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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 367.4
BDBM50310922
Wt: 381.4
BDBM50310923
Wt: 395.5
BDBM50310924
Wt: 395.5
BDBM50310925
Wt: 378.4
BDBM177998
Wt: 380.4
BDBM177999
Wt: 344.3
BDBM175364
Wt: 344.3
BDBM175365
Wt: 374.3
BDBM175366
Wt: 374.3
BDBM175367
Wt: 383.4
BDBM175370
Wt: 397.4
BDBM175371
Wt: 383.4
BDBM175379
Wt: 380.3
BDBM175384
Wt: 382.3
BDBM175375
Displayed 1 to 15 (of 47 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 68 hits in this display   
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 A2a


(Homo sapiens (human))
BDBM175370
PNG
(1,3-Dimethyl-8-[4-{2-(pyrrolidin-1-yl)-2-oxoethoxy...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)N2CCCC2)cc1
Show InChI InChI=1S/C19H21N5O4/c1-22-17-15(18(26)23(2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(25)24-9-3-4-10-24/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)
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122n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM175364
PNG
(1,3-Dimethyl-8-[4-(2-methoxy-2-oxoethoxy)-phenyl]x...)
Show SMILES COC(=O)COc1ccc(cc1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C16H16N4O5/c1-19-14-12(15(22)20(2)16(19)23)17-13(18-14)9-4-6-10(7-5-9)25-8-11(21)24-3/h4-7H,8H2,1-3H3,(H,17,18)
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170n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM175371
PNG
(1,3-Dimethyl-8-[4-{2-(piperidin-1-yl)-2-oxoethoxy}...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C20H23N5O4/c1-23-18-16(19(27)24(2)20(23)28)21-17(22-18)13-6-8-14(9-7-13)29-12-15(26)25-10-4-3-5-11-25/h6-9H,3-5,10-12H2,1-2H3,(H,21,22)
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178n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM175379
PNG
(1,3-Dimethyl-8-[3-{2-(pyrrolidin-1-yl)-2-oxoethoxy...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1cccc(OCC(=O)N2CCCC2)c1
Show InChI InChI=1S/C19H21N5O4/c1-22-17-15(18(26)23(2)19(22)27)20-16(21-17)12-6-5-7-13(10-12)28-11-14(25)24-8-3-4-9-24/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,20,21)
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237n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM175364
PNG
(1,3-Dimethyl-8-[4-(2-methoxy-2-oxoethoxy)-phenyl]x...)
Show SMILES COC(=O)COc1ccc(cc1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C16H16N4O5/c1-19-14-12(15(22)20(2)16(19)23)17-13(18-14)9-4-6-10(7-5-9)25-8-11(21)24-3/h4-7H,8H2,1-3H3,(H,17,18)
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319n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM175365
PNG
(1,3-Dimethyl-8-[3-(2-methoxy-2-oxoethoxy)-phenyl]x...)
Show SMILES COC(=O)COc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C16H16N4O5/c1-19-14-12(15(22)20(2)16(19)23)17-13(18-14)9-5-4-6-10(7-9)25-8-11(21)24-3/h4-7H,8H2,1-3H3,(H,17,18)
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375n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM175371
PNG
(1,3-Dimethyl-8-[4-{2-(piperidin-1-yl)-2-oxoethoxy}...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C20H23N5O4/c1-23-18-16(19(27)24(2)20(23)28)21-17(22-18)13-6-8-14(9-7-13)29-12-15(26)25-10-4-3-5-11-25/h6-9H,3-5,10-12H2,1-2H3,(H,21,22)
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401n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM175371
PNG
(1,3-Dimethyl-8-[4-{2-(piperidin-1-yl)-2-oxoethoxy}...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C20H23N5O4/c1-23-18-16(19(27)24(2)20(23)28)21-17(22-18)13-6-8-14(9-7-13)29-12-15(26)25-10-4-3-5-11-25/h6-9H,3-5,10-12H2,1-2H3,(H,21,22)
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419n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM175384
PNG
(1,3-Dimethyl-8-[3-{2-(imidazol-1-yl)-2-oxoethoxy}-...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1cccc(OCC(=O)n2ccnc2)c1
Show InChI InChI=1S/C18H16N6O4/c1-22-16-14(17(26)23(2)18(22)27)20-15(21-16)11-4-3-5-12(8-11)28-9-13(25)24-7-6-19-10-24/h3-8,10H,9H2,1-2H3,(H,20,21)
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509n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM175367
PNG
(1,3-Dimethyl-8-[{3-(2-methoxy-2-oxoethoxy)-4-metho...)
Show SMILES COC(=O)COc1cc(ccc1OC)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C17H18N4O6/c1-20-15-13(16(23)21(2)17(20)24)18-14(19-15)9-5-6-10(25-3)11(7-9)27-8-12(22)26-4/h5-7H,8H2,1-4H3,(H,18,19)
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717n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM175370
PNG
(1,3-Dimethyl-8-[4-{2-(pyrrolidin-1-yl)-2-oxoethoxy...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)N2CCCC2)cc1
Show InChI InChI=1S/C19H21N5O4/c1-22-17-15(18(26)23(2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(25)24-9-3-4-10-24/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)
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796n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM175364
PNG
(1,3-Dimethyl-8-[4-(2-methoxy-2-oxoethoxy)-phenyl]x...)
Show SMILES COC(=O)COc1ccc(cc1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C16H16N4O5/c1-19-14-12(15(22)20(2)16(19)23)17-13(18-14)9-4-6-10(7-5-9)25-8-11(21)24-3/h4-7H,8H2,1-3H3,(H,17,18)
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980n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM175370
PNG
(1,3-Dimethyl-8-[4-{2-(pyrrolidin-1-yl)-2-oxoethoxy...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)N2CCCC2)cc1
Show InChI InChI=1S/C19H21N5O4/c1-22-17-15(18(26)23(2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(25)24-9-3-4-10-24/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)
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1.49E+3n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM175375
PNG
(1,3-Dimethyl-8-[4-{2-(imidazol-1-yl)-2-oxoethoxy}-...)
Show SMILES CN1C2N=C(NC2C(=O)N(C)C1=O)c1ccc(OCC(=O)n2ccnc2)cc1
Show InChI InChI=1S/C18H18N6O4/c1-22-16-14(17(26)23(2)18(22)27)20-15(21-16)11-3-5-12(6-4-11)28-9-13(25)24-8-7-19-10-24/h3-8,10,14,16H,9H2,1-2H3,(H,20,21)
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PubMed
2.69E+3n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM175379
PNG
(1,3-Dimethyl-8-[3-{2-(pyrrolidin-1-yl)-2-oxoethoxy...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1cccc(OCC(=O)N2CCCC2)c1
Show InChI InChI=1S/C19H21N5O4/c1-22-17-15(18(26)23(2)19(22)27)20-16(21-17)12-6-5-7-13(10-12)28-11-14(25)24-8-3-4-9-24/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,20,21)
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3.29E+3n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A3 (A3)


