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Compile Data Set for Download or QSAR

Found 1307 hits with Last Name = 'tosh' and Initial = 'dk'   
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


(Mus musculus)
BDBM434813
PNG
(US10577368, Compound 26)
Show SMILES CNC(=O)[C@]12CC1[C@H]([C@H](O)C2O)n1cnc2c(NC3CC3c3ccc(F)c(F)c3)nc(nc12)C#Cc1ccccc1
Show InChI InChI=1S/C30H26F2N6O3/c1-33-29(41)30-13-18(30)24(25(39)26(30)40)38-14-34-23-27(35-21-12-17(21)16-8-9-19(31)20(32)11-16)36-22(37-28(23)38)10-7-15-5-3-2-4-6-15/h2-6,8-9,11,14,17-18,21,24-26,39-40H,12-13H2,1H3,(H,33,41)(H,35,36,37)/t17?,18?,21?,24-,25+,26?,30-/m1/s1
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0n/an/an/an/an/an/an/an/a



The United States of America, as represented by the Secretary, Department of Health and Human Services; Saint Louis University

US Patent


Assay Description
[3H]RóN6-Phenylisopropyladenosine (40, [3H]R-PIA, 63 Ci/mmol), [3H](2-[p-(2-carboxyethyl)phenyl-ethylamino]-5′-N-ethylcarboxamido-adenosine) (4...


US Patent US10577368 (2020)


BindingDB Entry DOI: 10.7270/Q2HH6NGV
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50252829
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...)
Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H19IN6O3S/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+/m0/s1
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0.25n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells


J Med Chem 51: 6609-13 (2008)


Article DOI: 10.1021/jm8008647
BindingDB Entry DOI: 10.7270/Q2XG9QZG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300289
PNG
((1R,2R,3S,4R,5S)-4-(2-chloro-6-(3-chlorobenzylamin...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12
Show InChI InChI=1S/C20H20Cl2N6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(22)27-17(12)28)24-7-9-3-2-4-10(21)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20-/m1/s1
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0.290n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7580-92 (2009)


Article DOI: 10.1021/jm900426g
BindingDB Entry DOI: 10.7270/Q2ZC82WM
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50163020
PNG
((1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-chlo...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12
Show InChI InChI=1S/C20H20Cl2N6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(22)27-17(12)28)24-7-9-3-2-4-10(21)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20+/m1/s1
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0.290n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
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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0.330n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from rat adenosine A3 receptor expressed in CHO cells


J Med Chem 51: 6609-13 (2008)


Article DOI: 10.1021/jm8008647
BindingDB Entry DOI: 10.7270/Q2XG9QZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50379109
PNG
(CHEMBL2012678)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@H]3C[C@H]4CC[C@H]3C4)nc(Cl)nc12
Show InChI InChI=1S/C18H22ClN5O2/c19-18-22-16(21-11-4-7-1-2-8(11)3-7)12-17(23-18)24(6-20-12)13-9-5-10(9)14(25)15(13)26/h6-11,13-15,25-26H,1-5H2,(H,21,22,23)/t7-,8-,9-,10+,11-,13+,14+,15-/m0/s1
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0.340n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA from rat forebrain adenosine receptor-1


ACS Med Chem Lett 2: 626-631 (2011)


Article DOI: 10.1021/ml200114q
BindingDB Entry DOI: 10.7270/Q2MG7QGN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50180197
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-(3-iodobenzylamino)-9H...)
Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O3S/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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0.380n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells


J Med Chem 50: 3159-62 (2007)


Article DOI: 10.1021/jm070259t
BindingDB Entry DOI: 10.7270/Q2513XXX
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50180197
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-(3-iodobenzylamino)-9H...)
Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O3S/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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0.380n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 1612-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.070
BindingDB Entry DOI: 10.7270/Q2RN38QV
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50180197
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-(3-iodobenzylamino)-9H...)
Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O3S/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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0.380n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells


J Med Chem 51: 6609-13 (2008)


Article DOI: 10.1021/jm8008647
BindingDB Entry DOI: 10.7270/Q2XG9QZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM434802
PNG
(US10577368, Compound 100)
Show SMILES CNC(=O)[C@]12CC1[C@H]([C@H](O)C2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Br)s1
Show InChI InChI=1S/C20H19BrN6O3S/c1-22-17-13-18(26-12(25-17)6-4-9-3-5-11(21)31-9)27(8-24-13)14-10-7-20(10,19(30)23-2)16(29)15(14)28/h3,5,8,10,14-16,28-29H,7H2,1-2H3,(H,23,30)(H,22,25,26)/t10?,14-,15+,16?,20-/m1/s1
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US Patent
0.440n/an/an/an/an/an/an/an/a



The United States of America, as represented by the Secretary, Department of Health and Human Services; Saint Louis University

US Patent


Assay Description
[3H]RóN6-Phenylisopropyladenosine (40, [3H]R-PIA, 63 Ci/mmol), [3H](2-[p-(2-carboxyethyl)phenyl-ethylamino]-5′-N-ethylcarboxamido-adenosine) (4...


US Patent US10577368 (2020)


BindingDB Entry DOI: 10.7270/Q2HH6NGV
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50069813
PNG
(CHEMBL3407785)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Br)s1
Show InChI InChI=1S/C20H19BrN6O3S/c1-22-17-13-18(26-12(25-17)6-4-9-3-5-11(21)31-9)27(8-24-13)14-10-7-20(10,19(30)23-2)16(29)15(14)28/h3,5,8,10,14-16,28-29H,7H2,1-2H3,(H,23,30)(H,22,25,26)/t10-,14-,15+,16+,20+/m1/s1
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0.440n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM434800
PNG
(US10577368, Compound 16)
Show SMILES CNC(=O)[C@]12CC1[C@H]([C@H](O)C2O)n1cnc2c(NC)nc(nc12)C#Cc1ccsc1
Show InChI InChI=1S/C20H20N6O3S/c1-21-17-13-18(25-12(24-17)4-3-10-5-6-30-8-10)26(9-23-13)14-11-7-20(11,19(29)22-2)16(28)15(14)27/h5-6,8-9,11,14-16,27-28H,7H2,1-2H3,(H,22,29)(H,21,24,25)/t11?,14-,15+,16?,20-/m1/s1
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0.520n/an/an/an/an/an/an/an/a



The United States of America, as represented by the Secretary, Department of Health and Human Services; Saint Louis University

US Patent


Assay Description
[3H]RóN6-Phenylisopropyladenosine (40, [3H]R-PIA, 63 Ci/mmol), [3H](2-[p-(2-carboxyethyl)phenyl-ethylamino]-5′-N-ethylcarboxamido-adenosine) (4...


US Patent US10577368 (2020)


BindingDB Entry DOI: 10.7270/Q2HH6NGV
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50069988
PNG
(CHEMBL3407782)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccsc1
Show InChI InChI=1S/C20H20N6O3S/c1-21-17-13-18(25-12(24-17)4-3-10-5-6-30-8-10)26(9-23-13)14-11-7-20(11,19(29)22-2)16(28)15(14)27/h5-6,8-9,11,14-16,27-28H,7H2,1-2H3,(H,22,29)(H,21,24,25)/t11-,14-,15+,16+,20+/m1/s1
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0.520n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389134
PNG
(CHEMBL2064639)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)cc1
Show InChI InChI=1S/C22H21FN6O3/c1-24-19-15-20(28-14(27-19)8-5-11-3-6-12(23)7-4-11)29(10-26-15)16-13-9-22(13,21(32)25-2)18(31)17(16)30/h3-4,6-7,10,13,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t13-,16-,17+,18+,22+/m1/s1
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0.530n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389134
PNG
(CHEMBL2064639)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)cc1
Show InChI InChI=1S/C22H21FN6O3/c1-24-19-15-20(28-14(27-19)8-5-11-3-6-12(23)7-4-11)29(10-26-15)16-13-9-22(13,21(32)25-2)18(31)17(16)30/h3-4,6-7,10,13,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t13-,16-,17+,18+,22+/m1/s1
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0.530n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM434831
PNG
(US10577368, Compound 113)
Show SMILES CNC(=O)[C@]12CC1[C@H]([C@H](O)C2O)n1cnc2c(NC)nc(N=[N+]=[N-])nc12
Show InChI InChI=1S/C14H17N9O3/c1-16-10-6-11(20-13(19-10)21-22-15)23(4-18-6)7-5-3-14(5,12(26)17-2)9(25)8(7)24/h4-5,7-9,24-25H,3H2,1-2H3,(H,17,26)(H,16,19,20)/t5?,7-,8+,9?,14-/m1/s1
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0.540n/an/an/an/an/an/an/an/a



The United States of America, as represented by the Secretary, Department of Health and Human Services; Saint Louis University

US Patent


Assay Description
[3H]RóN6-Phenylisopropyladenosine (40, [3H]R-PIA, 63 Ci/mmol), [3H](2-[p-(2-carboxyethyl)phenyl-ethylamino]-5′-N-ethylcarboxamido-adenosine) (4...


US Patent US10577368 (2020)


BindingDB Entry DOI: 10.7270/Q2HH6NGV
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))
BDBM50500133
PNG
(CHEMBL3747303)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(N=[N+]=[N-])nc12
Show InChI InChI=1S/C14H17N9O3/c1-16-10-6-11(20-13(19-10)21-22-15)23(4-18-6)7-5-3-14(5,12(26)17-2)9(25)8(7)24/h4-5,7-9,24-25H,3H2,1-2H3,(H,17,26)(H,16,19,20)/t5-,7-,8+,9+,14+/m1/s1
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0.540n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane...


Medchemcomm 6: 555-563


BindingDB Entry DOI: 10.7270/Q2DB84W4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM434799
PNG
(US10577368, Compound 8)
Show SMILES CNC(=O)[C@]12CC1[C@H]([C@H](O)C2O)n1cnc2c(NC)nc(nc12)C#Cc1cccs1
Show InChI InChI=1S/C20H20N6O3S/c1-21-17-13-18(25-12(24-17)6-5-10-4-3-7-30-10)26(9-23-13)14-11-8-20(11,19(29)22-2)16(28)15(14)27/h3-4,7,9,11,14-16,27-28H,8H2,1-2H3,(H,22,29)(H,21,24,25)/t11?,14-,15+,16?,20-/m1/s1
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0.570n/an/an/an/an/an/an/an/a



The United States of America, as represented by the Secretary, Department of Health and Human Services; Saint Louis University

US Patent


Assay Description
[3H]RóN6-Phenylisopropyladenosine (40, [3H]R-PIA, 63 Ci/mmol), [3H](2-[p-(2-carboxyethyl)phenyl-ethylamino]-5′-N-ethylcarboxamido-adenosine) (4...


US Patent US10577368 (2020)


BindingDB Entry DOI: 10.7270/Q2HH6NGV
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50069857
PNG
(CHEMBL3407783)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cccs1
Show InChI InChI=1S/C20H20N6O3S/c1-21-17-13-18(25-12(24-17)6-5-10-4-3-7-30-10)26(9-23-13)14-11-8-20(11,19(29)22-2)16(28)15(14)27/h3-4,7,9,11,14-16,27-28H,8H2,1-2H3,(H,22,29)(H,21,24,25)/t11-,14-,15+,16+,20+/m1/s1
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0.570n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389135
PNG
(CHEMBL2064640)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccc1Cl
Show InChI InChI=1S/C22H21ClN6O3/c1-24-19-15-20(28-14(27-19)8-7-11-5-3-4-6-13(11)23)29(10-26-15)16-12-9-22(12,21(32)25-2)18(31)17(16)30/h3-6,10,12,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t12-,16-,17+,18+,22+/m1/s1
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0.580n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM434826
PNG
(US10577368, Compound 111)
Show SMILES CNC(=O)[C@]12CC1[C@H]([C@H](O)C2O)n1cnc2c(NC)nc(nc12)-n1cc(nn1)-c1ccc(Br)s1
Show InChI InChI=1S/C20H20BrN9O3S/c1-22-16-12-17(26-19(25-16)30-6-9(27-28-30)10-3-4-11(21)34-10)29(7-24-12)13-8-5-20(8,18(33)23-2)15(32)14(13)31/h3-4,6-8,13-15,31-32H,5H2,1-2H3,(H,23,33)(H,22,25,26)/t8?,13-,14+,15?,20-/m1/s1
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0.580n/an/an/an/an/an/an/an/a



The United States of America, as represented by the Secretary, Department of Health and Human Services; Saint Louis University

US Patent


Assay Description
[3H]RóN6-Phenylisopropyladenosine (40, [3H]R-PIA, 63 Ci/mmol), [3H](2-[p-(2-carboxyethyl)phenyl-ethylamino]-5′-N-ethylcarboxamido-adenosine) (4...


US Patent US10577368 (2020)


BindingDB Entry DOI: 10.7270/Q2HH6NGV
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))
BDBM50500127
PNG
(CHEMBL3746778)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)-n1cc(nn1)-c1ccc(Br)s1
Show InChI InChI=1S/C20H20BrN9O3S/c1-22-16-12-17(26-19(25-16)30-6-9(27-28-30)10-3-4-11(21)34-10)29(7-24-12)13-8-5-20(8,18(33)23-2)15(32)14(13)31/h3-4,6-8,13-15,31-32H,5H2,1-2H3,(H,23,33)(H,22,25,26)/t8-,13-,14+,15+,20+/m1/s1
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0.580n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane...


Medchemcomm 6: 555-563


BindingDB Entry DOI: 10.7270/Q2DB84W4
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389135
PNG
(CHEMBL2064640)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccc1Cl
Show InChI InChI=1S/C22H21ClN6O3/c1-24-19-15-20(28-14(27-19)8-7-11-5-3-4-6-13(11)23)29(10-26-15)16-12-9-22(12,21(32)25-2)18(31)17(16)30/h3-6,10,12,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t12-,16-,17+,18+,22+/m1/s1
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0.580n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM434839
PNG
(US10577368, Compound 123)
Show SMILES CCNc1nc(N=[N+]=[N-])nc2n(cnc12)[C@@H]1C2C[C@@]2(C(O)[C@H]1O)C(=O)NC
Show InChI InChI=1S/C15H19N9O3/c1-3-18-11-7-12(21-14(20-11)22-23-16)24(5-19-7)8-6-4-15(6,13(27)17-2)10(26)9(8)25/h5-6,8-10,25-26H,3-4H2,1-2H3,(H,17,27)(H,18,20,21)/t6?,8-,9+,10?,15-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



The United States of America, as represented by the Secretary, Department of Health and Human Services; Saint Louis University

US Patent


Assay Description
[3H]RóN6-Phenylisopropyladenosine (40, [3H]R-PIA, 63 Ci/mmol), [3H](2-[p-(2-carboxyethyl)phenyl-ethylamino]-5′-N-ethylcarboxamido-adenosine) (4...


US Patent US10577368 (2020)


BindingDB Entry DOI: 10.7270/Q2HH6NGV
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50069982
PNG
(CHEMBL3407778)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccco1
Show InChI InChI=1S/C20H20N6O4/c1-21-17-13-18(25-12(24-17)6-5-10-4-3-7-30-10)26(9-23-13)14-11-8-20(11,19(29)22-2)16(28)15(14)27/h3-4,7,9,11,14-16,27-28H,8H2,1-2H3,(H,22,29)(H,21,24,25)/t11-,14-,15+,16+,20+/m1/s1
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0.620n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM434795
PNG
(US10577368, Compound 17)
Show SMILES CNC(=O)[C@]12CC1[C@H]([C@H](O)C2O)n1cnc2c(NC)nc(nc12)C#Cc1ccco1
Show InChI InChI=1S/C20H20N6O4/c1-21-17-13-18(25-12(24-17)6-5-10-4-3-7-30-10)26(9-23-13)14-11-8-20(11,19(29)22-2)16(28)15(14)27/h3-4,7,9,11,14-16,27-28H,8H2,1-2H3,(H,22,29)(H,21,24,25)/t11?,14-,15+,16?,20-/m1/s1
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0.620n/an/an/an/an/an/an/an/a



The United States of America, as represented by the Secretary, Department of Health and Human Services; Saint Louis University

US Patent


Assay Description
[3H]RóN6-Phenylisopropyladenosine (40, [3H]R-PIA, 63 Ci/mmol), [3H](2-[p-(2-carboxyethyl)phenyl-ethylamino]-5′-N-ethylcarboxamido-adenosine) (4...


US Patent US10577368 (2020)


BindingDB Entry DOI: 10.7270/Q2HH6NGV
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50069991
PNG
(CHEMBL3407768)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(OC)cc1
Show InChI InChI=1S/C23H24N6O4/c1-24-20-16-21(28-15(27-20)9-6-12-4-7-13(33-3)8-5-12)29(11-26-16)17-14-10-23(14,22(32)25-2)19(31)18(17)30/h4-5,7-8,11,14,17-19,30-31H,10H2,1-3H3,(H,25,32)(H,24,27,28)/t14-,17-,18+,19+,23+/m1/s1
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0.630n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM434783
PNG
(US10577368, Compound 11)
Show SMILES CNC(=O)[C@]12CC1[C@H]([C@H](O)C2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(OC)cc1
Show InChI InChI=1S/C23H24N6O4/c1-24-20-16-21(28-15(27-20)9-6-12-4-7-13(33-3)8-5-12)29(11-26-16)17-14-10-23(14,22(32)25-2)19(31)18(17)30/h4-5,7-8,11,14,17-19,30-31H,10H2,1-3H3,(H,25,32)(H,24,27,28)/t14?,17-,18+,19?,23-/m1/s1
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0.630n/an/an/an/an/an/an/an/a



The United States of America, as represented by the Secretary, Department of Health and Human Services; Saint Louis University

US Patent


Assay Description
[3H]RóN6-Phenylisopropyladenosine (40, [3H]R-PIA, 63 Ci/mmol), [3H](2-[p-(2-carboxyethyl)phenyl-ethylamino]-5′-N-ethylcarboxamido-adenosine) (4...


US Patent US10577368 (2020)


BindingDB Entry DOI: 10.7270/Q2HH6NGV
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))
BDBM50500126
PNG
(CHEMBL3746260)
Show SMILES CCNc1nc(N=[N+]=[N-])nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC
Show InChI InChI=1S/C15H19N9O3/c1-3-18-11-7-12(21-14(20-11)22-23-16)24(5-19-7)8-6-4-15(6,13(27)17-2)10(26)9(8)25/h5-6,8-10,25-26H,3-4H2,1-2H3,(H,17,27)(H,18,20,21)/t6-,8-,9+,10+,15+/m1/s1
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0.690n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane...


Medchemcomm 6: 555-563


BindingDB Entry DOI: 10.7270/Q2DB84W4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50379111
PNG
(CHEMBL2012674)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NC3CCC3)nc(Cl)nc12
Show InChI InChI=1S/C15H18ClN5O2/c16-15-19-13(18-6-2-1-3-6)9-14(20-15)21(5-17-9)10-7-4-8(7)11(22)12(10)23/h5-8,10-12,22-23H,1-4H2,(H,18,19,20)/t7-,8+,10+,11+,12-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA from rat forebrain adenosine receptor-1


ACS Med Chem Lett 2: 626-631 (2011)


Article DOI: 10.1021/ml200114q
BindingDB Entry DOI: 10.7270/Q2MG7QGN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50379123
PNG
(CHEMBL2012679)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@@H]3C[C@H]4CC[C@H]3C4)nc(Cl)nc12
Show InChI InChI=1S/C18H22ClN5O2/c19-18-22-16(21-11-4-7-1-2-8(11)3-7)12-17(23-18)24(6-20-12)13-9-5-10(9)14(25)15(13)26/h6-11,13-15,25-26H,1-5H2,(H,21,22,23)/t7-,8-,9-,10+,11+,13+,14+,15-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA from rat forebrain adenosine receptor-1


ACS Med Chem Lett 2: 626-631 (2011)


Article DOI: 10.1021/ml200114q
BindingDB Entry DOI: 10.7270/Q2MG7QGN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50069812
PNG
(CHEMBL3407784)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C20H19ClN6O3S/c1-22-17-13-18(26-12(25-17)6-4-9-3-5-11(21)31-9)27(8-24-13)14-10-7-20(10,19(30)23-2)16(29)15(14)28/h3,5,8,10,14-16,28-29H,7H2,1-2H3,(H,23,30)(H,22,25,26)/t10-,14-,15+,16+,20+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50069812
PNG
(CHEMBL3407784)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C20H19ClN6O3S/c1-22-17-13-18(26-12(25-17)6-4-9-3-5-11(21)31-9)27(8-24-13)14-10-7-20(10,19(30)23-2)16(29)15(14)28/h3,5,8,10,14-16,28-29H,7H2,1-2H3,(H,23,30)(H,22,25,26)/t10-,14-,15+,16+,20+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM434801
PNG
(US10577368, Compound 32)
Show SMILES CNC(=O)[C@]12CC1[C@H]([C@H](O)C2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C20H19ClN6O3S/c1-22-17-13-18(26-12(25-17)6-4-9-3-5-11(21)31-9)27(8-24-13)14-10-7-20(10,19(30)23-2)16(29)15(14)28/h3,5,8,10,14-16,28-29H,7H2,1-2H3,(H,23,30)(H,22,25,26)/t10?,14-,15+,16?,20-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



The United States of America, as represented by the Secretary, Department of Health and Human Services; Saint Louis University

US Patent


Assay Description
[3H]RóN6-Phenylisopropyladenosine (40, [3H]R-PIA, 63 Ci/mmol), [3H](2-[p-(2-carboxyethyl)phenyl-ethylamino]-5′-N-ethylcarboxamido-adenosine) (4...


US Patent US10577368 (2020)


BindingDB Entry DOI: 10.7270/Q2HH6NGV
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50264215
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(3-Bromobenzy...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H17BrClN5O2/c19-9-3-1-2-8(4-9)6-21-16-12-17(24-18(20)23-16)25(7-22-12)13-10-5-11(10)14(26)15(13)27/h1-4,7,10-11,13-15,26-27H,5-6H2,(H,21,23,24)/t10-,11+,13+,14+,15-/m0/s1
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0.730n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7580-92 (2009)


Article DOI: 10.1021/jm900426g
BindingDB Entry DOI: 10.7270/Q2ZC82WM
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116875
PNG
(CHEMBL3612943)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)-n1cc(nn1)-c1ccc(Cl)s1
Show InChI InChI=1S/C20H20ClN9O3S/c1-22-16-12-17(26-19(25-16)30-6-9(27-28-30)10-3-4-11(21)34-10)29(7-24-12)13-8-5-20(8,18(33)23-2)15(32)14(13)31/h3-4,6-8,13-15,31-32H,5H2,1-2H3,(H,23,33)(H,22,25,26)/t8-,13-,14+,15+,20+/m1/s1
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0.730n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM434824
PNG
(US10577368, Compound 109)
Show SMILES CNC(=O)[C@]12CC1[C@H]([C@H](O)C2O)n1cnc2c(NC)nc(nc12)-n1cc(nn1)-c1ccc(F)s1
Show InChI InChI=1S/C20H20FN9O3S/c1-22-16-12-17(26-19(25-16)30-6-9(27-28-30)10-3-4-11(21)34-10)29(7-24-12)13-8-5-20(8,18(33)23-2)15(32)14(13)31/h3-4,6-8,13-15,31-32H,5H2,1-2H3,(H,23,33)(H,22,25,26)/t8?,13-,14+,15?,20-/m1/s1
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0.730n/an/an/an/an/an/an/an/a



The United States of America, as represented by the Secretary, Department of Health and Human Services; Saint Louis University

US Patent


Assay Description
[3H]RóN6-Phenylisopropyladenosine (40, [3H]R-PIA, 63 Ci/mmol), [3H](2-[p-(2-carboxyethyl)phenyl-ethylamino]-5′-N-ethylcarboxamido-adenosine) (4...


US Patent US10577368 (2020)


BindingDB Entry DOI: 10.7270/Q2HH6NGV
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))
BDBM50116875
PNG
(CHEMBL3612943)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)-n1cc(nn1)-c1ccc(Cl)s1
Show InChI InChI=1S/C20H20ClN9O3S/c1-22-16-12-17(26-19(25-16)30-6-9(27-28-30)10-3-4-11(21)34-10)29(7-24-12)13-8-5-20(8,18(33)23-2)15(32)14(13)31/h3-4,6-8,13-15,31-32H,5H2,1-2H3,(H,23,33)(H,22,25,26)/t8-,13-,14+,15+,20+/m1/s1
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0.730n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane...


Medchemcomm 6: 555-563


BindingDB Entry DOI: 10.7270/Q2DB84W4
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50069992
PNG
(CHEMBL3407766)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccc1OC
Show InChI InChI=1S/C23H24N6O4/c1-24-20-16-21(28-15(27-20)9-8-12-6-4-5-7-14(12)33-3)29(11-26-16)17-13-10-23(13,22(32)25-2)19(31)18(17)30/h4-7,11,13,17-19,30-31H,10H2,1-3H3,(H,25,32)(H,24,27,28)/t13-,17-,18+,19+,23+/m1/s1
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0.770n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM434785
PNG
(US10577368, Compound 13)
Show SMILES CNC(=O)[C@]12CC1[C@H]([C@H](O)C2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccc1OC
Show InChI InChI=1S/C23H24N6O4/c1-24-20-16-21(28-15(27-20)9-8-12-6-4-5-7-14(12)33-3)29(11-26-16)17-13-10-23(13,22(32)25-2)19(31)18(17)30/h4-7,11,13,17-19,30-31H,10H2,1-3H3,(H,25,32)(H,24,27,28)/t13?,17-,18+,19?,23-/m1/s1
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0.770n/an/an/an/an/an/an/an/a



The United States of America, as represented by the Secretary, Department of Health and Human Services; Saint Louis University

US Patent


Assay Description
[3H]RóN6-Phenylisopropyladenosine (40, [3H]R-PIA, 63 Ci/mmol), [3H](2-[p-(2-carboxyethyl)phenyl-ethylamino]-5′-N-ethylcarboxamido-adenosine) (4...


US Patent US10577368 (2020)


BindingDB Entry DOI: 10.7270/Q2HH6NGV
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50199469
PNG
(CHEMBL3912578)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(C3CC3)C3CC3)ncnc12
Show InChI InChI=1S/C17H23N5O4/c23-5-10-13(24)14(25)17(26-10)22-7-20-12-15(18-6-19-16(12)22)21-11(8-1-2-8)9-3-4-9/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t10-,13-,14-,17-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]N6-phenylisopropyladenosine from rat A1AR after 60 mins by liquid scintillation counting method


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50379107
PNG
(CHEMBL2012686)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show InChI InChI=1S/C18H22ClN5O2/c19-18-22-16(21-11(7-1-2-7)8-3-4-8)12-17(23-18)24(6-20-12)13-9-5-10(9)14(25)15(13)26/h6-11,13-15,25-26H,1-5H2,(H,21,22,23)/t9-,10+,13+,14+,15-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA from rat forebrain adenosine receptor-1


ACS Med Chem Lett 2: 626-631 (2011)


Article DOI: 10.1021/ml200114q
BindingDB Entry DOI: 10.7270/Q2MG7QGN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50379106
PNG
(CHEMBL2012684)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCC3CC3)nc(Cl)nc12
Show InChI InChI=1S/C15H18ClN5O2/c16-15-19-13(17-4-6-1-2-6)9-14(20-15)21(5-18-9)10-7-3-8(7)11(22)12(10)23/h5-8,10-12,22-23H,1-4H2,(H,17,19,20)/t7-,8+,10+,11+,12-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA from rat forebrain adenosine receptor-1


ACS Med Chem Lett 2: 626-631 (2011)


Article DOI: 10.1021/ml200114q
BindingDB Entry DOI: 10.7270/Q2MG7QGN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Mus musculus)
BDBM50389126
PNG
(CHEMBL2064658)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1ccc(N)cc1
Show InChI InChI=1S/C28H26ClN7O3/c1-31-27(39)28-12-19(28)22(23(37)24(28)38)36-14-33-21-25(32-13-16-3-2-4-17(29)11-16)34-20(35-26(21)36)10-7-15-5-8-18(30)9-6-15/h2-6,8-9,11,14,19,22-24,37-38H,12-13,30H2,1H3,(H,31,39)(H,32,34,35)/t19-,22-,23+,24+,28+/m1/s1
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0.820n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50180197
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-(3-iodobenzylamino)-9H...)
Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O3S/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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0.820n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from rat adenosine A3 receptor expressed in CHO cells


J Med Chem 51: 6609-13 (2008)


Article DOI: 10.1021/jm8008647
BindingDB Entry DOI: 10.7270/Q2XG9QZG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM434833
PNG
(US10577368, Compound 115)
Show SMILES CNC(=O)[C@]12CC1[C@H]([C@H](O)C2O)n1cnc2c(NC3CCC3)nc(N=[N+]=[N-])nc12
Show InChI InChI=1S/C17H21N9O3/c1-19-15(29)17-5-8(17)10(11(27)12(17)28)26-6-20-9-13(21-7-3-2-4-7)22-16(24-25-18)23-14(9)26/h6-8,10-12,27-28H,2-5H2,1H3,(H,19,29)(H,21,22,23)/t8?,10-,11+,12?,17-/m1/s1
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0.850n/an/an/an/an/an/an/an/a



The United States of America, as represented by the Secretary, Department of Health and Human Services; Saint Louis University

US Patent


Assay Description
[3H]RóN6-Phenylisopropyladenosine (40, [3H]R-PIA, 63 Ci/mmol), [3H](2-[p-(2-carboxyethyl)phenyl-ethylamino]-5′-N-ethylcarboxamido-adenosine) (4...


US Patent US10577368 (2020)


BindingDB Entry DOI: 10.7270/Q2HH6NGV
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM434835
PNG
(US10577368, Compound 117)
Show SMILES CNC(=O)[C@]12CC1[C@H]([C@H](O)C2O)n1cnc2c(NCCc3ccccc3)nc(N=[N+]=[N-])nc12
Show InChI InChI=1S/C21H23N9O3/c1-23-19(33)21-9-12(21)14(15(31)16(21)32)30-10-25-13-17(26-20(28-29-22)27-18(13)30)24-8-7-11-5-3-2-4-6-11/h2-6,10,12,14-16,31-32H,7-9H2,1H3,(H,23,33)(H,24,26,27)/t12?,14-,15+,16?,21-/m1/s1
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0.850n/an/an/an/an/an/an/an/a



The United States of America, as represented by the Secretary, Department of Health and Human Services; Saint Louis University

US Patent


Assay Description
[3H]RóN6-Phenylisopropyladenosine (40, [3H]R-PIA, 63 Ci/mmol), [3H](2-[p-(2-carboxyethyl)phenyl-ethylamino]-5′-N-ethylcarboxamido-adenosine) (4...


US Patent US10577368 (2020)


BindingDB Entry DOI: 10.7270/Q2HH6NGV
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389130
PNG
(CHEMBL2064635)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccc1
Show InChI InChI=1S/C22H22N6O3/c1-23-19-15-20(27-14(26-19)9-8-12-6-4-3-5-7-12)28(11-25-15)16-13-10-22(13,21(31)24-2)18(30)17(16)29/h3-7,11,13,16-18,29-30H,10H2,1-2H3,(H,24,31)(H,23,26,27)/t13-,16-,17+,18+,22+/m1/s1
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0.850n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50389130
PNG
(CHEMBL2064635)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccc1
Show InChI InChI=1S/C22H22N6O3/c1-23-19-15-20(27-14(26-19)9-8-12-6-4-3-5-7-12)28(11-25-15)16-13-10-22(13,21(31)24-2)18(30)17(16)29/h3-7,11,13,16-18,29-30H,10H2,1-2H3,(H,24,31)(H,23,26,27)/t13-,16-,17+,18+,22+/m1/s1
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0.850n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM434780
PNG
(US10577368, Compound 400)
Show SMILES CNC(=O)[C@]12CC1[C@H]([C@H](O)C2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccc1
Show InChI InChI=1S/C22H22N6O3/c1-23-19-15-20(27-14(26-19)9-8-12-6-4-3-5-7-12)28(11-25-15)16-13-10-22(13,21(31)24-2)18(30)17(16)29/h3-7,11,13,16-18,29-30H,10H2,1-2H3,(H,24,31)(H,23,26,27)/t13?,16-,17+,18?,22-/m1/s1
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0.850n/an/an/an/an/an/an/an/a



The United States of America, as represented by the Secretary, Department of Health and Human Services; Saint Louis University

US Patent


Assay Description
[3H]RóN6-Phenylisopropyladenosine (40, [3H]R-PIA, 63 Ci/mmol), [3H](2-[p-(2-carboxyethyl)phenyl-ethylamino]-5′-N-ethylcarboxamido-adenosine) (4...


US Patent US10577368 (2020)


BindingDB Entry DOI: 10.7270/Q2HH6NGV
More data for this
Ligand-Target Pair
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