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: 56 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 211 hits for monomerid = 10849   

TargetAdenosine receptor A2a(Human)
Heptares Therapeutics

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  5.01E+3nMAssay Description:Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips b...More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Rat)
Institut FüR Biowissenschaften

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  9.40E+3nMAssay Description:Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membraneMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Bovine)
TBA

Curated by PDSP Ki Database
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2a(Human)
Heptares Therapeutics

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Rat)
Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
In DepthDetails PubMed
TargetAdenosine receptor A2a(Human)
Heptares Therapeutics

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Human)
Hokkaido University

Curated by PDSP Ki Database
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetAdenosine receptor A2a(Human)
Heptares Therapeutics

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Human)
Hokkaido University

Curated by PDSP Ki Database
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(Rat)
Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2b(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 A1(Rat)
Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database
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
TargetGuanine deaminase(Human)
The State University of New Jersey

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  1.02E+4nMAssay Description:Inhibition of GDA by colorimetric assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2b(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(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(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 A1(Human)
Hokkaido University

Curated by PDSP Ki Database
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  1.07E+4nMAssay Description:Antagonist activity at adenosine A1 receptor (unknown origin)More data for this Ligand-Target Pair
In DepthDetails PubMedDrugBank

TargetAdenosine receptor A1(Human)
Hokkaido University

Curated by PDSP Ki Database
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(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(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:Antagonist activity at adenosine A3 receptor (unknown origin)More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetAdenosine receptor A3(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(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(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(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(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 A3(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]PSB11 from recombinant human adenosine A3 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  1.50E+4nMAssay Description:Antagonist binding of 2-chloro-[3H]-adenosine to rat brainMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Rat)
Institut FüR Biowissenschaften

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  1.60E+4nMAssay Description:Ability to inhibit binding of [3H]-NECA to Adenosine A2A receptor in rat brain striatal membranesMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Rat)
Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  1.70E+4nMAssay Description:Displacement of [3H]CHA from adenosine A1 receptor in rat brain cortical membraneMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2a(Human)
Heptares Therapeutics

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  1.81E+4nMAssay Description:Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Human)
Heptares Therapeutics

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  1.81E+4nMAssay Description:Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells by scintillation countingMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Rat)
Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  1.88E+4nMAssay Description:Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membraneMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A1(Rat)
Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  1.88E+4nMAssay Description:Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membraneMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A1(Rat)
Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  1.88E+4nMAssay Description:Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membraneMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2b(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(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(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 A2a(Rat)
Institut FüR Biowissenschaften

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  2.20E+4nMAssay Description:Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Rat)
Institut FüR Biowissenschaften

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  2.20E+4nMAssay Description:Displacement of [3H]NECA from Sprague-Dawley rat adenosine A2A receptor by scintillation countingMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Rat)
Institut FüR Biowissenschaften

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  2.20E+4nMAssay Description:Displacement of N6-[3H]cyclohexyladenosine from adenosine receptor A1 in rat cerebral cortical membraneMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Rat)
Institut FüR Biowissenschaften

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  2.30E+4nMAssay Description:Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]-CGS-21,680More data for this Ligand-Target Pair
TargetAdenosine receptor A2b(Mouse)
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(Human)
Heptares Therapeutics

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 recombinant adenosine A2A receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Human)
Heptares Therapeutics

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  2.34E+4nMAssay Description:Inhibition of human recombinant adenosine receptor A2aMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Human)
Heptares Therapeutics

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(Human)
Heptares Therapeutics

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(Human)
Heptares Therapeutics

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(Human)
Heptares Therapeutics

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  2.34E+4nMAssay Description:Antagonist activity at human adenosine A2A receptor assessed as cAMP level by cell based assayMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Human)
Heptares Therapeutics

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 recombinant human adenosine A2a receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Human)
Heptares Therapeutics

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
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