Ligand profile

B2A

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

Bound to: VK055_3681 — rhomboid family protease GlpG

Via homolog PDB 6xro UniProt P09391 Formula C₂H₈BNO₂
Mol. weight 88.90 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
B2A
PDB
6xro
UniProt (similar protein)
P09391
Target protein
VK055_3681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 88.90 Da
LogP (Crippen) -1.65
H-bond donors 3
H-bond acceptors 3
TPSA 66.48 Ų
Rotatable bonds 1
Aromatic rings 0 / 0
Heavy atoms 6
Fraction sp³ C 1.00
Formula C₂H₈BNO₂

Drug-likeness

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

Permeability proxy Check

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 66.5
  • −1 ≤ LogP ≤ 5 -1.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 88.9
  • LogP ≤ 5 -1.65
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 66.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
B([C@H](C)N)(O)O
InChI 
InChI=1S/C2H8BNO2/c1-2(4)3(5)6/h2,5-6H,4H2,1H3/t2-/m0/s1
InChIKey 
MEJXSZPJYPOEIL-REOHCLBHSA-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
PF01694

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_3681.

PDB 8

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)