Ligand name: THEOBROMINE
PDB ligand accession: 37T
DrugBank: DB01412
PubChem: 5429
ChEMBL: CHEMBL1114
InChI Key: YAPQBXQYLJRXSA-UHFFFAOYSA-N
SMILES: Cn1cnc2c1C(=O)NC(=O)N2C
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organoheterocyclic compounds
    • Class: Imidazopyrimidines
      • Subclass: Purines and purine derivatives

List of PDB structures and/or AlphaFold models with target protein A4GE70

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
2EFJ	Download	Experimental	e2efjA1	Rossmann-like	LigPlot