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BDBM15336 1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione::1-methyl-3-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione::3-Isobutyl-1-methylxanthine::CHEMBL275084::IBMX::isobutylmethylxanthine

SMILES: CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O

InChI Key: InChIKey=APIXJSLKIYYUKG-UHFFFAOYSA-N

Data: 16 KI  10 IC50  1 Kd

PDB links: 1 PDB ID contains inhibitors having a similarity of 90% to 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 27 hits for monomerid = 15336   
Target
(Institution)
LigandTarget
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
Phosphodiesterase Type 3 (PDE3B)


(Homo sapiens (human))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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PubMed
n/an/a 242n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
PDE activity was monitored by measuring the hydrolysis of [3H]-cAMP to [3H]-AMP using scintillation proximity assay (SPA). [3H]-AMP was captured by t...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 1.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Phosphodiesterase 2 from pig coronary artery


Citation and Details
More data for this
Ligand-Target Pair
Phosphodiesterase Type 5 (PDE5A) Mutant (663-678 deletion)


(Homo sapiens (human))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 5.30E+3n/an/an/an/a7.824



University of North Carolina at Chapel Hill



Assay Description
Enzymatic activity of the isolated catalytic domains of wild type PDE5A1 and its deletion mutants was assayed by using [3H]cGMP as substrate in a rea...


Citation and Details
More data for this
Ligand-Target Pair
Phosphodiesterase Type 5 (PDE5A) Mutant (661-681 deletion)


(Homo sapiens (human))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 9.50E+4n/an/an/an/a7.824



University of North Carolina at Chapel Hill



Assay Description
Enzymatic activity of the isolated catalytic domains of wild type PDE5A1 and its deletion mutants was assayed by using [3H]cGMP as substrate in a rea...


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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6.70E+3n/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


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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7.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit binding of 1 nM [3H]-cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes


Citation and Details
More data for this
Ligand-Target Pair
Adenosine A2a receptor


(GUINEA PIG)
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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8.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to antagonise cyclic [3H]-AMP accumulation in [3H]-adenine-labeled guinea pig cerebral cortical slices.


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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7.00E+3n/an/an/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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PubMed
5.80E+3n/an/an/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]-CGS-21,680


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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PubMed
7.00E+3n/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


Citation and Details
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (human))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 6.30E+4n/an/an/an/an/an/a



Institute of Pharmaceutical Chemistry

Curated by ChEMBL


Assay Description
Inhibition of PDE5 from platelets


Citation and Details
More data for this
Ligand-Target Pair
Adenosine A2a receptor


(GUINEA PIG)
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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8.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist binding of N6-cyclohexyl-[3H]-adenosine to guinea pig brain


Citation and Details
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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7.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist binding of N6-cyclohexyl-[3H]-adenosine to bovine brain


Citation and Details
More data for this
Ligand-Target Pair
Adenosine Receptor A1


(Homo sapiens (human))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/an/a 5.90E+3n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant against Adenosine A1 receptor


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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2.50E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor in rat brain membrane, using [3H]-N6-cyclohexyladenosine as the radioligand


Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor


(Rattus norvegicus (rat))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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PubMed
3.20E+3n/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)
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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PubMed
2.50E+3n/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 A2


(HUMAN)
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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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


(Rattus norvegicus (rat))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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PubMed
2.46E+3n/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 A2


(HUMAN)
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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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
Phosphodiesterase 9A2


(Homo sapiens (human))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a>2.00E+5n/an/an/an/an/an/a



The University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of human PDE9A expressed in Escherichia coli BL21 by liquid scintillation counting


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Ligand-Target Pair
3D
3D Structure (docked)
Phosphodiesterase 4


(RAT)
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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8.40E+3n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by PDSP Ki Database




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More data for this
Ligand-Target Pair
Phosphodiesterase 4


(RAT)
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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3.09E+3n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by PDSP Ki Database




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Ligand-Target Pair
Phosphodiesterase (TcrPDEC)


(Trypanosoma cruzi)
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 6.80E+4n/an/an/an/a7.524



University of North Carolina



Assay Description
Enzymatic activities were assayed using [3H] cAMP and [3H]cGMP as substrate.


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Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 1.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of cyclic GMP sensitive phosphodiesterase PDE 2 of human lung


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Ligand-Target Pair
Phosphodiesterase Type 5 (PDE5A)


(Homo sapiens (human))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/a 2.10E+3n/an/an/an/a7.824



University of North Carolina at Chapel Hill



Assay Description
Enzymatic activity of the isolated catalytic domains of wild type PDE5A1 and its deletion mutants was assayed by using [3H]cGMP as substrate in a rea...


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Ligand-Target Pair