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Compile Data Set for Download or QSAR

Found 64 hits Enz. Inhib. hit(s) with all data for entry = 50039896   
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 A1


(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
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/a 0.360n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A3


(Homo sapiens (human))
BDBM50385955
PNG
(CHEMBL2042311)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(F)nc12
Show InChI InChI=1S/C25H25FN6O4/c1-27-23(35)20-18(33)19(34)24(36-20)32-13-29-17-21(30-25(26)31-22(17)32)28-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16,18-20,24,33-34H,12H2,1H3,(H,27,35)(H,28,30,31)/t18-,19+,20-,24+/m0/s1
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n/an/a 7.04n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A3


(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
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/a 8n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A1


(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
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/a 10n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A3


(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
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/a 23n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A3


(Homo sapiens (human))
BDBM50385950
PNG
(CHEMBL2042306)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(N)cc3)nc12
Show InChI InChI=1S/C34H38N8O4/c1-2-36-32(45)29-27(43)28(44)33(46-29)42-20-39-26-30(38-19-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23)40-34(41-31(26)42)37-18-17-21-13-15-24(35)16-14-21/h3-16,20,25,27-29,33,43-44H,2,17-19,35H2,1H3,(H,36,45)(H2,37,38,40,41)/t27-,28+,29-,33+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A3


(Homo sapiens (human))
BDBM50385958
PNG
(CHEMBL2042298)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccccc3)nc12
Show InChI InChI=1S/C20H25N7O4/c1-2-22-18(30)15-13(28)14(29)19(31-15)27-10-24-12-16(21)25-20(26-17(12)27)23-9-8-11-6-4-3-5-7-11/h3-7,10,13-15,19,28-29H,2,8-9H2,1H3,(H,22,30)(H3,21,23,25,26)/t13-,14+,15-,19+/m0/s1
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n/an/a 104n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A1


(Homo sapiens (human))
BDBM50385958
PNG
(CHEMBL2042298)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccccc3)nc12
Show InChI InChI=1S/C20H25N7O4/c1-2-22-18(30)15-13(28)14(29)19(31-15)27-10-24-12-16(21)25-20(26-17(12)27)23-9-8-11-6-4-3-5-7-11/h3-7,10,13-15,19,28-29H,2,8-9H2,1H3,(H,22,30)(H3,21,23,25,26)/t13-,14+,15-,19+/m0/s1
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n/an/a 112n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A3


(Homo sapiens (human))
BDBM50385954
PNG
(CHEMBL2042310)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(NC(=O)CCCC[C@H]4CCSS4)cc3)nc12
Show InChI InChI=1S/C42H50N8O5S2/c1-2-43-40(54)37-35(52)36(53)41(55-37)50-26-46-34-38(45-25-32(28-11-5-3-6-12-28)29-13-7-4-8-14-29)48-42(49-39(34)50)44-23-21-27-17-19-30(20-18-27)47-33(51)16-10-9-15-31-22-24-56-57-31/h3-8,11-14,17-20,26,31-32,35-37,41,52-53H,2,9-10,15-16,21-25H2,1H3,(H,43,54)(H,47,51)(H2,44,45,48,49)/t31-,35-,36+,37-,41+/m0/s1
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n/an/a 113n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A3


(Homo sapiens (human))
BDBM50385949
PNG
(CHEMBL2042305)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccccc3)nc12
Show InChI InChI=1S/C34H37N7O4/c1-2-35-32(44)29-27(42)28(43)33(45-29)41-21-38-26-30(39-34(40-31(26)41)36-19-18-22-12-6-3-7-13-22)37-20-25(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,21,25,27-29,33,42-43H,2,18-20H2,1H3,(H,35,44)(H2,36,37,39,40)/t27-,28+,29-,33+/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A3


(Homo sapiens (human))
BDBM50385947
PNG
(CHEMBL2042303)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(NC(=O)CCCC[C@H]4CCSS4)cc3)nc12
Show InChI InChI=1S/C28H38N8O5S2/c1-2-30-26(40)23-21(38)22(39)27(41-23)36-15-32-20-24(29)34-28(35-25(20)36)31-13-11-16-7-9-17(10-8-16)33-19(37)6-4-3-5-18-12-14-42-43-18/h7-10,15,18,21-23,27,38-39H,2-6,11-14H2,1H3,(H,30,40)(H,33,37)(H3,29,31,34,35)/t18-,21-,22+,23-,27+/m0/s1
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n/an/a 121n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A1


