Ligand profile

ZINC21981303

Virtual-screening candidate from ZINC.

Bound to: VK055_4152 — aryl-phospho-beta-D-glucosidase BglA

Via homolog UniProt Q8T0W7 Formula C₂₃H₂₉N₃O
Tanimoto 0.56
Mol. weight 363.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC21981303
UniProt (similar protein)
Q8T0W7
Tanimoto
0.558
Target protein
VK055_4152

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 363.51 Da
LogP (Crippen) 3.31
H-bond donors 1
H-bond acceptors 4
TPSA 29.95 Ų
Rotatable bonds 6
Aromatic rings 2 / 4
Heavy atoms 27
Fraction sp³ C 0.39
Formula C₂₃H₂₉N₃O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 30.0
  • −1 ≤ LogP ≤ 5 3.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 363.5
  • LogP ≤ 5 3.31
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 30.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChI 
InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2
InChIKey 
YNZFUWZUGRBMHL-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
GOI
Homolog
Q8T0W7

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_4152.

PDB 12

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 14

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)