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Compile Data Set for Download or QSAR

Found 351 hits with Last Name = 'ivanov' and Initial = 'aa'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A3


(Homo sapiens (Human))
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=1/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-/s2
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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))
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=1/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-/s2
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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))
BDBM50208801
PNG
((2S,3S,4R,5R)-5-(6-amino-2-((S)-3-hydroxy-3-phenyl...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#C[C@@H](O)c1ccccc1
Show InChI InChI=1S/C21H22N6O5/c1-2-23-20(31)17-15(29)16(30)21(32-17)27-10-24-14-18(22)25-13(26-19(14)27)9-8-12(28)11-6-4-3-5-7-11/h3-7,10,12,15-17,21,28-30H,2H2,1H3,(H,23,31)(H2,22,25,26)/t12-,15+,16-,17+,21-/m1/s1
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0.75n/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 adenosine A3 receptor expressed in CHO cells


J Med Chem 50: 1810-27 (2007)


Article DOI: 10.1021/jm061278q
BindingDB Entry DOI: 10.7270/Q28916P1
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50264214
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(3-chlorobenz...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12
Show InChI InChI=1/C18H17Cl2N5O2/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-/s2
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1.06n/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))
BDBM50300270
PNG
(CHEMBL565678 | methyl 6-(6-(3-chlorobenzylamino)-9...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCC(=O)OC
Show InChI InChI=1/C27H29ClN6O5/c1-29-26(38)27-12-17(27)21(22(36)23(27)37)34-14-31-20-24(30-13-15-7-6-8-16(28)11-15)32-18(33-25(20)34)9-4-3-5-10-19(35)39-2/h6-8,11,14,17,21-23,36-37H,3,5,10,12-13H2,1-2H3,(H,29,38)(H,30,32,33)/t17-,21-,22+,23+,27-/s2
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1.17n/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))
BDBM50264213
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(3-iodobenzyl...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1/C18H17ClIN5O2/c19-18-23-16(21-6-8-2-1-3-9(20)4-8)12-17(24-18)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-/s2
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1.44n/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 A1


(Homo sapiens (Human))
BDBM50118810
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((R)-1-phenyl...)
Show SMILES C[C@H](Cc1ccccc1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15-,16-,19-/s2
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2n/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]CPPA from human adenosine A1 receptor expressed in CHO cells


J Med Chem 50: 1810-27 (2007)


Article DOI: 10.1021/jm061278q
BindingDB Entry DOI: 10.7270/Q28916P1
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50208801
PNG
((2S,3S,4R,5R)-5-(6-amino-2-((S)-3-hydroxy-3-phenyl...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#C[C@@H](O)c1ccccc1
Show InChI InChI=1S/C21H22N6O5/c1-2-23-20(31)17-15(29)16(30)21(32-17)27-10-24-14-18(22)25-13(26-19(14)27)9-8-12(28)11-6-4-3-5-7-11/h3-7,10,12,15-17,21,28-30H,2H2,1H3,(H,23,31)(H2,22,25,26)/t12-,15+,16-,17+,21-/m1/s1
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2n/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]CGS-21680 from human adenosine A2A receptor expressed in CHO cells


J Med Chem 50: 1810-27 (2007)


Article DOI: 10.1021/jm061278q
BindingDB Entry DOI: 10.7270/Q28916P1
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300282
PNG
((1'S, 2'R, 3'S, 4'S, 5'S)-4'-[6-(3-Chlorobenzylami...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)NCCCCN
Show InChI InChI=1/C29H35ClN8O4/c1-32-28(42)29-14-19(29)23(24(40)25(29)41)38-16-35-22-26(34-15-17-7-6-8-18(30)13-17)36-20(37-27(22)38)9-2-3-10-21(39)33-12-5-4-11-31/h6-8,13,16,19,23-25,40-41H,3-5,10-12,14-15,31H2,1H3,(H,32,42)(H,33,39)(H,34,36,37)/t19-,23-,24+,25+,29-/s2
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2.10n/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 A1


(Homo sapiens (Human))
BDBM50208801
PNG
((2S,3S,4R,5R)-5-(6-amino-2-((S)-3-hydroxy-3-phenyl...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#C[C@@H](O)c1ccccc1
Show InChI InChI=1S/C21H22N6O5/c1-2-23-20(31)17-15(29)16(30)21(32-17)27-10-24-14-18(22)25-13(26-19(14)27)9-8-12(28)11-6-4-3-5-7-11/h3-7,10,12,15-17,21,28-30H,2H2,1H3,(H,23,31)(H2,22,25,26)/t12-,15+,16-,17+,21-/m1/s1
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2.10n/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]CPPA from human adenosine A1 receptor expressed in CHO cells


J Med Chem 50: 1810-27 (2007)


Article DOI: 10.1021/jm061278q
BindingDB Entry DOI: 10.7270/Q28916P1
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300285
PNG
((1R,2R,3S,4R,5S)-4-(2-(6-(2-aminoethylamino)-6-oxo...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCC(=O)NCCN
Show InChI InChI=1/C28H33ClN8O4/c1-31-27(41)28-13-18(28)22(23(39)24(28)40)37-15-34-21-25(33-14-16-6-5-7-17(29)12-16)35-19(36-26(21)37)8-3-2-4-9-20(38)32-11-10-30/h5-7,12,15,18,22-24,39-40H,2,4,9-11,13-14,30H2,1H3,(H,31,41)(H,32,38)(H,33,35,36)/t18-,22-,23+,24+,28-/s2
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2.17n/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 A2a


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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2.20n/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]CGS-21680 from human adenosine A2A receptor expressed in CHO cells


J Med Chem 50: 1810-27 (2007)


Article DOI: 10.1021/jm061278q
BindingDB Entry DOI: 10.7270/Q28916P1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300290
PNG
((1R,2R,3S,4R,5S)-2,3-dihydroxy-4-(6-(3-iodobenzyla...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1/C20H21IN6O3/c1-22-19(30)20-6-12(20)14(15(28)16(20)29)27-9-26-13-17(24-8-25-18(13)27)23-7-10-3-2-4-11(21)5-10/h2-5,8-9,12,14-16,28-29H,6-7H2,1H3,(H,22,30)(H,23,24,25)/t12-,14-,15+,16+,20-/s2
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2.40n/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))
BDBM50300287
PNG
((1'S,2'R,3'S,4'S,5'S)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)NCCN
Show InChI InChI=1/C27H31ClN8O4/c1-30-26(40)27-12-17(27)21(22(38)23(27)39)36-14-33-20-24(32-13-15-5-4-6-16(28)11-15)34-18(35-25(20)36)7-2-3-8-19(37)31-10-9-29/h4-6,11,14,17,21-23,38-39H,3,8-10,12-13,29H2,1H3,(H,30,40)(H,31,37)(H,32,34,35)/t17-,21-,22+,23+,27-/s2
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2.5n/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))
BDBM50300283
PNG
((1'S, 2'R, 3'S, 4'S, 5'S)-4'-[6-(3-Chlorobenzylami...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)NCCCN
Show InChI InChI=1/C28H33ClN8O4/c1-31-27(41)28-13-18(28)22(23(39)24(28)40)37-15-34-21-25(33-14-16-6-4-7-17(29)12-16)35-19(36-26(21)37)8-2-3-9-20(38)32-11-5-10-30/h4,6-7,12,15,18,22-24,39-40H,3,5,9-11,13-14,30H2,1H3,(H,31,41)(H,32,38)(H,33,35,36)/t18-,22-,23+,24+,28-/s2
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3.10n/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))
BDBM50300284
PNG
(1'S, 2'R, 3'S, 4'S, 5'S)-4'-[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(nc12)C#CCCCCC(=O)NCCN
Show InChI InChI=1/C29H35ClN8O4/c1-32-28(42)29-14-19(29)23(24(40)25(29)41)38-16-35-22-26(34-15-17-7-6-8-18(30)13-17)36-20(37-27(22)38)9-4-2-3-5-10-21(39)33-12-11-31/h6-8,13,16,19,23-25,40-41H,2-3,5,10-12,14-15,31H2,1H3,(H,32,42)(H,33,39)(H,34,36,37)/t19-,23-,24+,25+,29-/s2
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3.40n/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))
BDBM50179180
PNG
((1S,2R,3S,4R,5S)-4-(2-chloro-6-(cyclopentylamino)-...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C18H23ClN6O3/c1-20-16(28)18-6-9(18)11(12(26)13(18)27)25-7-21-10-14(22-8-4-2-3-5-8)23-17(19)24-15(10)25/h7-9,11-13,26-27H,2-6H2,1H3,(H,20,28)(H,22,23,24)/t9-,11-,12+,13+,18-/m1/s1
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3.70n/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 A2b