(Homo sapiens (human))
BDBM50385955
PNG
(CHEMBL2042311)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(F)nc12
Show InChI InChI=1S/C25H25FN6O4/c1-27-23(35)20-18(33)19(34)24(36-20)32-13-29-17-21(30-25(26)31-22(17)32)28-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16,18-20,24,33-34H,12H2,1H3,(H,27,35)(H,28,30,31)/t18-,19+,20-,24+/m0/s1
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n/an/a 122n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A3


(Homo sapiens (human))
BDBM50385943
PNG
(CHEMBL2042299)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(N)cc3)nc12
Show InChI InChI=1S/C20H26N8O4/c1-2-23-18(31)15-13(29)14(30)19(32-15)28-9-25-12-16(22)26-20(27-17(12)28)24-8-7-10-3-5-11(21)6-4-10/h3-6,9,13-15,19,29-30H,2,7-8,21H2,1H3,(H,23,31)(H3,22,24,26,27)/t13-,14+,15-,19+/m0/s1
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n/an/a 141n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A3


(Homo sapiens (human))
BDBM50385951
PNG
(CHEMBL2042307)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(Br)cc3)nc12
Show InChI InChI=1S/C34H36BrN7O4/c1-2-36-32(45)29-27(43)28(44)33(46-29)42-20-39-26-30(38-19-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23)40-34(41-31(26)42)37-18-17-21-13-15-24(35)16-14-21/h3-16,20,25,27-29,33,43-44H,2,17-19H2,1H3,(H,36,45)(H2,37,38,40,41)/t27-,28+,29-,33+/m0/s1
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n/an/a 149n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A3


(Homo sapiens (human))
BDBM50385944
PNG
(CHEMBL2042300)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(Br)cc3)nc12
Show InChI InChI=1S/C20H24BrN7O4/c1-2-23-18(31)15-13(29)14(30)19(32-15)28-9-25-12-16(22)26-20(27-17(12)28)24-8-7-10-3-5-11(21)6-4-10/h3-6,9,13-15,19,29-30H,2,7-8H2,1H3,(H,23,31)(H3,22,24,26,27)/t13-,14+,15-,19+/m0/s1
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n/an/a 259n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A1


(Homo sapiens (human))
BDBM50385943
PNG
(CHEMBL2042299)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(N)cc3)nc12
Show InChI InChI=1S/C20H26N8O4/c1-2-23-18(31)15-13(29)14(30)19(32-15)28-9-25-12-16(22)26-20(27-17(12)28)24-8-7-10-3-5-11(21)6-4-10/h3-6,9,13-15,19,29-30H,2,7-8,21H2,1H3,(H,23,31)(H3,22,24,26,27)/t13-,14+,15-,19+/m0/s1
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n/an/a 326n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A1


(Homo sapiens (human))
BDBM50385951
PNG
(CHEMBL2042307)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(Br)cc3)nc12
Show InChI InChI=1S/C34H36BrN7O4/c1-2-36-32(45)29-27(43)28(44)33(46-29)42-20-39-26-30(38-19-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23)40-34(41-31(26)42)37-18-17-21-13-15-24(35)16-14-21/h3-16,20,25,27-29,33,43-44H,2,17-19H2,1H3,(H,36,45)(H2,37,38,40,41)/t27-,28+,29-,33+/m0/s1
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n/an/a 428n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A3


(Homo sapiens (human))
BDBM50385946
PNG
(CHEMBL2042302)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(NC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)nc12
Show InChI InChI=1S/C35H46N8O6/c1-8-37-31(48)27-25(45)26(46)32(49-27)43-17-39-23-28(36)41-33(42-29(23)43)38-14-13-18-9-11-20(12-10-18)40-30(47)19-15-21(34(2,3)4)24(44)22(16-19)35(5,6)7/h9-12,15-17,25-27,32,44-46H,8,13-14H2,1-7H3,(H,37,48)(H,40,47)(H3,36,38,41,42)/t25-,26+,27-,32+/m0/s1
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n/an/a 756n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A1


(Homo sapiens (human))
BDBM50385949
PNG
(CHEMBL2042305)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccccc3)nc12
Show InChI InChI=1S/C34H37N7O4/c1-2-35-32(44)29-27(42)28(43)33(45-29)41-21-38-26-30(39-34(40-31(26)41)36-19-18-22-12-6-3-7-13-22)37-20-25(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,21,25,27-29,33,42-43H,2,18-20H2,1H3,(H,35,44)(H2,36,37,39,40)/t27-,28+,29-,33+/m0/s1
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n/an/a 1.01E+3n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A1


(Homo sapiens (human))
BDBM50385950
PNG
(CHEMBL2042306)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(N)cc3)nc12
Show InChI InChI=1S/C34H38N8O4/c1-2-36-32(45)29-27(43)28(44)33(46-29)42-20-39-26-30(38-19-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23)40-34(41-31(26)42)37-18-17-21-13-15-24(35)16-14-21/h3-16,20,25,27-29,33,43-44H,2,17-19,35H2,1H3,(H,36,45)(H2,37,38,40,41)/t27-,28+,29-,33+/m0/s1
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n/an/a 1.18E+3n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A3


(Homo sapiens (human))
BDBM50385952
PNG
(CHEMBL2042308)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(NC(=O)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)cc3)nc12
Show InChI InChI=1S/C49H58N8O5/c1-8-50-45(61)41-39(58)40(59)46(62-41)57-29-53-38-42(52-28-37(31-15-11-9-12-16-31)32-17-13-10-14-18-32)55-47(56-43(38)57)51-24-23-30-19-21-36(22-20-30)54-44(60)33-25-34(48(2,3)4)27-35(26-33)49(5,6)7/h9-22,25-27,29,37,39-41,46,58-59H,8,23-24,28H2,1-7H3,(H,50,61)(H,54,60)(H2,51,52,55,56)/t39-,40+,41-,46+/m0/s1
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n/an/a 1.39E+3n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A3


(Homo sapiens (human))
BDBM50385953
PNG
(CHEMBL2042309)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(NC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)nc12
Show InChI InChI=1S/C49H58N8O6/c1-8-50-45(62)41-39(59)40(60)46(63-41)57-28-53-37-42(52-27-34(30-15-11-9-12-16-30)31-17-13-10-14-18-31)55-47(56-43(37)57)51-24-23-29-19-21-33(22-20-29)54-44(61)32-25-35(48(2,3)4)38(58)36(26-32)49(5,6)7/h9-22,25-26,28,34,39-41,46,58-60H,8,23-24,27H2,1-7H3,(H,50,62)(H,54,61)(H2,51,52,55,56)/t39-,40+,41-,46+/m0/s1
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n/an/a 1.41E+3n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A3


(Homo sapiens (human))
BDBM50385956
PNG
(CHEMBL2042312)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(NC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)nc12
Show InChI InChI=1S/C48H56N8O6/c1-47(2,3)34-24-31(25-35(37(34)57)48(4,5)6)43(60)53-32-20-18-28(19-21-32)22-23-50-46-54-41(51-26-33(29-14-10-8-11-15-29)30-16-12-9-13-17-30)36-42(55-46)56(27-52-36)45-39(59)38(58)40(62-45)44(61)49-7/h8-21,24-25,27,33,38-40,45,57-59H,22-23,26H2,1-7H3,(H,49,61)(H,53,60)(H2,50,51,54,55)/t38-,39+,40-,45+/m0/s1
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n/an/a 1.72E+3n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A1


(Homo sapiens (human))
BDBM50385944
PNG
(CHEMBL2042300)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(Br)cc3)nc12
Show InChI InChI=1S/C20H24BrN7O4/c1-2-23-18(31)15-13(29)14(30)19(32-15)28-9-25-12-16(22)26-20(27-17(12)28)24-8-7-10-3-5-11(21)6-4-10/h3-6,9,13-15,19,29-30H,2,7-8H2,1H3,(H,23,31)(H3,22,24,26,27)/t13-,14+,15-,19+/m0/s1
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n/an/a 2.08E+3n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A1


