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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: 7 KI

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50014260   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50014260
PNG
(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Show SMILES Cn1cnc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 330: 212-21 (1985)

More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50014260
PNG
(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Show SMILES Cn1cnc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 330: 212-21 (1985)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50014260
PNG
(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Show SMILES Cn1cnc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
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>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 330: 212-21 (1985)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50014260
PNG
(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Show SMILES Cn1cnc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
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>1.00E+4n/an/an/an/an/an/an/an/a



Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database




Mol Pharmacol 29: 331-46 (1986)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50014260
PNG
(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Show SMILES Cn1cnc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database




Mol Pharmacol 29: 331-46 (1986)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50014260
PNG
(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Show SMILES Cn1cnc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
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PubMed
1.05E+5n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A1 receptor from rat brain using [3H]-PIA as radioligand


J Med Chem 33: 2818-21 (1990)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50014260
PNG
(3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione | 3,7...)
Show SMILES Cn1cnc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
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PubMed
1.05E+5n/an/an/an/an/an/an/an/a



Pharmazeutische Chemie

Curated by ChEMBL


Assay Description
Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]-N6-R-phenylisopropyladenosine (R-PIA) as radioligand


J Med Chem 36: 3341-9 (1993)

More data for this
Ligand-Target Pair