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BDBM50042208 3-Methyl-1-prop-2-ynyl-3,7-dihydro-purine-2,6-dione::CHEMBL304455

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

InChI Key: InChIKey=HTCXWSNPZFYUKL-UHFFFAOYSA-N

Data: 9 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 9 hits for monomerid = 50042208   
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 A2b


(Homo sapiens (Human))
BDBM50042208
PNG
(3-Methyl-1-prop-2-ynyl-3,7-dihydro-purine-2,6-dion...)
Show SMILES Cn1c2nc[nH]c2c(=O)n(CC#C)c1=O
Show InChI InChI=1S/C9H8N4O2/c1-3-4-13-8(14)6-7(11-5-10-6)12(2)9(13)15/h1,5H,4H2,2H3,(H,10,11)
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PubMed
511n/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)


Article DOI: 10.1021/jm0104318
BindingDB Entry DOI: 10.7270/Q2V1243G
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50042208
PNG
(3-Methyl-1-prop-2-ynyl-3,7-dihydro-purine-2,6-dion...)
Show SMILES Cn1c2nc[nH]c2c(=O)n(CC#C)c1=O
Show InChI InChI=1S/C9H8N4O2/c1-3-4-13-8(14)6-7(11-5-10-6)12(2)9(13)15/h1,5H,4H2,2H3,(H,10,11)
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820n/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)


Article DOI: 10.1021/jm00074a015
BindingDB Entry DOI: 10.7270/Q26Q1W9W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50042208
PNG
(3-Methyl-1-prop-2-ynyl-3,7-dihydro-purine-2,6-dion...)
Show SMILES Cn1c2nc[nH]c2c(=O)n(CC#C)c1=O
Show InChI InChI=1S/C9H8N4O2/c1-3-4-13-8(14)6-7(11-5-10-6)12(2)9(13)15/h1,5H,4H2,2H3,(H,10,11)
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820n/an/an/an/an/an/an/an/a



Julius-Maximilians-Universität Würzburg

Curated by ChEMBL


Assay Description
Ability to inhibit binding of [3H]-R-PIA to Adenosine A1 receptor in rat brain cortical membranes


J Med Chem 40: 4396-405 (1998)


Article DOI: 10.1021/jm970515+
BindingDB Entry DOI: 10.7270/Q20K27P3
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Rattus norvegicus)
BDBM50042208
PNG
(3-Methyl-1-prop-2-ynyl-3,7-dihydro-purine-2,6-dion...)
Show SMILES Cn1c2nc[nH]c2c(=O)n(CC#C)c1=O
Show InChI InChI=1S/C9H8N4O2/c1-3-4-13-8(14)6-7(11-5-10-6)12(2)9(13)15/h1,5H,4H2,2H3,(H,10,11)
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2.15E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes & Digestive & Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HEK cells


J Med Chem 45: 2131-8 (2002)


Article DOI: 10.1021/jm0104318
BindingDB Entry DOI: 10.7270/Q2V1243G
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50042208
PNG
(3-Methyl-1-prop-2-ynyl-3,7-dihydro-purine-2,6-dion...)
Show SMILES Cn1c2nc[nH]c2c(=O)n(CC#C)c1=O
Show InChI InChI=1S/C9H8N4O2/c1-3-4-13-8(14)6-7(11-5-10-6)12(2)9(13)15/h1,5H,4H2,2H3,(H,10,11)
PDB
MMDB

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4.80E+3n/an/an/an/an/an/an/an/a



Julius-Maximilians-Universität Würzburg

Curated by ChEMBL


Assay Description
Ability to inhibit binding of [3H]-NECA to Adenosine A2A receptor in rat brain striatal membranes


J Med Chem 40: 4396-405 (1998)


Article DOI: 10.1021/jm970515+
BindingDB Entry DOI: 10.7270/Q20K27P3
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50042208
PNG
(3-Methyl-1-prop-2-ynyl-3,7-dihydro-purine-2,6-dion...)
Show SMILES Cn1c2nc[nH]c2c(=O)n(CC#C)c1=O
Show InChI InChI=1S/C9H8N4O2/c1-3-4-13-8(14)6-7(11-5-10-6)12(2)9(13)15/h1,5H,4H2,2H3,(H,10,11)
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4.80E+3n/an/an/an/an/an/an/an/a



Pharmazeutische Chemie

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A2 receptor in rat striatal membranes using [3H]5'-(N-ethylcarboxamido)-adenosine (NECA) as the ligand


J Med Chem 36: 3341-9 (1993)


Article DOI: 10.1021/jm00074a015
BindingDB Entry DOI: 10.7270/Q26Q1W9W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50042208
PNG
(3-Methyl-1-prop-2-ynyl-3,7-dihydro-purine-2,6-dion...)
Show SMILES Cn1c2nc[nH]c2c(=O)n(CC#C)c1=O
Show InChI InChI=1S/C9H8N4O2/c1-3-4-13-8(14)6-7(11-5-10-6)12(2)9(13)15/h1,5H,4H2,2H3,(H,10,11)
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5.83E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes & Digestive & Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity of specific [3H]-R-PIA binding to rat Adenosine A1 receptor in HEK-293 cells


J Med Chem 45: 2131-8 (2002)


Article DOI: 10.1021/jm0104318
BindingDB Entry DOI: 10.7270/Q2V1243G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50042208
PNG
(3-Methyl-1-prop-2-ynyl-3,7-dihydro-purine-2,6-dion...)
Show SMILES Cn1c2nc[nH]c2c(=O)n(CC#C)c1=O
Show InChI InChI=1S/C9H8N4O2/c1-3-4-13-8(14)6-7(11-5-10-6)12(2)9(13)15/h1,5H,4H2,2H3,(H,10,11)
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1.09E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes & Digestive & Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]-I-AB-MECA binding to human Adenosine A3 receptor


J Med Chem 45: 2131-8 (2002)


Article DOI: 10.1021/jm0104318
BindingDB Entry DOI: 10.7270/Q2V1243G
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50042208
PNG
(3-Methyl-1-prop-2-ynyl-3,7-dihydro-purine-2,6-dion...)
Show SMILES Cn1c2nc[nH]c2c(=O)n(CC#C)c1=O
Show InChI InChI=1S/C9H8N4O2/c1-3-4-13-8(14)6-7(11-5-10-6)12(2)9(13)15/h1,5H,4H2,2H3,(H,10,11)
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3.36E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes & Digestive & Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement.


J Med Chem 45: 2131-8 (2002)


Article DOI: 10.1021/jm0104318
BindingDB Entry DOI: 10.7270/Q2V1243G
More data for this
Ligand-Target Pair