Ligand profile

ZINC5297554

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8T0W7 Formula C₁₆H₃₅NO₃
Tanimoto 0.50
Mol. weight 289.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5297554
UniProt (similar protein)
Q8T0W7
Tanimoto
0.500
Target protein
VK055_4152

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 289.46 Da
LogP (Crippen) 2.16
H-bond donors 3
H-bond acceptors 4
TPSA 63.93 Ų
Rotatable bonds 14
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 1.00
Formula C₁₆H₃₅NO₃

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 63.9
  • −1 ≤ LogP ≤ 5 2.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 289.5
  • LogP ≤ 5 2.16
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 63.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCN(CCCCCC)C(CO)(CO)CO
InChI 
InChI=1S/C16H35NO3/c1-3-5-7-9-11-17(12-10-8-6-4-2)16(13-18,14-19)15-20/h18-20H,3-15H2,1-2H3
InChIKey 
IOFZZVMTSGENRE-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
BTB
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)