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

ClassyFire chemical classification:

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

List of proteins that are targets for 37T

#	DrugDomain Data	UniProt Accession	Protein name	Drug Action	Affinity data
1	P30542_37T	P30542	Adenosine receptor A1	antagonist	Ki(nM) = 105000.0 IC50(nM) = 105000.0
2	P29274_37T	P29274	Adenosine receptor A2a	antagonist	Ki(nM) = 10000.0 IC50(nM) = 250000.0
3	A4GE70_37T	A4GE70	3,7-dimethylxanthine N-methyltransferase (CcDXMT)	n/a
4	Q07343_37T	Q07343	3',5'-cyclic-AMP phosphodiesterase 4B	inhibitor
5	H9N289_37T	H9N289	Methylxanthine N1-demethylase NdmA	n/a
6	P25440_37T	P25440	Bromodomain-containing protein 2	n/a