Ligand profile

BXA

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_3475 — voltage gated chloride channel family protein

Via homolog PDB 6adc UniProt P37019 Formula C₂H₃BrO₂
Mol. weight 138.95 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BXA
PDB
6adc
UniProt (similar protein)
P37019
Target protein
VK055_3475

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 138.95 Da
LogP (Crippen) 0.47
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 1
Aromatic rings 0 / 0
Heavy atoms 5
Fraction sp³ C 0.50
Formula C₂H₃BrO₂

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 37.3
  • −1 ≤ LogP ≤ 5 0.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 138.9
  • LogP ≤ 5 0.47
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(C(=O)O)Br
InChI 
InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)
InChIKey 
KDPAWGWELVVRCH-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00654

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_3475.

PDB 2

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

Ligand PDB entry

ZINC 46

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

Compound Similarity (Tanimoto)