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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A3' and Ligand = 'BDBM50109441'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109441
PNG
(1-(benzo[d][1,3]dioxol-5-yl)-3-(2-(furan-2-yl)-8-m...)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc3OCOc3c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H14N8O4/c1-26-8-11-15(24-26)22-18(27-17(11)21-16(25-27)13-3-2-6-29-13)23-19(28)20-10-4-5-12-14(7-10)31-9-30-12/h2-8H,9H2,1H3,(H2,20,22,23,24,28)
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Article
0.240n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human adenosine A3 receptor


Citation and Details

Article DOI: 10.1007/s00044-013-0849-0
BindingDB Entry DOI: 10.7270/Q22Z18GV
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109441
PNG
(1-(benzo[d][1,3]dioxol-5-yl)-3-(2-(furan-2-yl)-8-m...)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc3OCOc3c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H14N8O4/c1-26-8-11-15(24-26)22-18(27-17(11)21-16(25-27)13-3-2-6-29-13)23-19(28)20-10-4-5-12-14(7-10)31-9-30-12/h2-8H,9H2,1H3,(H2,20,22,23,24,28)
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0.240n/an/an/an/an/an/an/an/a



Università degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]-MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 0.21-0.28


J Med Chem 45: 770-80 (2002)


BindingDB Entry DOI: 10.7270/Q27W6BHW
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109441
PNG
(1-(benzo[d][1,3]dioxol-5-yl)-3-(2-(furan-2-yl)-8-m...)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc3OCOc3c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H14N8O4/c1-26-8-11-15(24-26)22-18(27-17(11)21-16(25-27)13-3-2-6-29-13)23-19(28)20-10-4-5-12-14(7-10)31-9-30-12/h2-8H,9H2,1H3,(H2,20,22,23,24,28)
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PubMed
0.240n/an/an/an/an/an/an/an/a



Università di Padova

Curated by ChEMBL


Assay Description
Binding affinity for human adenosine A3 receptor


J Med Chem 48: 152-62 (2005)


Article DOI: 10.1021/jm049662f
BindingDB Entry DOI: 10.7270/Q2183609
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109441
PNG
(1-(benzo[d][1,3]dioxol-5-yl)-3-(2-(furan-2-yl)-8-m...)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc3OCOc3c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H14N8O4/c1-26-8-11-15(24-26)22-18(27-17(11)21-16(25-27)13-3-2-6-29-13)23-19(28)20-10-4-5-12-14(7-10)31-9-30-12/h2-8H,9H2,1H3,(H2,20,22,23,24,28)
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0.240n/an/an/an/an/an/an/an/a



Universit£ di Padova

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 17: 5259-74 (2009)

Checked by Author
Article DOI: 10.1016/j.bmc.2009.05.038
BindingDB Entry DOI: 10.7270/Q23N23FX
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109441
PNG
(1-(benzo[d][1,3]dioxol-5-yl)-3-(2-(furan-2-yl)-8-m...)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc3OCOc3c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H14N8O4/c1-26-8-11-15(24-26)22-18(27-17(11)21-16(25-27)13-3-2-6-29-13)23-19(28)20-10-4-5-12-14(7-10)31-9-30-12/h2-8H,9H2,1H3,(H2,20,22,23,24,28)
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0.240n/an/an/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor


Bioorg Med Chem Lett 21: 2898-905 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.073
BindingDB Entry DOI: 10.7270/Q2VH5P5Z
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50109441
PNG
(1-(benzo[d][1,3]dioxol-5-yl)-3-(2-(furan-2-yl)-8-m...)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc3OCOc3c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H14N8O4/c1-26-8-11-15(24-26)22-18(27-17(11)21-16(25-27)13-3-2-6-29-13)23-19(28)20-10-4-5-12-14(7-10)31-9-30-12/h2-8H,9H2,1H3,(H2,20,22,23,24,28)
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n/an/a 3.20n/an/an/an/an/an/a



Università degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of IB-MECA agonist-mediated cAMP production in CHO cell membranes expressing human Adenosine A3 receptor; range 1.8-5.6


J Med Chem 45: 770-80 (2002)


BindingDB Entry DOI: 10.7270/Q27W6BHW
More data for this
Ligand-Target Pair