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Compile Data Set for Download or QSAR

Found 480 hits of ec50 for UniProtKB: P29275   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50368543
PNG
(CHEMBL605668)
Show SMILES Cc1ccc(CCOc2nc(N)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)cc1 |r|
Show InChI InChI=1S/C19H23N5O5/c1-10-2-4-11(5-3-10)6-7-28-19-22-16(20)13-17(23-19)24(9-21-13)18-15(27)14(26)12(8-25)29-18/h2-5,9,12,14-15,18,25-27H,6-8H2,1H3,(H2,20,22,23)/t12-,14-,15-,18?/m0/s1
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n/an/an/an/a 0.191n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 34: 1340-4 (1991)


BindingDB Entry DOI: 10.7270/Q24T6KJM
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50230152
PNG
(BINODENOSON | Binodenoson | Corvue | MRE0470 | WRC...)
Show SMILES Nc1nc(N\N=C\C2CCCCC2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
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n/an/an/an/a 0.257n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 35: 4557-61 (1993)


BindingDB Entry DOI: 10.7270/Q21Z43BT
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50421975
PNG
(CHEMBL611607)
Show SMILES Nc1nc(N=NCC2CCC=CC2)nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O |r,w:5.5,c:10|
Show InChI InChI=1S/C17H23N7O4/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/h1-2,8-10,12-13,16,25-27H,3-7H2,(H2,18,21,22)/t9?,10-,12-,13-,16?/m1/s1
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n/an/an/an/a 0.324n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 35: 4557-61 (1993)


BindingDB Entry DOI: 10.7270/Q21Z43BT
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50421890
PNG
(CHEMBL2311197)
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-/m0/s1
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n/an/an/an/a 0.389n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 34: 1340-4 (1991)


BindingDB Entry DOI: 10.7270/Q24T6KJM
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50421980
PNG
(CHEMBL2113592)
Show SMILES CC(C)CCN=Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r,w:5.4|
Show InChI InChI=1S/C15H23N7O4/c1-7(2)3-4-18-21-15-19-12(16)9-13(20-15)22(6-17-9)14-11(25)10(24)8(5-23)26-14/h6-8,10-11,14,23-25H,3-5H2,1-2H3,(H2,16,19,20)/t8-,10-,11-,14-/m1/s1
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n/an/an/an/a 0.468n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 35: 4557-61 (1993)


BindingDB Entry DOI: 10.7270/Q21Z43BT
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50406504
PNG
(CHEMBL605878)
Show SMILES Nc1nc(OCCc2ccc3ccccc3c2)nc2n(cnc12)C1O[C@@H](CO)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C22H23N5O5/c23-19-16-20(27(11-24-16)21-18(30)17(29)15(10-28)32-21)26-22(25-19)31-8-7-12-5-6-13-3-1-2-4-14(13)9-12/h1-6,9,11,15,17-18,21,28-30H,7-8,10H2,(H2,23,25,26)/t15-,17-,18-,21?/m0/s1
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n/an/an/an/a 0.501n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 34: 1340-4 (1991)


BindingDB Entry DOI: 10.7270/Q24T6KJM
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50421982
PNG
(CHEMBL608663)
Show SMILES Nc1nc(N=NCCC2CCCCC2)nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O |r,w:5.5|
Show InChI InChI=1S/C18H27N7O4/c19-15-12-16(25(9-20-12)17-14(28)13(27)11(8-26)29-17)23-18(22-15)24-21-7-6-10-4-2-1-3-5-10/h9-11,13-14,17,26-28H,1-8H2,(H2,19,22,23)/t11-,13-,14-,17?/m1/s1
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n/an/an/an/a 0.692n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 35: 4557-61 (1993)


BindingDB Entry DOI: 10.7270/Q21Z43BT
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50406519
PNG
(CHEMBL606080)
Show SMILES Nc1nc(OCCc2ccc(F)cc2)nc2n(cnc12)C1O[C@@H](CO)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C18H20FN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)/t11-,13-,14-,17?/m0/s1
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n/an/an/an/a 0.871n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 34: 1340-4 (1991)


BindingDB Entry DOI: 10.7270/Q24T6KJM
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50421985
PNG
(CHEMBL611916)
Show SMILES CCCCCN=Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r,w:5.4|
Show InChI InChI=1S/C15H23N7O4/c1-2-3-4-5-18-21-15-19-12(16)9-13(20-15)22(7-17-9)14-11(25)10(24)8(6-23)26-14/h7-8,10-11,14,23-25H,2-6H2,1H3,(H2,16,19,20)/t8-,10-,11-,14?/m1/s1
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n/an/an/an/a 1n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 35: 4557-61 (1993)


BindingDB Entry DOI: 10.7270/Q21Z43BT
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50406499
PNG
(CHEMBL605463)
Show SMILES COc1ccc(CCOc2nc(N)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)cc1 |r|
Show InChI InChI=1S/C19H23N5O6/c1-28-11-4-2-10(3-5-11)6-7-29-19-22-16(20)13-17(23-19)24(9-21-13)18-15(27)14(26)12(8-25)30-18/h2-5,9,12,14-15,18,25-27H,6-8H2,1H3,(H2,20,22,23)/t12-,14-,15-,18?/m0/s1
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n/an/an/an/a 1.40n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 34: 1340-4 (1991)


BindingDB Entry DOI: 10.7270/Q24T6KJM
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50406511
PNG
(CHEMBL604836)
Show SMILES Cc1cccc(CCOc2nc(N)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)c1 |r|
Show InChI InChI=1S/C19H23N5O5/c1-10-3-2-4-11(7-10)5-6-28-19-22-16(20)13-17(23-19)24(9-21-13)18-15(27)14(26)12(8-25)29-18/h2-4,7,9,12,14-15,18,25-27H,5-6,8H2,1H3,(H2,20,22,23)/t12-,14-,15-,18?/m0/s1
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n/an/an/an/a 1.60n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 34: 1340-4 (1991)


BindingDB Entry DOI: 10.7270/Q24T6KJM
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50421983
PNG
(CHEMBL608966)
Show SMILES Nc1nc(N=NCCCC2CCCCC2)nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O |r,w:5.5|
Show InChI InChI=1S/C19H29N7O4/c20-16-13-17(26(10-21-13)18-15(29)14(28)12(9-27)30-18)24-19(23-16)25-22-8-4-7-11-5-2-1-3-6-11/h10-12,14-15,18,27-29H,1-9H2,(H2,20,23,24)/t12-,14-,15-,18?/m1/s1
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n/an/an/an/a 1.80n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 35: 4557-61 (1993)


BindingDB Entry DOI: 10.7270/Q21Z43BT
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50009509
PNG
((CGS 22,492) 2-[6-Amino-2-(2-cyclohexyl-ethylamino...)
Show SMILES Nc1nc(NCCC2CCCCC2)nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C18H28N6O4/c19-15-12-16(23-18(22-15)20-7-6-10-4-2-1-3-5-10)24(9-21-12)17-14(27)13(26)11(8-25)28-17/h9-11,13-14,17,25-27H,1-8H2,(H3,19,20,22,23)/t11-,13-,14-,17?/m1/s1
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n/an/an/an/a 1.90n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 35: 4557-61 (1993)


BindingDB Entry DOI: 10.7270/Q21Z43BT
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50406503
PNG
(CHEMBL606081)
Show SMILES Nc1nc(OCCc2cccc(F)c2)nc2n(cnc12)C1O[C@@H](CO)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C18H20FN5O5/c19-10-3-1-2-9(6-10)4-5-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-3,6,8,11,13-14,17,25-27H,4-5,7H2,(H2,20,22,23)/t11-,13-,14-,17?/m0/s1
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n/an/an/an/a 1.90n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 34: 1340-4 (1991)


BindingDB Entry DOI: 10.7270/Q24T6KJM
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50421972
PNG
(CHEMBL611921)
Show SMILES CCCC(C)N=Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r,w:5.4|
Show InChI InChI=1S/C15H23N7O4/c1-3-4-7(2)20-21-15-18-12(16)9-13(19-15)22(6-17-9)14-11(25)10(24)8(5-23)26-14/h6-8,10-11,14,23-25H,3-5H2,1-2H3,(H2,16,18,19)/t7?,8-,10-,11-,14?/m1/s1
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n/an/an/an/a 2n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 35: 4557-61 (1993)


BindingDB Entry DOI: 10.7270/Q21Z43BT
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50009535
PNG
((CGS 22,989) 2-[6-Amino-2-(2-cyclohex-1-enyl-ethyl...)
Show SMILES Nc1nc(NCCC2=CCCCC2)nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O |t:7|
Show InChI InChI=1S/C18H26N6O4/c19-15-12-16(23-18(22-15)20-7-6-10-4-2-1-3-5-10)24(9-21-12)17-14(27)13(26)11(8-25)28-17/h4,9,11,13-14,17,25-27H,1-3,5-8H2,(H3,19,20,22,23)/t11-,13-,14-,17?/m1/s1
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n/an/an/an/a 2.20n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 35: 4557-61 (1993)


BindingDB Entry DOI: 10.7270/Q21Z43BT
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50385957
PNG
(CHEMBL2042297)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(F)nc12 |r|
Show InChI InChI=1S/C12H15FN6O4/c1-2-15-10(22)7-5(20)6(21)11(23-7)19-3-16-4-8(14)17-12(13)18-9(4)19/h3,5-7,11,20-21H,2H2,1H3,(H,15,22)(H2,14,17,18)/t5-,6+,7-,11+/m0/s1
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n/an/an/an/a 2.30n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins


J Med Chem 55: 3521-34 (2012)


Article DOI: 10.1021/jm300206u
BindingDB Entry DOI: 10.7270/Q2FT8N35
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50406518
PNG
(CHEMBL604422)
Show SMILES COc1cccc(CCOc2nc(N)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)c1 |r|
Show InChI InChI=1S/C19H23N5O6/c1-28-11-4-2-3-10(7-11)5-6-29-19-22-16(20)13-17(23-19)24(9-21-13)18-15(27)14(26)12(8-25)30-18/h2-4,7,9,12,14-15,18,25-27H,5-6,8H2,1H3,(H2,20,22,23)/t12-,14-,15-,18?/m0/s1
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n/an/an/an/a 2.60n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 34: 1340-4 (1991)


BindingDB Entry DOI: 10.7270/Q24T6KJM
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50406510
PNG
(CHEMBL605876)
Show SMILES Nc1nc(OCCc2ccccc2F)nc2n(cnc12)C1O[C@@H](CO)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C18H20FN5O5/c19-10-4-2-1-3-9(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?/m0/s1
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n/an/an/an/a 2.60n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 34: 1340-4 (1991)


BindingDB Entry DOI: 10.7270/Q24T6KJM
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50406501
PNG
(CHEMBL606092)
Show SMILES Nc1nc(OCCc2ccccc2)nc2n(cnc12)C1O[C@@H](CO)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C18H21N5O5/c19-15-12-16(22-18(21-15)27-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)28-17/h1-5,9,11,13-14,17,24-26H,6-8H2,(H2,19,21,22)/t11-,13-,14-,17?/m0/s1
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n/an/an/an/a 2.80n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 34: 1340-4 (1991)


BindingDB Entry DOI: 10.7270/Q24T6KJM
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50421979
PNG
(CHEMBL607585)
Show SMILES CCCCN=Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r,w:4.3|
Show InChI InChI=1S/C14H21N7O4/c1-2-3-4-17-20-14-18-11(15)8-12(19-14)21(6-16-8)13-10(24)9(23)7(5-22)25-13/h6-7,9-10,13,22-24H,2-5H2,1H3,(H2,15,18,19)/t7-,9-,10-,13?/m1/s1
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n/an/an/an/a 2.90n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 35: 4557-61 (1993)


BindingDB Entry DOI: 10.7270/Q21Z43BT
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50406514
PNG
(CHEMBL605873)
Show SMILES Nc1nc(OCCc2cccc(Cl)c2)nc2n(cnc12)C1O[C@@H](CO)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C18H20ClN5O5/c19-10-3-1-2-9(6-10)4-5-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-3,6,8,11,13-14,17,25-27H,4-5,7H2,(H2,20,22,23)/t11-,13-,14-,17?/m0/s1
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n/an/an/an/a 3n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 34: 1340-4 (1991)


BindingDB Entry DOI: 10.7270/Q24T6KJM
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50421986
PNG
(CHEMBL610443)
Show SMILES Nc1nc(N=NCC2=CC3CCC2C3)nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O |r,w:5.5,t:7,TLB:6:7:13:11.10|
Show InChI InChI=1S/C18H23N7O4/c19-15-12-16(25(7-20-12)17-14(28)13(27)11(6-26)29-17)23-18(22-15)24-21-5-10-4-8-1-2-9(10)3-8/h4,7-9,11,13-14,17,26-28H,1-3,5-6H2,(H2,19,22,23)/t8?,9?,11-,13-,14-,17?/m1/s1
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n/an/an/an/a 3.30n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 35: 4557-61 (1993)


BindingDB Entry DOI: 10.7270/Q21Z43BT
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50406521
PNG
(CHEMBL605461)
Show SMILES Nc1nc(OCCc2ccsc2)nc2n(cnc12)C1O[C@@H](CO)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C16H19N5O5S/c17-13-10-14(20-16(19-13)25-3-1-8-2-4-27-6-8)21(7-18-10)15-12(24)11(23)9(5-22)26-15/h2,4,6-7,9,11-12,15,22-24H,1,3,5H2,(H2,17,19,20)/t9-,11-,12-,15?/m0/s1
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n/an/an/an/a 3.40n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 34: 1340-4 (1991)


BindingDB Entry DOI: 10.7270/Q24T6KJM
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50421976
PNG
(CHEMBL607796)
Show SMILES Nc1nc(N=NCC2=CCCCC2)nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O |r,w:5.5,t:7|
Show InChI InChI=1S/C17H23N7O4/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/h4,8,10,12-13,16,25-27H,1-3,5-7H2,(H2,18,21,22)/t10-,12-,13-,16?/m1/s1
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n/an/an/an/a 3.5n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 35: 4557-61 (1993)


BindingDB Entry DOI: 10.7270/Q21Z43BT
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50406509
PNG
(CHEMBL605667)
Show SMILES Nc1nc(OCCc2cccs2)nc2n(cnc12)C1O[C@@H](CO)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C16H19N5O5S/c17-13-10-14(20-16(19-13)25-4-3-8-2-1-5-27-8)21(7-18-10)15-12(24)11(23)9(6-22)26-15/h1-2,5,7,9,11-12,15,22-24H,3-4,6H2,(H2,17,19,20)/t9-,11-,12-,15?/m0/s1
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n/an/an/an/a 3.70n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 34: 1340-4 (1991)


BindingDB Entry DOI: 10.7270/Q24T6KJM
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50406506
PNG
(CHEMBL606305)
Show SMILES Cc1ccccc1CCOc1nc(N)c2ncn(C3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1 |r|
Show InChI InChI=1S/C19H23N5O5/c1-10-4-2-3-5-11(10)6-7-28-19-22-16(20)13-17(23-19)24(9-21-13)18-15(27)14(26)12(8-25)29-18/h2-5,9,12,14-15,18,25-27H,6-8H2,1H3,(H2,20,22,23)/t12-,14-,15-,18?/m0/s1
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n/an/an/an/a 3.80n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 34: 1340-4 (1991)


BindingDB Entry DOI: 10.7270/Q24T6KJM
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM191805
PNG
(US9187428, 33)
Show SMILES NC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)c1
Show InChI InChI=1S/C21H15N5OS/c22-10-16-18(14-6-2-1-3-7-14)17(11-23)21(26-19(16)24)28-12-13-5-4-8-15(9-13)20(25)27/h1-9H,12H2,(H2,24,26)(H2,25,27)
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US Patent
n/an/an/an/a 3.90n/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The following test protocol is used for pharmacologically characterizing cells and for the robot-assisted substance screening:The stock cultures ar...


US Patent US9187428 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93Q4
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50406508
PNG
(CHEMBL605465)
Show SMILES COc1ccc(CCOc2nc(N)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)cc1OC |r|
Show InChI InChI=1S/C20H25N5O7/c1-29-11-4-3-10(7-12(11)30-2)5-6-31-20-23-17(21)14-18(24-20)25(9-22-14)19-16(28)15(27)13(8-26)32-19/h3-4,7,9,13,15-16,19,26-28H,5-6,8H2,1-2H3,(H2,21,23,24)/t13-,15-,16-,19?/m0/s1
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n/an/an/an/a 4.90n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 34: 1340-4 (1991)


BindingDB Entry DOI: 10.7270/Q24T6KJM
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50406507
PNG
(CHEMBL604837)
Show SMILES Nc1nc(OCCc2cccc3ccccc23)nc2n(cnc12)C1O[C@@H](CO)[C@H](O)[C@@H]1O |r|
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?/m0/s1
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n/an/an/an/a 5n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 34: 1340-4 (1991)


BindingDB Entry DOI: 10.7270/Q24T6KJM
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50406512
PNG
(CHEMBL603587)
Show SMILES Nc1nc(OCCc2ccccc2Cl)nc2n(cnc12)C1O[C@@H](CO)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C18H20ClN5O5/c19-10-4-2-1-3-9(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?/m0/s1
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n/an/an/an/a 5.5n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 34: 1340-4 (1991)


BindingDB Entry DOI: 10.7270/Q24T6KJM
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50421978
PNG
(CHEMBL611314)
Show SMILES CCC(CC)CN=Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r,w:6.5|
Show InChI InChI=1S/C16H25N7O4/c1-3-8(4-2)5-19-22-16-20-13(17)10-14(21-16)23(7-18-10)15-12(26)11(25)9(6-24)27-15/h7-9,11-12,15,24-26H,3-6H2,1-2H3,(H2,17,20,21)/t9-,11-,12-,15?/m1/s1
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n/an/an/an/a 5.80n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 35: 4557-61 (1993)


BindingDB Entry DOI: 10.7270/Q21Z43BT
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50406502
PNG
(CHEMBL604212)
Show SMILES Nc1nc(OCCCCCc2ccccc2)nc2n(cnc12)C1O[C@@H](CO)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C21H27N5O5/c22-18-15-19(26(12-23-15)20-17(29)16(28)14(11-27)31-20)25-21(24-18)30-10-6-2-5-9-13-7-3-1-4-8-13/h1,3-4,7-8,12,14,16-17,20,27-29H,2,5-6,9-11H2,(H2,22,24,25)/t14-,16-,17-,20?/m0/s1
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n/an/an/an/a 6.30n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 34: 1340-4 (1991)


BindingDB Entry DOI: 10.7270/Q24T6KJM
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50205591
PNG
((2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-(6-(4-(2-oxo...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(OCC(=O)Nc4ccccc4)cc3)ncnc12
Show InChI InChI=1S/C26H27N7O6/c1-2-27-25(37)22-20(35)21(36)26(39-22)33-14-30-19-23(28-13-29-24(19)33)32-16-8-10-17(11-9-16)38-12-18(34)31-15-6-4-3-5-7-15/h3-11,13-14,20-22,26,35-36H,2,12H2,1H3,(H,27,37)(H,31,34)(H,28,29,32)/t20-,21+,22-,26+/m0/s1
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n/an/an/an/a 7.30n/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production


Bioorg Med Chem 15: 2514-27 (2007)


Article DOI: 10.1016/j.bmc.2007.01.055
BindingDB Entry DOI: 10.7270/Q2R78G14
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50421971
PNG
(CHEMBL611917)
Show SMILES CC1(C)C2CC1C(CN=Nc1nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n1)=CC2 |r,w:8.8,c:32|
Show InChI InChI=1S/C20H27N7O4/c1-20(2)10-4-3-9(11(20)5-10)6-23-26-19-24-16(21)13-17(25-19)27(8-22-13)18-15(30)14(29)12(7-28)31-18/h3,8,10-12,14-15,18,28-30H,4-7H2,1-2H3,(H2,21,24,25)/t10?,11?,12-,14-,15-,18?/m1/s1
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n/an/an/an/a 7.40n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 35: 4557-61 (1993)


BindingDB Entry DOI: 10.7270/Q21Z43BT
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50421984
PNG
(CHEMBL607599)
Show SMILES CC(C)CN=Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r,w:4.3|
Show InChI InChI=1S/C14H21N7O4/c1-6(2)3-17-20-14-18-11(15)8-12(19-14)21(5-16-8)13-10(24)9(23)7(4-22)25-13/h5-7,9-10,13,22-24H,3-4H2,1-2H3,(H2,15,18,19)/t7-,9-,10-,13?/m1/s1
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n/an/an/an/a 7.40n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 35: 4557-61 (1993)


BindingDB Entry DOI: 10.7270/Q21Z43BT
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50150076
PNG
(2-((1H-imidazol-2-yl)methylthio)-6-amino-4-(4-meth...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(N)nc(SCc2ncc[nH]2)c1C#N
Show InChI InChI=1S/C18H14N6OS/c1-25-12-4-2-11(3-5-12)16-13(8-19)17(21)24-18(14(16)9-20)26-10-15-22-6-7-23-15/h2-7H,10H2,1H3,(H2,21,24)(H,22,23)
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n/an/an/an/a 9n/an/an/an/a



University of Leiden

Curated by ChEMBL


Assay Description
Agonistic activity against human adenosine A2B receptor expressed in CHO cells


J Med Chem 47: 3707-9 (2004)


