Ligand profile

BTT

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

Bound to: KP13_03365 — putative biotin sulfoxide reductase

Via homolog PDB 4v4e UniProt P80563 Formula C₆H₆O₄
Mol. weight 142.11 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
BTT
PDB
4v4e
UniProt (similar protein)
P80563
Target protein
KP13_03365

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 142.11 Da
LogP (Crippen) 0.51
H-bond donors 4
H-bond acceptors 4
TPSA 80.92 Ų
Rotatable bonds 0
Aromatic rings 1 / 1
Heavy atoms 10
Fraction sp³ C 0.00
Formula C₆H₆O₄

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 80.9
  • −1 ≤ LogP ≤ 5 0.51
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 142.1
  • LogP ≤ 5 0.51
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 80.9
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1c(c(cc(c1O)O)O)O
InChI 
InChI=1S/C6H6O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7-10H
InChIKey 
UYQMSQMCIYSXOW-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
PF00384

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_03365.

PDB 12

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

Ligand PDB entry

ZINC 45

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

Compound Similarity (Tanimoto)