(Homo sapiens (Human))
BDBM50176016
PNG
(2-[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(F)cc2)nc1
Show InChI InChI=1S/C24H25FN6O4/c1-3-11-30-22-20(23(33)31(12-4-2)24(30)34)28-21(29-22)15-5-10-19(26-13-15)35-14-18(32)27-17-8-6-16(25)7-9-17/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,27,32)(H,28,29)
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4.80n/an/an/an/an/an/an/an/a



M. V. Lomonosov Moscow State University

Curated by ChEMBL


Assay Description
Antagonist activity against human Adenosine A2b receptor


J Med Chem 48: 6813-20 (2005)


Article DOI: 10.1021/jm049418o
BindingDB Entry DOI: 10.7270/Q2542N5D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300274
PNG
((1R,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-9H-purin...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1/C18H18IN5O2/c19-10-3-1-2-9(4-10)6-20-17-13-18(22-7-21-17)24(8-23-13)14-11-5-12(11)15(25)16(14)26/h1-4,7-8,11-12,14-16,25-26H,5-6H2,(H,20,21,22)/t11-,12+,14+,15+,16-/s2
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4.90n/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 A2b


(Homo sapiens (Human))
BDBM50176017
PNG
(8-(6-Hydroxy-pyridin-3-yl)-1,3-dipropyl-3,7-dihydr...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(=O)[nH]c1
Show InChI InChI=1S/C16H19N5O3/c1-3-7-20-14-12(15(23)21(8-4-2)16(20)24)18-13(19-14)10-5-6-11(22)17-9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,22)(H,18,19)
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4.90n/an/an/an/an/an/an/an/a



M. V. Lomonosov Moscow State University

Curated by ChEMBL


Assay Description
Antagonist activity against human Adenosine A2b receptor


J Med Chem 48: 6813-20 (2005)


Article DOI: 10.1021/jm049418o
BindingDB Entry DOI: 10.7270/Q2542N5D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300275
PNG
((1R,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-9H-pur...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)ncnc12
Show InChI InChI=1/C18H18ClN5O2/c19-10-3-1-2-9(4-10)6-20-17-13-18(22-7-21-17)24(8-23-13)14-11-5-12(11)15(25)16(14)26/h1-4,7-8,11-12,14-16,25-26H,5-6H2,(H,20,21,22)/t11-,12+,14+,15+,16-/s2
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4.90n/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))
BDBM50208817
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-guanidino-9H-purin-9-yl...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N=C(N)N)ncnc12
Show InChI InChI=1S/C13H18N8O4/c1-2-16-11(24)8-6(22)7(23)12(25-8)21-4-19-5-9(20-13(14)15)17-3-18-10(5)21/h3-4,6-8,12,22-23H,2H2,1H3,(H,16,24)(H4,14,15,17,18,20)/t6-,7+,8-,12+/m0/s1
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5.10n/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 adenosine A3 receptor expressed in CHO cells