(Homo sapiens (human))
BDBM50385947
PNG
(CHEMBL2042303)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(NC(=O)CCCC[C@H]4CCSS4)cc3)nc12
Show InChI InChI=1S/C28H38N8O5S2/c1-2-30-26(40)23-21(38)22(39)27(41-23)36-15-32-20-24(29)34-28(35-25(20)36)31-13-11-16-7-9-17(10-8-16)33-19(37)6-4-3-5-18-12-14-42-43-18/h7-10,15,18,21-23,27,38-39H,2-6,11-14H2,1H3,(H,30,40)(H,33,37)(H3,29,31,34,35)/t18-,21-,22+,23-,27+/m0/s1
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n/an/a 2.14E+3n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A1


(Homo sapiens (human))
BDBM50385952
PNG
(CHEMBL2042308)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(NC(=O)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)cc3)nc12
Show InChI InChI=1S/C49H58N8O5/c1-8-50-45(61)41-39(58)40(59)46(62-41)57-29-53-38-42(52-28-37(31-15-11-9-12-16-31)32-17-13-10-14-18-32)55-47(56-43(38)57)51-24-23-30-19-21-36(22-20-30)54-44(60)33-25-34(48(2,3)4)27-35(26-33)49(5,6)7/h9-22,25-27,29,37,39-41,46,58-59H,8,23-24,28H2,1-7H3,(H,50,61)(H,54,60)(H2,51,52,55,56)/t39-,40+,41-,46+/m0/s1
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n/an/a 2.21E+3n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A1


(Homo sapiens (human))
BDBM50385945
PNG
(CHEMBL2042301)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(NC(=O)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)cc3)nc12
Show InChI InChI=1S/C35H46N8O5/c1-8-37-31(47)27-25(44)26(45)32(48-27)43-18-39-24-28(36)41-33(42-29(24)43)38-14-13-19-9-11-23(12-10-19)40-30(46)20-15-21(34(2,3)4)17-22(16-20)35(5,6)7/h9-12,15-18,25-27,32,44-45H,8,13-14H2,1-7H3,(H,37,47)(H,40,46)(H3,36,38,41,42)/t25-,26+,27-,32+/m0/s1
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n/an/a 2.32E+3n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A1


(Homo sapiens (human))
BDBM50385954
PNG
(CHEMBL2042310)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(NC(=O)CCCC[C@H]4CCSS4)cc3)nc12
Show InChI InChI=1S/C42H50N8O5S2/c1-2-43-40(54)37-35(52)36(53)41(55-37)50-26-46-34-38(45-25-32(28-11-5-3-6-12-28)29-13-7-4-8-14-29)48-42(49-39(34)50)44-23-21-27-17-19-30(20-18-27)47-33(51)16-10-9-15-31-22-24-56-57-31/h3-8,11-14,17-20,26,31-32,35-37,41,52-53H,2,9-10,15-16,21-25H2,1H3,(H,43,54)(H,47,51)(H2,44,45,48,49)/t31-,35-,36+,37-,41+/m0/s1
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n/an/a 3.91E+3n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A1


(Homo sapiens (human))
BDBM50385946
PNG
(CHEMBL2042302)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(NC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)nc12
Show InChI InChI=1S/C35H46N8O6/c1-8-37-31(48)27-25(45)26(46)32(49-27)43-17-39-23-28(36)41-33(42-29(23)43)38-14-13-18-9-11-20(12-10-18)40-30(47)19-15-21(34(2,3)4)24(44)22(16-19)35(5,6)7/h9-12,15-17,25-27,32,44-46H,8,13-14H2,1-7H3,(H,37,48)(H,40,47)(H3,36,38,41,42)/t25-,26+,27-,32+/m0/s1
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n/an/a 3.99E+3n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A1


(Homo sapiens (human))
BDBM50385953
PNG
(CHEMBL2042309)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(NC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)nc12
Show InChI InChI=1S/C49H58N8O6/c1-8-50-45(62)41-39(59)40(60)46(63-41)57-28-53-37-42(52-27-34(30-15-11-9-12-16-30)31-17-13-10-14-18-31)55-47(56-43(37)57)51-24-23-29-19-21-33(22-20-29)54-44(61)32-25-35(48(2,3)4)38(58)36(26-32)49(5,6)7/h9-22,25-26,28,34,39-41,46,58-60H,8,23-24,27H2,1-7H3,(H,50,62)(H,54,61)(H2,51,52,55,56)/t39-,40+,41-,46+/m0/s1
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n/an/a 5.25E+3n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A3


(Homo sapiens (human))
BDBM50385945
PNG
(CHEMBL2042301)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(NC(=O)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)cc3)nc12
Show InChI InChI=1S/C35H46N8O5/c1-8-37-31(47)27-25(44)26(45)32(48-27)43-18-39-24-28(36)41-33(42-29(24)43)38-14-13-19-9-11-23(12-10-19)40-30(46)20-15-21(34(2,3)4)17-22(16-20)35(5,6)7/h9-12,15-18,25-27,32,44-45H,8,13-14H2,1-7H3,(H,37,47)(H,40,46)(H3,36,38,41,42)/t25-,26+,27-,32+/m0/s1
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n/an/a 6.01E+4n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A1


(Homo sapiens (human))
BDBM50385956
PNG
(CHEMBL2042312)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(NC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)nc12
Show InChI InChI=1S/C48H56N8O6/c1-47(2,3)34-24-31(25-35(37(34)57)48(4,5)6)43(60)53-32-20-18-28(19-21-32)22-23-50-46-54-41(51-26-33(29-14-10-8-11-15-29)30-16-12-9-13-17-30)36-42(55-46)56(27-52-36)45-39(59)38(58)40(62-45)44(61)49-7/h8-21,24-25,27,33,38-40,45,57-59H,22-23,26H2,1-7H3,(H,49,61)(H,53,60)(H2,50,51,54,55)/t38-,39+,40-,45+/m0/s1
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n/an/a 4.13E+5n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation


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 A2a


(Homo sapiens (human))
BDBM50385954
PNG
(CHEMBL2042310)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(NC(=O)CCCC[C@H]4CCSS4)cc3)nc12
Show InChI InChI=1S/C42H50N8O5S2/c1-2-43-40(54)37-35(52)36(53)41(55-37)50-26-46-34-38(45-25-32(28-11-5-3-6-12-28)29-13-7-4-8-14-29)48-42(49-39(34)50)44-23-21-27-17-19-30(20-18-27)47-33(51)16-10-9-15-31-22-24-56-57-31/h3-8,11-14,17-20,26,31-32,35-37,41,52-53H,2,9-10,15-16,21-25H2,1H3,(H,43,54)(H,47,51)(H2,44,45,48,49)/t31-,35-,36+,37-,41+/m0/s1
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n/an/an/an/a 89.7n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2A 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 A2a


(Homo sapiens (human))
BDBM50385953
PNG
(CHEMBL2042309)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(NC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)nc12
Show InChI InChI=1S/C49H58N8O6/c1-8-50-45(62)41-39(59)40(60)46(63-41)57-28-53-37-42(52-27-34(30-15-11-9-12-16-30)31-17-13-10-14-18-31)55-47(56-43(37)57)51-24-23-29-19-21-33(22-20-29)54-44(61)32-25-35(48(2,3)4)38(58)36(26-32)49(5,6)7/h9-22,25-26,28,34,39-41,46,58-60H,8,23-24,27H2,1-7H3,(H,50,62)(H,54,61)(H2,51,52,55,56)/t39-,40+,41-,46+/m0/s1
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n/an/an/an/a 712n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2A 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 A2a


(Homo sapiens (human))
BDBM50385952
PNG
(CHEMBL2042308)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(NC(=O)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)cc3)nc12
Show InChI InChI=1S/C49H58N8O5/c1-8-50-45(61)41-39(58)40(59)46(62-41)57-29-53-38-42(52-28-37(31-15-11-9-12-16-31)32-17-13-10-14-18-32)55-47(56-43(38)57)51-24-23-30-19-21-36(22-20-30)54-44(60)33-25-34(48(2,3)4)27-35(26-33)49(5,6)7/h9-22,25-27,29,37,39-41,46,58-59H,8,23-24,28H2,1-7H3,(H,50,61)(H,54,60)(H2,51,52,55,56)/t39-,40+,41-,46+/m0/s1
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n/an/an/an/a 366n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2A 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 A2a


(Homo sapiens (human))
BDBM50385951
PNG
(CHEMBL2042307)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(Br)cc3)nc12
Show InChI InChI=1S/C34H36BrN7O4/c1-2-36-32(45)29-27(43)28(44)33(46-29)42-20-39-26-30(38-19-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23)40-34(41-31(26)42)37-18-17-21-13-15-24(35)16-14-21/h3-16,20,25,27-29,33,43-44H,2,17-19H2,1H3,(H,36,45)(H2,37,38,40,41)/t27-,28+,29-,33+/m0/s1
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n/an/an/an/a 30.9n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2A 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 A2a


(Homo sapiens (human))
BDBM50385950
PNG
(CHEMBL2042306)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(N)cc3)nc12
Show InChI InChI=1S/C34H38N8O4/c1-2-36-32(45)29-27(43)28(44)33(46-29)42-20-39-26-30(38-19-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23)40-34(41-31(26)42)37-18-17-21-13-15-24(35)16-14-21/h3-16,20,25,27-29,33,43-44H,2,17-19,35H2,1H3,(H,36,45)(H2,37,38,40,41)/t27-,28+,29-,33+/m0/s1
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n/an/an/an/a 6.30n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2A 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 A2a


(Homo sapiens (human))
BDBM50385949
PNG
(CHEMBL2042305)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccccc3)nc12
Show InChI InChI=1S/C34H37N7O4/c1-2-35-32(44)29-27(42)28(43)33(45-29)41-21-38-26-30(39-34(40-31(26)41)36-19-18-22-12-6-3-7-13-22)37-20-25(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,21,25,27-29,33,42-43H,2,18-20H2,1H3,(H,35,44)(H2,36,37,39,40)/t27-,28+,29-,33+/m0/s1
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n/an/an/an/a 66n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2A 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 A2a


(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
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 0.850n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2A 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 A2a


(Homo sapiens (human))
BDBM50385947
PNG
(CHEMBL2042303)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(NC(=O)CCCC[C@H]4CCSS4)cc3)nc12
Show InChI InChI=1S/C28H38N8O5S2/c1-2-30-26(40)23-21(38)22(39)27(41-23)36-15-32-20-24(29)34-28(35-25(20)36)31-13-11-16-7-9-17(10-8-16)33-19(37)6-4-3-5-18-12-14-42-43-18/h7-10,15,18,21-23,27,38-39H,2-6,11-14H2,1H3,(H,30,40)(H,33,37)(H3,29,31,34,35)/t18-,21-,22+,23-,27+/m0/s1
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n/an/an/an/a 6.60n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2A 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 A2a


(Homo sapiens (human))
BDBM50385946
PNG
(CHEMBL2042302)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(NC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)nc12
Show InChI InChI=1S/C35H46N8O6/c1-8-37-31(48)27-25(45)26(46)32(49-27)43-17-39-23-28(36)41-33(42-29(23)43)38-14-13-18-9-11-20(12-10-18)40-30(47)19-15-21(34(2,3)4)24(44)22(16-19)35(5,6)7/h9-12,15-17,25-27,32,44-46H,8,13-14H2,1-7H3,(H,37,48)(H,40,47)(H3,36,38,41,42)/t25-,26+,27-,32+/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 A2A 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 A2a


(Homo sapiens (human))
BDBM50385945
PNG
(CHEMBL2042301)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(NC(=O)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)cc3)nc12
Show InChI InChI=1S/C35H46N8O5/c1-8-37-31(47)27-25(44)26(45)32(48-27)43-18-39-24-28(36)41-33(42-29(24)43)38-14-13-19-9-11-23(12-10-19)40-30(46)20-15-21(34(2,3)4)17-22(16-20)35(5,6)7/h9-12,15-18,25-27,32,44-45H,8,13-14H2,1-7H3,(H,37,47)(H,40,46)(H3,36,38,41,42)/t25-,26+,27-,32+/m0/s1
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n/an/an/an/a 45n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2A 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 A2a


(Homo sapiens (human))
BDBM50385944
PNG
(CHEMBL2042300)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(Br)cc3)nc12
Show InChI InChI=1S/C20H24BrN7O4/c1-2-23-18(31)15-13(29)14(30)19(32-15)28-9-25-12-16(22)26-20(27-17(12)28)24-8-7-10-3-5-11(21)6-4-10/h3-6,9,13-15,19,29-30H,2,7-8H2,1H3,(H,23,31)(H3,22,24,26,27)/t13-,14+,15-,19+/m0/s1
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n/an/an/an/a 42n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2A 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 A2a


(Homo sapiens (human))
BDBM50385958
PNG
(CHEMBL2042298)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccccc3)nc12
Show InChI InChI=1S/C20H25N7O4/c1-2-22-18(30)15-13(28)14(29)19(31-15)27-10-24-12-16(21)25-20(26-17(12)27)23-9-8-11-6-4-3-5-7-11/h3-7,10,13-15,19,28-29H,2,8-9H2,1H3,(H,22,30)(H3,21,23,25,26)/t13-,14+,15-,19+/m0/s1
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n/an/an/an/a 12n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2A 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 A2a


(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
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 5.60n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2A 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 A2a


(Homo sapiens (human))
BDBM50385943
PNG
(CHEMBL2042299)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(N)cc3)nc12
Show InChI InChI=1S/C20H26N8O4/c1-2-23-18(31)15-13(29)14(30)19(32-15)28-9-25-12-16(22)26-20(27-17(12)28)24-8-7-10-3-5-11(21)6-4-10/h3-6,9,13-15,19,29-30H,2,7-8,21H2,1H3,(H,23,31)(H3,22,24,26,27)/t13-,14+,15-,19+/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 A2A 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))
BDBM50385958
PNG
(CHEMBL2042298)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccccc3)nc12
Show InChI InChI=1S/C20H25N7O4/c1-2-22-18(30)15-13(28)14(29)19(31-15)27-10-24-12-16(21)25-20(26-17(12)27)23-9-8-11-6-4-3-5-7-11/h3-7,10,13-15,19,28-29H,2,8-9H2,1H3,(H,22,30)(H3,21,23,25,26)/t13-,14+,15-,19+/m0/s1
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n/an/an/an/a 145n/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))
BDBM50385957
PNG
(CHEMBL2042297)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(F)nc12
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 receptor A2a


(Homo sapiens (human))
BDBM50385956
PNG
(CHEMBL2042312)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(NC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)nc12
Show InChI InChI=1S/C48H56N8O6/c1-47(2,3)34-24-31(25-35(37(34)57)48(4,5)6)43(60)53-32-20-18-28(19-21-32)22-23-50-46-54-41(51-26-33(29-14-10-8-11-15-29)30-16-12-9-13-17-30)36-42(55-46)56(27-52-36)45-39(59)38(58)40(62-45)44(61)49-7/h8-21,24-25,27,33,38-40,45,57-59H,22-23,26H2,1-7H3,(H,49,61)(H,53,60)(H2,50,51,54,55)/t38-,39+,40-,45+/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/a 2.24E+3n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2A 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))
BDBM50385956
PNG
(CHEMBL2042312)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccc(NC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)nc12
Show InChI InChI=1S/C48H56N8O6/c1-47(2,3)34-24-31(25-35(37(34)57)48(4,5)6)43(60)53-32-20-18-28(19-21-32)22-23-50-46-54-41(51-26-33(29-14-10-8-11-15-29)30-16-12-9-13-17-30)36-42(55-46)56(27-52-36)45-39(59)38(58)40(62-45)44(61)49-7/h8-21,24-25,27,33,38-40,45,57-59H,22-23,26H2,1-7H3,(H,49,61)(H,53,60)(H2,50,51,54,55)/t38-,39+,40-,45+/m0/s1
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 6.69E+3n/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
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