(Homo sapiens (Human))
BDBM175365
PNG
(1,3-Dimethyl-8-[3-(2-methoxy-2-oxoethoxy)-phenyl]x...)
Show SMILES COC(=O)COc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C16H16N4O5/c1-19-14-12(15(22)20(2)16(19)23)17-13(18-14)9-5-4-6-10(7-9)25-8-11(21)24-3/h4-7H,8H2,1-3H3,(H,17,18)
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3.81E+3n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM175365
PNG
(1,3-Dimethyl-8-[3-(2-methoxy-2-oxoethoxy)-phenyl]x...)
Show SMILES COC(=O)COc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C16H16N4O5/c1-19-14-12(15(22)20(2)16(19)23)17-13(18-14)9-5-4-6-10(7-9)25-8-11(21)24-3/h4-7H,8H2,1-3H3,(H,17,18)
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3.95E+3n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM175375
PNG
(1,3-Dimethyl-8-[4-{2-(imidazol-1-yl)-2-oxoethoxy}-...)
Show SMILES CN1C2N=C(NC2C(=O)N(C)C1=O)c1ccc(OCC(=O)n2ccnc2)cc1
Show InChI InChI=1S/C18H18N6O4/c1-22-16-14(17(26)23(2)18(22)27)20-15(21-16)11-3-5-12(6-4-11)28-9-13(25)24-8-7-19-10-24/h3-8,10,14,16H,9H2,1-2H3,(H,20,21)
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3.99E+3n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM175366
PNG
(1,3-Dimethyl-8-[{4-(2-methoxy-2-oxoethoxy)-3-metho...)
Show SMILES COC(=O)COc1ccc(cc1OC)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C17H18N4O6/c1-20-15-13(16(23)21(2)17(20)24)18-14(19-15)9-5-6-10(11(7-9)25-3)27-8-12(22)26-4/h5-7H,8H2,1-4H3,(H,18,19)
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4.38E+3n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A3 (A3)


(Homo sapiens (Human))
BDBM175379
PNG
(1,3-Dimethyl-8-[3-{2-(pyrrolidin-1-yl)-2-oxoethoxy...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1cccc(OCC(=O)N2CCCC2)c1
Show InChI InChI=1S/C19H21N5O4/c1-22-17-15(18(26)23(2)19(22)27)20-16(21-17)12-6-5-7-13(10-12)28-11-14(25)24-8-3-4-9-24/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,20,21)
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4.64E+3n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A3 (A3)


(Homo sapiens (Human))
BDBM175384
PNG
(1,3-Dimethyl-8-[3-{2-(imidazol-1-yl)-2-oxoethoxy}-...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1cccc(OCC(=O)n2ccnc2)c1
Show InChI InChI=1S/C18H16N6O4/c1-22-16-14(17(26)23(2)18(22)27)20-15(21-16)11-4-3-5-12(8-11)28-9-13(25)24-7-6-19-10-24/h3-8,10H,9H2,1-2H3,(H,20,21)
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4.89E+3n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A3 (A3)


(Homo sapiens (Human))
BDBM175370
PNG
(1,3-Dimethyl-8-[4-{2-(pyrrolidin-1-yl)-2-oxoethoxy...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)N2CCCC2)cc1
Show InChI InChI=1S/C19H21N5O4/c1-22-17-15(18(26)23(2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(25)24-9-3-4-10-24/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)
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5.68E+3n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A3 (A3)


(Homo sapiens (Human))
BDBM175364
PNG
(1,3-Dimethyl-8-[4-(2-methoxy-2-oxoethoxy)-phenyl]x...)
Show SMILES COC(=O)COc1ccc(cc1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C16H16N4O5/c1-19-14-12(15(22)20(2)16(19)23)17-13(18-14)9-4-6-10(7-5-9)25-8-11(21)24-3/h4-7H,8H2,1-3H3,(H,17,18)
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5.86E+3n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM175375
PNG
(1,3-Dimethyl-8-[4-{2-(imidazol-1-yl)-2-oxoethoxy}-...)
Show SMILES CN1C2N=C(NC2C(=O)N(C)C1=O)c1ccc(OCC(=O)n2ccnc2)cc1
Show InChI InChI=1S/C18H18N6O4/c1-22-16-14(17(26)23(2)18(22)27)20-15(21-16)11-3-5-12(6-4-11)28-9-13(25)24-8-7-19-10-24/h3-8,10,14,16H,9H2,1-2H3,(H,20,21)
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6.38E+3n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A3 (A3)


(Homo sapiens (Human))
BDBM175366
PNG
(1,3-Dimethyl-8-[{4-(2-methoxy-2-oxoethoxy)-3-metho...)
Show SMILES COC(=O)COc1ccc(cc1OC)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C17H18N4O6/c1-20-15-13(16(23)21(2)17(20)24)18-14(19-15)9-5-6-10(11(7-9)25-3)27-8-12(22)26-4/h5-7H,8H2,1-4H3,(H,18,19)
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>1.00E+4n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM175379
PNG
(1,3-Dimethyl-8-[3-{2-(pyrrolidin-1-yl)-2-oxoethoxy...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1cccc(OCC(=O)N2CCCC2)c1
Show InChI InChI=1S/C19H21N5O4/c1-22-17-15(18(26)23(2)19(22)27)20-16(21-17)12-6-5-7-13(10-12)28-11-14(25)24-8-3-4-9-24/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,20,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM175367
PNG
(1,3-Dimethyl-8-[{3-(2-methoxy-2-oxoethoxy)-4-metho...)
Show SMILES COC(=O)COc1cc(ccc1OC)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C17H18N4O6/c1-20-15-13(16(23)21(2)17(20)24)18-14(19-15)9-5-6-10(25-3)11(7-9)27-8-12(22)26-4/h5-7H,8H2,1-4H3,(H,18,19)
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>1.00E+4n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM175366
PNG
(1,3-Dimethyl-8-[{4-(2-methoxy-2-oxoethoxy)-3-metho...)
Show SMILES COC(=O)COc1ccc(cc1OC)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C17H18N4O6/c1-20-15-13(16(23)21(2)17(20)24)18-14(19-15)9-5-6-10(11(7-9)25-3)27-8-12(22)26-4/h5-7H,8H2,1-4H3,(H,18,19)
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>1.00E+4n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM175365
PNG
(1,3-Dimethyl-8-[3-(2-methoxy-2-oxoethoxy)-phenyl]x...)
Show SMILES COC(=O)COc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C16H16N4O5/c1-19-14-12(15(22)20(2)16(19)23)17-13(18-14)9-5-4-6-10(7-9)25-8-11(21)24-3/h4-7H,8H2,1-3H3,(H,17,18)
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>1.00E+4n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A3 (A3)