J Med Chem 50: 1810-27 (2007)


Article DOI: 10.1021/jm061278q
BindingDB Entry DOI: 10.7270/Q28916P1
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50229885
PNG
(CHEMBL260331 | CHEMBL506685 | N-(benzo[d][1,3]diox...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCC(=O)Nc2ccc3OCOc3c2)nn1C
Show InChI InChI=1S/C24H27N7O6/c1-4-8-30-22-20(23(33)31(9-5-2)24(30)34)26-21(27-22)15-11-19(28-29(15)3)35-12-18(32)25-14-6-7-16-17(10-14)37-13-36-16/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,25,32)(H,26,27)
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5.5n/an/an/an/an/an/an/an/a



M. V. Lomonosov Moscow State University

Curated by ChEMBL


Assay Description
Antagonist activity against human Adenosine A2b receptor


J Med Chem 48: 6813-20 (2005)


Article DOI: 10.1021/jm049418o
BindingDB Entry DOI: 10.7270/Q2542N5D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300293
PNG
((1'S,2'R,3'S,4'S,5'S)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)OC
Show InChI InChI=1/C26H27ClN6O5/c1-28-25(37)26-11-16(26)20(21(35)22(26)36)33-13-30-19-23(29-12-14-6-5-7-15(27)10-14)31-17(32-24(19)33)8-3-4-9-18(34)38-2/h5-7,10,13,16,20-22,35-36H,4,9,11-12H2,1-2H3,(H,28,37)(H,29,31,32)/t16-,20-,21+,22+,26-/s2
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5.5n/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 A1


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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6.80n/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]CPPA from human adenosine A1 receptor expressed in CHO cells


J Med Chem 50: 1810-27 (2007)


Article DOI: 10.1021/jm061278q
BindingDB Entry DOI: 10.7270/Q28916P1
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50208817
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-guanidino-9H-purin-9-yl...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N=C(N)N)ncnc12
Show InChI InChI=1S/C13H18N8O4/c1-2-16-11(24)8-6(22)7(23)12(25-8)21-4-19-5-9(20-13(14)15)17-3-18-10(5)21/h3-4,6-8,12,22-23H,2H2,1H3,(H,16,24)(H4,14,15,17,18,20)/t6-,7+,8-,12+/m0/s1
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7n/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]CPPA from human adenosine A1 receptor expressed in CHO cells


J Med Chem 50: 1810-27 (2007)


Article DOI: 10.1021/jm061278q
BindingDB Entry DOI: 10.7270/Q28916P1
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50300282
PNG
((1'S, 2'R, 3'S, 4'S, 5'S)-4'-[6-(3-Chlorobenzylami...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)NCCCCN
Show InChI InChI=1/C29H35ClN8O4/c1-32-28(42)29-14-19(29)23(24(40)25(29)41)38-16-35-22-26(34-15-17-7-6-8-18(30)13-17)36-20(37-27(22)38)9-2-3-10-21(39)33-12-5-4-11-31/h6-8,13,16,19,23-25,40-41H,3-5,10-12,14-15,31H2,1H3,(H,32,42)(H,33,39)(H,34,36,37)/t19-,23-,24+,25+,29-/s2
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8.68n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to rat adenosine A3 receptor expressed in CHO cells


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))
BDBM50118810
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((R)-1-phenyl...)
Show SMILES C[C@H](Cc1ccccc1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15-,16-,19-/s2
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8.70n/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 adenosine A3 receptor expressed in CHO cells


J Med Chem 50: 1810-27 (2007)


Article DOI: 10.1021/jm061278q
BindingDB Entry DOI: 10.7270/Q28916P1
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50021450
PNG
(8-(4-Amino-phenyl)-1,3-dipropyl-3,7-dihydro-purine...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(N)cc1
Show InChI InChI=1S/C17H21N5O2/c1-3-9-21-15-13(16(23)22(10-4-2)17(21)24)19-14(20-15)11-5-7-12(18)8-6-11/h5-8H,3-4,9-10,18H2,1-2H3,(H,19,20)
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9n/an/an/an/an/an/an/an/a



M. V. Lomonosov Moscow State University

Curated by ChEMBL


Assay Description
Antagonist activity against human Adenosine A2b receptor


J Med Chem 48: 6813-20 (2005)


Article DOI: 10.1021/jm049418o
BindingDB Entry DOI: 10.7270/Q2542N5D
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50208788
PNG
((2R,3R,4S,5R)-2-(6-amino-2-phenethoxy-9H-purin-9-y...)
Show SMILES Nc1nc(OCCc2ccccc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C18H21N5O5/c19-15-12-16(22-18(21-15)27-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)28-17/h1-5,9,11,13-14,17,24-26H,6-8H2,(H2,19,21,22)/t11-,13-,14-,17-/m1/s1
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9.30n/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]CGS-21680 from human adenosine A2A receptor expressed in CHO cells


J Med Chem 50: 1810-27 (2007)


Article DOI: 10.1021/jm061278q
BindingDB Entry DOI: 10.7270/Q28916P1
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50300278
PNG
((1'S,2'R,3'S,4'S,5'S)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CCN1\C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCNC(=O)CCC#Cc3nc(NCc4cccc(Cl)c4)c4ncn([C@@H]5[C@H]6C[C@@]6([C@@H](O)[C@H]5O)C(=O)NC)c4n3)c3ccccc3C2(C)C)C(C)(C)c2cc(ccc12)S([O-])(=O)=O
Show InChI InChI=1/C60H69ClN10O8S/c1-7-69-45-29-28-40(80(77,78)79)34-42(45)59(4,5)46(69)23-10-8-11-24-47-58(2,3)41-21-13-14-22-44(41)70(47)32-17-9-12-26-49(72)63-30-31-64-50(73)27-16-15-25-48-67-55(65-36-38-19-18-20-39(61)33-38)51-56(68-48)71(37-66-51)52-43-35-60(43,57(76)62-6)54(75)53(52)74/h8,10-11,13-14,18-24,28-29,33-34,37,43,52-54,74-75H,7,9,12,16-17,26-27,30-32,35-36H2,1-6H3,(H4-,62,63,64,65,67,68,72,73,76,77,78,79)/t43-,52-,53+,54+,60-/s2
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9.62n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to rat adenosine A3 receptor expressed in CHO cells


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))
BDBM50300273
PNG
((1R,2R,3S,4R,5S)-4-(2-fluoro-6-(3-iodobenzylamino)...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(F)nc12
Show InChI InChI=1/C18H17FIN5O2/c19-18-23-16(21-6-8-2-1-3-9(20)4-8)12-17(24-18)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-/s2
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10.7n/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 A2a


(Homo sapiens (Human))
BDBM50208800
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(2-(thiophen-2-yl)ethox...)
Show SMILES Nc1nc(OCCc2cccs2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C16H19N5O5S/c17-13-10-14(20-16(19-13)25-4-3-8-2-1-5-27-8)21(7-18-10)15-12(24)11(23)9(6-22)26-15/h1-2,5,7,9,11-12,15,22-24H,3-4,6H2,(H2,17,19,20)/t9-,11-,12-,15-/m1/s1
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10.9n/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]CGS-21680 from human adenosine A2A receptor expressed in CHO cells


J Med Chem 50: 1810-27 (2007)


