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PubMed code 22738238

Compile data set for download or QSAR
Found 29 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A1


(Homo sapiens (human))
BDBM50395123
PNG
(CHEMBL2163560)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C15H21ClN5O7P/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(23)10(22)8(28-14)5-27-29(24,25)26/h6-8,10-11,14,22-23H,1-5H2,(H,18,19,20)(H2,24,25,26)/p-2/t8-,10-,11-,14-/m1/s1
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25n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Displacement of [3H]2-chloro-N6-cyclopentyladenosine from human A1AR


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50395122
PNG
(CHEMBL2163561)
Show SMILES COP(=O)(OC)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C17H25ClN5O7P/c1-27-31(26,28-2)29-7-10-12(24)13(25)16(30-10)23-8-19-11-14(20-9-5-3-4-6-9)21-17(18)22-15(11)23/h8-10,12-13,16,24-25H,3-7H2,1-2H3,(H,20,21,22)/t10-,12-,13-,16-/m1/s1
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36n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Displacement of [3H]2-chloro-N6-cyclopentyladenosine from human A1AR


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50395122
PNG
(CHEMBL2163561)
Show SMILES COP(=O)(OC)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C17H25ClN5O7P/c1-27-31(26,28-2)29-7-10-12(24)13(25)16(30-10)23-8-19-11-14(20-9-5-3-4-6-9)21-17(18)22-15(11)23/h8-10,12-13,16,24-25H,3-7H2,1-2H3,(H,20,21,22)/t10-,12-,13-,16-/m1/s1
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450n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Displacement of [3H]2-chloro-N6-cyclopentyladenosine from human A3AR


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50395123
PNG
(CHEMBL2163560)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C15H21ClN5O7P/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(23)10(22)8(28-14)5-27-29(24,25)26/h6-8,10-11,14,22-23H,1-5H2,(H,18,19,20)(H2,24,25,26)/p-2/t8-,10-,11-,14-/m1/s1
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1.30E+3n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Displacement of [3H]2-chloro-N6-cyclopentyladenosine from human A3AR


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50395123
PNG
(CHEMBL2163560)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C15H21ClN5O7P/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(23)10(22)8(28-14)5-27-29(24,25)26/h6-8,10-11,14,22-23H,1-5H2,(H,18,19,20)(H2,24,25,26)/p-2/t8-,10-,11-,14-/m1/s1
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1.60E+3n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Displacement of [3H]2-chloro-N6-cyclopentyladenosine from human A2AR


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50395122
PNG
(CHEMBL2163561)
Show SMILES COP(=O)(OC)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C17H25ClN5O7P/c1-27-31(26,28-2)29-7-10-12(24)13(25)16(30-10)23-8-19-11-14(20-9-5-3-4-6-9)21-17(18)22-15(11)23/h8-10,12-13,16,24-25H,3-7H2,1-2H3,(H,20,21,22)/t10-,12-,13-,16-/m1/s1
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4.70E+3n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Displacement of [3H]2-chloro-N6-cyclopentyladenosine from human A2AR


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50395133
PNG
(CHEMBL2163559)
Show SMILES COP(=O)(OC)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C17H26N5O7P/c1-26-30(25,27-2)28-7-11-13(23)14(24)17(29-11)22-9-20-12-15(18-8-19-16(12)22)21-10-5-3-4-6-10/h8-11,13-14,17,23-24H,3-7H2,1-2H3,(H,18,19,21)/t11-,13-,14-,17-/m1/s1
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n/an/an/an/a 4.40E+3n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins ...


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50395134
PNG
(CHEMBL2163558)
Show SMILES O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H22N5O7P/c21-11-9(5-26-28(23,24)25)27-15(12(11)22)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-22H,1-5H2,(H,16,17,19)(H2,23,24,25)/p-2/t9-,11-,12-,15-/m1/s1
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n/an/an/an/a 100n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins ...


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50395135
PNG
(CHEMBL576739)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 440n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins ...


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM14487
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 1.41E+3n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR assessed as induction of Ca2+ ion mobilization by orthogonal functional assay


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50395124
PNG
(CHEMBL2163569)
Show SMILES COP(=O)(OC)O[C@@H]1CCC[C@H]1Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C17H25ClN5O8P/c1-28-32(27,29-2)31-9-5-3-4-8(9)20-14-11-15(22-17(18)21-14)23(7-19-11)16-13(26)12(25)10(6-24)30-16/h7-10,12-13,16,24-26H,3-6H2,1-2H3,(H,20,21,22)/t8-,9-,10-,12-,13-,16-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 10 mins by l...


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50395130
PNG
(CHEMBL2163564)
Show SMILES CCOC(=O)CNP(=O)(NCC(=O)OCC)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C23H35ClN7O9P/c1-3-37-15(32)9-26-41(36,27-10-16(33)38-4-2)39-11-14-18(34)19(35)22(40-14)31-12-25-17-20(28-13-7-5-6-8-13)29-23(24)30-21(17)31/h12-14,18-19,22,34-35H,3-11H2,1-2H3,(H2,26,27,36)(H,28,29,30)/t14-,18-,19-,22-/m1/s1
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n/an/an/an/a 530n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins ...


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50395128
PNG
(CHEMBL2163566)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(COP([O-])([O-])=O)Cc3ccccc3)nc(Cl)nc12
Show InChI InChI=1S/C19H23ClN5O8P/c20-19-23-16(22-11(8-32-34(29,30)31)6-10-4-2-1-3-5-10)13-17(24-19)25(9-21-13)18-15(28)14(27)12(7-26)33-18/h1-5,9,11-12,14-15,18,26-28H,6-8H2,(H,22,23,24)(H2,29,30,31)/p-2/t11?,12-,14-,15-,18-/m1/s1
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n/an/an/an/a 1.50E+3n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins ...


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50395123
PNG
(CHEMBL2163560)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C15H21ClN5O7P/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(23)10(22)8(28-14)5-27-29(24,25)26/h6-8,10-11,14,22-23H,1-5H2,(H,18,19,20)(H2,24,25,26)/p-2/t8-,10-,11-,14-/m1/s1
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n/an/an/an/a 72n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins ...


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM14487
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 39n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins ...


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50395127
PNG
(CHEMBL2163567)
Show SMILES COP(=O)(OC)OCC(Cc1ccccc1)Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H27ClN5O8P/c1-32-36(31,33-2)34-10-13(8-12-6-4-3-5-7-12)24-18-15-19(26-21(22)25-18)27(11-23-15)20-17(30)16(29)14(9-28)35-20/h3-7,11,13-14,16-17,20,28-30H,8-10H2,1-2H3,(H,24,25,26)/t13?,14-,16-,17-,20-/m1/s1
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n/an/an/an/a 5.40E+3n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins ...


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50395122
PNG
(CHEMBL2163561)
Show SMILES COP(=O)(OC)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C17H25ClN5O7P/c1-27-31(26,28-2)29-7-10-12(24)13(25)16(30-10)23-8-19-11-14(20-9-5-3-4-6-9)21-17(18)22-15(11)23/h8-10,12-13,16,24-25H,3-7H2,1-2H3,(H,20,21,22)/t10-,12-,13-,16-/m1/s1
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n/an/an/an/a 1.40E+3n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins ...


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM11940
PNG
(2-AMP | 2-Adenylic acid | Adenosine 2-monophosphat...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 490n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins ...


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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n/an/an/an/a 6.30n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 10 mins by l...


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50085658
PNG
((2R,3R,4S,5R)-2-(2-Chloro-6-cyclopentylamino-purin...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1
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n/an/an/an/a 14n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins ...


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50395122
PNG
(CHEMBL2163561)
Show SMILES COP(=O)(OC)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C17H25ClN5O7P/c1-27-31(26,28-2)29-7-10-12(24)13(25)16(30-10)23-8-19-11-14(20-9-5-3-4-6-9)21-17(18)22-15(11)23/h8-10,12-13,16,24-25H,3-7H2,1-2H3,(H,20,21,22)/t10-,12-,13-,16-/m1/s1
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n/an/an/an/a 520n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR assessed as induction of Ca2+ ion mobilization by orthogonal functional assay


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50395123
PNG
(CHEMBL2163560)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C15H21ClN5O7P/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(23)10(22)8(28-14)5-27-29(24,25)26/h6-8,10-11,14,22-23H,1-5H2,(H,18,19,20)(H2,24,25,26)/p-2/t8-,10-,11-,14-/m1/s1
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n/an/an/an/a 21n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR assessed as induction of Ca2+ ion mobilization by orthogonal functional assay


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50395132
PNG
(CHEMBL2163562)
Show SMILES CCOP(=O)(OCC)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C19H29ClN5O7P/c1-3-29-33(28,30-4-2)31-9-12-14(26)15(27)18(32-12)25-10-21-13-16(22-11-7-5-6-8-11)23-19(20)24-17(13)25/h10-12,14-15,18,26-27H,3-9H2,1-2H3,(H,22,23,24)/t12-,14-,15-,18-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins ...


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50395131
PNG
(CHEMBL2163563)
Show SMILES O[C@@H]1[C@@H](COP(=O)(OCCc2ccccc2)OCCc2ccccc2)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C31H37ClN5O7P/c32-31-35-28(34-23-13-7-8-14-23)25-29(36-31)37(20-33-25)30-27(39)26(38)24(44-30)19-43-45(40,41-17-15-21-9-3-1-4-10-21)42-18-16-22-11-5-2-6-12-22/h1-6,9-12,20,23-24,26-27,30,38-39H,7-8,13-19H2,(H,34,35,36)/t24-,26-,27-,30-/m1/s1
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n/an/an/an/a 6.10E+3n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins ...


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50395129
PNG
(CHEMBL2163565)
Show SMILES OCC(Cc1ccccc1)Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H22ClN5O5/c20-19-23-16(22-11(7-26)6-10-4-2-1-3-5-10)13-17(24-19)25(9-21-13)18-15(29)14(28)12(8-27)30-18/h1-5,9,11-12,14-15,18,26-29H,6-8H2,(H,22,23,24)/t11?,12-,14-,15-,18-/m1/s1
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n/an/an/an/a 550n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins ...


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50085658
PNG
((2R,3R,4S,5R)-2-(2-Chloro-6-cyclopentylamino-purin...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12
Show InChI InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1
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n/an/an/an/a 4.60n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 10 mins by l...


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 500n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins ...


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50395125
PNG
(CHEMBL2163570)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCC[C@H]3OP([O-])([O-])=O)nc(Cl)nc12
Show InChI InChI=1S/C15H21ClN5O8P/c16-15-19-12(18-6-2-1-3-7(6)29-30(25,26)27)9-13(20-15)21(5-17-9)14-11(24)10(23)8(4-22)28-14/h5-8,10-11,14,22-24H,1-4H2,(H,18,19,20)(H2,25,26,27)/p-2/t6-,7-,8-,10-,11-,14-/m1/s1
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n/an/an/an/a 120n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 10 mins by l...


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50395126
PNG
(CHEMBL2163568)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@H]3CCC[C@@H]3O)ncnc12
Show InChI InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8-,9+,11+,12+,15+/m0/s1
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n/an/an/an/a 5.90n/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 10 mins by l...


J Med Chem 55: 6467-77 (2012)


Article DOI: 10.1021/jm3004834
BindingDB Entry DOI: 10.7270/Q21J9BX3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%