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
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 43 hits for monomerid = 10849   

TargetAdenosine receptor A1(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi: >1.00E+4nMAssay Description:Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 90 mins by liquid scintillation counting ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetAdenosine receptor A1(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi: >1.00E+4nMAssay Description:Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting methodMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A1(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  1.07E+4nMAssay Description:Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetAdenosine receptor A3(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi: >1.33E+4nMAssay Description:Displacement of [3H]PSB-11 from recombinant human adenosine A3 receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A3(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  1.33E+4nMAssay Description:Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membraneMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A3(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  1.33E+4nMAssay Description:Binding affinity to human adenosine A3 receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A3(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  1.33E+4nMAssay Description:Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cell membranes incubated for 60 mins by radioligand competition assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A3(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  1.33E+4nMAssay Description:Binding affinity against human recombinant Adenosine A3 receptor stably expressed in HEK293 cells by displacing [125I]AB-MECA radioligandMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A3(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  1.33E+4nMAssay Description:Displacement of [3H]PSB-11 from human adenosine A3 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 A2a(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  2.34E+4nMAssay Description:Displacement of [3H]DPCPX from recombinant human adenosine A2A receptorMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  2.34E+4nMAssay Description:Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  2.34E+4nMAssay Description:Binding affinity to human adenosine A2A receptorMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  2.34E+4nMAssay Description:Displacement of [3H]MSX from human A2A receptorMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  2.34E+4nMAssay Description:Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assayMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  2.35E+4nMAssay Description:Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane by liquid scintillation countingMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  2.87E+4nMAssay Description:Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting methodMore data for this Ligand-Target Pair
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 A2a(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  3.25E+4nMAssay Description:Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatumMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  3.25E+4nMAssay Description:Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membraneMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  3.25E+4nMAssay Description:Displacement of [3H]MSX-2 from A2A receptor in rat brain striatal membrane by liquid scintillation countingMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  3.25E+4nMAssay Description:Displacement of [3H]MSX from rat A1 receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  3.25E+4nMAssay Description:Binding affinity to rat adenosine A2A receptorMore data for this Ligand-Target Pair
TargetAdenosine receptor A2b(Homo sapiens (Human))
University Of Bonn

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))
University Of Bonn

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))
University Of Bonn

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))
University Of Bonn

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))
University Of Bonn

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 A1(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  4.10E+4nMAssay Description:Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A1(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  4.10E+4nMAssay Description:Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membraneMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A1(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  4.10E+4nMAssay Description:Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membraneMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A1(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  4.10E+4nMAssay Description:Displacement of [3H]CCPA from rat A1 receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A1(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  4.10E+4nMAssay Description:Binding affinity to rat adenosine A1 receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A1(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  4.10E+4nMAssay Description:Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortexMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  4.30E+4nMAssay Description:Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membraneMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  4.49E+4nMAssay Description:Binding affinity to human adenosine A1 receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetAdenosine receptor A1(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  4.49E+4nMAssay Description:Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetAdenosine receptor A1(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  4.49E+4nMAssay Description:Displacement of [3H]CCPA from human A1 receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetAdenosine receptor A2a(Rattus norvegicus (rat))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  4.50E+4nMAssay Description:Displacement of [3H]MSX2 from adenosine receptor A2A in rat brain striatum membranes incubated for 30 mins by radioligand competition assayMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(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: >1.00E+5nMAssay Description:Displacement of [3H]NECA from rat adenosine receptor A3 expressed in CHO cell membranes incubated for 60 mins by radioligand competition assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A3(Homo sapiens (Human))
University of Bonn

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 to human adenosine A3 receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAmine oxidase [flavin-containing] A(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataIC50: >5.00E+4nMAssay Description:Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAmine oxidase [flavin-containing] B(Homo sapiens (Human))
University of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataIC50: >5.00E+4nMAssay Description:Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed