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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A3' and Ligand = 'BDBM50094699'   
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))
BDBM50094699
PNG
(1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C21H19ClN8O2/c1-2-3-9-29-12-15-17(27-29)25-20(26-21(31)23-14-7-4-6-13(22)11-14)30-19(15)24-18(28-30)16-8-5-10-32-16/h4-8,10-12H,2-3,9H2,1H3,(H2,23,25,26,27,31)
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Article
0.600n/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))
BDBM50094699
PNG
(1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C21H19ClN8O2/c1-2-3-9-29-12-15-17(27-29)25-20(26-21(31)23-14-7-4-6-13(22)11-14)30-19(15)24-18(28-30)16-8-5-10-32-16/h4-8,10-12H,2-3,9H2,1H3,(H2,23,25,26,27,31)
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PubMed
0.600n/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 CHO cells; range 0.52-0.68


J Med Chem 43: 4768-80 (2000)


BindingDB Entry DOI: 10.7270/Q2D21WWT
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50094699
PNG
(1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C21H19ClN8O2/c1-2-3-9-29-12-15-17(27-29)25-20(26-21(31)23-14-7-4-6-13(22)11-14)30-19(15)24-18(28-30)16-8-5-10-32-16/h4-8,10-12H,2-3,9H2,1H3,(H2,23,25,26,27,31)
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PubMed
0.600n/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 0.52-0.68


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))
BDBM50094699
PNG
(1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C21H19ClN8O2/c1-2-3-9-29-12-15-17(27-29)25-20(26-21(31)23-14-7-4-6-13(22)11-14)30-19(15)24-18(28-30)16-8-5-10-32-16/h4-8,10-12H,2-3,9H2,1H3,(H2,23,25,26,27,31)
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Article
PubMed
0.600n/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))
BDBM50094699
PNG
(1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C21H19ClN8O2/c1-2-3-9-29-12-15-17(27-29)25-20(26-21(31)23-14-7-4-6-13(22)11-14)30-19(15)24-18(28-30)16-8-5-10-32-16/h4-8,10-12H,2-3,9H2,1H3,(H2,23,25,26,27,31)
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Article
PubMed
0.600n/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))
BDBM50094699
PNG
(1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C21H19ClN8O2/c1-2-3-9-29-12-15-17(27-29)25-20(26-21(31)23-14-7-4-6-13(22)11-14)30-19(15)24-18(28-30)16-8-5-10-32-16/h4-8,10-12H,2-3,9H2,1H3,(H2,23,25,26,27,31)
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Article
PubMed
0.600n/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))
BDBM50094699
PNG
(1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C21H19ClN8O2/c1-2-3-9-29-12-15-17(27-29)25-20(26-21(31)23-14-7-4-6-13(22)11-14)30-19(15)24-18(28-30)16-8-5-10-32-16/h4-8,10-12H,2-3,9H2,1H3,(H2,23,25,26,27,31)
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Article
PubMed
603n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences and UGC Center of Advanced Study in Pharmaceutical Sciences (UGC-CAS)

Curated by ChEMBL


Assay Description
Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins


Bioorg Med Chem Lett 21: 818-23 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.094
BindingDB Entry DOI: 10.7270/Q2XP766Q
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50094699
PNG
(1-(8-Butyl-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]t...)
Show SMILES CCCCn1cc2c(n1)nc(NC(=O)Nc1cccc(Cl)c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C21H19ClN8O2/c1-2-3-9-29-12-15-17(27-29)25-20(26-21(31)23-14-7-4-6-13(22)11-14)30-19(15)24-18(28-30)16-8-5-10-32-16/h4-8,10-12H,2-3,9H2,1H3,(H2,23,25,26,27,31)
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PubMed
n/an/a 4.5n/an/an/an/an/an/a



Università degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of cAMP accumulation in CHO cells expressing human adenosine A3 receptor; range 3.0-6.9


J Med Chem 43: 4768-80 (2000)


BindingDB Entry DOI: 10.7270/Q2D21WWT
More data for this
Ligand-Target Pair