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BDBM50061950 8-((E)-2-Benzo[1,3]dioxol-5-yl-vinyl)-3,7-dimethyl-1-prop-2-ynyl-3,7-dihydro-purine-2,6-dione::CHEMBL342229

SMILES: Cn1c(\C=C\c2ccc3OCOc3c2)nc2n(C)c(=O)n(CC#C)c(=O)c12

InChI Key: InChIKey=FTJJULSNSARIRX-SOFGYWHQSA-N

Data: 3 KI

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50061950   
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 Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50061950
PNG
(8-((E)-2-Benzo[1,3]dioxol-5-yl-vinyl)-3,7-dimethyl...)
Show SMILES Cn1c(\C=C\c2ccc3OCOc3c2)nc2n(C)c(=O)n(CC#C)c(=O)c12
Show InChI InChI=1S/C19H16N4O4/c1-4-9-23-18(24)16-17(22(3)19(23)25)20-15(21(16)2)8-6-12-5-7-13-14(10-12)27-11-26-13/h1,5-8,10H,9,11H2,2-3H3/b8-6+
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PC cid
PC sid
UniChem
Article
PubMed
35n/an/an/an/an/an/an/an/a



Julius-Maximilians-Universität Würzburg

Curated by ChEMBL


Assay Description
Ability to inhibit binding of [3H]-CGS- 21680 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 Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50061950
PNG
(8-((E)-2-Benzo[1,3]dioxol-5-yl-vinyl)-3,7-dimethyl...)
Show SMILES Cn1c(\C=C\c2ccc3OCOc3c2)nc2n(C)c(=O)n(CC#C)c(=O)c12
Show InChI InChI=1S/C19H16N4O4/c1-4-9-23-18(24)16-17(22(3)19(23)25)20-15(21(16)2)8-6-12-5-7-13-14(10-12)27-11-26-13/h1,5-8,10H,9,11H2,2-3H3/b8-6+
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PC sid
UniChem
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35n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Binding affinity to A2A receptor in rat brain striatal membrane by radioligand displacement assay


J Med Chem 56: 1247-61 (2013)


Article DOI: 10.1021/jm301686s
BindingDB Entry DOI: 10.7270/Q2SB472H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50061950
PNG
(8-((E)-2-Benzo[1,3]dioxol-5-yl-vinyl)-3,7-dimethyl...)
Show SMILES Cn1c(\C=C\c2ccc3OCOc3c2)nc2n(C)c(=O)n(CC#C)c(=O)c12
Show InChI InChI=1S/C19H16N4O4/c1-4-9-23-18(24)16-17(22(3)19(23)25)20-15(21(16)2)8-6-12-5-7-13-14(10-12)27-11-26-13/h1,5-8,10H,9,11H2,2-3H3/b8-6+
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1.50E+3n/an/an/an/an/an/an/an/a



Julius-Maximilians-Universität Würzburg

Curated by ChEMBL


Assay Description
Ability to inhibit binding of [3H]-CHA 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