Ligand profile

14J

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

Bound to: KP13_01352 — Elongation factor Tu

Via homolog PDB 4h9g UniProt P60338 Formula C₅H₃BrO₃
Mol. weight 190.98 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
14J
PDB
4h9g
UniProt (similar protein)
P60338
Target protein
KP13_01352

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 190.98 Da
LogP (Crippen) 1.74
H-bond donors 1
H-bond acceptors 2
TPSA 50.44 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 9
Fraction sp³ C 0.00
Formula C₅H₃BrO₃

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 50.4
  • −1 ≤ LogP ≤ 5 1.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 191.0
  • LogP ≤ 5 1.74
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 50.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(oc1C(=O)O)Br
InChI 
InChI=1S/C5H3BrO3/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
InChIKey 
YVTQHZDUDUCGRD-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
PF03144

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_01352.

PDB 19

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)