Ligand name: CAFFEINE
PDB ligand accession: CFF
DrugBank: DB00201
PubChem: 2519
ChEMBL: CHEMBL113
InChI Key: RYYVLZVUVIJVGH-UHFFFAOYSA-N
SMILES: Cn1cnc2c1C(=O)N(C(=O)N2C)C

ClassyFire chemical classification:

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

List of proteins that are targets for DB00201

#	DrugDomain Data	UniProt Accession	Protein name	Drug Action	Affinity data
1	P00489_CFF	P00489	Glycogen phosphorylase, muscle	n/a	IC50(nM) = 74900.0
2	P08684_CFF	P08684	Cytochrome P450 3A4	n/a
3	Q8WS26_CFF	Q8WS26	Farnesyl diphosphate synthase	n/a
4	P30542_CFF	P30542	Adenosine receptor A1	antagonist	Ki(nM) = 10000.0 IC50(nM) = 10700.0 Kd(nM) = 45000.0
5	Q8A5J2_CFF	Q8A5J2	Ryanodine receptor	n/a
6	P42338_CFF	P42338	Phosphatidylinositol 4,5-bisphosphate 3-kinase	inhibitor
7	P06737_CFF	P06737	Glycogen phosphorylase, liver	n/a
8	P0DTD1_CFF	P0DTD1	Replicase polyprotein 1ab	n/a
9	Q873X9_CFF	Q873X9	Endochitinase B1 (EC	n/a	IC50(nM) = 469000.0
10	P0DMS8_CFF	P0DMS8	Adenosine receptor A3	antagonist	Ki(nM) = 13300.0 IC50(nM) = 13300.0
11	P29274_CFF	P29274	Adenosine receptor A2a	antagonist	Ki(nM) = 5011.87 IC50(nM) = 9600.0 Kd(nM) = 5510.0
12	P42336_CFF	P42336	Phosphatidylinositol 4,5-bisphosphate 3-kinase	inhibitor
13	P11838_CFF	P11838	Endothiapepsin (EC 3.4.23.22)	n/a
14	P21589_CFF	P21589	5'-nucleotidase (5'-NT) (EC	inhibitor
15	P29275_CFF	P29275	Adenosine receptor A2b	antagonist	Ki(nM) = 10000.0 IC50(nM) = 10400.0
16	Q6P988_CFF	Q6P988	Palmitoleoyl-protein carboxylesterase NOTUM	n/a	IC50(nM) = 18600.0 Kd(nM) = 85000.0 EC50(nM) = 45800.0
17	O00329_CFF	O00329	Phosphatidylinositol 4,5-bisphosphate 3-kinase	inhibitor
18	A9LI60_CFF	A9LI60	chitinase (EC 3.2.1.14)	n/a
19	H9N289_CFF	H9N289	Methylxanthine N1-demethylase NdmA	n/a
20	Q07343_CFF	Q07343	3',5'-cyclic-AMP phosphodiesterase 4B	inhibitor
21	P11716_CFF	P11716	Ryanodine receptor 1	n/a