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10 similar compounds to monomer 175384

Compile data set for download or QSAR
Wt: 343.3
BDBM50279445
Wt: 371.4
BDBM50279446
Wt: 385.4
BDBM50279448
Wt: 410.3
BDBM175393
Wt: 344.3
BDBM175365
Wt: 400.4
BDBM175377
Wt: 428.4
BDBM175378
Wt: 383.4
BDBM175379
Wt: 399.4
BDBM175382
Wt: 412.4
BDBM175383

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 34 hits for monomerid = 50279445,50279446,50279448,175393,175365,175377,175378,175379,175382,175383   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50279446
PNG
(8-[3-(2-Diethylaminoethoxy)phenyl]-1,3-dimethylxan...)
Show SMILES CCN(CC)CCOc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C19H25N5O3/c1-5-24(6-2)10-11-27-14-9-7-8-13(12-14)16-20-15-17(21-16)22(3)19(26)23(4)18(15)25/h7-9,12H,5-6,10-11H2,1-4H3,(H,20,21)
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100n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM-241385 from human cloned adenosine A2A receptor expressed in HEK293 cells by scintillation counting


Eur J Med Chem 44: 2122-7 (2009)


Article DOI: 10.1016/j.ejmech.2008.10.017
BindingDB Entry DOI: 10.7270/Q2S182CW
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM175377
PNG
(1,3-Dimethyl-8-[3-{2-(dimethylaminoethylamino)-2-o...)
Show SMILES CN(C)CCNC(=O)COc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C19H24N6O4/c1-23(2)9-8-20-14(26)11-29-13-7-5-6-12(10-13)16-21-15-17(22-16)24(3)19(28)25(4)18(15)27/h5-7,10H,8-9,11H2,1-4H3,(H,20,26)(H,21,22)
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163n/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))
BDBM175378
PNG
(8-[3-{2-(Diethylaminoethylamino)-2-oxoethoxy}-phen...)
Show SMILES CCN(CC)CCNC(=O)COc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C21H28N6O4/c1-5-27(6-2)11-10-22-16(28)13-31-15-9-7-8-14(12-15)18-23-17-19(24-18)25(3)21(30)26(4)20(17)29/h7-9,12H,5-6,10-11,13H2,1-4H3,(H,22,28)(H,23,24)
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179n/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 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 A2a


(Homo sapiens (Human))
BDBM50279445
PNG
(8-[3-(2-Dimethylaminoethoxy)phenyl]-1,3-dimethylxa...)
Show SMILES CN(C)CCOc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C17H21N5O3/c1-20(2)8-9-25-12-7-5-6-11(10-12)14-18-13-15(19-14)21(3)17(24)22(4)16(13)23/h5-7,10H,8-9H2,1-4H3,(H,18,19)
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400n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM-241385 from human cloned adenosine A2A receptor expressed in HEK293 cells by scintillation counting


Eur J Med Chem 44: 2122-7 (2009)


Article DOI: 10.1016/j.ejmech.2008.10.017
BindingDB Entry DOI: 10.7270/Q2S182CW
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM175383
PNG
(1,3-Dimethyl-8-[3-{2-(1-methylpiperazin-4-yl)-2-ox...)
Show SMILES CN1CCN(CC1)C(=O)COc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C20H24N6O4/c1-23-7-9-26(10-8-23)15(27)12-30-14-6-4-5-13(11-14)17-21-16-18(22-17)24(2)20(29)25(3)19(16)28/h4-6,11H,7-10,12H2,1-3H3,(H,21,22)
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561n/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))
BDBM175382
PNG
(1,3-Dimethyl-8-[3-{2-(morpholin-1-yl)-2-oxoethoxy}...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1cccc(OCC(=O)N2CCOCC2)c1
Show InChI InChI=1S/C19H21N5O5/c1-22-17-15(18(26)23(2)19(22)27)20-16(21-17)12-4-3-5-13(10-12)29-11-14(25)24-6-8-28-9-7-24/h3-5,10H,6-9,11H2,1-2H3,(H,20,21)
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679n/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))
BDBM175377
PNG
(1,3-Dimethyl-8-[3-{2-(dimethylaminoethylamino)-2-o...)
Show SMILES CN(C)CCNC(=O)COc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C19H24N6O4/c1-23(2)9-8-20-14(26)11-29-13-7-5-6-12(10-13)16-21-15-17(22-16)24(3)19(28)25(4)18(15)27/h5-7,10H,8-9,11H2,1-4H3,(H,20,26)(H,21,22)
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683n/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))
BDBM50279445
PNG
(8-[3-(2-Dimethylaminoethoxy)phenyl]-1,3-dimethylxa...)
Show SMILES CN(C)CCOc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C17H21N5O3/c1-20(2)8-9-25-12-7-5-6-11(10-12)14-18-13-15(19-14)21(3)17(24)22(4)16(13)23/h5-7,10H,8-9H2,1-4H3,(H,18,19)
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800n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHOK1 cells by scintillation counting


Eur J Med Chem 44: 2122-7 (2009)


Article DOI: 10.1016/j.ejmech.2008.10.017
BindingDB Entry DOI: 10.7270/Q2S182CW
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM175378
PNG
(8-[3-{2-(Diethylaminoethylamino)-2-oxoethoxy}-phen...)
Show SMILES CCN(CC)CCNC(=O)COc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C21H28N6O4/c1-5-27(6-2)11-10-22-16(28)13-31-15-9-7-8-14(12-15)18-23-17-19(24-18)25(3)21(30)26(4)20(17)29/h7-9,12H,5-6,10-11,13H2,1-4H3,(H,22,28)(H,23,24)
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1.22E+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))
BDBM50279448
PNG
(1,3-Dimethyl-8-[3-(2-morpholin-4-ylethoxy)-phenyl]...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1cccc(OCCN2CCOCC2)c1
Show InChI InChI=1S/C19H23N5O4/c1-22-17-15(18(25)23(2)19(22)26)20-16(21-17)13-4-3-5-14(12-13)28-11-8-24-6-9-27-10-7-24/h3-5,12H,6-11H2,1-2H3,(H,20,21)
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1.40E+3n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM-241385 from human cloned adenosine A2A receptor expressed in HEK293 cells by scintillation counting


Eur J Med Chem 44: 2122-7 (2009)


Article DOI: 10.1016/j.ejmech.2008.10.017
BindingDB Entry DOI: 10.7270/Q2S182CW
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM175383
PNG
(1,3-Dimethyl-8-[3-{2-(1-methylpiperazin-4-yl)-2-ox...)
Show SMILES CN1CCN(CC1)C(=O)COc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C20H24N6O4/c1-23-7-9-26(10-8-23)15(27)12-30-14-6-4-5-13(11-14)17-21-16-18(22-17)24(2)20(29)25(3)19(16)28/h4-6,11H,7-10,12H2,1-3H3,(H,21,22)
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1.90E+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))
BDBM50279448
PNG
(1,3-Dimethyl-8-[3-(2-morpholin-4-ylethoxy)-phenyl]...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1cccc(OCCN2CCOCC2)c1
Show InChI InChI=1S/C19H23N5O4/c1-22-17-15(18(25)23(2)19(22)26)20-16(21-17)13-4-3-5-14(12-13)28-11-8-24-6-9-27-10-7-24/h3-5,12H,6-11H2,1-2H3,(H,20,21)
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2.10E+3n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHOK1 cells by scintillation counting


Eur J Med Chem 44: 2122-7 (2009)


Article DOI: 10.1016/j.ejmech.2008.10.017
BindingDB Entry DOI: 10.7270/Q2S182CW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM175377
PNG
(1,3-Dimethyl-8-[3-{2-(dimethylaminoethylamino)-2-o...)
Show SMILES CN(C)CCNC(=O)COc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C19H24N6O4/c1-23(2)9-8-20-14(26)11-29-13-7-5-6-12(10-13)16-21-15-17(22-16)24(3)19(28)25(4)18(15)27/h5-7,10H,8-9,11H2,1-4H3,(H,20,26)(H,21,22)
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2.83E+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 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 A2b


(Homo sapiens (Human))
BDBM175378
PNG
(8-[3-{2-(Diethylaminoethylamino)-2-oxoethoxy}-phen...)
Show SMILES CCN(CC)CCNC(=O)COc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C21H28N6O4/c1-5-27(6-2)11-10-22-16(28)13-31-15-9-7-8-14(12-15)18-23-17-19(24-18)25(3)21(30)26(4)20(17)29/h7-9,12H,5-6,10-11,13H2,1-4H3,(H,22,28)(H,23,24)
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4.91E+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))
BDBM175382
PNG
(1,3-Dimethyl-8-[3-{2-(morpholin-1-yl)-2-oxoethoxy}...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1cccc(OCC(=O)N2CCOCC2)c1
Show InChI InChI=1S/C19H21N5O5/c1-22-17-15(18(26)23(2)19(22)27)20-16(21-17)12-4-3-5-13(10-12)29-11-14(25)24-6-8-28-9-7-24/h3-5,10H,6-9,11H2,1-2H3,(H,20,21)
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5.37E+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))
BDBM175383
PNG
(1,3-Dimethyl-8-[3-{2-(1-methylpiperazin-4-yl)-2-ox...)
Show SMILES CN1CCN(CC1)C(=O)COc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C20H24N6O4/c1-23-7-9-26(10-8-23)15(27)12-30-14-6-4-5-13(11-14)17-21-16-18(22-17)24(2)20(29)25(3)19(16)28/h4-6,11H,7-10,12H2,1-3H3,(H,21,22)
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PubMed
5.67E+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))
BDBM175393
PNG
(1,3-Dimethyl-8-[{4-(2-(imidazol-1-yl)-2-oxoethoxy)...)
Show SMILES COc1cc(ccc1OCC(=O)n1ccnc1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C19H18N6O5/c1-23-17-15(18(27)24(2)19(23)28)21-16(22-17)11-4-5-12(13(8-11)29-3)30-9-14(26)25-7-6-20-10-25/h4-8,10H,9H2,1-3H3,(H,21,22)
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7.74E+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))
BDBM175382
PNG
(1,3-Dimethyl-8-[3-{2-(morpholin-1-yl)-2-oxoethoxy}...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1cccc(OCC(=O)N2CCOCC2)c1
Show InChI InChI=1S/C19H21N5O5/c1-22-17-15(18(26)23(2)19(22)27)20-16(21-17)12-4-3-5-13(10-12)29-11-14(25)24-6-8-28-9-7-24/h3-5,10H,6-9,11H2,1-2H3,(H,20,21)
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PubMed
7.90E+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))
BDBM175383
PNG
(1,3-Dimethyl-8-[3-{2-(1-methylpiperazin-4-yl)-2-ox...)
Show SMILES CN1CCN(CC1)C(=O)COc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C20H24N6O4/c1-23-7-9-26(10-8-23)15(27)12-30-14-6-4-5-13(11-14)17-21-16-18(22-17)24(2)20(29)25(3)19(16)28/h4-6,11H,7-10,12H2,1-3H3,(H,21,22)
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8.21E+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))
BDBM175378
PNG
(8-[3-{2-(Diethylaminoethylamino)-2-oxoethoxy}-phen...)
Show SMILES CCN(CC)CCNC(=O)COc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C21H28N6O4/c1-5-27(6-2)11-10-22-16(28)13-31-15-9-7-8-14(12-15)18-23-17-19(24-18)25(3)21(30)26(4)20(17)29/h7-9,12H,5-6,10-11,13H2,1-4H3,(H,22,28)(H,23,24)
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8.39E+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))
BDBM175377
PNG
(1,3-Dimethyl-8-[3-{2-(dimethylaminoethylamino)-2-o...)
Show SMILES CN(C)CCNC(=O)COc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C19H24N6O4/c1-23(2)9-8-20-14(26)11-29-13-7-5-6-12(10-13)16-21-15-17(22-16)24(3)19(28)25(4)18(15)27/h5-7,10H,8-9,11H2,1-4H3,(H,20,26)(H,21,22)
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PubMed
8.97E+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))
BDBM175382
PNG
(1,3-Dimethyl-8-[3-{2-(morpholin-1-yl)-2-oxoethoxy}...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1cccc(OCC(=O)N2CCOCC2)c1
Show InChI InChI=1S/C19H21N5O5/c1-22-17-15(18(26)23(2)19(22)27)20-16(21-17)12-4-3-5-13(10-12)29-11-14(25)24-6-8-28-9-7-24/h3-5,10H,6-9,11H2,1-2H3,(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))
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))
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 A1


(Homo sapiens (Human))
BDBM50279446
PNG
(8-[3-(2-Diethylaminoethoxy)phenyl]-1,3-dimethylxan...)
Show SMILES CCN(CC)CCOc1cccc(c1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C19H25N5O3/c1-5-24(6-2)10-11-27-14-9-7-8-13(12-14)16-20-15-17(21-16)22(3)19(26)23(4)18(15)25/h7-9,12H,5-6,10-11H2,1-4H3,(H,20,21)
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PubMed
1.40E+4n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHOK1 cells by scintillation counting


Eur J Med Chem 44: 2122-7 (2009)


Article DOI: 10.1016/j.ejmech.2008.10.017
BindingDB Entry DOI: 10.7270/Q2S182CW
More data for this
Ligand-Target Pair
Adenosine receptor A3 (A3)


(Homo sapiens (Human))
BDBM175393
PNG
(1,3-Dimethyl-8-[{4-(2-(imidazol-1-yl)-2-oxoethoxy)...)
Show SMILES COc1cc(ccc1OCC(=O)n1ccnc1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C19H18N6O5/c1-23-17-15(18(27)24(2)19(23)28)21-16(22-17)11-4-5-12(13(8-11)29-3)30-9-14(26)25-7-6-20-10-25/h4-8,10H,9H2,1-3H3,(H,21,22)
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PubMed
>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))
BDBM175393
PNG
(1,3-Dimethyl-8-[{4-(2-(imidazol-1-yl)-2-oxoethoxy)...)
Show SMILES COc1cc(ccc1OCC(=O)n1ccnc1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C19H18N6O5/c1-23-17-15(18(27)24(2)19(23)28)21-16(22-17)11-4-5-12(13(8-11)29-3)30-9-14(26)25-7-6-20-10-25/h4-8,10H,9H2,1-3H3,(H,21,22)
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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))
BDBM175393
PNG
(1,3-Dimethyl-8-[{4-(2-(imidazol-1-yl)-2-oxoethoxy)...)
Show SMILES COc1cc(ccc1OCC(=O)n1ccnc1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C19H18N6O5/c1-23-17-15(18(27)24(2)19(23)28)21-16(22-17)11-4-5-12(13(8-11)29-3)30-9-14(26)25-7-6-20-10-25/h4-8,10H,9H2,1-3H3,(H,21,22)
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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