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  49 IC50  3 Kd  3 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 19 hits for monomerid = 10849   

TargetAdenosine receptor A2b(Homo sapiens (Human))
Bayer Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  1.00E+4nMAssay Description:Inhibition of human A2B adenosine receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2b(Homo sapiens (Human))
Bayer Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  1.04E+4nMAssay Description:Binding affinity at human Adenosine A2B receptor expressed in HEK-293 cells, using [125I]-ABOPX as radioligandMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2b(Homo sapiens (Human))
Bayer Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  1.04E+4nMAssay Description:Antagonist activity against human adenosine A2B receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2b(Homo sapiens (Human))
Bayer Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  1.04E+4nMAssay Description:Displacement of [125I]I-ABOPX from human recombinant adenosine A2B receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2b(Homo sapiens (Human))
Bayer Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  2.05E+4nMAssay Description:Inhibition of human recombinant adenosine receptor A2bMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2b(Homo sapiens (Human))
Bayer Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  2.05E+4nMAssay Description:Inhibition of human adenosine 2B receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2b(Homo sapiens (Human))
Bayer Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  2.05E+4nMAssay Description:Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2b(Mus musculus)
University Of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  2.30E+4nMAssay Description:Displacement of [3H]PSB-603 from recombinant mouse adenosine A2B receptor expressed in CHO cell membranes after 75 mins by liquid scintillation count...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2b(Rattus norvegicus)
University Of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  3.00E+4nMAssay Description:Displacement of [3H]PSB-603 from recombinant rat adenosine A2B receptor expressed in CHO cell membranes after 75 mins by liquid scintillation countin...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2b(Homo sapiens (Human))
Bayer Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  3.38E+4nMAssay Description:Displacement of [3H]PSB-603 from human adenosine receptor A2B expressed in CHO cell membranes incubated for 75 mins by radioligand competition assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2b(Homo sapiens (Human))
Bayer Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  3.38E+4nMAssay Description:Antagonist activity at adenosine A2B receptor (unknown origin)More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetAdenosine receptor A2b(Homo sapiens (Human))
Bayer Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  3.38E+4nMAssay Description:Displacement of [125I]-ABOPX from human recombinant Adenosine A2B receptor expressed in HEK293 cells after 3 hrsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2b(Homo sapiens (Human))
Bayer Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  3.38E+4nMAssay Description:Displacement of [3H]PSB-603 from human A2B receptor expressed in CHO cell membraneMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2b(Homo sapiens (Human))
Bayer Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  3.38E+4nMAssay Description:Displacement of [3H]PSB603 from recombinant human adenosine A2b receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2b(Homo sapiens (Human))
Bayer Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  3.38E+4nMAssay Description:Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2b(Homo sapiens (Human))
Bayer Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  3.38E+4nMAssay Description:Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2b(Homo sapiens (Human))
Bayer Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  3.38E+4nMAssay Description:Binding affinity to human adenosine A2B receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2b(Homo sapiens (Human))
Bayer Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  3.38E+4nMAssay Description:Displacement of [3H]PSB-603 from human adenosine A2B receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2b(Homo sapiens (Human))
Bayer Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataIC50:  1.04E+4nMAssay Description:Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coliMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed