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 13 hits for monomerid = 10849   

TargetAdenosine receptor A2a(Rattus norvegicus (rat))
North-West University

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 A1(Rattus norvegicus (rat))
North-West University

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  2.60E+4nMAssay Description:Displacement of [3H]DPCPX from adenosine receptor A1 in rat brain membraneMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A1(Rattus norvegicus (rat))
North-West University

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]R-PIA from adenosine receptor A1 in rat brain cerebral cortical membranesMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A1(Rattus norvegicus (rat))
North-West University

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]R-PIA from adenosine receptor A1 in rat brain cortical membraneMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
North-West University

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))
North-West University

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 A1(Rattus norvegicus (rat))
North-West University

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  4.39E+4nMAssay Description:Displacement of [3H]DPCPX from adenosine receptor A1 in rat brain membraneMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
North-West University

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(Rattus norvegicus (rat))
North-West University

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)
North-West University

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 A1(Rattus norvegicus (rat))
North-West University

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  5.50E+4nMAssay Description:Displacement of [3H]NECA from adenosine receptor A2a in rat striatial membraneMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A1(Rattus norvegicus (rat))
North-West University

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  5.50E+4nMAssay Description:Displacement of [3H]cyclohexyladenosine from adenosine receptor A1 in rat cerebral cortical membranesMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A1(Rattus norvegicus (rat))
North-West University

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  5.50E+4nMAssay Description:Binding affinity to Adenosine A1 receptor in rat brain tissue by radioligand displacement assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed