Ligand profile

BUO

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

Bound to: KP13_03396 — 2,3-dihydro-2,3-dihydroxybenzoate dehydrogenase

Via homolog PDB 5ojg UniProt G5EGA6 Formula C₄H₆O₂
Mol. weight 86.09 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
BUO
PDB
5ojg
UniProt (similar protein)
G5EGA6
Target protein
KP13_03396

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 86.09 Da
LogP (Crippen) 0.16
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 1
Aromatic rings 0 / 0
Heavy atoms 6
Fraction sp³ C 0.50
Formula C₄H₆O₂

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 34.1
  • −1 ≤ LogP ≤ 5 0.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 86.1
  • LogP ≤ 5 0.16
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 34.1
PAINS Alert

Matches PAINS filter: imine_one_A(321). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)C(=O)C
InChI 
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
InChIKey 
QSJXEFYPDANLFS-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
PF13561

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03396.

PDB 6

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)