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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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 46 hits for monomerid = 10849   

TargetAdenosine receptor A2a(Homo sapiens (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(Rattus norvegicus (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 A2a(Homo sapiens (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 A2a(Homo sapiens (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 A2a(Homo sapiens (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 A2a(Rattus norvegicus (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 A2a(Homo sapiens (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(Homo sapiens (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 A2a(Rattus norvegicus (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(Rattus norvegicus (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(Rattus norvegicus (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(Rattus norvegicus (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 A2a(Homo sapiens (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(Homo sapiens (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(Homo sapiens (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(Homo sapiens (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(Homo sapiens (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(Homo sapiens (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(Homo sapiens (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(Homo sapiens (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
TargetAdenosine receptor A2a(Homo sapiens (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 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 A2a(Homo sapiens (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 2A receptorMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (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 adenosine A2A receptor (unknown origin)More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
Institut FüR Biowissenschaften

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  2.87E+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 A2a(Rattus norvegicus (rat))
Institut FüR Biowissenschaften

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))
Institut FüR Biowissenschaften

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))
Institut FüR Biowissenschaften

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 striatal membraneMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
Institut FüR Biowissenschaften

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 striatal membraneMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
Institut FüR Biowissenschaften

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 A2a(Rattus norvegicus (rat))
Institut FüR Biowissenschaften

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]CCPA from rat adenosine A2a receptorMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
Institut FüR Biowissenschaften

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 A2a(Rattus norvegicus (rat))
Institut FüR Biowissenschaften

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  3.28E+4nMAssay Description:Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membraneMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
Institut FüR Biowissenschaften

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  4.30E+4nMAssay Description:Displacement of [3H]NECA from adenosine receptor A2a in rat brain striatal membraneMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
Institut FüR Biowissenschaften

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  4.30E+4nMAssay Description:Displacement of [3H]NECA from adenosine receptor A2A in rat striatal membranesMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
Institut FüR Biowissenschaften

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 A2a(Rattus norvegicus (rat))
Institut FüR Biowissenschaften

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 A2a(Rattus norvegicus (rat))
Institut FüR Biowissenschaften

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  4.72E+4nMAssay Description:Displacement of [3H]CGS21680 from adenosine receptor A2a in rat brain striatal membraneMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
Heptares Therapeutics

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  4.80E+4nMAssay Description:Affinity to A2 adenosine receptor was measured by the displacement of [3H]-CGS- 21680 in bovine brain striatal membraneMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
Institut FüR Biowissenschaften

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  4.80E+4nMAssay Description:Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membraneMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(GUINEA PIG)
TBA

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  5.00E+4nMAssay Description:Compound was evaluated for its ability to antagonise cyclic [3H]-AMP accumulation in [3H]-adenine-labeled guinea pig cerebral cortical slices.More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
Institut FüR Biowissenschaften

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  5.00E+4nMAssay Description:Binding affinity to Adenosine A2A receptor in rat brain tissue by radioligand displacement assayMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(GUINEA PIG)
TBA

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  5.00E+4nMAssay Description:Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices (elicited by 15 uM 2-chloroadenosine at adenosine A2 receptor)More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(GUINEA PIG)
TBA

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  5.00E+4nMAssay Description:Antagonist activity at adenosine receptor A2A in [3H]-adenine-labeled guinea pig cerebral cortical slices assessed as inhibition of 2-chloroadenosine...More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(GUINEA PIG)
TBA

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  8.00E+4nMAssay Description:Antagonist binding of N6-cyclohexyl-[3H]-adenosine to guinea pig brainMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
Heptares Therapeutics

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKd:  5.51E+3nMAssay Description:Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance...More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
Heptares Therapeutics

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataIC50:  9.60E+3nMAssay Description:Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coliMore data for this Ligand-Target Pair