Ligand profile

QDO

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

Bound to: KP13_02059 — putative peroxiredoxin

Via homolog PDB 4kw6 UniProt J7HJM3 Formula C₁₀H₈Br₂N₂O₂
Mol. weight 347.99 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
QDO
PDB
4kw6
UniProt (similar protein)
J7HJM3
Target protein
KP13_02059

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 347.99 Da
LogP (Crippen) 1.90
H-bond donors 0
H-bond acceptors 2
TPSA 53.88 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.20
Formula C₁₀H₈Br₂N₂O₂

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 53.9
  • −1 ≤ LogP ≤ 5 1.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 348.0
  • LogP ≤ 5 1.90
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 53.9
PAINS Alert

Matches PAINS filter: het_pyridiniums_A(39). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2c(c1)[n+](c(c([n+]2[O-])CBr)CBr)[O-]
InChI 
InChI=1S/C10H8Br2N2O2/c11-5-9-10(6-12)14(16)8-4-2-1-3-7(8)13(9)15/h1-4H,5-6H2
InChIKey 
DQKNFTLRMZOAMG-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
PF00578' 'PF10417

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_02059.

PDB 4

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)