Ligand profile

GJB

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

Bound to: KP13_03797 — Glucose-1-phosphate thymidylyltransferase in cps region

Via homolog PDB 4b4b UniProt Q9HU22 Formula C₁₂H₁₂N₂O₃
Mol. weight 232.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
GJB
PDB
4b4b
UniProt (similar protein)
Q9HU22
Target protein
KP13_03797

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 232.24 Da
LogP (Crippen) 0.70
H-bond donors 1
H-bond acceptors 3
TPSA 66.48 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 17
Fraction sp³ C 0.25
Formula C₁₂H₁₂N₂O₃

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 66.5
  • −1 ≤ LogP ≤ 5 0.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 232.2
  • LogP ≤ 5 0.70
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 66.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)CCN2C(=O)CC(=O)NC2=O
InChI 
InChI=1S/C12H12N2O3/c15-10-8-11(16)14(12(17)13-10)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,15,17)
InChIKey 
MHIKXQXNKSZIGX-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
PF00483

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_03797.

PDB 30

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)