BDBM50014260 3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione::3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione::3,7-dimethylpurine-2,6-dione::3,7-dimethylxanthine::CHEMBL1114::Theobromin::theobromine

SMILES Cn1cnc2n(C)c(=O)[nH]c(=O)c12

InChI Key InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N

Data  13 KI  5 IC50

PDB links: 4 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50014260   

TargetAdenosine receptor A1(Rattus norvegicus (rat))
Pharmazeutische Chemie

Curated by ChEMBL
LigandPNGBDBM50014260(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Affinity DataKi:  1.05E+5nMAssay Description:Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]-N6-R-phenylisopropyladenosine (R-PIA) as radioligandMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed