Ligand profile

ZINC77257636

Virtual-screening candidate from ZINC.

Bound to: VK055_0054 — trehalose-phosphatase

Via homolog UniProt E1WGG9 Formula C₁₇H₂₈O₁₂
Tanimoto 0.55
Mol. weight 424.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC77257636
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 424.40 Da
LogP (Crippen) -3.88
H-bond donors 7
H-bond acceptors 12
TPSA 195.60 Ų
Rotatable bonds 6
Aromatic rings 0 / 2
Heavy atoms 29
Fraction sp³ C 0.82
Formula C₁₇H₂₈O₁₂

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 195.6
  • −1 ≤ LogP ≤ 5 -3.88
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 424.4
  • LogP ≤ 5 -3.88
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 195.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C=C(\C)C(=O)OC[C@@H]1O[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C17H28O12/c1-3-6(2)15(25)26-5-8-10(20)12(22)14(24)17(28-8)29-16-13(23)11(21)9(19)7(4-18)27-16/h3,7-14,16-24H,4-5H2,1-2H3/b6-3+/t7-,8-,9+,10+,11+,12-,13+,14-,16+,17-/m0/s1
InChIKey 
ZMIQCOSRPMWYLS-CXLXRZMYSA-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)