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Compile Data Set for Download or QSAR

Found 153 hits with Last Name = 'nguyen' and Initial = 'atn'   
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))		BDBM50263179
PNG
(CHEMBL4096796)
Show SMILES Nc1ccc(s1)-c1cccc(c1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H33N7O5S/c28-20-9-8-19(40-20)16-6-5-7-17(12-16)26(38)30-11-4-2-1-3-10-29-24-21-25(32-14-31-24)34(15-33-21)27-23(37)22(36)18(13-35)39-27/h5-9,12,14-15,18,22-23,27,35-37H,1-4,10-11,13,28H2,(H,30,38)(H,29,31,32)/t18-,22-,23-,27-/m1/s1
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n/an/an/an/a 35n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50263180
PNG
(CHEMBL4081224)
Show SMILES Nc1cc(c(s1)-c1ccc(cc1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C34H36F3N7O5S/c35-34(36,37)22-7-5-6-21(14-22)23-15-25(38)50-29(23)19-8-10-20(11-9-19)32(48)40-13-4-2-1-3-12-39-30-26-31(42-17-41-30)44(18-43-26)33-28(47)27(46)24(16-45)49-33/h5-11,14-15,17-18,24,27-28,33,45-47H,1-4,12-13,16,38H2,(H,40,48)(H,39,41,42)/t24-,27-,28-,33-/m1/s1
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n/an/an/an/a 447n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 min...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50263181
PNG
(CHEMBL4076495)
Show SMILES Nc1sc(cc1C(=O)c1ccccc1)-c1ccc(cc1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C34H37N7O6S/c35-30-23(27(43)21-8-4-3-5-9-21)16-25(48-30)20-10-12-22(13-11-20)33(46)37-15-7-2-1-6-14-36-31-26-32(39-18-38-31)41(19-40-26)34-29(45)28(44)24(17-42)47-34/h3-5,8-13,16,18-19,24,28-29,34,42,44-45H,1-2,6-7,14-15,17,35H2,(H,37,46)(H,36,38,39)/t24-,28-,29-,34-/m1/s1
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n/an/an/an/a 224n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 min...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50263182
PNG
(CHEMBL4089092)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=O)c3ccc(cc3)-c3sccc3-c3cccc(c3)C(F)(F)F)ncnc12 |r|
Show InChI InChI=1S/C34H35F3N6O5S/c35-34(36,37)23-7-5-6-22(16-23)24-12-15-49-29(24)20-8-10-21(11-9-20)32(47)39-14-4-2-1-3-13-38-30-26-31(41-18-40-30)43(19-42-26)33-28(46)27(45)25(17-44)48-33/h5-12,15-16,18-19,25,27-28,33,44-46H,1-4,13-14,17H2,(H,39,47)(H,38,40,41)/t25-,27-,28-,33-/m1/s1
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n/an/an/an/a 91n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 min...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50263177
PNG
(CHEMBL4078771)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=O)c3cccc(c3)-c3cc(cs3)C(=O)c3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C34H36N6O6S/c41-17-25-29(43)30(44)34(46-25)40-20-39-27-31(37-19-38-32(27)40)35-13-6-1-2-7-14-36-33(45)23-12-8-11-22(15-23)26-16-24(18-47-26)28(42)21-9-4-3-5-10-21/h3-5,8-12,15-16,18-20,25,29-30,34,41,43-44H,1-2,6-7,13-14,17H2,(H,36,45)(H,35,37,38)/t25-,29-,30-,34-/m1/s1
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n/an/an/an/a 158n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 min...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50263198
PNG
(CHEMBL4072009)
Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccccc1C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C41H40F3N7O6S/c42-41(43,44)25-14-10-13-24(19-25)29-30(32(53)23-11-4-3-5-12-23)36(45)58-35(29)26-15-6-7-16-27(26)39(56)47-18-9-2-1-8-17-46-37-31-38(49-21-48-37)51(22-50-31)40-34(55)33(54)28(20-52)57-40/h3-7,10-16,19,21-22,28,33-34,40,52,54-55H,1-2,8-9,17-18,20,45H2,(H,47,56)(H,46,48,49)/t28-,33-,34-,40-/m1/s1
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n/an/an/an/a 288n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 min...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50263199
PNG
(CHEMBL4076565)
Show SMILES CC(=O)Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C43H42F3N7O7S/c1-24(55)52-41-32(34(56)25-10-5-4-6-11-25)31(28-12-9-13-29(20-28)43(44,45)46)37(61-41)26-14-16-27(17-15-26)40(59)48-19-8-3-2-7-18-47-38-33-39(50-22-49-38)53(23-51-33)42-36(58)35(57)30(21-54)60-42/h4-6,9-17,20,22-23,30,35-36,42,54,57-58H,2-3,7-8,18-19,21H2,1H3,(H,48,59)(H,52,55)(H,47,49,50)/t30-,35-,36-,42-/m1/s1
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n/an/an/an/a 617n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 min...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50263201
PNG
(CHEMBL4104819)
Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C41H40F3N7O6S/c42-41(43,44)27-12-8-11-26(19-27)29-30(32(53)23-9-4-3-5-10-23)36(45)58-35(29)24-13-15-25(16-14-24)39(56)47-18-7-2-1-6-17-46-37-31-38(49-21-48-37)51(22-50-31)40-34(55)33(54)28(20-52)57-40/h3-5,8-16,19,21-22,28,33-34,40,52,54-55H,1-2,6-7,17-18,20,45H2,(H,47,56)(H,46,48,49)/t28-,33-,34-,40-/m1/s1
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n/an/an/an/a 123n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50263202
PNG
(CHEMBL4069296)
Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCCNc1nc(N)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C41H41F3N8O6S/c42-41(43,44)26-12-8-11-25(19-26)28-29(31(54)22-9-4-3-5-10-22)35(45)59-34(28)23-13-15-24(16-14-23)38(57)48-18-7-2-1-6-17-47-36-30-37(51-40(46)50-36)52(21-49-30)39-33(56)32(55)27(20-53)58-39/h3-5,8-16,19,21,27,32-33,39,53,55-56H,1-2,6-7,17-18,20,45H2,(H,48,57)(H3,46,47,50,51)/t27-,32-,33-,39-/m1/s1
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n/an/an/an/a 257n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50263203
PNG
(CHEMBL4077152)
Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCCNc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C41H39ClF3N7O6S/c42-40-50-36(30-37(51-40)52(21-49-30)39-33(56)32(55)27(20-53)58-39)47-17-6-1-2-7-18-48-38(57)24-15-13-23(14-16-24)34-28(25-11-8-12-26(19-25)41(43,44)45)29(35(46)59-34)31(54)22-9-4-3-5-10-22/h3-5,8-16,19,21,27,32-33,39,53,55-56H,1-2,6-7,17-18,20,46H2,(H,48,57)(H,47,50,51)/t27-,32-,33-,39-/m1/s1
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n/an/an/an/a 135n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50263204
PNG
(CHEMBL4085418)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=O)c3ccc(cc3)-c3sc(N)c(C(=O)c4ccccc4)c3-c3cccc(c3)C(F)(F)F)ncnc12 |r|
Show InChI InChI=1S/C43H43F3N8O6S/c1-2-48-41(59)35-33(56)34(57)42(60-35)54-23-53-31-38(51-22-52-39(31)54)49-19-8-3-4-9-20-50-40(58)26-17-15-25(16-18-26)36-29(27-13-10-14-28(21-27)43(44,45)46)30(37(47)61-36)32(55)24-11-6-5-7-12-24/h5-7,10-18,21-23,33-35,42,56-57H,2-4,8-9,19-20,47H2,1H3,(H,48,59)(H,50,58)(H,49,51,52)/t33-,34+,35-,42+/m0/s1
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n/an/an/an/a 56n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50263177
PNG
(CHEMBL4078771)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=O)c3cccc(c3)-c3cc(cs3)C(=O)c3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C34H36N6O6S/c41-17-25-29(43)30(44)34(46-25)40-20-39-27-31(37-19-38-32(27)40)35-13-6-1-2-7-14-36-33(45)23-12-8-11-22(15-23)26-16-24(18-47-26)28(42)21-9-4-3-5-10-21/h3-5,8-12,15-16,18-20,25,29-30,34,41,43-44H,1-2,6-7,13-14,17H2,(H,36,45)(H,35,37,38)/t25-,29-,30-,34-/m1/s1
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n/an/an/an/a 138n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50263208
PNG
(CHEMBL4101850)
Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1cccc(c1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C41H40F3N7O6S/c42-41(43,44)27-15-9-12-24(19-27)29-30(32(53)23-10-4-3-5-11-23)36(45)58-35(29)25-13-8-14-26(18-25)39(56)47-17-7-2-1-6-16-46-37-31-38(49-21-48-37)51(22-50-31)40-34(55)33(54)28(20-52)57-40/h3-5,8-15,18-19,21-22,28,33-34,40,52,54-55H,1-2,6-7,16-17,20,45H2,(H,47,56)(H,46,48,49)/t28-,33-,34-,40-/m1/s1
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n/an/an/an/a 105n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50263206
PNG
(CHEMBL4075186)
Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C42H42F3N7O6S/c43-42(44,45)28-13-9-12-27(20-28)30-31(33(54)24-10-5-4-6-11-24)37(46)59-36(30)25-14-16-26(17-15-25)40(57)48-19-8-3-1-2-7-18-47-38-32-39(50-22-49-38)52(23-51-32)41-35(56)34(55)29(21-53)58-41/h4-6,9-17,20,22-23,29,34-35,41,53,55-56H,1-3,7-8,18-19,21,46H2,(H,48,57)(H,47,49,50)/t29-,34-,35-,41-/m1/s1
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n/an/an/an/a 23n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50263204
PNG
(CHEMBL4085418)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=O)c3ccc(cc3)-c3sc(N)c(C(=O)c4ccccc4)c3-c3cccc(c3)C(F)(F)F)ncnc12 |r|
Show InChI InChI=1S/C43H43F3N8O6S/c1-2-48-41(59)35-33(56)34(57)42(60-35)54-23-53-31-38(51-22-52-39(31)54)49-19-8-3-4-9-20-50-40(58)26-17-15-25(16-18-26)36-29(27-13-10-14-28(21-27)43(44,45)46)30(37(47)61-36)32(55)24-11-6-5-7-12-24/h5-7,10-18,21-23,33-35,42,56-57H,2-4,8-9,19-20,47H2,1H3,(H,48,59)(H,50,58)(H,49,51,52)/t33-,34+,35-,42+/m0/s1
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n/an/an/an/a 76n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 min...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50263205
PNG
(CHEMBL4063841)
Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C40H38F3N7O6S/c41-40(42,43)26-11-7-10-25(18-26)28-29(31(52)22-8-3-1-4-9-22)35(44)57-34(28)23-12-14-24(15-13-23)38(55)46-17-6-2-5-16-45-36-30-37(48-20-47-36)50(21-49-30)39-33(54)32(53)27(19-51)56-39/h1,3-4,7-15,18,20-21,27,32-33,39,51,53-54H,2,5-6,16-17,19,44H2,(H,46,55)(H,45,47,48)/t27-,32-,33-,39-/m1/s1
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n/an/an/an/a 63n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 min...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50263206
PNG
(CHEMBL4075186)
Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C42H42F3N7O6S/c43-42(44,45)28-13-9-12-27(20-28)30-31(33(54)24-10-5-4-6-11-24)37(46)59-36(30)25-14-16-26(17-15-25)40(57)48-19-8-3-1-2-7-18-47-38-32-39(50-22-49-38)52(23-51-32)41-35(56)34(55)29(21-53)58-41/h4-6,9-17,20,22-23,29,34-35,41,53,55-56H,1-3,7-8,18-19,21,46H2,(H,48,57)(H,47,49,50)/t29-,34-,35-,41-/m1/s1
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n/an/an/an/a 468n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 min...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50263208
PNG
(CHEMBL4101850)
Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1cccc(c1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C41H40F3N7O6S/c42-41(43,44)27-15-9-12-24(19-27)29-30(32(53)23-10-4-3-5-11-23)36(45)58-35(29)25-13-8-14-26(18-25)39(56)47-17-7-2-1-6-16-46-37-31-38(49-21-48-37)51(22-50-31)40-34(55)33(54)28(20-52)57-40/h3-5,8-15,18-19,21-22,28,33-34,40,52,54-55H,1-2,6-7,16-17,20,45H2,(H,47,56)(H,46,48,49)/t28-,33-,34-,40-/m1/s1
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n/an/an/an/a 35n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 min...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(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


Assay Description
Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 min...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50263203
PNG
(CHEMBL4077152)
Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCCNc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C41H39ClF3N7O6S/c42-40-50-36(30-37(51-40)52(21-49-30)39-33(56)32(55)27(20-53)58-39)47-17-6-1-2-7-18-48-38(57)24-15-13-23(14-16-24)34-28(25-11-8-12-26(19-25)41(43,44)45)29(35(46)59-34)31(54)22-9-4-3-5-10-22/h3-5,8-16,19,21,27,32-33,39,53,55-56H,1-2,6-7,17-18,20,46H2,(H,48,57)(H,47,50,51)/t27-,32-,33-,39-/m1/s1
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n/an/an/an/a 19n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 min...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50263200
PNG
(CHEMBL4105473)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=O)c3ccc(cc3)-c3scc(C(=O)c4ccccc4)c3-c3cccc(c3)C(F)(F)F)ncnc12 |r|
Show InChI InChI=1S/C41H39F3N6O6S/c42-41(43,44)28-12-8-11-27(19-28)31-29(33(52)24-9-4-3-5-10-24)21-57-36(31)25-13-15-26(16-14-25)39(55)46-18-7-2-1-6-17-45-37-32-38(48-22-47-37)50(23-49-32)40-35(54)34(53)30(20-51)56-40/h3-5,8-16,19,21-23,30,34-35,40,51,53-54H,1-2,6-7,17-18,20H2,(H,46,55)(H,45,47,48)/t30-,34-,35-,40-/m1/s1
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n/an/an/an/a 562n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50263180
PNG
(CHEMBL4081224)
Show SMILES Nc1cc(c(s1)-c1ccc(cc1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C34H36F3N7O5S/c35-34(36,37)22-7-5-6-21(14-22)23-15-25(38)50-29(23)19-8-10-20(11-9-19)32(48)40-13-4-2-1-3-12-39-30-26-31(42-17-41-30)44(18-43-26)33-28(47)27(46)24(16-45)49-33/h5-11,14-15,17-18,24,27-28,33,45-47H,1-4,12-13,16,38H2,(H,40,48)(H,39,41,42)/t24-,27-,28-,33-/m1/s1
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n/an/an/an/a 110n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50263181
PNG
(CHEMBL4076495)
Show SMILES Nc1sc(cc1C(=O)c1ccccc1)-c1ccc(cc1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C34H37N7O6S/c35-30-23(27(43)21-8-4-3-5-9-21)16-25(48-30)20-10-12-22(13-11-20)33(46)37-15-7-2-1-6-14-36-31-26-32(39-18-38-31)41(19-40-26)34-29(45)28(44)24(17-42)47-34/h3-5,8-13,16,18-19,24,28-29,34,42,44-45H,1-2,6-7,14-15,17,35H2,(H,37,46)(H,36,38,39)/t24-,28-,29-,34-/m1/s1
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n/an/an/an/a 30n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
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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n/an/an/an/a 0.759n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50263207
PNG
(CHEMBL4086624)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=O)c3cccc(c3)-c3cccs3)ncnc12 |r|
Show InChI InChI=1S/C27H32N6O5S/c34-14-19-22(35)23(36)27(38-19)33-16-32-21-24(30-15-31-25(21)33)28-10-3-1-2-4-11-29-26(37)18-8-5-7-17(13-18)20-9-6-12-39-20/h5-9,12-13,15-16,19,22-23,27,34-36H,1-4,10-11,14H2,(H,29,37)(H,28,30,31)/t19-,22-,23-,27-/m1/s1
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n/an/an/an/a 234n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50263200
PNG
(CHEMBL4105473)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=O)c3ccc(cc3)-c3scc(C(=O)c4ccccc4)c3-c3cccc(c3)C(F)(F)F)ncnc12 |r|
Show InChI InChI=1S/C41H39F3N6O6S/c42-41(43,44)28-12-8-11-27(19-28)31-29(33(52)24-9-4-3-5-10-24)21-57-36(31)25-13-15-26(16-14-25)39(55)46-18-7-2-1-6-17-45-37-32-38(48-22-47-37)50(23-49-32)40-35(54)34(53)30(20-51)56-40/h3-5,8-16,19,21-23,30,34-35,40,51,53-54H,1-2,6-7,17-18,20H2,(H,46,55)(H,45,47,48)/t30-,34-,35-,40-/m1/s1
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n/an/an/an/a 148n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 min...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50263208
PNG
(CHEMBL4101850)
Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1cccc(c1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C41H40F3N7O6S/c42-41(43,44)27-15-9-12-24(19-27)29-30(32(53)23-10-4-3-5-11-23)36(45)58-35(29)25-13-8-14-26(18-25)39(56)47-17-7-2-1-6-16-46-37-31-38(49-21-48-37)51(22-50-31)40-34(55)33(54)28(20-52)57-40/h3-5,8-15,18-19,21-22,28,33-34,40,52,54-55H,1-2,6-7,16-17,20,45H2,(H,47,56)(H,46,48,49)/t28-,33-,34-,40-/m1/s1
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n/an/an/an/a 148n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mi...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50263182
PNG
(CHEMBL4089092)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=O)c3ccc(cc3)-c3sccc3-c3cccc(c3)C(F)(F)F)ncnc12 |r|
Show InChI InChI=1S/C34H35F3N6O5S/c35-34(36,37)23-7-5-6-22(16-23)24-12-15-49-29(24)20-8-10-21(11-9-20)32(47)39-14-4-2-1-3-13-38-30-26-31(41-18-40-30)43(19-42-26)33-28(46)27(45)25(17-44)48-33/h5-12,15-16,18-19,25,27-28,33,44-46H,1-4,13-14,17H2,(H,39,47)(H,38,40,41)/t25-,27-,28-,33-/m1/s1
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n/an/an/an/a 170n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50263180
PNG
(CHEMBL4081224)
Show SMILES Nc1cc(c(s1)-c1ccc(cc1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C34H36F3N7O5S/c35-34(36,37)22-7-5-6-21(14-22)23-15-25(38)50-29(23)19-8-10-20(11-9-19)32(48)40-13-4-2-1-3-12-39-30-26-31(42-17-41-30)44(18-43-26)33-28(47)27(46)24(16-45)49-33/h5-11,14-15,17-18,24,27-28,33,45-47H,1-4,12-13,16,38H2,(H,40,48)(H,39,41,42)/t24-,27-,28-,33-/m1/s1
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n/an/an/an/a 2.69E+3n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mi...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50263181
PNG
(CHEMBL4076495)
Show SMILES Nc1sc(cc1C(=O)c1ccccc1)-c1ccc(cc1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C34H37N7O6S/c35-30-23(27(43)21-8-4-3-5-9-21)16-25(48-30)20-10-12-22(13-11-20)33(46)37-15-7-2-1-6-14-36-31-26-32(39-18-38-31)41(19-40-26)34-29(45)28(44)24(17-42)47-34/h3-5,8-13,16,18-19,24,28-29,34,42,44-45H,1-2,6-7,14-15,17,35H2,(H,37,46)(H,36,38,39)/t24-,28-,29-,34-/m1/s1
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n/an/an/an/a 355n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mi...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50263177
PNG
(CHEMBL4078771)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=O)c3cccc(c3)-c3cc(cs3)C(=O)c3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C34H36N6O6S/c41-17-25-29(43)30(44)34(46-25)40-20-39-27-31(37-19-38-32(27)40)35-13-6-1-2-7-14-36-33(45)23-12-8-11-22(15-23)26-16-24(18-47-26)28(42)21-9-4-3-5-10-21/h3-5,8-12,15-16,18-20,25,29-30,34,41,43-44H,1-2,6-7,13-14,17H2,(H,36,45)(H,35,37,38)/t25-,29-,30-,34-/m1/s1
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n/an/an/an/a 437n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mi...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50263179
PNG
(CHEMBL4096796)
Show SMILES Nc1ccc(s1)-c1cccc(c1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H33N7O5S/c28-20-9-8-19(40-20)16-6-5-7-17(12-16)26(38)30-11-4-2-1-3-10-29-24-21-25(32-14-31-24)34(15-33-21)27-23(37)22(36)18(13-35)39-27/h5-9,12,14-15,18,22-23,27,35-37H,1-4,10-11,13,28H2,(H,30,38)(H,29,31,32)/t18-,22-,23-,27-/m1/s1
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n/an/an/an/a 1.07E+3n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mi...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50263207
PNG
(CHEMBL4086624)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=O)c3cccc(c3)-c3cccs3)ncnc12 |r|
Show InChI InChI=1S/C27H32N6O5S/c34-14-19-22(35)23(36)27(38-19)33-16-32-21-24(30-15-31-25(21)33)28-10-3-1-2-4-11-29-26(37)18-8-5-7-17(13-18)20-9-6-12-39-20/h5-9,12-13,15-16,19,22-23,27,34-36H,1-4,10-11,14H2,(H,29,37)(H,28,30,31)/t19-,22-,23-,27-/m1/s1
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n/an/an/an/a 1.32E+3n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mi...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
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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n/an/an/an/a 3.30n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mi...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50263201
PNG
(CHEMBL4104819)
Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C41H40F3N7O6S/c42-41(43,44)27-12-8-11-26(19-27)29-30(32(53)23-9-4-3-5-10-23)36(45)58-35(29)24-13-15-25(16-14-24)39(56)47-18-7-2-1-6-17-46-37-31-38(49-21-48-37)51(22-50-31)40-34(55)33(54)28(20-52)57-40/h3-5,8-16,19,21-22,28,33-34,40,52,54-55H,1-2,6-7,17-18,20,45H2,(H,47,56)(H,46,48,49)/t28-,33-,34-,40-/m1/s1
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n/an/an/an/a 2.29E+3n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mi...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50263202
PNG
(CHEMBL4069296)
Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCCNc1nc(N)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C41H41F3N8O6S/c42-41(43,44)26-12-8-11-25(19-26)28-29(31(54)22-9-4-3-5-10-22)35(45)59-34(28)23-13-15-24(16-14-23)38(57)48-18-7-2-1-6-17-47-36-30-37(51-40(46)50-36)52(21-49-30)39-33(56)32(55)27(20-53)58-39/h3-5,8-16,19,21,27,32-33,39,53,55-56H,1-2,6-7,17-18,20,45H2,(H,48,57)(H3,46,47,50,51)/t27-,32-,33-,39-/m1/s1
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n/an/an/an/a 759n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mi...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50263205
PNG
(CHEMBL4063841)
Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C40H38F3N7O6S/c41-40(42,43)26-11-7-10-25(18-26)28-29(31(52)22-8-3-1-4-9-22)35(44)57-34(28)23-12-14-24(15-13-23)38(55)46-17-6-2-5-16-45-36-30-37(48-20-47-36)50(21-49-30)39-33(54)32(53)27(19-51)56-39/h1,3-4,7-15,18,20-21,27,32-33,39,51,53-54H,2,5-6,16-17,19,44H2,(H,46,55)(H,45,47,48)/t27-,32-,33-,39-/m1/s1
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n/an/an/an/a 3.63E+3n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mi...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50263206
PNG
(CHEMBL4075186)
Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C42H42F3N7O6S/c43-42(44,45)28-13-9-12-27(20-28)30-31(33(54)24-10-5-4-6-11-24)37(46)59-36(30)25-14-16-26(17-15-25)40(57)48-19-8-3-1-2-7-18-47-38-32-39(50-22-49-38)52(23-51-32)41-35(56)34(55)29(21-53)58-41/h4-6,9-17,20,22-23,29,34-35,41,53,55-56H,1-3,7-8,18-19,21,46H2,(H,48,57)(H,47,49,50)/t29-,34-,35-,41-/m1/s1
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n/an/an/an/a 4.90E+3n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mi...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50263199
PNG
(CHEMBL4076565)
Show SMILES CC(=O)Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C43H42F3N7O7S/c1-24(55)52-41-32(34(56)25-10-5-4-6-11-25)31(28-12-9-13-29(20-28)43(44,45)46)37(61-41)26-14-16-27(17-15-26)40(59)48-19-8-3-2-7-18-47-38-33-39(50-22-49-38)53(23-51-33)42-36(58)35(57)30(21-54)60-42/h4-6,9-17,20,22-23,30,35-36,42,54,57-58H,2-3,7-8,18-19,21H2,1H3,(H,48,59)(H,52,55)(H,47,49,50)/t30-,35-,36-,42-/m1/s1
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n/an/an/an/a 138n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50263198
PNG
(CHEMBL4072009)
Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccccc1C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C41H40F3N7O6S/c42-41(43,44)25-14-10-13-24(19-25)29-30(32(53)23-11-4-3-5-12-23)36(45)58-35(29)26-15-6-7-16-27(26)39(56)47-18-9-2-1-8-17-46-37-31-38(49-21-48-37)51(22-50-31)40-34(55)33(54)28(20-52)57-40/h3-7,10-16,19,21-22,28,33-34,40,52,54-55H,1-2,8-9,17-18,20,45H2,(H,47,56)(H,46,48,49)/t28-,33-,34-,40-/m1/s1
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n/an/an/an/a 1.29E+3n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50263200
PNG
(CHEMBL4105473)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=O)c3ccc(cc3)-c3scc(C(=O)c4ccccc4)c3-c3cccc(c3)C(F)(F)F)ncnc12 |r|
Show InChI InChI=1S/C41H39F3N6O6S/c42-41(43,44)28-12-8-11-27(19-28)31-29(33(52)24-9-4-3-5-10-24)21-57-36(31)25-13-15-26(16-14-25)39(55)46-18-7-2-1-6-17-45-37-32-38(48-22-47-37)50(23-49-32)40-35(54)34(53)30(20-51)56-40/h3-5,8-16,19,21-23,30,34-35,40,51,53-54H,1-2,6-7,17-18,20H2,(H,46,55)(H,45,47,48)/t30-,34-,35-,40-/m1/s1
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n/an/an/an/a 2.88E+3n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mi...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50263204
PNG
(CHEMBL4085418)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=O)c3ccc(cc3)-c3sc(N)c(C(=O)c4ccccc4)c3-c3cccc(c3)C(F)(F)F)ncnc12 |r|
Show InChI InChI=1S/C43H43F3N8O6S/c1-2-48-41(59)35-33(56)34(57)42(60-35)54-23-53-31-38(51-22-52-39(31)54)49-19-8-3-4-9-20-50-40(58)26-17-15-25(16-18-26)36-29(27-13-10-14-28(21-27)43(44,45)46)30(37(47)61-36)32(55)24-11-6-5-7-12-24/h5-7,10-18,21-23,33-35,42,56-57H,2-4,8-9,19-20,47H2,1H3,(H,48,59)(H,50,58)(H,49,51,52)/t33-,34+,35-,42+/m0/s1
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n/an/an/an/a 56n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mi...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50263203
PNG
(CHEMBL4077152)
Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCCNc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C41H39ClF3N7O6S/c42-40-50-36(30-37(51-40)52(21-49-30)39-33(56)32(55)27(20-53)58-39)47-17-6-1-2-7-18-48-38(57)24-15-13-23(14-16-24)34-28(25-11-8-12-26(19-25)41(43,44)45)29(35(46)59-34)31(54)22-9-4-3-5-10-22/h3-5,8-16,19,21,27,32-33,39,53,55-56H,1-2,6-7,17-18,20,46H2,(H,48,57)(H,47,50,51)/t27-,32-,33-,39-/m1/s1
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n/an/an/an/a 145n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mi...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50263205
PNG
(CHEMBL4063841)
Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C40H38F3N7O6S/c41-40(42,43)26-11-7-10-25(18-26)28-29(31(52)22-8-3-1-4-9-22)35(44)57-34(28)23-12-14-24(15-13-23)38(55)46-17-6-2-5-16-45-36-30-37(48-20-47-36)50(21-49-30)39-33(54)32(53)27(19-51)56-39/h1,3-4,7-15,18,20-21,27,32-33,39,51,53-54H,2,5-6,16-17,19,44H2,(H,46,55)(H,45,47,48)/t27-,32-,33-,39-/m1/s1
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n/an/an/an/a 95n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50263182
PNG
(CHEMBL4089092)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=O)c3ccc(cc3)-c3sccc3-c3cccc(c3)C(F)(F)F)ncnc12 |r|
Show InChI InChI=1S/C34H35F3N6O5S/c35-34(36,37)23-7-5-6-22(16-23)24-12-15-49-29(24)20-8-10-21(11-9-20)32(47)39-14-4-2-1-3-13-38-30-26-31(41-18-40-30)43(19-42-26)33-28(46)27(45)25(17-44)48-33/h5-12,15-16,18-19,25,27-28,33,44-46H,1-4,13-14,17H2,(H,39,47)(H,38,40,41)/t25-,27-,28-,33-/m1/s1
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n/an/an/an/a 646n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mi...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50263199
PNG
(CHEMBL4076565)
Show SMILES CC(=O)Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C43H42F3N7O7S/c1-24(55)52-41-32(34(56)25-10-5-4-6-11-25)31(28-12-9-13-29(20-28)43(44,45)46)37(61-41)26-14-16-27(17-15-26)40(59)48-19-8-3-2-7-18-47-38-33-39(50-22-49-38)53(23-51-33)42-36(58)35(57)30(21-54)60-42/h4-6,9-17,20,22-23,30,35-36,42,54,57-58H,2-3,7-8,18-19,21H2,1H3,(H,48,59)(H,52,55)(H,47,49,50)/t30-,35-,36-,42-/m1/s1
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n/an/an/an/a 2.34E+3n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mi...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50263179
PNG
(CHEMBL4096796)
Show SMILES Nc1ccc(s1)-c1cccc(c1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H33N7O5S/c28-20-9-8-19(40-20)16-6-5-7-17(12-16)26(38)30-11-4-2-1-3-10-29-24-21-25(32-14-31-24)34(15-33-21)27-23(37)22(36)18(13-35)39-27/h5-9,12,14-15,18,22-23,27,35-37H,1-4,10-11,13,28H2,(H,30,38)(H,29,31,32)/t18-,22-,23-,27-/m1/s1
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n/an/an/an/a 60n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 min...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50263207
PNG
(CHEMBL4086624)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=O)c3cccc(c3)-c3cccs3)ncnc12 |r|
Show InChI InChI=1S/C27H32N6O5S/c34-14-19-22(35)23(36)27(38-19)33-16-32-21-24(30-15-31-25(21)33)28-10-3-1-2-4-11-29-26(37)18-8-5-7-17(13-18)20-9-6-12-39-20/h5-9,12-13,15-16,19,22-23,27,34-36H,1-4,10-11,14H2,(H,29,37)(H,28,30,31)/t19-,22-,23-,27-/m1/s1
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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


Assay Description
Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 min...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
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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n/an/an/an/a 14n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A3AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50263201
PNG
(CHEMBL4104819)
Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C41H40F3N7O6S/c42-41(43,44)27-12-8-11-26(19-27)29-30(32(53)23-9-4-3-5-10-23)36(45)58-35(29)24-13-15-25(16-14-24)39(56)47-18-7-2-1-6-17-46-37-31-38(49-21-48-37)51(22-50-31)40-34(55)33(54)28(20-52)57-40/h3-5,8-16,19,21-22,28,33-34,40,52,54-55H,1-2,6-7,17-18,20,45H2,(H,47,56)(H,46,48,49)/t28-,33-,34-,40-/m1/s1
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n/an/an/an/a 794n/an/an/an/a



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

Curated by ChEMBL


Assay Description
Agonist activity at human A3AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins...

J Med Chem 61: 2087-2103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00047
BindingDB Entry DOI: 10.7270/Q21J9D7Z
More data for this
Ligand-Target Pair
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