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Compile Data Set for Download or QSAR

Found 71 hits of kd data for polymerid = 2130   
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))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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n/an/an/a 0.220n/an/an/an/an/a



Neuroscience



Assay Description
The membranes prepared from Flp-In HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in ...


J Med Chem 51: 1719-29 (2008)


Article DOI: 10.1021/jm701185v
BindingDB Entry DOI: 10.7270/Q2W66J2J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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n/an/an/a 0.220n/an/an/a7.422



Neuroscience



Assay Description
The membranes prepared from Flp-In HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in ...


J Med Chem 51: 1730-9 (2008)


Article DOI: 10.1021/jm701187w
BindingDB Entry DOI: 10.7270/Q2RF5S9C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50148598
PNG
(ATL-313 | DE-112 | Evodenoson)
Show SMILES COC(=O)N1CCC(CC#Cc2nc(N)c3ncn([C@@H]4O[C@@H]([C@@H](O)[C@H]4O)C(=O)NC4CC4)c3n2)CC1 |r|
Show InChI InChI=1S/C23H29N7O6/c1-35-23(34)29-9-7-12(8-10-29)3-2-4-14-27-19(24)15-20(28-14)30(11-25-15)22-17(32)16(31)18(36-22)21(33)26-13-5-6-13/h11-13,16-18,22,31-32H,3,5-10H2,1H3,(H,26,33)(H2,24,27,28)/t16-,17+,18-,22+/m0/s1
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n/an/an/a 0.700n/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Displacement of 2-[2-(4-amino-3-[125I]iodophenyl)ethylamino]adenosine from human recombinant adenosine A2A receptor expressed in HEK293 cells


J Med Chem 59: 788-809 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00828
BindingDB Entry DOI: 10.7270/Q25M67MM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50595579
PNG
(CHEMBL5203469)
Show SMILES CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r|
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n/an/an/a 1.80n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00462
BindingDB Entry DOI: 10.7270/Q2NV9P8D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50595579
PNG
(CHEMBL5203469)
Show SMILES CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r|
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n/an/an/a 2n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00462
BindingDB Entry DOI: 10.7270/Q2NV9P8D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50026816
PNG
(CHEMBL3335523)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12 |r|
Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/s1
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n/an/an/a 2.20n/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from wild type human adenosine A2a receptor ...


ACS Med Chem Lett 5: 1043-8 (2014)


Article DOI: 10.1021/ml5002486
BindingDB Entry DOI: 10.7270/Q2VD712G
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50595579
PNG
(CHEMBL5203469)
Show SMILES CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r|
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n/an/an/a 2.70n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00462
BindingDB Entry DOI: 10.7270/Q2NV9P8D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50595579
PNG
(CHEMBL5203469)
Show SMILES CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r|
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n/an/an/a 2.90n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00462
BindingDB Entry DOI: 10.7270/Q2NV9P8D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50026816
PNG
(CHEMBL3335523)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12 |r|
Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/s1
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n/an/an/a 3.20n/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from wild type human adenosine A2a receptor ...


ACS Med Chem Lett 5: 1043-8 (2014)


Article DOI: 10.1021/ml5002486
BindingDB Entry DOI: 10.7270/Q2VD712G
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50026818
PNG
(CHEMBL3335524)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(=O)CCCCN=[N+]=[N-])c(c4)[N+]([O-])=O)cc3)nc12 |r|
Show InChI InChI=1S/C34H40N12O9/c1-2-37-32(51)29-27(49)28(50)33(55-29)45-18-39-26-30(35)42-34(43-31(26)45)38-16-14-20-8-6-19(7-9-20)10-13-24(47)41-21-11-12-23(22(17-21)46(52)53)54-25(48)5-3-4-15-40-44-36/h6-9,11-12,17-18,27-29,33,49-50H,2-5,10,13-16H2,1H3,(H,37,51)(H,41,47)(H3,35,38,42,43)/t27-,28+,29-,33+/m0/s1
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n/an/an/a 3.20n/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from wild type human adenosine A2a receptor ...


ACS Med Chem Lett 5: 1043-8 (2014)


Article DOI: 10.1021/ml5002486
BindingDB Entry DOI: 10.7270/Q2VD712G
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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n/an/an/a 4.30n/an/an/a5.5n/a



NIDDK

Curated by ChEMBL


Assay Description
Saturation binding of mutant human Adenosine A2A receptor (H250N) at pH 5.5


J Med Chem 40: 2588-95 (1997)


Article DOI: 10.1021/jm970084v
BindingDB Entry DOI: 10.7270/Q27M08MC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/an/a 4.40n/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from wild type human adenosine A2a receptor ...


ACS Med Chem Lett 5: 1043-8 (2014)


Article DOI: 10.1021/ml5002486
BindingDB Entry DOI: 10.7270/Q2VD712G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50026816
PNG
(CHEMBL3335523)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12 |r|
Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/s1
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n/an/an/a 5n/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from wild type human adenosine A2a receptor ...


ACS Med Chem Lett 5: 1043-8 (2014)


Article DOI: 10.1021/ml5002486
BindingDB Entry DOI: 10.7270/Q2VD712G
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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n/an/an/a 7.60n/an/an/a6.8n/a



NIDDK

Curated by ChEMBL


Assay Description
Saturation binding of human Adenosine A2A receptor (H250N) at pH 6.8


J Med Chem 40: 2588-95 (1997)


Article DOI: 10.1021/jm970084v
BindingDB Entry DOI: 10.7270/Q27M08MC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/an/a 7.60n/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Kd in saturation experiments using [3H]CGS-21680 at H250N mutant receptor in COS-7 cells


J Med Chem 40: 2588-95 (1997)


Article DOI: 10.1021/jm970084v
BindingDB Entry DOI: 10.7270/Q27M08MC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM82022
PNG
(2-(Phenylamino)ado (CV-1808) | 2-[6-Amino-2-(3-cyc...)
Show SMILES Nc1nc(Nc2ccccc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21)/t9-,11-,12-,15-/m1/s1
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n/an/an/a 9.10n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
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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n/an/an/a 12n/an/an/a7.5n/a



NIDDK

Curated by ChEMBL


Assay Description
Saturation binding of human Adenosine A2A receptor H250N at pH 7.5


J Med Chem 40: 2588-95 (1997)


Article DOI: 10.1021/jm970084v
BindingDB Entry DOI: 10.7270/Q27M08MC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/an/a 17n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50342519
PNG
(CHEMBL1771809 | triethylammonium 5-(2-(2-(4-(3-(5-...)
Show SMILES Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(=O)NCCNC(=O)COc3ccc(CCCn4ncc5c4nc(N)n4nc(nc54)-c4ccco4)cc3)c3ccc(=[NH2+])c(c3oc2c1S([O-])(=O)=O)S([O-])(=O)=O |(9.9,8.23,;8.57,7.44,;7.23,8.2,;5.91,7.42,;5.93,5.89,;4.6,5.12,;3.27,5.88,;3.26,7.43,;1.92,8.19,;.6,7.41,;.6,5.87,;1.93,5.1,;1.15,3.78,;1.91,2.44,;-.39,3.79,;-.74,8.17,;-.75,9.71,;-2.07,7.4,;-3.41,8.16,;-4.74,7.39,;-6.08,8.16,;-7.41,7.38,;-7.41,5.84,;-8.75,8.15,;-10.08,7.37,;-10.08,5.83,;-11.41,5.06,;-11.41,3.52,;-10.07,2.74,;-10.07,1.2,;-8.74,.43,;-8.74,-1.11,;-7.41,-1.88,;-7.24,-3.41,;-5.73,-3.73,;-4.97,-2.39,;-5.99,-1.25,;-5.52,.21,;-4.01,.52,;-3.53,1.98,;-2.99,-.62,;-1.45,-.63,;-.98,-2.09,;-2.23,-2.99,;-3.47,-2.08,;.49,-2.57,;.96,-4.04,;2.5,-4.05,;2.98,-2.58,;1.74,-1.67,;-8.74,3.52,;-8.74,5.07,;4.62,3.58,;3.29,2.81,;3.29,1.27,;4.63,.51,;4.64,-1.03,;5.95,1.28,;5.94,2.81,;7.28,3.58,;7.26,5.13,;8.58,5.91,;9.93,5.15,;9.94,3.61,;11.01,6.25,;11.41,4.76,;7.29,.52,;7.29,-1.02,;8.05,1.86,;8.77,.13,)|
Show InChI InChI=1S/C44H37N11O13S2/c45-30-13-11-26-34(27-12-14-31(46)38(70(63,64)65)36(27)68-35(26)37(30)69(60,61)62)25-10-7-23(19-28(25)43(58)59)42(57)49-16-15-48-33(56)21-67-24-8-5-22(6-9-24)3-1-17-54-40-29(20-50-54)41-51-39(32-4-2-18-66-32)53-55(41)44(47)52-40/h2,4-14,18-20,45H,1,3,15-17,21,46H2,(H2,47,52)(H,48,56)(H,49,57)(H,58,59)(H,60,61,62)(H,63,64,65)/p-2
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n/an/an/a 17n/an/an/an/an/a



Central Research Laboratories, Kissei Pharmaceutical Co., Ltd., 4365-1 Kashiwabara, Hotaka, Azumino, Nagano 399-8304, Japan.

Curated by ChEMBL


Assay Description
Binding affinity to human A2A adenosine receptor expressed in HEK293 cells after 1 hr by fluorescence polarization assay


ACS Med Chem Lett 8: 660-665 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00138
BindingDB Entry DOI: 10.7270/Q2GT5QMW
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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n/an/an/a 22n/an/an/a5.5n/a



NIDDK

Curated by ChEMBL


Assay Description
Saturation binding characteristics of wild type human Adenosine A2A receptor at pH 5.5


J Med Chem 40: 2588-95 (1997)


Article DOI: 10.1021/jm970084v
BindingDB Entry DOI: 10.7270/Q27M08MC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/an/a 27n/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Kd in saturation experiments using [3H]CGS-21680 at V84L mutant receptor in COS-7 cells


J Med Chem 40: 2588-95 (1997)


Article DOI: 10.1021/jm970084v
BindingDB Entry DOI: 10.7270/Q27M08MC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50583640
PNG
(CHEMBL5075285)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CCC(CC1)(CC2)C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\C2=[N+]3C(C=C2)=Cc2ccc(-c4cccs4)n2[B-]3(F)F)cc1 |c:66,68,t:63|
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n/an/an/a 28n/an/an/an/an/a


TBA

Assay Description
Binding affinity to NLuc human A2A adenosine receptor expressed in HEK293-A cells in presence of 1 uM ZM241385 by NanoBRET binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02067
BindingDB Entry DOI: 10.7270/Q2CV4NM3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50342519
PNG
(CHEMBL1771809 | triethylammonium 5-(2-(2-(4-(3-(5-...)
Show SMILES Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(=O)NCCNC(=O)COc3ccc(CCCn4ncc5c4nc(N)n4nc(nc54)-c4ccco4)cc3)c3ccc(=[NH2+])c(c3oc2c1S([O-])(=O)=O)S([O-])(=O)=O |(9.9,8.23,;8.57,7.44,;7.23,8.2,;5.91,7.42,;5.93,5.89,;4.6,5.12,;3.27,5.88,;3.26,7.43,;1.92,8.19,;.6,7.41,;.6,5.87,;1.93,5.1,;1.15,3.78,;1.91,2.44,;-.39,3.79,;-.74,8.17,;-.75,9.71,;-2.07,7.4,;-3.41,8.16,;-4.74,7.39,;-6.08,8.16,;-7.41,7.38,;-7.41,5.84,;-8.75,8.15,;-10.08,7.37,;-10.08,5.83,;-11.41,5.06,;-11.41,3.52,;-10.07,2.74,;-10.07,1.2,;-8.74,.43,;-8.74,-1.11,;-7.41,-1.88,;-7.24,-3.41,;-5.73,-3.73,;-4.97,-2.39,;-5.99,-1.25,;-5.52,.21,;-4.01,.52,;-3.53,1.98,;-2.99,-.62,;-1.45,-.63,;-.98,-2.09,;-2.23,-2.99,;-3.47,-2.08,;.49,-2.57,;.96,-4.04,;2.5,-4.05,;2.98,-2.58,;1.74,-1.67,;-8.74,3.52,;-8.74,5.07,;4.62,3.58,;3.29,2.81,;3.29,1.27,;4.63,.51,;4.64,-1.03,;5.95,1.28,;5.94,2.81,;7.28,3.58,;7.26,5.13,;8.58,5.91,;9.93,5.15,;9.94,3.61,;11.01,6.25,;11.41,4.76,;7.29,.52,;7.29,-1.02,;8.05,1.86,;8.77,.13,)|
Show InChI InChI=1S/C44H37N11O13S2/c45-30-13-11-26-34(27-12-14-31(46)38(70(63,64)65)36(27)68-35(26)37(30)69(60,61)62)25-10-7-23(19-28(25)43(58)59)42(57)49-16-15-48-33(56)21-67-24-8-5-22(6-9-24)3-1-17-54-40-29(20-50-54)41-51-39(32-4-2-18-66-32)53-55(41)44(47)52-40/h2,4-14,18-20,45H,1,3,15-17,21,46H2,(H2,47,52)(H,48,56)(H,49,57)(H,58,59)(H,60,61,62)(H,63,64,65)/p-2
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n/an/an/a 29n/an/an/an/an/a



Central Research Laboratories, Kissei Pharmaceutical Co., Ltd., 4365-1 Kashiwabara, Hotaka, Azumino, Nagano 399-8304, Japan.

Curated by ChEMBL


Assay Description
Binding affinity to C-terminal 10xHis and 1D4-tagged C-terminal-truncated human A2A adenosine receptor (1 to 316 residues) expressed in Pichia pastor...


ACS Med Chem Lett 8: 660-665 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00138
BindingDB Entry DOI: 10.7270/Q2GT5QMW
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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n/an/an/a 30n/an/an/a7.425



Università di Napoli Federico II



Assay Description
Aliquots of cell membranes (30 ug) were incubated at 25 °C for 90 min in 500 uL of binding buffer (50 mM Tris-HCl, 2 mm MgCl2, 2 units/mL ADA, ...


Chem Biol Drug Des 88: 724-729 (2016)


Article DOI: 10.1111/cbdd.12801
BindingDB Entry DOI: 10.7270/Q25M64JG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50342519
PNG
(CHEMBL1771809 | triethylammonium 5-(2-(2-(4-(3-(5-...)
Show SMILES Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(=O)NCCNC(=O)COc3ccc(CCCn4ncc5c4nc(N)n4nc(nc54)-c4ccco4)cc3)c3ccc(=[NH2+])c(c3oc2c1S([O-])(=O)=O)S([O-])(=O)=O |(9.9,8.23,;8.57,7.44,;7.23,8.2,;5.91,7.42,;5.93,5.89,;4.6,5.12,;3.27,5.88,;3.26,7.43,;1.92,8.19,;.6,7.41,;.6,5.87,;1.93,5.1,;1.15,3.78,;1.91,2.44,;-.39,3.79,;-.74,8.17,;-.75,9.71,;-2.07,7.4,;-3.41,8.16,;-4.74,7.39,;-6.08,8.16,;-7.41,7.38,;-7.41,5.84,;-8.75,8.15,;-10.08,7.37,;-10.08,5.83,;-11.41,5.06,;-11.41,3.52,;-10.07,2.74,;-10.07,1.2,;-8.74,.43,;-8.74,-1.11,;-7.41,-1.88,;-7.24,-3.41,;-5.73,-3.73,;-4.97,-2.39,;-5.99,-1.25,;-5.52,.21,;-4.01,.52,;-3.53,1.98,;-2.99,-.62,;-1.45,-.63,;-.98,-2.09,;-2.23,-2.99,;-3.47,-2.08,;.49,-2.57,;.96,-4.04,;2.5,-4.05,;2.98,-2.58,;1.74,-1.67,;-8.74,3.52,;-8.74,5.07,;4.62,3.58,;3.29,2.81,;3.29,1.27,;4.63,.51,;4.64,-1.03,;5.95,1.28,;5.94,2.81,;7.28,3.58,;7.26,5.13,;8.58,5.91,;9.93,5.15,;9.94,3.61,;11.01,6.25,;11.41,4.76,;7.29,.52,;7.29,-1.02,;8.05,1.86,;8.77,.13,)|
Show InChI InChI=1S/C44H37N11O13S2/c45-30-13-11-26-34(27-12-14-31(46)38(70(63,64)65)36(27)68-35(26)37(30)69(60,61)62)25-10-7-23(19-28(25)43(58)59)42(57)49-16-15-48-33(56)21-67-24-8-5-22(6-9-24)3-1-17-54-40-29(20-50-54)41-51-39(32-4-2-18-66-32)53-55(41)44(47)52-40/h2,4-14,18-20,45H,1,3,15-17,21,46H2,(H2,47,52)(H,48,56)(H,49,57)(H,58,59)(H,60,61,62)(H,63,64,65)/p-2
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n/an/an/a 31n/an/an/an/an/a



Central Research Laboratories, Kissei Pharmaceutical Co., Ltd., 4365-1 Kashiwabara, Hotaka, Azumino, Nagano 399-8304, Japan.

Curated by ChEMBL


Assay Description
Binding affinity to C-terminal 10xHis and 1D4-tagged C-terminal-truncated human A2A adenosine receptor (1 to 316 residues) expressed in Pichia pastor...


ACS Med Chem Lett 8: 660-665 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00138
BindingDB Entry DOI: 10.7270/Q2GT5QMW
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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n/an/an/a 36n/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Kd in saturation experiments using [3H]CGS-21680 at WT receptor in COS-7 cells


J Med Chem 40: 2588-95 (1997)


Article DOI: 10.1021/jm970084v
BindingDB Entry DOI: 10.7270/Q27M08MC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/an/a 36n/an/an/a6.8n/a



NIDDK

Curated by ChEMBL


Assay Description
Saturation binding of wild type human Adenosine A2A receptor at pH 6.8


J Med Chem 40: 2588-95 (1997)


Article DOI: 10.1021/jm970084v
BindingDB Entry DOI: 10.7270/Q27M08MC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50342519
PNG
(CHEMBL1771809 | triethylammonium 5-(2-(2-(4-(3-(5-...)
Show SMILES Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(=O)NCCNC(=O)COc3ccc(CCCn4ncc5c4nc(N)n4nc(nc54)-c4ccco4)cc3)c3ccc(=[NH2+])c(c3oc2c1S([O-])(=O)=O)S([O-])(=O)=O |(9.9,8.23,;8.57,7.44,;7.23,8.2,;5.91,7.42,;5.93,5.89,;4.6,5.12,;3.27,5.88,;3.26,7.43,;1.92,8.19,;.6,7.41,;.6,5.87,;1.93,5.1,;1.15,3.78,;1.91,2.44,;-.39,3.79,;-.74,8.17,;-.75,9.71,;-2.07,7.4,;-3.41,8.16,;-4.74,7.39,;-6.08,8.16,;-7.41,7.38,;-7.41,5.84,;-8.75,8.15,;-10.08,7.37,;-10.08,5.83,;-11.41,5.06,;-11.41,3.52,;-10.07,2.74,;-10.07,1.2,;-8.74,.43,;-8.74,-1.11,;-7.41,-1.88,;-7.24,-3.41,;-5.73,-3.73,;-4.97,-2.39,;-5.99,-1.25,;-5.52,.21,;-4.01,.52,;-3.53,1.98,;-2.99,-.62,;-1.45,-.63,;-.98,-2.09,;-2.23,-2.99,;-3.47,-2.08,;.49,-2.57,;.96,-4.04,;2.5,-4.05,;2.98,-2.58,;1.74,-1.67,;-8.74,3.52,;-8.74,5.07,;4.62,3.58,;3.29,2.81,;3.29,1.27,;4.63,.51,;4.64,-1.03,;5.95,1.28,;5.94,2.81,;7.28,3.58,;7.26,5.13,;8.58,5.91,;9.93,5.15,;9.94,3.61,;11.01,6.25,;11.41,4.76,;7.29,.52,;7.29,-1.02,;8.05,1.86,;8.77,.13,)|
Show InChI InChI=1S/C44H37N11O13S2/c45-30-13-11-26-34(27-12-14-31(46)38(70(63,64)65)36(27)68-35(26)37(30)69(60,61)62)25-10-7-23(19-28(25)43(58)59)42(57)49-16-15-48-33(56)21-67-24-8-5-22(6-9-24)3-1-17-54-40-29(20-50-54)41-51-39(32-4-2-18-66-32)53-55(41)44(47)52-40/h2,4-14,18-20,45H,1,3,15-17,21,46H2,(H2,47,52)(H,48,56)(H,49,57)(H,58,59)(H,60,61,62)(H,63,64,65)/p-2
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n/an/an/a 42n/an/an/an/an/a



Central Research Laboratories, Kissei Pharmaceutical Co., Ltd., 4365-1 Kashiwabara, Hotaka, Azumino, Nagano 399-8304, Japan.

Curated by ChEMBL


Assay Description
Binding affinity to C-terminal 10xHis and 1D4-tagged C-terminal-truncated human A2A adenosine receptor (1 to 316 residues) expressed in Pichia pastor...


ACS Med Chem Lett 8: 660-665 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00138
BindingDB Entry DOI: 10.7270/Q2GT5QMW
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50583644
PNG
(CHEMBL5080679)
Show SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)C(=O)NCCNC(=O)CCNC(=O)CCCCCNC(=O)COc2ccc(\C=C\C3=[N+]4C(C=C3)=Cc3ccc(-c5cccs5)n3[B-]4(F)F)cc2)c2nc([nH]c2c1=O)C12CC3CC(CC(C3)C1)C2 |c:52,54,t:49,TLB:79:80:77.78.83:84,THB:81:80:77:83.82.84,81:82:77:85.79.80,79:78:84:85.80.81|
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n/an/an/a 50n/an/an/an/an/a


TBA

Assay Description
Binding affinity to NLuc human A2A adenosine receptor expressed in HEK293-A cells in presence of 1 uM ZM241385 by NanoBRET binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02067
BindingDB Entry DOI: 10.7270/Q2CV4NM3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50342519
PNG
(CHEMBL1771809 | triethylammonium 5-(2-(2-(4-(3-(5-...)
Show SMILES Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(=O)NCCNC(=O)COc3ccc(CCCn4ncc5c4nc(N)n4nc(nc54)-c4ccco4)cc3)c3ccc(=[NH2+])c(c3oc2c1S([O-])(=O)=O)S([O-])(=O)=O |(9.9,8.23,;8.57,7.44,;7.23,8.2,;5.91,7.42,;5.93,5.89,;4.6,5.12,;3.27,5.88,;3.26,7.43,;1.92,8.19,;.6,7.41,;.6,5.87,;1.93,5.1,;1.15,3.78,;1.91,2.44,;-.39,3.79,;-.74,8.17,;-.75,9.71,;-2.07,7.4,;-3.41,8.16,;-4.74,7.39,;-6.08,8.16,;-7.41,7.38,;-7.41,5.84,;-8.75,8.15,;-10.08,7.37,;-10.08,5.83,;-11.41,5.06,;-11.41,3.52,;-10.07,2.74,;-10.07,1.2,;-8.74,.43,;-8.74,-1.11,;-7.41,-1.88,;-7.24,-3.41,;-5.73,-3.73,;-4.97,-2.39,;-5.99,-1.25,;-5.52,.21,;-4.01,.52,;-3.53,1.98,;-2.99,-.62,;-1.45,-.63,;-.98,-2.09,;-2.23,-2.99,;-3.47,-2.08,;.49,-2.57,;.96,-4.04,;2.5,-4.05,;2.98,-2.58,;1.74,-1.67,;-8.74,3.52,;-8.74,5.07,;4.62,3.58,;3.29,2.81,;3.29,1.27,;4.63,.51,;4.64,-1.03,;5.95,1.28,;5.94,2.81,;7.28,3.58,;7.26,5.13,;8.58,5.91,;9.93,5.15,;9.94,3.61,;11.01,6.25,;11.41,4.76,;7.29,.52,;7.29,-1.02,;8.05,1.86,;8.77,.13,)|
Show InChI InChI=1S/C44H37N11O13S2/c45-30-13-11-26-34(27-12-14-31(46)38(70(63,64)65)36(27)68-35(26)37(30)69(60,61)62)25-10-7-23(19-28(25)43(58)59)42(57)49-16-15-48-33(56)21-67-24-8-5-22(6-9-24)3-1-17-54-40-29(20-50-54)41-51-39(32-4-2-18-66-32)53-55(41)44(47)52-40/h2,4-14,18-20,45H,1,3,15-17,21,46H2,(H2,47,52)(H,48,56)(H,49,57)(H,58,59)(H,60,61,62)(H,63,64,65)/p-2
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n/an/an/a 50n/an/an/an/an/a



Central Research Laboratories, Kissei Pharmaceutical Co., Ltd., 4365-1 Kashiwabara, Hotaka, Azumino, Nagano 399-8304, Japan.

Curated by ChEMBL


Assay Description
Binding affinity to C-terminal 10xHis and 1D4-tagged C-terminal-truncated human A2A adenosine receptor (1 to 316 residues) expressed in Pichia pastor...


ACS Med Chem Lett 8: 660-665 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00138
BindingDB Entry DOI: 10.7270/Q2GT5QMW
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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n/an/an/a 74n/an/an/a7.5n/a



NIDDK

Curated by ChEMBL


Assay Description
Saturation binding characteristics of wild type human Adenosine A2A receptor at pH 7.5


J Med Chem 40: 2588-95 (1997)


Article DOI: 10.1021/jm970084v
BindingDB Entry DOI: 10.7270/Q27M08MC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/an/a 99n/an/an/a8.4n/a



NIDDK

Curated by ChEMBL


Assay Description
Saturation binding of human Adenosine A2A receptor H250N at pH 8.4


J Med Chem 40: 2588-95 (1997)


Article DOI: 10.1021/jm970084v
BindingDB Entry DOI: 10.7270/Q27M08MC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM8246
PNG
(3-[(3-chloro-4-hydroxyphenyl)amino]-4-(3-chlorophe...)
Show SMILES Oc1ccc(NC2=C(C(=O)NC2=O)c2cccc(Cl)c2)cc1Cl |t:6|
Show InChI InChI=1S/C16H10Cl2N2O3/c17-9-3-1-2-8(6-9)13-14(16(23)20-15(13)22)19-10-4-5-12(21)11(18)7-10/h1-7,21H,(H2,19,20,22,23)
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n/an/an/a 110n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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n/an/an/a 286n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM8392
PNG
(CHEMBL408564 | N-[5-bromo-6-(furan-2-yl)-1H-pyrazo...)
Show SMILES Brc1cc2c(NC(=O)C3CC3)n[nH]c2nc1-c1ccco1
Show InChI InChI=1S/C14H11BrN4O2/c15-9-6-8-12(16-11(9)10-2-1-5-21-10)18-19-13(8)17-14(20)7-3-4-7/h1-2,5-7H,3-4H2,(H2,16,17,18,19,20)
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n/an/an/a 560n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
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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n/an/an/a 632n/an/an/a8.4n/a



NIDDK

Curated by ChEMBL


Assay Description
Saturation binding of wild type human Adenosine A2A receptor at pH 8.4


J Med Chem 40: 2588-95 (1997)


Article DOI: 10.1021/jm970084v
BindingDB Entry DOI: 10.7270/Q27M08MC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50583641
PNG
(CHEMBL5086197)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CCC(CC1)(CC2)C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCC[N+]1=C(\C=C\C=C\C=C2\N(C)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(C)c2cc(ccc12)S([O-])(=O)=O |c:52|
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n/an/an/a<1.00E+3n/an/an/an/an/a


TBA

Assay Description
Binding affinity to NLuc human A2A adenosine receptor expressed in HEK293-A cells in presence of 1 uM ZM241385 by NanoBRET binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02067
BindingDB Entry DOI: 10.7270/Q2CV4NM3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50207720
PNG
(CHEMBL3954022)
Show SMILES Nc1ccc2nnc(-c3ccccc3)n2n1
Show InChI InChI=1S/C11H9N5/c12-9-6-7-10-13-14-11(16(10)15-9)8-4-2-1-3-5-8/h1-7H,(H2,12,15)
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n/an/an/a 1.11E+3n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50595380
PNG
(BENZOGUANAMINE)
Show SMILES Nc1nc(N)nc(n1)-c1ccccc1
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n/an/an/a 1.50E+3n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM10847
PNG
(1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dion...)
Show SMILES Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
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n/an/an/a 3.63E+3n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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n/an/an/a 5.51E+3n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50275499
PNG
(2-(4-fluorophenyl)-3-(4-pyridinyl)pyrazolo-[1,5-a]...)
Show SMILES Fc1ccc(cc1)-c1nn2ccccc2c1-c1ccncc1
Show InChI InChI=1S/C18H12FN3/c19-15-6-4-14(5-7-15)18-17(13-8-10-20-11-9-13)16-3-1-2-12-22(16)21-18/h1-12H
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n/an/an/a 8.90E+3n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50595377
PNG
(CHEMBL336555 | Pteridine-2,4-Diamine)
Show SMILES Nc1nc(N)c2nccnc2n1
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n/an/an/a 9.60E+3n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50083551
PNG
(CHEMBL3423406)
Show SMILES [H][C@]12CC[C@@H](CN1CCc1c2[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O |r|
Show InChI InChI=1S/C39H52N8O4/c1-2-3-12-32(45-37(49)24-16-17-34-35-28(18-20-47(34)23-24)27-11-5-7-14-30(27)43-35)38(50)46-33(21-25-22-42-29-13-6-4-10-26(25)29)39(51)44-31(36(41)48)15-8-9-19-40/h4-7,10-11,13-14,22,24,31-34,42-43H,2-3,8-9,12,15-21,23,40H2,1H3,(H2,41,48)(H,44,51)(H,45,49)(H,46,50)/t24-,31-,32-,33-,34+/m0/s1
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n/an/an/a 1.00E+4n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from adenosine A2 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counti...


Eur J Med Chem 97: 173-80 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.052
BindingDB Entry DOI: 10.7270/Q2K64KST
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50083544
PNG
(CHEMBL3423409)
Show SMILES [H][C@]12CC[C@@H](CN1CCc1c2[nH]c2ccccc12)C(=O)NCCCCCC(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCCN)C(N)=O |r|
Show InChI InChI=1S/C43H61FN8O5/c1-2-3-12-35(42(56)51-36(26-28-16-19-30(44)20-17-28)43(57)50-34(40(46)54)14-8-9-23-45)48-38(53)15-5-4-10-24-47-41(55)29-18-21-37-39-32(22-25-52(37)27-29)31-11-6-7-13-33(31)49-39/h6-7,11,13,16-17,19-20,29,34-37,49H,2-5,8-10,12,14-15,18,21-27,45H2,1H3,(H2,46,54)(H,47,55)(H,48,53)(H,50,57)(H,51,56)/t29-,34-,35-,36-,37+/m0/s1
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n/an/an/a 1.10E+4n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from adenosine A2 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counti...


Eur J Med Chem 97: 173-80 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.052
BindingDB Entry DOI: 10.7270/Q2K64KST
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50595382
PNG
(CHEMBL5208068)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)Nc1cccc(Cl)c1
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n/an/an/a 1.35E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50083560
PNG
(CHEMBL3423400)
Show SMILES [H][C@@]12CC[C@@H](CN1CCc1c2[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@@H](N)C[C@H]1C(N)=O |r|
Show InChI InChI=1S/C36H46FN7O4/c1-2-3-7-28(41-34(46)22-11-14-30-32-26(15-16-43(30)19-22)25-6-4-5-8-27(25)40-32)35(47)42-29(17-21-9-12-23(37)13-10-21)36(48)44-20-24(38)18-31(44)33(39)45/h4-6,8-10,12-13,22,24,28-31,40H,2-3,7,11,14-20,38H2,1H3,(H2,39,45)(H,41,46)(H,42,47)/t22-,24-,28-,29-,30-,31-/m0/s1
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n/an/an/a 1.40E+4n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from adenosine A2 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counti...


Eur J Med Chem 97: 173-80 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.052
BindingDB Entry DOI: 10.7270/Q2K64KST
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50083559
PNG
(CHEMBL3423401)
Show SMILES [H][C@@]12CC[C@@H](CN1CCc1c2[nH]c2ccccc12)C(=O)NCCCCCC(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O |r|
Show InChI InChI=1S/C43H62N8O6/c1-2-3-12-35(42(56)50-36(26-28-16-19-30(52)20-17-28)43(57)49-34(40(45)54)14-8-9-23-44)47-38(53)15-5-4-10-24-46-41(55)29-18-21-37-39-32(22-25-51(37)27-29)31-11-6-7-13-33(31)48-39/h6-7,11,13,16-17,19-20,29,34-37,48,52H,2-5,8-10,12,14-15,18,21-27,44H2,1H3,(H2,45,54)(H,46,55)(H,47,53)(H,49,57)(H,50,56)/t29-,34-,35-,36-,37-/m0/s1
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n/an/an/a 1.60E+4n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from adenosine A2 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counti...


Eur J Med Chem 97: 173-80 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.052
BindingDB Entry DOI: 10.7270/Q2K64KST
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50083554
PNG
(CHEMBL3423405)
Show SMILES [H][C@]12CC[C@@H](CN1CCc1c2[nH]c2ccccc12)C(=O)NCCCCCC(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H](N)C[C@H]1C(N)=O |r|
Show InChI InChI=1S/C44H59N9O5/c1-2-3-13-35(43(57)51-36(22-28-24-48-33-14-8-6-11-30(28)33)44(58)53-26-29(45)23-38(53)41(46)55)49-39(54)16-5-4-10-20-47-42(56)27-17-18-37-40-32(19-21-52(37)25-27)31-12-7-9-15-34(31)50-40/h6-9,11-12,14-15,24,27,29,35-38,48,50H,2-5,10,13,16-23,25-26,45H2,1H3,(H2,46,55)(H,47,56)(H,49,54)(H,51,57)/t27-,29-,35-,36-,37+,38-/m0/s1
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n/an/an/a 1.80E+4n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from adenosine A2 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counti...


Eur J Med Chem 97: 173-80 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.052
BindingDB Entry DOI: 10.7270/Q2K64KST
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50595381
PNG
(CHEMBL5184937)
Show SMILES Nc1nsc(n1)-c1ccc(Cl)cc1
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n/an/an/a 2.18E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
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