Ligand profile

ZINC71418197

Virtual-screening candidate from ZINC.

Bound to: VK055_0054 — trehalose-phosphatase

Via homolog UniProt E1WGG9 Formula C₁₇H₃₀O₁₅
Tanimoto 0.64
Mol. weight 474.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71418197
UniProt (similar protein)
E1WGG9
Tanimoto
0.639
Target protein
VK055_0054

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 474.41 Da
LogP (Crippen) -6.93
H-bond donors 10
H-bond acceptors 15
TPSA 248.45 Ų
Rotatable bonds 7
Aromatic rings 0 / 3
Heavy atoms 32
Fraction sp³ C 1.00
Formula C₁₇H₃₀O₁₅

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 248.4
  • −1 ≤ LogP ≤ 5 -6.93
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 474.4
  • LogP ≤ 5 -6.93
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 248.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@@H]1O[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C17H30O15/c18-1-4-7(20)10(23)13(26)15(29-4)28-3-6-9(22)11(24)14(27)17(31-6)32-16-12(25)8(21)5(2-19)30-16/h4-27H,1-3H2/t4-,5+,6-,7+,8+,9-,10+,11+,12-,13-,14-,15+,16-,17-/m1/s1
InChIKey 
NCACGGFVNISZLP-AANGVPBZSA-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)