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 Cn1cnc2c1C(=O)NC(=O)N2C

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
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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   

TargetPlatelet-derived growth factor receptor alpha/beta(Mouse)
Goethe-University Frankfurt

Curated by ChEMBL
LigandPNGBDBM50014260(theobromine | CHEMBL1114 | 3,7-dihydro-3,7-dimethy...)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of human PDE4More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/18/2024
Entry Details Article
PubMed
TargetAdenosine receptor A3(Human)
Goethe-University Frankfurt

Curated by ChEMBL
LigandPNGBDBM50014260(theobromine | CHEMBL1114 | 3,7-dihydro-3,7-dimethy...)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of human A3 adenosine receptorMore data for this Ligand-Target Pair
In Depth
Date in BDB:
4/18/2024
Entry Details Article
PubMed
TargetAdenosine receptor A2b(Human)
Goethe-University Frankfurt

Curated by ChEMBL
LigandPNGBDBM50014260(theobromine | CHEMBL1114 | 3,7-dihydro-3,7-dimethy...)
Affinity DataIC50: 1.30E+5nMAssay Description:Inhibition of human A2b adenosine receptorMore data for this Ligand-Target Pair
In Depth
Date in BDB:
4/18/2024
Entry Details Article
PubMed
TargetAdenosine receptor A2a(Human)
Goethe-University Frankfurt

Curated by ChEMBL
LigandPNGBDBM50014260(theobromine | CHEMBL1114 | 3,7-dihydro-3,7-dimethy...)
Affinity DataIC50: 2.50E+5nMAssay Description:Inhibition of human A2a adenosine receptorMore data for this Ligand-Target Pair
In Depth
Date in BDB:
4/18/2024
Entry Details Article
PubMed
TargetAdenosine receptor A1(Human)
Goethe-University Frankfurt

Curated by ChEMBL
LigandPNGBDBM50014260(theobromine | CHEMBL1114 | 3,7-dihydro-3,7-dimethy...)
Affinity DataIC50: 1.05E+5nMAssay Description:Inhibition of human A1 adenosine receptorMore data for this Ligand-Target Pair
In Depth
Date in BDB:
4/18/2024
Entry Details Article
PubMed
TargetAdenosine receptor A1(Bovine)
TBA

Curated by PDSP Ki Database
LigandPNGBDBM50014260(theobromine | CHEMBL1114 | 3,7-dihydro-3,7-dimethy...)
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/24/2011
Entry Details Article
PubMed
TargetAdenosine receptor A2a(Human)
Goethe-University Frankfurt

Curated by ChEMBL
LigandPNGBDBM50014260(theobromine | CHEMBL1114 | 3,7-dihydro-3,7-dimethy...)
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/24/2011
Entry Details
PubMed
TargetAdenosine receptor A1(Rat)
Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database
LigandPNGBDBM50014260(theobromine | CHEMBL1114 | 3,7-dihydro-3,7-dimethy...)
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/24/2011
Entry Details
PubMed
TargetAdenosine receptor A2a(Human)
Goethe-University Frankfurt

Curated by ChEMBL
LigandPNGBDBM50014260(theobromine | CHEMBL1114 | 3,7-dihydro-3,7-dimethy...)
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/24/2011
Entry Details Article
PubMed
TargetAdenosine receptor A1(Rat)
Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database
LigandPNGBDBM50014260(theobromine | CHEMBL1114 | 3,7-dihydro-3,7-dimethy...)
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/24/2011
Entry Details Article
PubMed
TargetAdenosine receptor A1(Rat)
Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database
LigandPNGBDBM50014260(theobromine | CHEMBL1114 | 3,7-dihydro-3,7-dimethy...)
Affinity DataKi:  1.05E+5nMAssay Description:Binding affinity at A1 adenosine receptor in rat brain cortical membrane using [3H]- N6-R-phenylisopropyladenosine (R-PIA)More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetAdenosine receptor A2a/A2b(Rat)
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM50014260(theobromine | CHEMBL1114 | 3,7-dihydro-3,7-dimethy...)
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 Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetAdenosine receptor A2a/A2b(Rat)
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM50014260(theobromine | CHEMBL1114 | 3,7-dihydro-3,7-dimethy...)
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 Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetAdenosine receptor A1(Human)
Goethe-University Frankfurt

Curated by ChEMBL
LigandPNGBDBM50014260(theobromine | CHEMBL1114 | 3,7-dihydro-3,7-dimethy...)
Affinity DataKi:  1.05E+5nMAssay Description:Inhibition of human A1 adenosine receptor assessed as inhibition constantMore data for this Ligand-Target Pair
In Depth
Date in BDB:
4/18/2024
Entry Details Article
PubMed
TargetAdenosine receptor A2a(Human)
Goethe-University Frankfurt

Curated by ChEMBL
LigandPNGBDBM50014260(theobromine | CHEMBL1114 | 3,7-dihydro-3,7-dimethy...)
Affinity DataKi: >2.50E+5nMAssay Description:Inhibition of human A2a adenosine receptor assessed as inhibition constantMore data for this Ligand-Target Pair
In Depth
Date in BDB:
4/18/2024
Entry Details Article
PubMed
TargetAdenosine receptor A3(Human)
Goethe-University Frankfurt

Curated by ChEMBL
LigandPNGBDBM50014260(theobromine | CHEMBL1114 | 3,7-dihydro-3,7-dimethy...)
Affinity DataKi:  1.03E+5nMAssay Description:Inhibition of human A3 adenosine receptor assessed as inhibition constantMore data for this Ligand-Target Pair
In Depth
Date in BDB:
4/18/2024
Entry Details Article
PubMed
TargetPlatelet-derived growth factor receptor alpha/beta(Mouse)
Goethe-University Frankfurt

Curated by ChEMBL
LigandPNGBDBM50014260(theobromine | CHEMBL1114 | 3,7-dihydro-3,7-dimethy...)
Affinity DataKi: >1.00E+5nMAssay Description:Inhibition of human PDE4 assessed as inhibition constantMore data for this Ligand-Target Pair
In Depth
Date in BDB:
4/18/2024
Entry Details Article
PubMed
TargetAdenosine receptor A1(Rat)
Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database
LigandPNGBDBM50014260(theobromine | CHEMBL1114 | 3,7-dihydro-3,7-dimethy...)
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 Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed