Ligand profile

4QT

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

Bound to: KP13_00083 — Transcriptional regulatory protein uhpA

Via homolog PDB 4zms UniProt Q8DNC2 Formula C₆H₄Br₃NO₄
Mol. weight 393.81 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
4QT
PDB
4zms
UniProt (similar protein)
Q8DNC2
Target protein
KP13_00083

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 393.81 Da
LogP (Crippen) 3.26
H-bond donors 3
H-bond acceptors 5
TPSA 84.94 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.00
Formula C₆H₄Br₃NO₄

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 84.9
  • −1 ≤ LogP ≤ 5 3.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 393.8
  • LogP ≤ 5 3.26
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 84.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1(c(c(c(c(c1Br)OO)Br)OO)Br)N
InChI 
InChI=1S/C6H4Br3NO4/c7-1-4(10)2(8)6(14-12)3(9)5(1)13-11/h11-12H,10H2
InChIKey 
LZZXDGTUENOCKF-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
PF00072' 'PF00196

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_00083.

PDB 3

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)