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BDBM50025585 7-(2-Hydroxy-ethyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione::7-(2-hydroxyethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione::BETA-HYDROXYETHYL THEOPHYLLINE::CHEMBL699::Etofylline

SMILES: Cn1c2ncn(CCO)c2c(=O)n(C)c1=O

InChI Key: InChIKey=NWPRCRWQMGIBOT-UHFFFAOYSA-N

Data: 7 KI

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 = 50025585   
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))
BDBM50025585
PNG
(7-(2-Hydroxy-ethyl)-1,3-dimethyl-3,7-dihydro-purin...)
Show SMILES Cn1c2ncn(CCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3
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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 A1 receptor


(BOVINE)
BDBM50025585
PNG
(7-(2-Hydroxy-ethyl)-1,3-dimethyl-3,7-dihydro-purin...)
Show SMILES Cn1c2ncn(CCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3
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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 A2a


(Homo sapiens (human))
BDBM50025585
PNG
(7-(2-Hydroxy-ethyl)-1,3-dimethyl-3,7-dihydro-purin...)
Show SMILES Cn1c2ncn(CCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3
PDB
MMDB

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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 A2b


(Homo sapiens (Human))
BDBM50025585
PNG
(7-(2-Hydroxy-ethyl)-1,3-dimethyl-3,7-dihydro-purin...)
Show SMILES Cn1c2ncn(CCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3
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Article
PubMed
1.73E+4n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2B receptor


Eur J Med Chem 45: 3459-71 (2010)

More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50025585
PNG
(7-(2-Hydroxy-ethyl)-1,3-dimethyl-3,7-dihydro-purin...)
Show SMILES Cn1c2ncn(CCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3
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1.73E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes & Digestive & Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity at human Adenosine A2B receptor expressed in HEK-293 cells, using [125I]-ABOPX as radioligand


J Med Chem 45: 2131-8 (2002)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50025585
PNG
(7-(2-Hydroxy-ethyl)-1,3-dimethyl-3,7-dihydro-purin...)
Show SMILES Cn1c2ncn(CCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3
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PubMed
1.05E+5n/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


J Med Chem 29: 1305-8 (1987)

More data for this
Ligand-Target Pair
Adenosine A2a receptor


(GUINEA PIG)
BDBM50025585
PNG
(7-(2-Hydroxy-ethyl)-1,3-dimethyl-3,7-dihydro-purin...)
Show SMILES Cn1c2ncn(CCO)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3
PDB
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PubMed
1.35E+5n/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.


J Med Chem 29: 1305-8 (1987)

More data for this
Ligand-Target Pair