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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50045119   
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))
BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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1n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity to A3AR (unknown origin)


Bioorg Med Chem 22: 4257-68 (2014)


Article DOI: 10.1016/j.bmc.2014.05.036
BindingDB Entry DOI: 10.7270/Q24Q7WN1
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/s2
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1n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Binding affinity to A3AR (unknown origin)


Bioorg Med Chem 22: 4257-68 (2014)


Article DOI: 10.1016/j.bmc.2014.05.036
BindingDB Entry DOI: 10.7270/Q24Q7WN1
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50045595
PNG
(CHEMBL3311505)
Show SMILES COc1ccc(Cl)cc1CNc1ncnc2n(cnc12)[C@@H]1OC[C@](O)(CO)[C@H]1O
Show InChI InChI=1/C18H20ClN5O5/c1-28-12-3-2-11(19)4-10(12)5-20-15-13-16(22-8-21-15)24(9-23-13)17-14(26)18(27,6-25)7-29-17/h2-4,8-9,14,17,25-27H,5-7H2,1H3,(H,20,21,22)/t14-,17+,18+/s2
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978n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-50-N-methyluronamide from human recombinant A3AR expressed in CHO cells


Bioorg Med Chem 22: 4257-68 (2014)


Article DOI: 10.1016/j.bmc.2014.05.036
BindingDB Entry DOI: 10.7270/Q24Q7WN1
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50045596
PNG
(CHEMBL3311508)
Show SMILES COc1ccc(Cl)cc1CNc1ncnc2n(cnc12)[C@@H]1OC[C@@](O)(CO)[C@H]1O
Show InChI InChI=1/C18H20ClN5O5/c1-28-12-3-2-11(19)4-10(12)5-20-15-13-16(22-8-21-15)24(9-23-13)17-14(26)18(27,6-25)7-29-17/h2-4,8-9,14,17,25-27H,5-7H2,1H3,(H,20,21,22)/t14-,17+,18-/s2
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3.07E+3n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-50-N-methyluronamide from human recombinant A3AR expressed in CHO cells


Bioorg Med Chem 22: 4257-68 (2014)


Article DOI: 10.1016/j.bmc.2014.05.036
BindingDB Entry DOI: 10.7270/Q24Q7WN1
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant A3AR expressed in CHO cells assessed as inhibition of forskolin-induced stimulation of cAMP production


Bioorg Med Chem 22: 4257-68 (2014)


Article DOI: 10.1016/j.bmc.2014.05.036
BindingDB Entry DOI: 10.7270/Q24Q7WN1
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50045596
PNG
(CHEMBL3311508)
Show SMILES COc1ccc(Cl)cc1CNc1ncnc2n(cnc12)[C@@H]1OC[C@@](O)(CO)[C@H]1O
Show InChI InChI=1/C18H20ClN5O5/c1-28-12-3-2-11(19)4-10(12)5-20-15-13-16(22-8-21-15)24(9-23-13)17-14(26)18(27,6-25)7-29-17/h2-4,8-9,14,17,25-27H,5-7H2,1H3,(H,20,21,22)/t14-,17+,18-/s2
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n/an/a 1.56E+3n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant A3AR expressed in CHO cells assessed as inhibition of forskolin-induced stimulation of cAMP production


Bioorg Med Chem 22: 4257-68 (2014)


Article DOI: 10.1016/j.bmc.2014.05.036
BindingDB Entry DOI: 10.7270/Q24Q7WN1
More data for this
Ligand-Target Pair