(Homo sapiens (Human))
BDBM175367
PNG
(1,3-Dimethyl-8-[{3-(2-methoxy-2-oxoethoxy)-4-metho...)
Show SMILES COC(=O)COc1cc(ccc1OC)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C17H18N4O6/c1-20-15-13(16(23)21(2)17(20)24)18-14(19-15)9-5-6-10(25-3)11(7-9)27-8-12(22)26-4/h5-7H,8H2,1-4H3,(H,18,19)
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1.07E+4n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM175367
PNG
(1,3-Dimethyl-8-[{3-(2-methoxy-2-oxoethoxy)-4-metho...)
Show SMILES COC(=O)COc1cc(ccc1OC)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C17H18N4O6/c1-20-15-13(16(23)21(2)17(20)24)18-14(19-15)9-5-6-10(25-3)11(7-9)27-8-12(22)26-4/h5-7H,8H2,1-4H3,(H,18,19)
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1.18E+4n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A3 (A3)


(Homo sapiens (Human))
BDBM175371
PNG
(1,3-Dimethyl-8-[4-{2-(piperidin-1-yl)-2-oxoethoxy}...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C20H23N5O4/c1-23-18-16(19(27)24(2)20(23)28)21-17(22-18)13-6-8-14(9-7-13)29-12-15(26)25-10-4-3-5-11-25/h6-9H,3-5,10-12H2,1-2H3,(H,21,22)
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1.30E+4n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A3 (A3)


(Homo sapiens (Human))
BDBM175375
PNG
(1,3-Dimethyl-8-[4-{2-(imidazol-1-yl)-2-oxoethoxy}-...)
Show SMILES CN1C2N=C(NC2C(=O)N(C)C1=O)c1ccc(OCC(=O)n2ccnc2)cc1
Show InChI InChI=1S/C18H18N6O4/c1-22-16-14(17(26)23(2)18(22)27)20-15(21-16)11-3-5-12(6-4-11)28-9-13(25)24-8-7-19-10-24/h3-8,10,14,16H,9H2,1-2H3,(H,20,21)
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>3.00E+4n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM175384
PNG
(1,3-Dimethyl-8-[3-{2-(imidazol-1-yl)-2-oxoethoxy}-...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1cccc(OCC(=O)n2ccnc2)c1
Show InChI InChI=1S/C18H16N6O4/c1-22-16-14(17(26)23(2)18(22)27)20-15(21-16)11-4-3-5-12(8-11)28-9-13(25)24-7-6-19-10-24/h3-8,10H,9H2,1-2H3,(H,20,21)
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>3.00E+4n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM175366
PNG
(1,3-Dimethyl-8-[{4-(2-methoxy-2-oxoethoxy)-3-metho...)
Show SMILES COC(=O)COc1ccc(cc1OC)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C17H18N4O6/c1-20-15-13(16(23)21(2)17(20)24)18-14(19-15)9-5-6-10(11(7-9)25-3)27-8-12(22)26-4/h5-7H,8H2,1-4H3,(H,18,19)
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>3.00E+4n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM175384
PNG
(1,3-Dimethyl-8-[3-{2-(imidazol-1-yl)-2-oxoethoxy}-...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1cccc(OCC(=O)n2ccnc2)c1
Show InChI InChI=1S/C18H16N6O4/c1-22-16-14(17(26)23(2)18(22)27)20-15(21-16)11-4-3-5-12(8-11)28-9-13(25)24-7-6-19-10-24/h3-8,10H,9H2,1-2H3,(H,20,21)
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>3.00E+4n/an/an/an/an/an/an/an/a



Panjab University



Assay Description
Dissociation constants at A1, A2A and A3 receptors (Ki-values) were determined in radioligand competition experiments as reported earlier [19,20]. Al...


