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PubMed code 25780876

Compile Data Set for Download or QSAR

Found 205 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
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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0.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50079354
PNG
(CHEMBL3416810)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCCCc2ccccc2)cc1
Show InChI InChI=1S/C31H38N8O5/c1-2-33-29(42)26-24(40)25(41)30(44-26)39-19-34-23-27(32)35-31(36-28(23)39)38-16-14-37(15-17-38)21-10-12-22(13-11-21)43-18-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13,19,24-26,30,40-41H,2,6,9,14-18H2,1H3,(H,33,42)(H2,32,35,36)/t24-,25+,26-,30+/m0/s1
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3.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
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
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



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (human))
BDBM50079352
PNG
(CHEMBL3416808)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C30H33F3N8O5/c1-2-35-27(44)24-22(42)23(43)28(46-24)41-16-36-21-25(34)37-29(38-26(21)41)40-13-11-39(12-14-40)19-7-9-20(10-8-19)45-15-17-3-5-18(6-4-17)30(31,32)33/h3-10,16,22-24,28,42-43H,2,11-15H2,1H3,(H,35,44)(H2,34,37,38)/t22-,23+,24-,28+/m0/s1
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4.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079321
PNG
(CHEMBL3416799)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(Cl)cc3F)nc12
Show InChI InChI=1S/C24H31ClFN9O4/c1-2-28-22(38)19-17(36)18(37)23(39-19)35-12-30-16-20(27)31-24(32-21(16)35)29-5-6-33-7-9-34(10-8-33)15-4-3-13(25)11-14(15)26/h3-4,11-12,17-19,23,36-37H,2,5-10H2,1H3,(H,28,38)(H3,27,29,31,32)/t17-,18+,19-,23+/m0/s1
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4.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079322
PNG
(CHEMBL3416798)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3cccc(F)c3F)nc12
Show InChI InChI=1S/C24H31F2N9O4/c1-2-28-22(38)19-17(36)18(37)23(39-19)35-12-30-16-20(27)31-24(32-21(16)35)29-6-7-33-8-10-34(11-9-33)14-5-3-4-13(25)15(14)26/h3-5,12,17-19,23,36-37H,2,6-11H2,1H3,(H,28,38)(H3,27,29,31,32)/t17-,18+,19-,23+/m0/s1
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5.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079329
PNG
(CHEMBL3416792)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccccc3F)nc12
Show InChI InChI=1S/C24H32FN9O4/c1-2-27-22(37)19-17(35)18(36)23(38-19)34-13-29-16-20(26)30-24(31-21(16)34)28-7-8-32-9-11-33(12-10-32)15-6-4-3-5-14(15)25/h3-6,13,17-19,23,35-36H,2,7-12H2,1H3,(H,27,37)(H3,26,28,30,31)/t17-,18+,19-,23+/m0/s1
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7.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50079350
PNG
(CHEMBL3416806)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C29H33ClN8O5/c1-2-32-27(41)24-22(39)23(40)28(43-24)38-16-33-21-25(31)34-29(35-26(21)38)37-13-11-36(12-14-37)19-7-9-20(10-8-19)42-15-17-3-5-18(30)6-4-17/h3-10,16,22-24,28,39-40H,2,11-15H2,1H3,(H,32,41)(H2,31,34,35)/t22-,23+,24-,28+/m0/s1
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8.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
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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8.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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8.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
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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12n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079354
PNG
(CHEMBL3416810)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCCCc2ccccc2)cc1
Show InChI InChI=1S/C31H38N8O5/c1-2-33-29(42)26-24(40)25(41)30(44-26)39-19-34-23-27(32)35-31(36-28(23)39)38-16-14-37(15-17-38)21-10-12-22(13-11-21)43-18-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13,19,24-26,30,40-41H,2,6,9,14-18H2,1H3,(H,33,42)(H2,32,35,36)/t24-,25+,26-,30+/m0/s1
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16n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079328
PNG
(CHEMBL3416793)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccccc3Cl)nc12
Show InChI InChI=1S/C24H32ClN9O4/c1-2-27-22(37)19-17(35)18(36)23(38-19)34-13-29-16-20(26)30-24(31-21(16)34)28-7-8-32-9-11-33(12-10-32)15-6-4-3-5-14(15)25/h3-6,13,17-19,23,35-36H,2,7-12H2,1H3,(H,27,37)(H3,26,28,30,31)/t17-,18+,19-,23+/m0/s1
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18n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079333
PNG
(CHEMBL3416790)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3cccc(Cl)c3)nc12
Show InChI InChI=1S/C24H32ClN9O4/c1-2-27-22(37)19-17(35)18(36)23(38-19)34-13-29-16-20(26)30-24(31-21(16)34)28-6-7-32-8-10-33(11-9-32)15-5-3-4-14(25)12-15/h3-5,12-13,17-19,23,35-36H,2,6-11H2,1H3,(H,27,37)(H3,26,28,30,31)/t17-,18+,19-,23+/m0/s1
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23n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079320
PNG
(CHEMBL3416800)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(CC(O)=O)cc3Br)nc12
Show InChI InChI=1S/C26H34BrN9O6/c1-2-29-24(41)21-19(39)20(40)25(42-21)36-13-31-18-22(28)32-26(33-23(18)36)30-5-6-34-7-9-35(10-8-34)16-4-3-14(11-15(16)27)12-17(37)38/h3-4,11,13,19-21,25,39-40H,2,5-10,12H2,1H3,(H,29,41)(H,37,38)(H3,28,30,32,33)/t19-,20+,21-,25+/m0/s1
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24n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079352
PNG
(CHEMBL3416808)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C30H33F3N8O5/c1-2-35-27(44)24-22(42)23(43)28(46-24)41-16-36-21-25(34)37-29(38-26(21)41)40-13-11-39(12-14-40)19-7-9-20(10-8-19)45-15-17-3-5-18(6-4-17)30(31,32)33/h3-10,16,22-24,28,42-43H,2,11-15H2,1H3,(H,35,44)(H2,34,37,38)/t22-,23+,24-,28+/m0/s1
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24n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079339
PNG
(CHEMBL3416784)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(cc3)[N+]([O-])=O)nc12
Show InChI InChI=1S/C24H32N10O6/c1-2-26-22(37)19-17(35)18(36)23(40-19)33-13-28-16-20(25)29-24(30-21(16)33)27-7-8-31-9-11-32(12-10-31)14-3-5-15(6-4-14)34(38)39/h3-6,13,17-19,23,35-36H,2,7-12H2,1H3,(H,26,37)(H3,25,27,29,30)/t17-,18+,19-,23+/m0/s1
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24n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079273
PNG
(CHEMBL3416780)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(Cl)cc3)nc12
Show InChI InChI=1S/C24H32ClN9O4/c1-2-27-22(37)19-17(35)18(36)23(38-19)34-13-29-16-20(26)30-24(31-21(16)34)28-7-8-32-9-11-33(12-10-32)15-5-3-14(25)4-6-15/h3-6,13,17-19,23,35-36H,2,7-12H2,1H3,(H,27,37)(H3,26,28,30,31)/t17-,18+,19-,23+/m0/s1
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25n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079324
PNG
(CHEMBL3414573)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(Cl)c(Cl)c3)nc12
Show InChI InChI=1S/C24H31Cl2N9O4/c1-2-28-22(38)19-17(36)18(37)23(39-19)35-12-30-16-20(27)31-24(32-21(16)35)29-5-6-33-7-9-34(10-8-33)13-3-4-14(25)15(26)11-13/h3-4,11-12,17-19,23,36-37H,2,5-10H2,1H3,(H,28,38)(H3,27,29,31,32)/t17-,18+,19-,23+/m0/s1
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26n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079272
PNG
(CHEMBL3416781)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(Br)cc3)nc12
Show InChI InChI=1S/C24H32BrN9O4/c1-2-27-22(37)19-17(35)18(36)23(38-19)34-13-29-16-20(26)30-24(31-21(16)34)28-7-8-32-9-11-33(12-10-32)15-5-3-14(25)4-6-15/h3-6,13,17-19,23,35-36H,2,7-12H2,1H3,(H,27,37)(H3,26,28,30,31)/t17-,18+,19-,23+/m0/s1
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29n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079335
PNG
(CHEMBL3416788)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(cc3)C(O)=O)nc12
Show InChI InChI=1S/C25H33N9O6/c1-2-27-22(37)19-17(35)18(36)23(40-19)34-13-29-16-20(26)30-25(31-21(16)34)28-7-8-32-9-11-33(12-10-32)15-5-3-14(4-6-15)24(38)39/h3-6,13,17-19,23,35-36H,2,7-12H2,1H3,(H,27,37)(H,38,39)(H3,26,28,30,31)/t17-,18+,19-,23+/m0/s1
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30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079350
PNG
(CHEMBL3416806)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C29H33ClN8O5/c1-2-32-27(41)24-22(39)23(40)28(43-24)38-16-33-21-25(31)34-29(35-26(21)38)37-13-11-36(12-14-37)19-7-9-20(10-8-19)42-15-17-3-5-18(30)6-4-17/h3-10,16,22-24,28,39-40H,2,11-15H2,1H3,(H,32,41)(H2,31,34,35)/t22-,23+,24-,28+/m0/s1
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33n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079323
PNG
(CHEMBL3416797)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3cc(Cl)cc(Cl)c3)nc12
Show InChI InChI=1S/C24H31Cl2N9O4/c1-2-28-22(38)19-17(36)18(37)23(39-19)35-12-30-16-20(27)31-24(32-21(16)35)29-3-4-33-5-7-34(8-6-33)15-10-13(25)9-14(26)11-15/h9-12,17-19,23,36-37H,2-8H2,1H3,(H,28,38)(H3,27,29,31,32)/t17-,18+,19-,23+/m0/s1
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33n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079325
PNG
(CHEMBL3416796)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(F)c(Cl)c3)nc12
Show InChI InChI=1S/C24H31ClFN9O4/c1-2-28-22(38)19-17(36)18(37)23(39-19)35-12-30-16-20(27)31-24(32-21(16)35)29-5-6-33-7-9-34(10-8-33)13-3-4-15(26)14(25)11-13/h3-4,11-12,17-19,23,36-37H,2,5-10H2,1H3,(H,28,38)(H3,27,29,31,32)/t17-,18+,19-,23+/m0/s1
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34n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079340
PNG
(CHEMBL3416783)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(cc3)C(F)(F)F)nc12
Show InChI InChI=1S/C25H32F3N9O4/c1-2-30-22(40)19-17(38)18(39)23(41-19)37-13-32-16-20(29)33-24(34-21(16)37)31-7-8-35-9-11-36(12-10-35)15-5-3-14(4-6-15)25(26,27)28/h3-6,13,17-19,23,38-39H,2,7-12H2,1H3,(H,30,40)(H3,29,31,33,34)/t17-,18+,19-,23+/m0/s1
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36n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50079350
PNG
(CHEMBL3416806)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C29H33ClN8O5/c1-2-32-27(41)24-22(39)23(40)28(43-24)38-16-33-21-25(31)34-29(35-26(21)38)37-13-11-36(12-14-37)19-7-9-20(10-8-19)42-15-17-3-5-18(30)6-4-17/h3-10,16,22-24,28,39-40H,2,11-15H2,1H3,(H,32,41)(H2,31,34,35)/t22-,23+,24-,28+/m0/s1
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36n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50079349
PNG
(CHEMBL3416805)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C29H34N8O5/c1-2-31-27(40)24-22(38)23(39)28(42-24)37-17-32-21-25(30)33-29(34-26(21)37)36-14-12-35(13-15-36)19-8-10-20(11-9-19)41-16-18-6-4-3-5-7-18/h3-11,17,22-24,28,38-39H,2,12-16H2,1H3,(H,31,40)(H2,30,33,34)/t22-,23+,24-,28+/m0/s1
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37n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50079352
PNG
(CHEMBL3416808)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C30H33F3N8O5/c1-2-35-27(44)24-22(42)23(43)28(46-24)41-16-36-21-25(34)37-29(38-26(21)41)40-13-11-39(12-14-40)19-7-9-20(10-8-19)45-15-17-3-5-18(6-4-17)30(31,32)33/h3-10,16,22-24,28,42-43H,2,11-15H2,1H3,(H,35,44)(H2,34,37,38)/t22-,23+,24-,28+/m0/s1
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39n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50079351
PNG
(CHEMBL3416807)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCc2ccc(F)cc2)cc1
Show InChI InChI=1S/C29H33FN8O5/c1-2-32-27(41)24-22(39)23(40)28(43-24)38-16-33-21-25(31)34-29(35-26(21)38)37-13-11-36(12-14-37)19-7-9-20(10-8-19)42-15-17-3-5-18(30)6-4-17/h3-10,16,22-24,28,39-40H,2,11-15H2,1H3,(H,32,41)(H2,31,34,35)/t22-,23+,24-,28+/m0/s1
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43n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079337
PNG
(CHEMBL3416786)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(OC)cc3)nc12
Show InChI InChI=1S/C25H35N9O5/c1-3-27-23(37)20-18(35)19(36)24(39-20)34-14-29-17-21(26)30-25(31-22(17)34)28-8-9-32-10-12-33(13-11-32)15-4-6-16(38-2)7-5-15/h4-7,14,18-20,24,35-36H,3,8-13H2,1-2H3,(H,27,37)(H3,26,28,30,31)/t18-,19+,20-,24+/m0/s1
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43n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50079351
PNG
(CHEMBL3416807)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCc2ccc(F)cc2)cc1
Show InChI InChI=1S/C29H33FN8O5/c1-2-32-27(41)24-22(39)23(40)28(43-24)38-16-33-21-25(31)34-29(35-26(21)38)37-13-11-36(12-14-37)19-7-9-20(10-8-19)42-15-17-3-5-18(30)6-4-17/h3-10,16,22-24,28,39-40H,2,11-15H2,1H3,(H,32,41)(H2,31,34,35)/t22-,23+,24-,28+/m0/s1
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45n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079355
PNG
(CHEMBL3416811)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCC(=O)OCC)cc1
Show InChI InChI=1S/C26H34N8O7/c1-3-28-24(38)21-19(36)20(37)25(41-21)34-14-29-18-22(27)30-26(31-23(18)34)33-11-9-32(10-12-33)15-5-7-16(8-6-15)40-13-17(35)39-4-2/h5-8,14,19-21,25,36-37H,3-4,9-13H2,1-2H3,(H,28,38)(H2,27,30,31)/t19-,20+,21-,25+/m0/s1
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52n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079344
PNG
(CHEMBL3416775)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccccc3)nc12
Show InChI InChI=1S/C24H33N9O4/c1-2-26-22(36)19-17(34)18(35)23(37-19)33-14-28-16-20(25)29-24(30-21(16)33)27-8-9-31-10-12-32(13-11-31)15-6-4-3-5-7-15/h3-7,14,17-19,23,34-35H,2,8-13H2,1H3,(H,26,36)(H3,25,27,29,30)/t17-,18+,19-,23+/m0/s1
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55n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079336
PNG
(CHEMBL3416787)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(OCCOC)cc3)nc12
Show InChI InChI=1S/C27H39N9O6/c1-3-29-25(39)22-20(37)21(38)26(42-22)36-16-31-19-23(28)32-27(33-24(19)36)30-8-9-34-10-12-35(13-11-34)17-4-6-18(7-5-17)41-15-14-40-2/h4-7,16,20-22,26,37-38H,3,8-15H2,1-2H3,(H,29,39)(H3,28,30,32,33)/t20-,21+,22-,26+/m0/s1
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56n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50079354
PNG
(CHEMBL3416810)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCCCc2ccccc2)cc1
Show InChI InChI=1S/C31H38N8O5/c1-2-33-29(42)26-24(40)25(41)30(44-26)39-19-34-23-27(32)35-31(36-28(23)39)38-16-14-37(15-17-38)21-10-12-22(13-11-21)43-18-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13,19,24-26,30,40-41H,2,6,9,14-18H2,1H3,(H,33,42)(H2,32,35,36)/t24-,25+,26-,30+/m0/s1
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62n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50079347
PNG
(CHEMBL3416803)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OC)cc1
Show InChI InChI=1S/C23H30N8O5/c1-3-25-21(34)18-16(32)17(33)22(36-18)31-12-26-15-19(24)27-23(28-20(15)31)30-10-8-29(9-11-30)13-4-6-14(35-2)7-5-13/h4-7,12,16-18,22,32-33H,3,8-11H2,1-2H3,(H,25,34)(H2,24,27,28)/t16-,17+,18-,22+/m0/s1
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70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079332
PNG
(CHEMBL3416791)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3cccc(c3)C(O)=O)nc12
Show InChI InChI=1S/C25H33N9O6/c1-2-27-22(37)19-17(35)18(36)23(40-19)34-13-29-16-20(26)30-25(31-21(16)34)28-6-7-32-8-10-33(11-9-32)15-5-3-4-14(12-15)24(38)39/h3-5,12-13,17-19,23,35-36H,2,6-11H2,1H3,(H,27,37)(H,38,39)(H3,26,28,30,31)/t17-,18+,19-,23+/m0/s1
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72n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50079355
PNG
(CHEMBL3416811)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCC(=O)OCC)cc1
Show InChI InChI=1S/C26H34N8O7/c1-3-28-24(38)21-19(36)20(37)25(41-21)34-14-29-18-22(27)30-26(31-23(18)34)33-11-9-32(10-12-33)15-5-7-16(8-6-15)40-13-17(35)39-4-2/h5-8,14,19-21,25,36-37H,3-4,9-13H2,1-2H3,(H,28,38)(H2,27,30,31)/t19-,20+,21-,25+/m0/s1
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75n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079334
PNG
(CHEMBL3416789)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(CC(O)=O)cc3)nc12
Show InChI InChI=1S/C26H35N9O6/c1-2-28-24(40)21-19(38)20(39)25(41-21)35-14-30-18-22(27)31-26(32-23(18)35)29-7-8-33-9-11-34(12-10-33)16-5-3-15(4-6-16)13-17(36)37/h3-6,14,19-21,25,38-39H,2,7-13H2,1H3,(H,28,40)(H,36,37)(H3,27,29,31,32)/t19-,20+,21-,25+/m0/s1
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84n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079338
PNG
(CHEMBL3416785)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(C)cc3)nc12
Show InChI InChI=1S/C25H35N9O4/c1-3-27-23(37)20-18(35)19(36)24(38-20)34-14-29-17-21(26)30-25(31-22(17)34)28-8-9-32-10-12-33(13-11-32)16-6-4-15(2)5-7-16/h4-7,14,18-20,24,35-36H,3,8-13H2,1-2H3,(H,27,37)(H3,26,28,30,31)/t18-,19+,20-,24+/m0/s1
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88n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079271
PNG
(CHEMBL3416782)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(I)cc3)nc12
Show InChI InChI=1S/C24H32IN9O4/c1-2-27-22(37)19-17(35)18(36)23(38-19)34-13-29-16-20(26)30-24(31-21(16)34)28-7-8-32-9-11-33(12-10-32)15-5-3-14(25)4-6-15/h3-6,13,17-19,23,35-36H,2,7-12H2,1H3,(H,27,37)(H3,26,28,30,31)/t17-,18+,19-,23+/m0/s1
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92n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079327
PNG
(CHEMBL3416794)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccccc3C(F)(F)F)nc12
Show InChI InChI=1S/C25H32F3N9O4/c1-2-30-22(40)19-17(38)18(39)23(41-19)37-13-32-16-20(29)33-24(34-21(16)37)31-7-8-35-9-11-36(12-10-35)15-6-4-3-5-14(15)25(26,27)28/h3-6,13,17-19,23,38-39H,2,7-12H2,1H3,(H,30,40)(H3,29,31,33,34)/t17-,18+,19-,23+/m0/s1
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95n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079293
PNG
(CHEMBL3416779)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(F)cc3)nc12
Show InChI InChI=1S/C24H32FN9O4/c1-2-27-22(37)19-17(35)18(36)23(38-19)34-13-29-16-20(26)30-24(31-21(16)34)28-7-8-32-9-11-33(12-10-32)15-5-3-14(25)4-6-15/h3-6,13,17-19,23,35-36H,2,7-12H2,1H3,(H,27,37)(H3,26,28,30,31)/t17-,18+,19-,23+/m0/s1
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98n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50079348
PNG
(CHEMBL3416804)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCCOC)cc1
Show InChI InChI=1S/C25H34N8O6/c1-3-27-23(36)20-18(34)19(35)24(39-20)33-14-28-17-21(26)29-25(30-22(17)33)32-10-8-31(9-11-32)15-4-6-16(7-5-15)38-13-12-37-2/h4-7,14,18-20,24,34-35H,3,8-13H2,1-2H3,(H,27,36)(H2,26,29,30)/t18-,19+,20-,24+/m0/s1
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147n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079351
PNG
(CHEMBL3416807)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCc2ccc(F)cc2)cc1
Show InChI InChI=1S/C29H33FN8O5/c1-2-32-27(41)24-22(39)23(40)28(43-24)38-16-33-21-25(31)34-29(35-26(21)38)37-13-11-36(12-14-37)19-7-9-20(10-8-19)42-15-17-3-5-18(30)6-4-17/h3-10,16,22-24,28,39-40H,2,11-15H2,1H3,(H,32,41)(H2,31,34,35)/t22-,23+,24-,28+/m0/s1
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235n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50079343
PNG
(CHEMBL3416776)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCCN3CCN(CC3)c3ccccc3)nc12
Show InChI InChI=1S/C25H35N9O4/c1-2-27-23(37)20-18(35)19(36)24(38-20)34-15-29-17-21(26)30-25(31-22(17)34)28-9-6-10-32-11-13-33(14-12-32)16-7-4-3-5-8-16/h3-5,7-8,15,18-20,24,35-36H,2,6,9-14H2,1H3,(H,27,37)(H3,26,28,30,31)/t18-,19+,20-,24+/m0/s1
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237n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting metho...


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50079349
PNG
(CHEMBL3416805)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C29H34N8O5/c1-2-31-27(40)24-22(38)23(39)28(42-24)37-17-32-21-25(30)33-29(34-26(21)37)36-14-12-35(13-15-36)19-8-10-20(11-9-19)41-16-18-6-4-3-5-7-18/h3-11,17,22-24,28,38-39H,2,12-16H2,1H3,(H,31,40)(H2,30,33,34)/t22-,23+,24-,28+/m0/s1
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243n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50079353
PNG
(CHEMBL3416809)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCc2ccncc2)cc1
Show InChI InChI=1S/C28H33N9O5/c1-2-31-26(40)23-21(38)22(39)27(42-23)37-16-32-20-24(29)33-28(34-25(20)37)36-13-11-35(12-14-36)18-3-5-19(6-4-18)41-15-17-7-9-30-10-8-17/h3-10,16,21-23,27,38-39H,2,11-15H2,1H3,(H,31,40)(H2,29,33,34)/t21-,22+,23-,27+/m0/s1
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248n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
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
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



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 58: 3253-67 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00215
BindingDB Entry DOI: 10.7270/Q2X068RF
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%