Article DOI: 10.1021/jm049947s
BindingDB Entry DOI: 10.7270/Q2833SS3
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50406505
PNG
(CHEMBL605257)
Show SMILES Nc1nc(OCCCCc2ccccc2)nc2n(cnc12)C1O[C@@H](CO)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C20H25N5O5/c21-17-14-18(25(11-22-14)19-16(28)15(27)13(10-26)30-19)24-20(23-17)29-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,11,13,15-16,19,26-28H,4-5,8-10H2,(H2,21,23,24)/t13-,15-,16-,19?/m0/s1
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n/an/an/an/a 9.5n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 34: 1340-4 (1991)


BindingDB Entry DOI: 10.7270/Q24T6KJM
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50406520
PNG
(CHEMBL605256)
Show SMILES Nc1nc(OCCc2c[nH]c3ccccc23)nc2n(cnc12)C1O[C@@H](CO)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C20H22N6O5/c21-17-14-18(26(9-23-14)19-16(29)15(28)13(8-27)31-19)25-20(24-17)30-6-5-10-7-22-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,22,27-29H,5-6,8H2,(H2,21,24,25)/t13-,15-,16-,19?/m0/s1
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n/an/an/an/a 9.80n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 34: 1340-4 (1991)


BindingDB Entry DOI: 10.7270/Q24T6KJM
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50150078
PNG
(2-Amino-4-(3-hydroxy-phenyl)-6-(1H-imidazol-2-ylme...)
Show SMILES Nc1nc(SCc2ncc[nH]2)c(C#N)c(-c2cccc(O)c2)c1C#N
Show InChI InChI=1S/C17H12N6OS/c18-7-12-15(10-2-1-3-11(24)6-10)13(8-19)17(23-16(12)20)25-9-14-21-4-5-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)
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n/an/an/an/a 10n/an/an/an/a



University of Leiden

Curated by ChEMBL


Assay Description
Agonistic activity against human adenosine A2B receptor expressed in CHO cells


J Med Chem 47: 3707-9 (2004)


Article DOI: 10.1021/jm049947s
BindingDB Entry DOI: 10.7270/Q2833SS3
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50150078
PNG
(2-Amino-4-(3-hydroxy-phenyl)-6-(1H-imidazol-2-ylme...)
Show SMILES Nc1nc(SCc2ncc[nH]2)c(C#N)c(-c2cccc(O)c2)c1C#N
Show InChI InChI=1S/C17H12N6OS/c18-7-12-15(10-2-1-3-11(24)6-10)13(8-19)17(23-16(12)20)25-9-14-21-4-5-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)
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n/an/an/an/a 10n/an/an/an/a



Julius-Maximilians-Universit£t W£rzburg

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as increase in cAMP production


J Med Chem 59: 5922-8 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DV8
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50205587
PNG
((2S,3S,4R,5R)-5-(6-(4-(2-(4-bromophenylamino)-2-ox...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)ncnc12
Show InChI InChI=1S/C26H26BrN7O6/c1-2-28-25(38)22-20(36)21(37)26(40-22)34-13-31-19-23(29-12-30-24(19)34)33-16-7-9-17(10-8-16)39-11-18(35)32-15-5-3-14(27)4-6-15/h3-10,12-13,20-22,26,36-37H,2,11H2,1H3,(H,28,38)(H,32,35)(H,29,30,33)/t20-,21+,22-,26+/m0/s1
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n/an/an/an/a 10.5n/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production


Bioorg Med Chem 15: 2514-27 (2007)


Article DOI: 10.1016/j.bmc.2007.01.055
BindingDB Entry DOI: 10.7270/Q2R78G14
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50150074
PNG
(2-Amino-4-(4-hydroxy-phenyl)-6-(1H-imidazol-2-ylme...)
Show SMILES Nc1nc(SCc2ncc[nH]2)c(C#N)c(-c2ccc(O)cc2)c1C#N
Show InChI InChI=1S/C17H12N6OS/c18-7-12-15(10-1-3-11(24)4-2-10)13(8-19)17(23-16(12)20)25-9-14-21-5-6-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)
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n/an/an/an/a 12n/an/an/an/a



University of Leiden

Curated by ChEMBL


Assay Description
Agonistic activity against human adenosine A2B receptor expressed in CHO cells


J Med Chem 47: 3707-9 (2004)


Article DOI: 10.1021/jm049947s
BindingDB Entry DOI: 10.7270/Q2833SS3
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50205580
PNG
((2S,3S,4R,5R)-5-(6-(4-(2-(4-chlorophenylamino)-2-o...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)ncnc12
Show InChI InChI=1S/C26H26ClN7O6/c1-2-28-25(38)22-20(36)21(37)26(40-22)34-13-31-19-23(29-12-30-24(19)34)33-16-7-9-17(10-8-16)39-11-18(35)32-15-5-3-14(27)4-6-15/h3-10,12-13,20-22,26,36-37H,2,11H2,1H3,(H,28,38)(H,32,35)(H,29,30,33)/t20-,21+,22-,26+/m0/s1
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n/an/an/an/a 12.3n/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production


Bioorg Med Chem 15: 2514-27 (2007)


Article DOI: 10.1016/j.bmc.2007.01.055
BindingDB Entry DOI: 10.7270/Q2R78G14
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human))
BDBM50421977
PNG
(CHEMBL609231)
Show SMILES CCCN=Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r,w:3.2|
Show InChI InChI=1S/C13H19N7O4/c1-2-3-16-19-13-17-10(14)7-11(18-13)20(5-15-7)12-9(23)8(22)6(4-21)24-12/h5-6,8-9,12,21-23H,2-4H2,1H3,(H2,14,17,18)/t6-,8-,9-,12?/m1/s1
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n/an/an/an/a 13n/an/an/an/a



University of South Florida

Curated by ChEMBL




J Med Chem 35: 4557-61 (1993)


BindingDB Entry DOI: 10.7270/Q21Z43BT
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50385948
PNG
(CHEMBL2042304)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(F)nc12 |r|
Show InChI InChI=1S/C26H27FN6O4/c1-2-28-24(36)21-19(34)20(35)25(37-21)33-14-30-18-22(31-26(27)32-23(18)33)29-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17,19-21,25,34-35H,2,13H2,1H3,(H,28,36)(H,29,31,32)/t19-,20+,21-,25+/m0/s1
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n/an/an/an/a 14n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins


J Med Chem 55: 3521-34 (2012)


Article DOI: 10.1021/jm300206u
BindingDB Entry DOI: 10.7270/Q2FT8N35
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50205585
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(4-(2-(4-fluorophenylam...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)ncnc12
Show InChI InChI=1S/C26H26FN7O6/c1-2-28-25(38)22-20(36)21(37)26(40-22)34-13-31-19-23(29-12-30-24(19)34)33-16-7-9-17(10-8-16)39-11-18(35)32-15-5-3-14(27)4-6-15/h3-10,12-13,20-22,26,36-37H,2,11H2,1H3,(H,28,38)(H,32,35)(H,29,30,33)/t20-,21+,22-,26+/m0/s1
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n/an/an/an/a 15.2n/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production


Bioorg Med Chem 15: 2514-27 (2007)


Article DOI: 10.1016/j.bmc.2007.01.055
BindingDB Entry DOI: 10.7270/Q2R78G14
More data for this
Ligand-Target Pair
Adenosine receptor


(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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n/an/an/an/a 16n/an/an/an/a



Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences , Monash University , Parkville , Victoria 3052 , Australia.

Curated by ChEMBL




J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50205589
PNG
((2S,3S,4R,5R)-5-(6-(4-(2-(4-tert-butylphenylamino)...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(OCC(=O)Nc4ccc(cc4)C(C)(C)C)cc3)ncnc12
Show InChI InChI=1S/C30H35N7O6/c1-5-31-28(41)25-23(39)24(40)29(43-25)37-16-34-22-26(32-15-33-27(22)37)36-19-10-12-20(13-11-19)42-14-21(38)35-18-8-6-17(7-9-18)30(2,3)4/h6-13,15-16,23-25,29,39-40H,5,14H2,1-4H3,(H,31,41)(H,35,38)(H,32,33,36)/t23-,24+,25-,29+/m0/s1
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n/an/an/an/a 16.4n/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production


Bioorg Med Chem 15: 2514-27 (2007)


Article DOI: 10.1016/j.bmc.2007.01.055
BindingDB Entry DOI: 10.7270/Q2R78G14
More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (Human))
BDBM50263207
PNG
(CHEMBL4086624)
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n/an/an/an/a 18n/an/an/an/a



Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences , Monash University , Parkville , Victoria 3052 , Australia.

Curated by ChEMBL




J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
More data for this
Ligand-Target Pair
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