Bioorg Chem 65: 26-37 (2016)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2C53JN1
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50310923
PNG
(CHEMBL1077943 | US9120807, 6 | {6-Methylamino-2-[(...)
Show SMILES CNc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
Show InChI InChI=1S/C18H15N5OS2/c1-19-14-8-12-17(26-14)15(16(24)13-5-3-7-25-13)23-18(22-12)21-10-11-4-2-6-20-9-11/h2-9,19H,10H2,1H3,(H,21,22,23)
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n/an/a 1.40n/an/an/an/an/an/a



Vernalis (R&D) Ltd.

US Patent


Assay Description
The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique...


US Patent US9120807 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PDH
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50310923
PNG
(CHEMBL1077943 | US9120807, 6 | {6-Methylamino-2-[(...)
Show SMILES CNc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
Show InChI InChI=1S/C18H15N5OS2/c1-19-14-8-12-17(26-14)15(16(24)13-5-3-7-25-13)23-18(22-12)21-10-11-4-2-6-20-9-11/h2-9,19H,10H2,1H3,(H,21,22,23)
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n/an/a 3.5n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human adeosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 19: 5945-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.040
BindingDB Entry DOI: 10.7270/Q2W09611
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50310925
PNG
(CHEMBL1081160 | US9120807, 7 | {6-dimethylamino-2-...)
Show SMILES CN(C)c1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
Show InChI InChI=1S/C19H17N5OS2/c1-24(2)15-9-13-18(27-15)16(17(25)14-6-4-8-26-14)23-19(22-13)21-11-12-5-3-7-20-10-12/h3-10H,11H2,1-2H3,(H,21,22,23)
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n/an/a 6.5n/an/an/an/an/an/a



Vernalis (R&D) Ltd.

US Patent


Assay Description
The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique...


US Patent US9120807 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PDH
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50310924
PNG
(CHEMBL1080421 | US9120807, 8 | {6-Ethylamino-2-[(p...)
Show SMILES CCNc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
Show InChI InChI=1S/C19H17N5OS2/c1-2-21-15-9-13-18(27-15)16(17(25)14-6-4-8-26-14)24-19(23-13)22-11-12-5-3-7-20-10-12/h3-10,21H,2,11H2,1H3,(H,22,23,24)
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n/an/a 6.70n/an/an/an/an/an/a



Vernalis (R&D) Ltd.

US Patent


Assay Description
The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique...


US Patent US9120807 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PDH
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50310922
PNG
(CHEMBL1080241 | US9120807, 9 | {6-Amino-2-[(pyridi...)
Show SMILES Nc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
Show InChI InChI=1S/C17H13N5OS2/c18-13-7-11-16(25-13)14(15(23)12-4-2-6-24-12)22-17(21-11)20-9-10-3-1-5-19-8-10/h1-8H,9,18H2,(H,20,21,22)
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n/an/a 7.10n/an/an/an/an/an/a



Vernalis (R&D) Ltd.

US Patent


Assay Description
The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique...


US Patent US9120807 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PDH
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50310924
PNG
(CHEMBL1080421 | US9120807, 8 | {6-Ethylamino-2-[(p...)
Show SMILES CCNc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
Show InChI InChI=1S/C19H17N5OS2/c1-2-21-15-9-13-18(27-15)16(17(25)14-6-4-8-26-14)24-19(23-13)22-11-12-5-3-7-20-10-12/h3-10,21H,2,11H2,1H3,(H,22,23,24)
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PubMed
n/an/a 19n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human adeosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 19: 5945-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.040
BindingDB Entry DOI: 10.7270/Q2W09611
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50310925
PNG
(CHEMBL1081160 | US9120807, 7 | {6-dimethylamino-2-...)
Show SMILES CN(C)c1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
Show InChI InChI=1S/C19H17N5OS2/c1-24(2)15-9-13-18(27-15)16(17(25)14-6-4-8-26-14)23-19(22-13)21-11-12-5-3-7-20-10-12/h3-10H,11H2,1-2H3,(H,21,22,23)
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n/an/a 19.4n/an/an/an/an/an/a



Vernalis (R&D) Ltd.

