Ligand profile

ZINC96295928

Virtual-screening candidate from ZINC.

Bound to: VK055_0054 — trehalose-phosphatase

Via homolog UniProt E1WGG9 Formula C₁₆H₂₈O₁₂
Tanimoto 0.59
Mol. weight 412.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96295928
UniProt (similar protein)
E1WGG9
Tanimoto
0.585
Target protein
VK055_0054

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 412.39 Da
LogP (Crippen) -4.19
H-bond donors 7
H-bond acceptors 12
TPSA 195.60 Ų
Rotatable bonds 6
Aromatic rings 0 / 2
Heavy atoms 28
Fraction sp³ C 0.94
Formula C₁₆H₂₈O₁₂

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 -4.19
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 412.4
  • LogP ≤ 5 -4.19
  • 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 
CC(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/C16H28O12/c1-5(2)14(24)25-4-7-9(19)11(21)13(23)16(27-7)28-15-12(22)10(20)8(18)6(3-17)26-15/h5-13,15-23H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,15-,16-/m1/s1
InChIKey 
FUUXIPLOLSVADM-MMEOWKKZSA-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)