BDBM50014260 3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione::3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione::3,7-dimethylpurine-2,6-dione::3,7-dimethylxanthine::CHEMBL1114::Theobromin::theobromine

SMILES Cn1cnc2n(C)c(=O)[nH]c(=O)c12

InChI Key InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N

Data  13 KI  5 IC50

PDB links: 4 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:
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 50014260   

TargetAdenosine receptor A2a(Human)
Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database
LigandPNGBDBM50014260(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
In DepthDetails PubMedDrugBank

TargetAdenosine receptor A1(Rat)
TBA

Curated by PDSP Ki Database
LigandPNGBDBM50014260(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A1(Rat)
TBA

Curated by PDSP Ki Database
LigandPNGBDBM50014260(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
In DepthDetails PubMed
TargetAdenosine receptor A2a(Human)
Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database
LigandPNGBDBM50014260(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetAdenosine receptor A1(Bovine)
TBA

Curated by PDSP Ki Database
LigandPNGBDBM50014260(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPlatelet-derived growth factor receptor alpha/beta(Mouse)
Goethe-University Frankfurt

Curated by ChEMBL
LigandPNGBDBM50014260(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Affinity DataKi: >1.00E+5nMAssay Description:Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from chicken liverMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A3(Human)
Goethe-University Frankfurt

Curated by ChEMBL
LigandPNGBDBM50014260(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Affinity DataKi:  1.03E+5nMAssay Description:Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from chicken liverMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A1(Human)
Goethe-University Frankfurt

Curated by ChEMBL
LigandPNGBDBM50014260(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Affinity DataKi:  1.05E+5nMAssay Description:Ability to inhibit U-46,619-induced contraction of isolated strips of rabbit thoracic aorta, which is the measure of thromboxane receptor antagonismMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetAdenosine receptor A1(Rat)
TBA

Curated by PDSP Ki Database
LigandPNGBDBM50014260(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Affinity DataKi:  1.05E+5nMAssay Description:Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]-N6-R-phenylisopropyladenosine (R-PIA) as radioligandMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A1(Rat)
TBA

Curated by PDSP Ki Database
LigandPNGBDBM50014260(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Affinity DataKi:  1.05E+5nMAssay Description:Binding affinity for Adenosine A1 receptor from rat brain using [3H]-PIA as radioligandMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2a(Human)
Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database
LigandPNGBDBM50014260(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Affinity DataKi: >2.50E+5nMAssay Description:Ability to inhibit U-46,619-induced contraction of isolated strips of guinea pig tracheal chain, which is the measure of thromboxane receptor antagon...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetAdenosine receptor A2a/A2b(Rat)
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM50014260(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Affinity DataKi: >2.50E+5nMAssay Description:Binding affinity for Adenosine A2 receptor from rat striatum using [3H]NECA as radioligandMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2a/A2b(Rat)
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM50014260(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Affinity DataKi:  2.50E+5nMAssay Description:Antagonism of N-ethylcarboxamido adenosine-stimulated adenylate cyclase associated with stimulation of Adenosine A2 receptor of rat PC12 membranesMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A1(Human)
Goethe-University Frankfurt

Curated by ChEMBL
LigandPNGBDBM50014260(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Affinity DataIC50:  1.05E+5nMAssay Description:Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coliMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetAdenosine receptor A2a(Human)
Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database
LigandPNGBDBM50014260(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Affinity DataIC50: >2.50E+5nMAssay Description:Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coliMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetAdenosine receptor A2b(Human)
Goethe-University Frankfurt

Curated by ChEMBL
LigandPNGBDBM50014260(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Affinity DataIC50:  1.30E+5nMAssay Description:Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from chicken liverMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A3(Human)
Goethe-University Frankfurt

Curated by ChEMBL
LigandPNGBDBM50014260(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coliMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPlatelet-derived growth factor receptor alpha/beta(Mouse)
Goethe-University Frankfurt

Curated by ChEMBL
LigandPNGBDBM50014260(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coliMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed