Ligand profile

ZINC114003466

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8T0W7 Formula C₁₅H₁₃N
Tanimoto 0.52
Mol. weight 207.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC114003466
UniProt (similar protein)
Q8T0W7
Tanimoto
0.520
Target protein
VK055_4152

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 207.28 Da
LogP (Crippen) 3.78
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 3.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 207.3
  • LogP ≤ 5 3.78
  • 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 
C1=Cc2ccccc2NCc2ccccc21
InChI 
InChI=1S/C15H13N/c1-2-7-14-11-16-15-8-4-3-6-13(15)10-9-12(14)5-1/h1-10,16H,11H2
InChIKey 
ROKWPTFIJIFMGL-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)