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
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 10849   

TargetAdenosine receptor A3(Homo sapiens (Human))
Jagiellonian University Medical College

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
TargetAdenosine receptor A1(Rattus norvegicus (rat))
Jagiellonian University Medical College

Curated by ChEMBL
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(Rattus norvegicus (rat))
Jagiellonian University Medical College

Curated by ChEMBL
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(Homo sapiens (Human))
Jagiellonian University Medical College

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(Homo sapiens (Human))
Jagiellonian University Medical College

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))
Jagiellonian University Medical College

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(Rattus norvegicus (rat))
Jagiellonian University Medical College

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))
Jagiellonian University Medical College

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))
Jagiellonian University Medical College

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 A2b(Homo sapiens (Human))
Jagiellonian University Medical College

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 A1(Rattus norvegicus (rat))
Jagiellonian University Medical College

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 cortical membranesMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A1(Homo sapiens (Human))
Jagiellonian University Medical College

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 recombinant human adenosine A1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetAdenosine receptor A1(Homo sapiens (Human))
Jagiellonian University Medical College

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 recombinant adenosine A1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetAdenosine receptor A3(Homo sapiens (Human))
Jagiellonian University Medical College

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]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed