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PubMed code 22104008

Compile data set for download or QSAR
Found 64 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50364063
PNG
(CHEMBL1950649)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CC[C@H]1CC[C@@H](CC1)C(=O)OC |r,wU:7.12,5.4,28.34,wD:8.8,10.11,25.27,(-2.37,-48.53,;-1.04,-49.31,;.3,-48.55,;1.62,-49.33,;1.61,-50.87,;2.93,-48.59,;2.94,-47.1,;4.43,-46.64,;5.27,-47.83,;6.72,-47.84,;4.37,-49.06,;4.85,-50.53,;4.89,-45.21,;3.96,-43.88,;4.91,-42.6,;6.23,-43.05,;7.53,-42.29,;7.52,-40.78,;8.97,-43.12,;8.97,-44.75,;7.59,-45.54,;6.24,-44.75,;10.31,-45.52,;11.64,-46.29,;12.97,-47.06,;14.3,-46.29,;15.63,-47.07,;16.96,-46.31,;16.97,-44.77,;15.64,-43.99,;14.3,-44.76,;18.31,-44,;18.32,-42.46,;19.64,-44.78,;20.98,-44.02,)|
Show InChI InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12-,13-,16-,17+,18-,22+/m0/s1
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PubMed
 0.5n/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 A2A adenosine receptor

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
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
Binding affinity to A2A adenosine receptor

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50364061
PNG
(CHEMBL1950652)
Show SMILES CCn1nnnc1[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12 |r|
Show InChI InChI=1S/C21H26N10O4/c1-2-31-19(27-28-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-18(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14-,15+,16-,20+/m0/s1
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 2.30n/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 human A2A adenosine receptor expressed in CHO cells

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50364044
PNG
(CHEMBL260203)
Show SMILES Nc1nc(OCCc2cccc3ccccc23)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)31-9-8-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,11,15,17-18,21,28-30H,8-10H2,(H2,23,25,26)/t15-,17-,18-,21-/m1/s1
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 3.80n/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 A2A adenosine receptor

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50316212
PNG
(6-(2,2-diphenylethylamino)-9-((2R,3R,4S,5S)-5-(eth...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(nc12)C(=O)NCCNC(=O)NC1CCN(CC1)c1ccccn1 |r|
Show InChI InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1
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 4n/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 A2A adenosine receptor

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50119168
PNG
((2R,3R,4S,5R)-2-(6-Amino-2-hex-1-ynyl-purin-9-yl)-...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C16H21N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16-/m1/s1
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 5.70n/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 A2A adenosine receptor

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50364060
PNG
(CHEMBL1950647)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)NCCN)cc3)nc12 |r|
Show InChI InChI=1S/C25H35N9O5/c1-2-28-23(38)20-18(36)19(37)24(39-20)34-13-31-17-21(27)32-25(33-22(17)34)30-11-9-15-5-3-14(4-6-15)7-8-16(35)29-12-10-26/h3-6,13,18-20,24,36-37H,2,7-12,26H2,1H3,(H,28,38)(H,29,35)(H3,27,30,32,33)/t18-,19+,20-,24+/m0/s1
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 5.73n/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]NECA from A2A adenosine receptor expressed in rat striatal membranes after 30 mins by liquid scintillation counting

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50009263
PNG
((2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9...)
Show SMILES CC(C)(C)OC(=O)C1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H42N4O7/c1-31(2,3)42-29(39)25-15-10-16-35(25)19-26(36)23(17-21-11-6-4-7-12-21)33-28(38)24(18-27(32)37)34-30(40)41-20-22-13-8-5-9-14-22/h4-9,11-14,23-26,36H,10,15-20H2,1-3H3,(H2,32,37)(H,33,38)(H,34,40)/t23-,24-,25?,26?/m0/s1
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 6.40n/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 A2A adenosine receptor

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50339076
PNG
((2R,3R,4S)-2-(6-amino-2-(hex-1-ynyl)-9H-purin-9-yl...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C15H19N5O2S/c1-2-3-4-5-6-10-18-13(16)11-14(19-10)20(8-17-11)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,18,19)/t9-,12-,15-/m1/s1
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 7.19n/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 A2A adenosine receptor

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM14487
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
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 20n/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 A2A adenosine receptor

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50233810
PNG
(9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-t...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(nc12)C(=O)NCCN1CCCCC1
Show InChI InChI=1S/C32H39N7O5/c40-19-24-26(41)27(42)32(44-24)39-20-35-25-28(34-18-23(21-10-4-1-5-11-21)22-12-6-2-7-13-22)36-29(37-30(25)39)31(43)33-14-17-38-15-8-3-9-16-38/h1-2,4-7,10-13,20,23-24,26-27,32,40-42H,3,8-9,14-19H2,(H,33,43)(H,34,36,37)/t24-,26-,27-,32-/m1/s1
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 20.1n/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 A2A adenosine receptor

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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 27n/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 A2A adenosine receptor expressed in rat striatal membranes after 30 mins by liquid scintillation counting

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50364056
PNG
(CHEMBL1950662)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4ccccc4)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C32H38N8O7/c1-2-34-29(44)26-24(42)25(43)30(47-26)40-17-36-23-27(33)38-32(39-28(23)40)35-15-14-19-10-8-18(9-11-19)12-13-22(41)37-21(31(45)46)16-20-6-4-3-5-7-20/h3-11,17,21,24-26,30,42-43H,2,12-16H2,1H3,(H,34,44)(H,37,41)(H,45,46)(H3,33,35,38,39)/t21-,24+,25-,26+,30-/m1/s1
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 34n/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]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50364046
PNG
(CHEMBL1950666)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4cnc[nH]4)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C29H36N10O7/c1-2-32-26(43)23-21(41)22(42)27(46-23)39-14-35-20-24(30)37-29(38-25(20)39)33-10-9-16-5-3-15(4-6-16)7-8-19(40)36-18(28(44)45)11-17-12-31-13-34-17/h3-6,12-14,18,21-23,27,41-42H,2,7-11H2,1H3,(H,31,34)(H,32,43)(H,36,40)(H,44,45)(H3,30,33,37,38)/t18-,21+,22-,23+,27-/m1/s1
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 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 [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50163015
PNG
((2R,3R,4S,5R)-2-[6-(2,2-Diphenyl-ethylamino)-purin...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)ncnc12
Show InChI InChI=1S/C24H25N5O4/c30-12-18-20(31)21(32)24(33-18)29-14-28-19-22(26-13-27-23(19)29)25-11-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13-14,17-18,20-21,24,30-32H,11-12H2,(H,25,26,27)/t18-,20-,21-,24-/m1/s1
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 49.9n/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 A2A adenosine receptor

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50364054
PNG
(CHEMBL1950660)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-n1cnc2c(-[#7])nc(-[#7]-[#6]-[#6]-c3ccc(-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)cc3)nc12 |r|
Show InChI InChI=1S/C29H41N11O7/c1-2-33-25(44)22-20(42)21(43)26(47-22)40-14-36-19-23(30)38-29(39-24(19)40)35-13-11-16-7-5-15(6-8-16)9-10-18(41)37-17(27(45)46)4-3-12-34-28(31)32/h5-8,14,17,20-22,26,42-43H,2-4,9-13H2,1H3,(H,33,44)(H,37,41)(H,45,46)(H4,31,32,34)(H3,30,35,38,39)/t17-,20+,21-,22+,26-/m1/s1
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 50n/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]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50364064
PNG
(CHEMBL1950650)
Show SMILES CCNC(=O)[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@H](CC)Cc3sccc3Cl)ccnc12 |r|
Show InChI InChI=1S/C22H28ClN5O3S/c1-3-12(9-17-14(23)6-8-32-17)27-15-5-7-25-21-18(15)26-11-28(21)16-10-13(19(29)20(16)30)22(31)24-4-2/h5-8,11-13,16,19-20,29-30H,3-4,9-10H2,1-2H3,(H,24,31)(H,25,27)/t12-,13+,16-,19-,20+/m1/s1
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 56n/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 A2A adenosine receptor

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50364043
PNG
(CHEMBL1950553)
Show SMILES Nc1nc(OCCc2ccc(Cl)cc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C18H20ClN5O5/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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 58.5n/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 A2A adenosine receptor

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50364055
PNG
(CHEMBL1950661)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@@H](Cc4ccccc4)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C32H38N8O7/c1-2-34-29(44)26-24(42)25(43)30(47-26)40-17-36-23-27(33)38-32(39-28(23)40)35-15-14-19-10-8-18(9-11-19)12-13-22(41)37-21(31(45)46)16-20-6-4-3-5-7-20/h3-11,17,21,24-26,30,42-43H,2,12-16H2,1H3,(H,34,44)(H,37,41)(H,45,46)(H3,33,35,38,39)/t21-,24-,25+,26-,30+/m0/s1
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 63.7n/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]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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 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 [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50364057
PNG
(CHEMBL1950663)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C34H39N9O7/c1-2-36-31(47)28-26(45)27(46)32(50-28)43-17-39-25-29(35)41-34(42-30(25)43)37-14-13-19-9-7-18(8-10-19)11-12-24(44)40-23(33(48)49)15-20-16-38-22-6-4-3-5-21(20)22/h3-10,16-17,23,26-28,32,38,45-46H,2,11-15H2,1H3,(H,36,47)(H,40,44)(H,48,49)(H3,35,37,41,42)/t23-,26-,27+,28-,32+/m0/s1
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 71.7n/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]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50364048
PNG
(CHEMBL1950654)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4ccccc4)C(=O)OC)cc3)nc12 |r|
Show InChI InChI=1S/C33H40N8O7/c1-3-35-30(45)27-25(43)26(44)31(48-27)41-18-37-24-28(34)39-33(40-29(24)41)36-16-15-20-11-9-19(10-12-20)13-14-23(42)38-22(32(46)47-2)17-21-7-5-4-6-8-21/h4-12,18,22,25-27,31,43-44H,3,13-17H2,1-2H3,(H,35,45)(H,38,42)(H3,34,36,39,40)/t22-,25+,26-,27+,31-/m1/s1
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 84.3n/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]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50364049
PNG
(CHEMBL1950655)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)cc3)nc12 |r|
Show InChI InChI=1S/C35H41N9O7/c1-3-37-32(48)29-27(46)28(47)33(51-29)44-18-40-26-30(36)42-35(43-31(26)44)38-15-14-20-10-8-19(9-11-20)12-13-25(45)41-24(34(49)50-2)16-21-17-39-23-7-5-4-6-22(21)23/h4-11,17-18,24,27-29,33,39,46-47H,3,12-16H2,1-2H3,(H,37,48)(H,41,45)(H3,36,38,42,43)/t24-,27-,28+,29-,33+/m0/s1
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 87.2n/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]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50364053
PNG
(CHEMBL1950659)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-n1cnc2c(-[#7])nc(-[#7]-[#6]-[#6]-c3ccc(-[#6]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)cc3)nc12 |r|
Show InChI InChI=1S/C29H41N11O7/c1-2-33-25(44)22-20(42)21(43)26(47-22)40-14-36-19-23(30)38-29(39-24(19)40)35-13-11-16-7-5-15(6-8-16)9-10-18(41)37-17(27(45)46)4-3-12-34-28(31)32/h5-8,14,17,20-22,26,42-43H,2-4,9-13H2,1H3,(H,33,44)(H,37,41)(H,45,46)(H4,31,32,34)(H3,30,35,38,39)/t17-,20-,21+,22-,26+/m0/s1
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 100n/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]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50364052
PNG
(CHEMBL1950658)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](CC(O)=O)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C27H34N8O9/c1-2-29-24(41)21-19(39)20(40)25(44-21)35-12-31-18-22(28)33-27(34-23(18)35)30-10-9-14-5-3-13(4-6-14)7-8-16(36)32-15(26(42)43)11-17(37)38/h3-6,12,15,19-21,25,39-40H,2,7-11H2,1H3,(H,29,41)(H,32,36)(H,37,38)(H,42,43)(H3,28,30,33,34)/t15-,19+,20-,21+,25-/m1/s1
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 110n/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]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50364059
PNG
(CHEMBL1950665)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@@H](Cc4cnc[nH]4)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C29H36N10O7/c1-2-32-26(43)23-21(41)22(42)27(46-23)39-14-35-20-24(30)37-29(38-25(20)39)33-10-9-16-5-3-15(4-6-16)7-8-19(40)36-18(28(44)45)11-17-12-31-13-34-17/h3-6,12-14,18,21-23,27,41-42H,2,7-11H2,1H3,(H,31,34)(H,32,43)(H,36,40)(H,44,45)(H3,30,33,37,38)/t18-,21-,22+,23-,27+/m0/s1
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 110n/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]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50364058
PNG
(CHEMBL1950664)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C34H39N9O7/c1-2-36-31(47)28-26(45)27(46)32(50-28)43-17-39-25-29(35)41-34(42-30(25)43)37-14-13-19-9-7-18(8-10-19)11-12-24(44)40-23(33(48)49)15-20-16-38-22-6-4-3-5-21(20)22/h3-10,16-17,23,26-28,32,38,45-46H,2,11-15H2,1H3,(H,36,47)(H,40,44)(H,48,49)(H3,35,37,41,42)/t23-,26+,27-,28+,32-/m1/s1
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 130n/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]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50364047
PNG
(CHEMBL1950653)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@@H](Cc4ccccc4)C(=O)OC)cc3)nc12 |r|
Show InChI InChI=1S/C33H40N8O7/c1-3-35-30(45)27-25(43)26(44)31(48-27)41-18-37-24-28(34)39-33(40-29(24)41)36-16-15-20-11-9-19(10-12-20)13-14-23(42)38-22(32(46)47-2)17-21-7-5-4-6-8-21/h4-12,18,22,25-27,31,43-44H,3,13-17H2,1-2H3,(H,35,45)(H,38,42)(H3,34,36,39,40)/t22-,25-,26+,27-,31+/m0/s1
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 130n/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 A3 adenosine receptor expressed in CHO cell membranes after ...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50364050
PNG
(CHEMBL1950656)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)OC)cc3)nc12 |r|
Show InChI InChI=1S/C35H41N9O7/c1-3-37-32(48)29-27(46)28(47)33(51-29)44-18-40-26-30(36)42-35(43-31(26)44)38-15-14-20-10-8-19(9-11-20)12-13-25(45)41-24(34(49)50-2)16-21-17-39-23-7-5-4-6-22(21)23/h4-11,17-18,24,27-29,33,39,46-47H,3,12-16H2,1-2H3,(H,37,48)(H,41,45)(H3,36,38,42,43)/t24-,27+,28-,29+,33-/m1/s1
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 130n/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]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50364056
PNG
(CHEMBL1950662)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4ccccc4)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C32H38N8O7/c1-2-34-29(44)26-24(42)25(43)30(47-26)40-17-36-23-27(33)38-32(39-28(23)40)35-15-14-19-10-8-18(9-11-19)12-13-22(41)37-21(31(45)46)16-20-6-4-3-5-7-20/h3-11,17,21,24-26,30,42-43H,2,12-16H2,1H3,(H,34,44)(H,37,41)(H,45,46)(H3,33,35,38,39)/t21-,24+,25-,26+,30-/m1/s1
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 140n/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 A3 adenosine receptor expressed in CHO cell membranes after ...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50364049
PNG
(CHEMBL1950655)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)cc3)nc12 |r|
Show InChI InChI=1S/C35H41N9O7/c1-3-37-32(48)29-27(46)28(47)33(51-29)44-18-40-26-30(36)42-35(43-31(26)44)38-15-14-20-10-8-19(9-11-20)12-13-25(45)41-24(34(49)50-2)16-21-17-39-23-7-5-4-6-22(21)23/h4-11,17-18,24,27-29,33,39,46-47H,3,12-16H2,1-2H3,(H,37,48)(H,41,45)(H3,36,38,42,43)/t24-,27-,28+,29-,33+/m0/s1
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 140n/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 A3 adenosine receptor expressed in CHO cell membranes after ...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50364047
PNG
(CHEMBL1950653)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@@H](Cc4ccccc4)C(=O)OC)cc3)nc12 |r|
Show InChI InChI=1S/C33H40N8O7/c1-3-35-30(45)27-25(43)26(44)31(48-27)41-18-37-24-28(34)39-33(40-29(24)41)36-16-15-20-11-9-19(10-12-20)13-14-23(42)38-22(32(46)47-2)17-21-7-5-4-6-8-21/h4-12,18,22,25-27,31,43-44H,3,13-17H2,1-2H3,(H,35,45)(H,38,42)(H3,34,36,39,40)/t22-,25-,26+,27-,31+/m0/s1
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 160n/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]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50364048
PNG
(CHEMBL1950654)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4ccccc4)C(=O)OC)cc3)nc12 |r|
Show InChI InChI=1S/C33H40N8O7/c1-3-35-30(45)27-25(43)26(44)31(48-27)41-18-37-24-28(34)39-33(40-29(24)41)36-16-15-20-11-9-19(10-12-20)13-14-23(42)38-22(32(46)47-2)17-21-7-5-4-6-8-21/h4-12,18,22,25-27,31,43-44H,3,13-17H2,1-2H3,(H,35,45)(H,38,42)(H3,34,36,39,40)/t22-,25+,26-,27+,31-/m1/s1
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 160n/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 A3 adenosine receptor expressed in CHO cell membranes after ...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50364062
PNG
(CHEMBL1950555)
Show SMILES COc1cc(OC)cc(c1)[C@@H](CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1C |r|
Show InChI InChI=1S/C27H31N5O6/c1-15-6-4-5-7-19(15)20(16-8-17(36-2)10-18(9-16)37-3)11-28-25-22-26(30-13-29-25)32(14-31-22)27-24(35)23(34)21(12-33)38-27/h4-10,13-14,20-21,23-24,27,33-35H,11-12H2,1-3H3,(H,28,29,30)/t20-,21-,23-,24-,27-/m1/s1
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 168n/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 A2A adenosine receptor

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50364051
PNG
(CHEMBL1950657)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@@H](CC(O)=O)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C27H34N8O9/c1-2-29-24(41)21-19(39)20(40)25(44-21)35-12-31-18-22(28)33-27(34-23(18)35)30-10-9-14-5-3-13(4-6-14)7-8-16(36)32-15(26(42)43)11-17(37)38/h3-6,12,15,19-21,25,39-40H,2,7-11H2,1H3,(H,29,41)(H,32,36)(H,37,38)(H,42,43)(H3,28,30,33,34)/t15-,19-,20+,21-,25+/m0/s1
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 180n/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]2-[p-(2-carboxyethyl)phenylethylamino]-5'-N-ethylcarboxamido-adenosine from human A2A adenosine receptor expressed in HEK293 cell...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50364057
PNG
(CHEMBL1950663)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C34H39N9O7/c1-2-36-31(47)28-26(45)27(46)32(50-28)43-17-39-25-29(35)41-34(42-30(25)43)37-14-13-19-9-7-18(8-10-19)11-12-24(44)40-23(33(48)49)15-20-16-38-22-6-4-3-5-21(20)22/h3-10,16-17,23,26-28,32,38,45-46H,2,11-15H2,1H3,(H,36,47)(H,40,44)(H,48,49)(H3,35,37,41,42)/t23-,26-,27+,28-,32+/m0/s1
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 200n/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 A3 adenosine receptor expressed in CHO cell membranes after ...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50364054
PNG
(CHEMBL1950660)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-n1cnc2c(-[#7])nc(-[#7]-[#6]-[#6]-c3ccc(-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)cc3)nc12 |r|
Show InChI InChI=1S/C29H41N11O7/c1-2-33-25(44)22-20(42)21(43)26(47-22)40-14-36-19-23(30)38-29(39-24(19)40)35-13-11-16-7-5-15(6-8-16)9-10-18(41)37-17(27(45)46)4-3-12-34-28(31)32/h5-8,14,17,20-22,26,42-43H,2-4,9-13H2,1H3,(H,33,44)(H,37,41)(H,45,46)(H4,31,32,34)(H3,30,35,38,39)/t17-,20+,21-,22+,26-/m1/s1
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 220n/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 A3 adenosine receptor expressed in CHO cell membranes after ...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50364050
PNG
(CHEMBL1950656)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)OC)cc3)nc12 |r|
Show InChI InChI=1S/C35H41N9O7/c1-3-37-32(48)29-27(46)28(47)33(51-29)44-18-40-26-30(36)42-35(43-31(26)44)38-15-14-20-10-8-19(9-11-20)12-13-25(45)41-24(34(49)50-2)16-21-17-39-23-7-5-4-6-22(21)23/h4-11,17-18,24,27-29,33,39,46-47H,3,12-16H2,1-2H3,(H,37,48)(H,41,45)(H3,36,38,42,43)/t24-,27+,28-,29+,33-/m1/s1
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 250n/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 A3 adenosine receptor expressed in CHO cell membranes after ...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50364055
PNG
(CHEMBL1950661)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@@H](Cc4ccccc4)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C32H38N8O7/c1-2-34-29(44)26-24(42)25(43)30(47-26)40-17-36-23-27(33)38-32(39-28(23)40)35-15-14-19-10-8-18(9-11-19)12-13-22(41)37-21(31(45)46)16-20-6-4-3-5-7-20/h3-11,17,21,24-26,30,42-43H,2,12-16H2,1H3,(H,34,44)(H,37,41)(H,45,46)(H3,33,35,38,39)/t21-,24-,25+,26-,30+/m0/s1
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 260n/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 A3 adenosine receptor expressed in CHO cell membranes after ...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50364045
PNG
(CHEMBL1950554)
Show SMILES Nc1nc(N=NCC2CCCCC2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r,w:4.3|
Show InChI InChI=1S/C17H25N7O4/c18-14-11-15(22-17(21-14)23-20-6-9-4-2-1-3-5-9)24(8-19-11)16-13(27)12(26)10(7-25)28-16/h8-10,12-13,16,25-27H,1-7H2,(H2,18,21,22)/t10-,12-,13-,16-/m1/s1
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 270n/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 A2A adenosine receptor

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50119132
PNG
(1-[6-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydrox...)
Show SMILES CNC(=O)c1cnn(c1)-c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1
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 290n/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 A2A adenosine receptor

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50364046
PNG
(CHEMBL1950666)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4cnc[nH]4)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C29H36N10O7/c1-2-32-26(43)23-21(41)22(42)27(46-23)39-14-35-20-24(30)37-29(38-25(20)39)33-10-9-16-5-3-15(4-6-16)7-8-19(40)36-18(28(44)45)11-17-12-31-13-34-17/h3-6,12-14,18,21-23,27,41-42H,2,7-11H2,1H3,(H,31,34)(H,32,43)(H,36,40)(H,44,45)(H3,30,33,37,38)/t18-,21+,22-,23+,27-/m1/s1
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 320n/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 A3 adenosine receptor expressed in CHO cell membranes after ...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50364046
PNG
(CHEMBL1950666)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4cnc[nH]4)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C29H36N10O7/c1-2-32-26(43)23-21(41)22(42)27(46-23)39-14-35-20-24(30)37-29(38-25(20)39)33-10-9-16-5-3-15(4-6-16)7-8-19(40)36-18(28(44)45)11-17-12-31-13-34-17/h3-6,12-14,18,21-23,27,41-42H,2,7-11H2,1H3,(H,31,34)(H,32,43)(H,36,40)(H,44,45)(H3,30,33,37,38)/t18-,21+,22-,23+,27-/m1/s1
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 350n/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 human A1 adenosine receptor expressed in CHO cell membranes after 60 mins

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50300876
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(2-cyclohexylethylthio)...)
Show SMILES Nc1nc(SCCC2CCCCC2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C18H27N5O4S/c19-15-12-16(22-18(21-15)28-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)27-17/h9-11,13-14,17,24-26H,1-8H2,(H2,19,21,22)/t11-,13-,14-,17-/m1/s1
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 372n/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 A2A adenosine receptor

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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 380n/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 human A1 adenosine receptor expressed in CHO cell membranes after 60 mins

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50364058
PNG
(CHEMBL1950664)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C34H39N9O7/c1-2-36-31(47)28-26(45)27(46)32(50-28)43-17-39-25-29(35)41-34(42-30(25)43)37-14-13-19-9-7-18(8-10-19)11-12-24(44)40-23(33(48)49)15-20-16-38-22-6-4-3-5-21(20)22/h3-10,16-17,23,26-28,32,38,45-46H,2,11-15H2,1H3,(H,36,47)(H,40,44)(H,48,49)(H3,35,37,41,42)/t23-,26+,27-,28+,32-/m1/s1
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 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]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3 adenosine receptor expressed in CHO cell membranes after ...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50364056
PNG
(CHEMBL1950662)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4ccccc4)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C32H38N8O7/c1-2-34-29(44)26-24(42)25(43)30(47-26)40-17-36-23-27(33)38-32(39-28(23)40)35-15-14-19-10-8-18(9-11-19)12-13-22(41)37-21(31(45)46)16-20-6-4-3-5-7-20/h3-11,17,21,24-26,30,42-43H,2,12-16H2,1H3,(H,34,44)(H,37,41)(H,45,46)(H3,33,35,38,39)/t21-,24+,25-,26+,30-/m1/s1
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 550n/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 human A1 adenosine receptor expressed in CHO cell membranes after 60 mins

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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 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]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3 adenosine receptor expressed in CHO cell membranes after ...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50364053
PNG
(CHEMBL1950659)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-n1cnc2c(-[#7])nc(-[#7]-[#6]-[#6]-c3ccc(-[#6]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)cc3)nc12 |r|
Show InChI InChI=1S/C29H41N11O7/c1-2-33-25(44)22-20(42)21(43)26(47-22)40-14-36-19-23(30)38-29(39-24(19)40)35-13-11-16-7-5-15(6-8-16)9-10-18(41)37-17(27(45)46)4-3-12-34-28(31)32/h5-8,14,17,20-22,26,42-43H,2-4,9-13H2,1H3,(H,33,44)(H,37,41)(H,45,46)(H4,31,32,34)(H3,30,35,38,39)/t17-,20-,21+,22-,26+/m0/s1
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 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]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3 adenosine receptor expressed in CHO cell membranes after ...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50364055
PNG
(CHEMBL1950661)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@@H](Cc4ccccc4)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C32H38N8O7/c1-2-34-29(44)26-24(42)25(43)30(47-26)40-17-36-23-27(33)38-32(39-28(23)40)35-15-14-19-10-8-18(9-11-19)12-13-22(41)37-21(31(45)46)16-20-6-4-3-5-7-20/h3-11,17,21,24-26,30,42-43H,2,12-16H2,1H3,(H,34,44)(H,37,41)(H,45,46)(H3,33,35,38,39)/t21-,24-,25+,26-,30+/m0/s1
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 640n/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 human A1 adenosine receptor expressed in CHO cell membranes after 60 mins

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50364052
PNG
(CHEMBL1950658)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](CC(O)=O)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C27H34N8O9/c1-2-29-24(41)21-19(39)20(40)25(44-21)35-12-31-18-22(28)33-27(34-23(18)35)30-10-9-14-5-3-13(4-6-14)7-8-16(36)32-15(26(42)43)11-17(37)38/h3-6,12,15,19-21,25,39-40H,2,7-11H2,1H3,(H,29,41)(H,32,36)(H,37,38)(H,42,43)(H3,28,30,33,34)/t15-,19+,20-,21+,25-/m1/s1
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 790n/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 A3 adenosine receptor expressed in CHO cell membranes after ...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50364059
PNG
(CHEMBL1950665)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@@H](Cc4cnc[nH]4)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C29H36N10O7/c1-2-32-26(43)23-21(41)22(42)27(46-23)39-14-35-20-24(30)37-29(38-25(20)39)33-10-9-16-5-3-15(4-6-16)7-8-19(40)36-18(28(44)45)11-17-12-31-13-34-17/h3-6,12-14,18,21-23,27,41-42H,2,7-11H2,1H3,(H,31,34)(H,32,43)(H,36,40)(H,44,45)(H3,30,33,37,38)/t18-,21-,22+,23-,27+/m0/s1
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 830n/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 A3 adenosine receptor expressed in CHO cell membranes after ...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50364054
PNG
(CHEMBL1950660)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-n1cnc2c(-[#7])nc(-[#7]-[#6]-[#6]-c3ccc(-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)cc3)nc12 |r|
Show InChI InChI=1S/C29H41N11O7/c1-2-33-25(44)22-20(42)21(43)26(47-22)40-14-36-19-23(30)38-29(39-24(19)40)35-13-11-16-7-5-15(6-8-16)9-10-18(41)37-17(27(45)46)4-3-12-34-28(31)32/h5-8,14,17,20-22,26,42-43H,2-4,9-13H2,1H3,(H,33,44)(H,37,41)(H,45,46)(H4,31,32,34)(H3,30,35,38,39)/t17-,20+,21-,22+,26-/m1/s1
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 990n/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 human A1 adenosine receptor expressed in CHO cell membranes after 60 mins

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50364059
PNG
(CHEMBL1950665)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@@H](Cc4cnc[nH]4)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C29H36N10O7/c1-2-32-26(43)23-21(41)22(42)27(46-23)39-14-35-20-24(30)37-29(38-25(20)39)33-10-9-16-5-3-15(4-6-16)7-8-19(40)36-18(28(44)45)11-17-12-31-13-34-17/h3-6,12-14,18,21-23,27,41-42H,2,7-11H2,1H3,(H,31,34)(H,32,43)(H,36,40)(H,44,45)(H3,30,33,37,38)/t18-,21-,22+,23-,27+/m0/s1
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 1.00E+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]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50364057
PNG
(CHEMBL1950663)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C34H39N9O7/c1-2-36-31(47)28-26(45)27(46)32(50-28)43-17-39-25-29(35)41-34(42-30(25)43)37-14-13-19-9-7-18(8-10-19)11-12-24(44)40-23(33(48)49)15-20-16-38-22-6-4-3-5-21(20)22/h3-10,16-17,23,26-28,32,38,45-46H,2,11-15H2,1H3,(H,36,47)(H,40,44)(H,48,49)(H3,35,37,41,42)/t23-,26-,27+,28-,32+/m0/s1
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 1.06E+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]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50364047
PNG
(CHEMBL1950653)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@@H](Cc4ccccc4)C(=O)OC)cc3)nc12 |r|
Show InChI InChI=1S/C33H40N8O7/c1-3-35-30(45)27-25(43)26(44)31(48-27)41-18-37-24-28(34)39-33(40-29(24)41)36-16-15-20-11-9-19(10-12-20)13-14-23(42)38-22(32(46)47-2)17-21-7-5-4-6-8-21/h4-12,18,22,25-27,31,43-44H,3,13-17H2,1-2H3,(H,35,45)(H,38,42)(H3,34,36,39,40)/t22-,25-,26+,27-,31+/m0/s1
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 1.08E+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]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50364053
PNG
(CHEMBL1950659)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-n1cnc2c(-[#7])nc(-[#7]-[#6]-[#6]-c3ccc(-[#6]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)cc3)nc12 |r|
Show InChI InChI=1S/C29H41N11O7/c1-2-33-25(44)22-20(42)21(43)26(47-22)40-14-36-19-23(30)38-29(39-24(19)40)35-13-11-16-7-5-15(6-8-16)9-10-18(41)37-17(27(45)46)4-3-12-34-28(31)32/h5-8,14,17,20-22,26,42-43H,2-4,9-13H2,1H3,(H,33,44)(H,37,41)(H,45,46)(H4,31,32,34)(H3,30,35,38,39)/t17-,20-,21+,22-,26+/m0/s1
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 1.11E+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]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50364052
PNG
(CHEMBL1950658)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](CC(O)=O)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C27H34N8O9/c1-2-29-24(41)21-19(39)20(40)25(44-21)35-12-31-18-22(28)33-27(34-23(18)35)30-10-9-14-5-3-13(4-6-14)7-8-16(36)32-15(26(42)43)11-17(37)38/h3-6,12,15,19-21,25,39-40H,2,7-11H2,1H3,(H,29,41)(H,32,36)(H,37,38)(H,42,43)(H3,28,30,33,34)/t15-,19+,20-,21+,25-/m1/s1
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 1.18E+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]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50364048
PNG
(CHEMBL1950654)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4ccccc4)C(=O)OC)cc3)nc12 |r|
Show InChI InChI=1S/C33H40N8O7/c1-3-35-30(45)27-25(43)26(44)31(48-27)41-18-37-24-28(34)39-33(40-29(24)41)36-16-15-20-11-9-19(10-12-20)13-14-23(42)38-22(32(46)47-2)17-21-7-5-4-6-8-21/h4-12,18,22,25-27,31,43-44H,3,13-17H2,1-2H3,(H,35,45)(H,38,42)(H3,34,36,39,40)/t22-,25+,26-,27+,31-/m1/s1
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 1.23E+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]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50364051
PNG
(CHEMBL1950657)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@@H](CC(O)=O)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C27H34N8O9/c1-2-29-24(41)21-19(39)20(40)25(44-21)35-12-31-18-22(28)33-27(34-23(18)35)30-10-9-14-5-3-13(4-6-14)7-8-16(36)32-15(26(42)43)11-17(37)38/h3-6,12,15,19-21,25,39-40H,2,7-11H2,1H3,(H,29,41)(H,32,36)(H,37,38)(H,42,43)(H3,28,30,33,34)/t15-,19-,20+,21-,25+/m0/s1
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 1.46E+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 [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3 adenosine receptor expressed in CHO cell membranes after ...

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50364050
PNG
(CHEMBL1950656)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)OC)cc3)nc12 |r|
Show InChI InChI=1S/C35H41N9O7/c1-3-37-32(48)29-27(46)28(47)33(51-29)44-18-40-26-30(36)42-35(43-31(26)44)38-15-14-20-10-8-19(9-11-20)12-13-25(45)41-24(34(49)50-2)16-21-17-39-23-7-5-4-6-22(21)23/h4-11,17-18,24,27-29,33,39,46-47H,3,12-16H2,1-2H3,(H,37,48)(H,41,45)(H3,36,38,42,43)/t24-,27+,28-,29+,33-/m1/s1
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 1.61E+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]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50364049
PNG
(CHEMBL1950655)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)cc3)nc12 |r|
Show InChI InChI=1S/C35H41N9O7/c1-3-37-32(48)29-27(46)28(47)33(51-29)44-18-40-26-30(36)42-35(43-31(26)44)38-15-14-20-10-8-19(9-11-20)12-13-25(45)41-24(34(49)50-2)16-21-17-39-23-7-5-4-6-22(21)23/h4-11,17-18,24,27-29,33,39,46-47H,3,12-16H2,1-2H3,(H,37,48)(H,41,45)(H3,36,38,42,43)/t24-,27-,28+,29-,33+/m0/s1
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 1.67E+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]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50364051
PNG
(CHEMBL1950657)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@@H](CC(O)=O)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C27H34N8O9/c1-2-29-24(41)21-19(39)20(40)25(44-21)35-12-31-18-22(28)33-27(34-23(18)35)30-10-9-14-5-3-13(4-6-14)7-8-16(36)32-15(26(42)43)11-17(37)38/h3-6,12,15,19-21,25,39-40H,2,7-11H2,1H3,(H,29,41)(H,32,36)(H,37,38)(H,42,43)(H3,28,30,33,34)/t15-,19-,20+,21-,25+/m0/s1
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 1.90E+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]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50364058
PNG
(CHEMBL1950664)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(O)=O)cc3)nc12 |r|
Show InChI InChI=1S/C34H39N9O7/c1-2-36-31(47)28-26(45)27(46)32(50-28)43-17-39-25-29(35)41-34(42-30(25)43)37-14-13-19-9-7-18(8-10-19)11-12-24(44)40-23(33(48)49)15-20-16-38-22-6-4-3-5-21(20)22/h3-10,16-17,23,26-28,32,38,45-46H,2,11-15H2,1H3,(H,36,47)(H,40,44)(H,48,49)(H3,35,37,41,42)/t23-,26+,27-,28+,32-/m1/s1
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 2.16E+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]N6-phenylisopropyladenosine from human A1 adenosine receptor expressed in CHO cell membranes after 60 mins

J Med Chem 55: 538-52 (2012)


Article DOI: 10.1021/jm201461q
BindingDB Entry DOI: 10.7270/Q22Z160R
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%