2
Heavy atoms 25
Fraction sp³ C 0.67
Formula C₁₈H₂₈O₇

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 108.6
  • −1 ≤ LogP ≤ 5 0.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 356.4
  • LogP ≤ 5 0.82
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 108.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCOc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChI 
InChI=1S/C18H28O7/c1-2-3-4-5-10-23-12-6-8-13(9-7-12)24-18-17(22)16(21)15(20)14(11-19)25-18/h6-9,14-22H,2-5,10-11H2,1H3/t14-,15-,16+,17-,18-/m1/s1
InChIKey 
LVAOZUORXSNKMB-UYTYNIKBSA-N

Provenance

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

Method
LigQ nearest_k
Query
OGS
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)