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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A3' and Ligand = 'BDBM50109486'   
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))
BDBM50109486
PNG
(1-(3,4-Dichloro-phenyl)-3-(2-furan-2-yl-8-propyl-8...)
Show SMILES CCCn1cc2c(n1)nc(NC(=O)Nc1ccc(Cl)c(Cl)c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C20H16Cl2N8O2/c1-2-7-29-10-12-16(27-29)25-19(26-20(31)23-11-5-6-13(21)14(22)9-11)30-18(12)24-17(28-30)15-4-3-8-32-15/h3-6,8-10H,2,7H2,1H3,(H2,23,25,26,27,31)
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Article
PubMed
2.5n/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))
BDBM50109486
PNG
(1-(3,4-Dichloro-phenyl)-3-(2-furan-2-yl-8-propyl-8...)
Show SMILES CCCn1cc2c(n1)nc(NC(=O)Nc1ccc(Cl)c(Cl)c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C20H16Cl2N8O2/c1-2-7-29-10-12-16(27-29)25-19(26-20(31)23-11-5-6-13(21)14(22)9-11)30-18(12)24-17(28-30)15-4-3-8-32-15/h3-6,8-10H,2,7H2,1H3,(H2,23,25,26,27,31)
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2.5n/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 2.0-3.1


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))
BDBM50109486
PNG
(1-(3,4-Dichloro-phenyl)-3-(2-furan-2-yl-8-propyl-8...)
Show SMILES CCCn1cc2c(n1)nc(NC(=O)Nc1ccc(Cl)c(Cl)c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C20H16Cl2N8O2/c1-2-7-29-10-12-16(27-29)25-19(26-20(31)23-11-5-6-13(21)14(22)9-11)30-18(12)24-17(28-30)15-4-3-8-32-15/h3-6,8-10H,2,7H2,1H3,(H2,23,25,26,27,31)
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2.5n/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))
BDBM50109486
PNG
(1-(3,4-Dichloro-phenyl)-3-(2-furan-2-yl-8-propyl-8...)
Show SMILES CCCn1cc2c(n1)nc(NC(=O)Nc1ccc(Cl)c(Cl)c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C20H16Cl2N8O2/c1-2-7-29-10-12-16(27-29)25-19(26-20(31)23-11-5-6-13(21)14(22)9-11)30-18(12)24-17(28-30)15-4-3-8-32-15/h3-6,8-10H,2,7H2,1H3,(H2,23,25,26,27,31)
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2.5n/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))
BDBM50109486
PNG
(1-(3,4-Dichloro-phenyl)-3-(2-furan-2-yl-8-propyl-8...)
Show SMILES CCCn1cc2c(n1)nc(NC(=O)Nc1ccc(Cl)c(Cl)c1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C20H16Cl2N8O2/c1-2-7-29-10-12-16(27-29)25-19(26-20(31)23-11-5-6-13(21)14(22)9-11)30-18(12)24-17(28-30)15-4-3-8-32-15/h3-6,8-10H,2,7H2,1H3,(H2,23,25,26,27,31)
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2.51E+3n/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