Article DOI: 10.1021/jm061278q
BindingDB Entry DOI: 10.7270/Q28916P1
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300286
PNG
((1'S, 2'R, 3'S, 4'S, 5'S)-4'-[6-(3-Chlorobenzylami...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCC(=O)OC
Show InChI InChI=1/C28H31ClN6O5/c1-30-27(39)28-13-18(28)22(23(37)24(28)38)35-15-32-21-25(31-14-16-8-7-9-17(29)12-16)33-19(34-26(21)35)10-5-3-4-6-11-20(36)40-2/h7-9,12,15,18,22-24,37-38H,3-4,6,11,13-14H2,1-2H3,(H,30,39)(H,31,33,34)/t18-,22-,23+,24+,28-/s2
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11.1n/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))
BDBM50300292
PNG
(7-(6-(3-chlorobenzylamino)-9-((1S,2R,3S,4R,5R)-3,4...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCC(O)=O
Show InChI InChI=1/C27H29ClN6O5/c1-29-26(39)27-12-17(27)21(22(37)23(27)38)34-14-31-20-24(30-13-15-7-6-8-16(28)11-15)32-18(33-25(20)34)9-4-2-3-5-10-19(35)36/h6-8,11,14,17,21-23,37-38H,2-3,5,10,12-13H2,1H3,(H,29,39)(H,35,36)(H,30,32,33)/t17-,21-,22+,23+,27-/s2
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12.4n/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 A2a


(Homo sapiens (Human))
BDBM50208815
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(2-(thiophen-3-yl)ethox...)
Show SMILES Nc1nc(OCCc2ccsc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C16H19N5O5S/c17-13-10-14(20-16(19-13)25-3-1-8-2-4-27-6-8)21(7-18-10)15-12(24)11(23)9(5-22)26-15/h2,4,6-7,9,11-12,15,22-24H,1,3,5H2,(H2,17,19,20)/t9-,11-,12-,15-/m1/s1
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13.3n/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]CGS-21680 from human adenosine A2A receptor expressed in CHO cells


J Med Chem 50: 1810-27 (2007)


Article DOI: 10.1021/jm061278q
BindingDB Entry DOI: 10.7270/Q28916P1
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300281
PNG
((1'S, 2'R, 3'S, 4'S, 5'S)-4'-[6-(3-Chlorobenzylami...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)NCCNCCN
Show InChI InChI=1/C29H36ClN9O4/c1-32-28(43)29-14-19(29)23(24(41)25(29)42)39-16-36-22-26(35-15-17-5-4-6-18(30)13-17)37-20(38-27(22)39)7-2-3-8-21(40)34-12-11-33-10-9-31/h4-6,13,16,19,23-25,33,41-42H,3,8-12,14-15,31H2,1H3,(H,32,43)(H,34,40)(H,35,37,38)/t19-,23-,24+,25+,29-/s2
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15.4n/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))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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16n/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 adenosine A3 receptor expressed in CHO cells


J Med Chem 50: 1810-27 (2007)


Article DOI: 10.1021/jm061278q
BindingDB Entry DOI: 10.7270/Q28916P1
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50208784
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(2-(naphthalen-2-yl)eth...)
Show SMILES Nc1nc(OCCc2ccc3ccccc3c2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C22H23N5O5/c23-19-16-20(27(11-24-16)21-18(30)17(29)15(10-28)32-21)26-22(25-19)31-8-7-12-5-6-13-3-1-2-4-14(13)9-12/h1-6,9,11,15,17-18,21,28-30H,7-8,10H2,(H2,23,25,26)/t15-,17-,18-,21-/m1/s1
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16.1n/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]CGS-21680 from human adenosine A2A receptor expressed in CHO cells


J Med Chem 50: 1810-27 (2007)


Article DOI: 10.1021/jm061278q
BindingDB Entry DOI: 10.7270/Q28916P1
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300278
PNG
((1'S,2'R,3'S,4'S,5'S)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CCN1\C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCNC(=O)CCC#Cc3nc(NCc4cccc(Cl)c4)c4ncn([C@@H]5[C@H]6C[C@@]6([C@@H](O)[C@H]5O)C(=O)NC)c4n3)c3ccccc3C2(C)C)C(C)(C)c2cc(ccc12)S([O-])(=O)=O
Show InChI InChI=1/C60H69ClN10O8S/c1-7-69-45-29-28-40(80(77,78)79)34-42(45)59(4,5)46(69)23-10-8-11-24-47-58(2,3)41-21-13-14-22-44(41)70(47)32-17-9-12-26-49(72)63-30-31-64-50(73)27-16-15-25-48-67-55(65-36-38-19-18-20-39(61)33-38)51-56(68-48)71(37-66-51)52-43-35-60(43,57(76)62-6)54(75)53(52)74/h8,10-11,13-14,18-24,28-29,33-34,37,43,52-54,74-75H,7,9,12,16-17,26-27,30-32,35-36H2,1-6H3,(H4-,62,63,64,65,67,68,72,73,76,77,78,79)/t43-,52-,53+,54+,60-/s2
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17.2n/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 A2b


(Homo sapiens (Human))
BDBM50176015
PNG
(CHEMBL198326 | [5-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCC(O)=O)no1
Show InChI InChI=1S/C16H19N5O6/c1-3-5-20-14-12(15(24)21(6-4-2)16(20)25)17-13(18-14)9-7-10(19-27-9)26-8-11(22)23/h7H,3-6,8H2,1-2H3,(H,17,18)(H,22,23)
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18n/an/an/an/an/an/an/an/a



M. V. Lomonosov Moscow State University

Curated by ChEMBL


Assay Description
Antagonist activity against human Adenosine A2b receptor


J Med Chem 48: 6813-20 (2005)


Article DOI: 10.1021/jm049418o
BindingDB Entry DOI: 10.7270/Q2542N5D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50179180
PNG
((1S,2R,3S,4R,5S)-4-(2-chloro-6-(cyclopentylamino)-...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C18H23ClN6O3/c1-20-16(28)18-6-9(18)11(12(26)13(18)27)25-7-21-10-14(22-8-4-2-3-5-8)23-17(19)24-15(10)25/h7-9,11-13,26-27H,2-6H2,1H3,(H,20,28)(H,22,23,24)/t9-,11-,12+,13+,18-/m1/s1
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18.3n/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]CCPA from human recombinant adenosine A1 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 A2a and A3


(Rattus norvegicus)
BDBM50300275
PNG
((1R,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-9H-pur...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)ncnc12
Show InChI InChI=1/C18H18ClN5O2/c19-10-3-1-2-9(4-10)6-20-17-13-18(22-7-21-17)24(8-23-13)14-11-5-12(11)15(25)16(14)26/h1-4,7-8,11-12,14-16,25-26H,5-6H2,(H,20,21,22)/t11-,12+,14+,15+,16-/s2
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20.3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to rat adenosine A3 receptor expressed in CHO cells


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 A2a


(Homo sapiens (Human))
BDBM50208786
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(2-(6-chloro-1H-indol-3...)
Show SMILES Nc1nc(OCCc2c[nH]c3cc(Cl)ccc23)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H21ClN6O5/c21-10-1-2-11-9(6-23-12(11)5-10)3-4-31-20-25-17(22)14-18(26-20)27(8-24-14)19-16(30)15(29)13(7-28)32-19/h1-2,5-6,8,13,15-16,19,23,28-30H,3-4,7H2,(H2,22,25,26)/t13-,15-,16-,19-/m1/s1
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29.3n/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]CGS-21680 from human adenosine A2A receptor expressed in CHO cells


J Med Chem 50: 1810-27 (2007)


Article DOI: 10.1021/jm061278q
BindingDB Entry DOI: 10.7270/Q28916P1
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300280
PNG
((1'S,2'R,3'S,4'S,5'S)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)NCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12
Show InChI InChI=1/C37H45ClN10O6S/c1-39-35(53)37-16-22(37)30(31(51)32(37)52)48-19-43-29-33(42-17-20-7-6-8-21(38)15-20)45-25(46-34(29)48)10-3-5-12-27(50)41-14-13-40-26(49)11-4-2-9-24-28-23(18-55-24)44-36(54)47-28/h6-8,15,19,22-24,28,30-32,51-52H,2,4-5,9,11-14,16-18H2,1H3,(H,39,53)(H,40,49)(H,41,50)(H,42,45,46)(H2,44,47,54)/t22-,23-,24-,28-,30-,31+,32+,37-/s2
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36.4n/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 A2a


(Homo sapiens (Human))
BDBM50208797
PNG
(2-(3''-(4''-bromo-indolyl)ethyloxy)adenosine | CHE...)
Show SMILES Nc1nc(OCCc2c[nH]c3cccc(Br)c23)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H21BrN6O5/c21-10-2-1-3-11-13(10)9(6-23-11)4-5-31-20-25-17(22)14-18(26-20)27(8-24-14)19-16(30)15(29)12(7-28)32-19/h1-3,6,8,12,15-16,19,23,28-30H,4-5,7H2,(H2,22,25,26)/t12-,15-,16-,19-/m1/s1
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39.7n/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]CGS-21680 from human adenosine A2A receptor expressed in CHO cells


J Med Chem 50: 1810-27 (2007)


Article DOI: 10.1021/jm061278q
BindingDB Entry DOI: 10.7270/Q28916P1
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50208804
PNG
((2R,3R,4S,5R)-2-(2-(2-(1H-indol-3-yl)ethoxy)-6-ami...)
Show SMILES Nc1nc(OCCc2c[nH]c3ccccc23)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H22N6O5/c21-17-14-18(26(9-23-14)19-16(29)15(28)13(8-27)31-19)25-20(24-17)30-6-5-10-7-22-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,22,27-29H,5-6,8H2,(H2,21,24,25)/t13-,15-,16-,19-/m1/s1
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45n/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]CGS-21680 from human adenosine A2A receptor expressed in CHO cells


J Med Chem 50: 1810-27 (2007)


Article DOI: 10.1021/jm061278q
BindingDB Entry DOI: 10.7270/Q28916P1
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50208788
PNG
((2R,3R,4S,5R)-2-(6-amino-2-phenethoxy-9H-purin-9-y...)
Show SMILES Nc1nc(OCCc2ccccc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C18H21N5O5/c19-15-12-16(22-18(21-15)27-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)28-17/h1-5,9,11,13-14,17,24-26H,6-8H2,(H2,19,21,22)/t11-,13-,14-,17-/m1/s1
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54.2n/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 adenosine A3 receptor expressed in CHO cells


J Med Chem 50: 1810-27 (2007)


Article DOI: 10.1021/jm061278q
BindingDB Entry DOI: 10.7270/Q28916P1
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50208787
PNG
((2R,3R,4S,5R)-2-(2-(4-fluorophenethoxy)-6-amino-9H...)
Show SMILES Nc1nc(OCCc2ccc(F)cc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C18H20FN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)/t11-,13-,14-,17-/m1/s1
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56.8n/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]CGS-21680 from human adenosine A2A receptor expressed in CHO cells


J Med Chem 50: 1810-27 (2007)


Article DOI: 10.1021/jm061278q
BindingDB Entry DOI: 10.7270/Q28916P1
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300279
PNG
((1'S,2'R,3'S,4'S,5'S)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)NCCNC(=O)CCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12
Show InChI InChI=1/C43H56ClN11O7S/c1-45-41(61)43-21-27(43)36(37(59)38(43)60)55-24-50-35-39(49-22-25-10-9-11-26(44)20-25)52-30(53-40(35)55)13-5-7-16-33(58)48-19-18-47-32(57)14-3-2-8-17-46-31(56)15-6-4-12-29-34-28(23-63-29)51-42(62)54-34/h9-11,20,24,27-29,34,36-38,59-60H,2-4,6-8,12,14-19,21-23H2,1H3,(H,45,61)(H,46,56)(H,47,57)(H,48,58)(H,49,52,53)(H2,51,54,62)/t27-,28-,29-,34-,36-,37+,38+,43-/s2
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57.7n/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
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