US Patent


Assay Description
The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique...


US Patent US9120807 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PDH
More data for this
Ligand-Target Pair
Adenosine receptor A3 (A3)


(Homo sapiens (Human))
BDBM50310923
PNG
(CHEMBL1077943 | US9120807, 6 | {6-Methylamino-2-[(...)
Show SMILES CNc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
Show InChI InChI=1S/C18H15N5OS2/c1-19-14-8-12-17(26-14)15(16(24)13-5-3-7-25-13)23-18(22-12)21-10-11-4-2-6-20-9-11/h2-9,19H,10H2,1H3,(H,21,22,23)
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n/an/a 22.9n/an/an/an/an/an/a



Vernalis (R&D) Ltd.

US Patent


Assay Description
The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique...


US Patent US9120807 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PDH
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50310922
PNG
(CHEMBL1080241 | US9120807, 9 | {6-Amino-2-[(pyridi...)
Show SMILES Nc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
Show InChI InChI=1S/C17H13N5OS2/c18-13-7-11-16(25-13)14(15(23)12-4-2-6-24-12)22-17(21-11)20-9-10-3-1-5-19-8-10/h1-8H,9,18H2,(H,20,21,22)
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PubMed
n/an/a 32n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human adeosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 19: 5945-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.040
BindingDB Entry DOI: 10.7270/Q2W09611
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM177999
PNG
(US9120807, 11)
Show SMILES CCc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
Show InChI InChI=1S/C19H16N4OS2/c1-2-13-9-14-18(26-13)16(17(24)15-6-4-8-25-15)23-19(22-14)21-11-12-5-3-7-20-10-12/h3-10H,2,11H2,1H3,(H,21,22,23)
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n/an/a 36.7n/an/an/an/an/an/a



Vernalis (R&D) Ltd.

US Patent


Assay Description
The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique...


US Patent US9120807 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PDH
More data for this
Ligand-Target Pair
Adenosine receptor A3 (A3)


(Homo sapiens (Human))
BDBM50310924
PNG
(CHEMBL1080421 | US9120807, 8 | {6-Ethylamino-2-[(p...)
Show SMILES CCNc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
Show InChI InChI=1S/C19H17N5OS2/c1-2-21-15-9-13-18(27-15)16(17(25)14-6-4-8-26-14)24-19(23-13)22-11-12-5-3-7-20-10-12/h3-10,21H,2,11H2,1H3,(H,22,23,24)
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n/an/a 37.3n/an/an/an/an/an/a



Vernalis (R&D) Ltd.

US Patent


Assay Description
The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique...


US Patent US9120807 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PDH
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50310925
PNG
(CHEMBL1081160 | US9120807, 7 | {6-dimethylamino-2-...)
Show SMILES CN(C)c1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
Show InChI InChI=1S/C19H17N5OS2/c1-24(2)15-9-13-18(27-15)16(17(25)14-6-4-8-26-14)23-19(22-13)21-11-12-5-3-7-20-10-12/h3-10H,11H2,1-2H3,(H,21,22,23)
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PubMed
n/an/a 39n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human adeosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 19: 5945-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.040
BindingDB Entry DOI: 10.7270/Q2W09611
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM177998
PNG
(US9120807, 10)
Show SMILES C=Cc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
Show InChI InChI=1S/C19H14N4OS2/c1-2-13-9-14-18(26-13)16(17(24)15-6-4-8-25-15)23-19(22-14)21-11-12-5-3-7-20-10-12/h2-10H,1,11H2,(H,21,22,23)
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n/an/a 52.3n/an/an/an/an/an/a



Vernalis (R&D) Ltd.

US Patent


Assay Description
The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique...


US Patent US9120807 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PDH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50310923
PNG
(CHEMBL1077943 | US9120807, 6 | {6-Methylamino-2-[(...)
Show SMILES CNc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
Show InChI InChI=1S/C18H15N5OS2/c1-19-14-8-12-17(26-14)15(16(24)13-5-3-7-25-13)23-18(22-12)21-10-11-4-2-6-20-9-11/h2-9,19H,10H2,1H3,(H,21,22,23)
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n/an/a 57.6n/an/an/an/an/an/a



Vernalis (R&D) Ltd.

US Patent


Assay Description
The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique...


US Patent US9120807 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PDH
More data for this
Ligand-Target Pair
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