Ligand profile

ZINC39238166

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8T0W7 Formula C₁₅H₁₃N
Tanimoto 0.64
Mol. weight 207.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39238166
UniProt (similar protein)
Q8T0W7
Tanimoto
0.640
Target protein
VK055_4152

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 207.28 Da
LogP (Crippen) 4.22
H-bond donors 1
H-bond acceptors 1
TPSA 12.03 Ų
Rotatable bonds 0
Aromatic rings 2 / 3
Heavy atoms 16
Fraction sp³ C 0.07
Formula C₁₅H₁₃N

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 12.0
  • −1 ≤ LogP ≤ 5 4.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 207.3
  • LogP ≤ 5 4.22
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 12.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc2c(c1)C=Cc1ccccc1N2
InChI 
InChI=1S/C15H13N/c1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)16-15/h2-10,16H,1H3
InChIKey 
KBHZSHJGMSCTKN-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
ONB
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)