BDBM10849 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione::1,3,7-trimethyl-3,7-dihydropurine-2,6-dione::CHEMBL113::Caffeine (1,3,7-trimethylxanthine)::caffeine

SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12

InChI Key InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N

Data  156 KI  44 IC50  3 Kd  2 EC50

PDB links: 54 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 4 hits for monomerid = 10849   

TargetAdenosine receptor A2a/A2b(Rattus norvegicus)
Kyowa Hakko Kogyo

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  2.70E+4nMAssay Description:Binding affinity against adenosine A2 receptor using N-[3H]-ethyladenosin-5''-uronamide as radioligand in rat striatal membranes.More data for this Ligand-Target Pair
TargetAdenosine receptor A1(Rattus norvegicus (rat))
Kyowa Hakko Kogyo

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  2.91E+4nMAssay Description:Binding affinity against adenosine A1 receptor using N6-[3H]-cyclohexyladenosinene in rat whole brain membranesMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2a/A2b(Rattus norvegicus)
Kyowa Hakko Kogyo

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  4.81E+4nMAssay Description:Binding affinity against adenosine A2 receptor using N-[3H]-ethyl adenosine-5-uronamide in rat striatal membranesMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(GUINEA PIG)
Kyowa Hakko Kogyo

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  1.00E+5nMAssay Description:Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranesMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed