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PubMed code 20385496

Compile data set for download or QSAR
Found 66 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 A3


(Homo sapiens (Human))		BDBM50317873
PNG
((2R,3R,4S,5R)-2-(6-(2-hydroxy-1,1,3,3-tetramethyli...)
Show SMILES CC1(C)N(O)C(C)(C)c2cc(NC3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12 |r,c:14|
Show InChI InChI=1S/C22H30N6O5/c1-21(2)12-6-5-11(7-13(12)22(3,4)28(21)32)26-18-15-19(24-9-23-18)27(10-25-15)20-17(31)16(30)14(8-29)33-20/h5-7,9-10,14,16-18,20,26,29-32H,8H2,1-4H3,(H,23,24)/t14-,16-,17-,18?,20-/m1/s1
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PubMed
 0.790n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50317893
PNG
(CHEMBL1095001 | N6-[4-(4-(3,5-Di-tert-butyl-4-hydr...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(NC(=O)CCC(=O)NCCc4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)ncnc12 |r|
Show InChI InChI=1S/C38H50N8O7/c1-37(2,3)24-16-22(17-25(29(24)49)38(4,5)6)14-15-40-26(47)12-13-27(48)45-23-10-8-21(9-11-23)18-41-33-28-34(43-19-42-33)46(20-44-28)36-31(51)30(50)32(53-36)35(52)39-7/h8-11,16-17,19-20,30-32,36,49-51H,12-15,18H2,1-7H3,(H,39,52)(H,40,47)(H,45,48)(H,41,42,43)/t30-,31+,32-,36+/m0/s1
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PubMed
 2.22n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50317887
PNG
(CHEMBL1094995 | N6-[4-[2-[3,5-di-tert-butylbenzami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CCNC(=O)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)cc3)ncnc12 |r|
Show InChI InChI=1S/C34H43N7O5/c1-33(2,3)21-14-20(15-22(16-21)34(4,5)6)30(44)36-13-12-19-8-10-23(11-9-19)40-28-24-29(38-17-37-28)41(18-39-24)32-26(43)25(42)27(46-32)31(45)35-7/h8-11,14-18,25-27,32,42-43H,12-13H2,1-7H3,(H,35,45)(H,36,44)(H,37,38,40)/t25-,26+,27-,32+/m0/s1
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 2.25n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50317888
PNG
(CHEMBL1094996 | N6-[4-[2-[3,4,5-Trimethoxybenzamid...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CCNC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)ncnc12 |r|
Show InChI InChI=1S/C29H33N7O8/c1-30-28(40)24-21(37)22(38)29(44-24)36-14-34-20-25(32-13-33-26(20)36)35-17-7-5-15(6-8-17)9-10-31-27(39)16-11-18(41-2)23(43-4)19(12-16)42-3/h5-8,11-14,21-22,24,29,37-38H,9-10H2,1-4H3,(H,30,40)(H,31,39)(H,32,33,35)/t21-,22+,24-,29+/m0/s1
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PubMed
 4.26n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50317892
PNG
(CHEMBL1095000 | N6-[4-[2-[3,4,5-Trimethoxybenzamid...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(CNC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)ncnc12 |r|
Show InChI InChI=1S/C29H33N7O8/c1-30-28(40)24-21(37)22(38)29(44-24)36-14-35-20-25(33-13-34-26(20)36)31-11-15-5-7-16(8-6-15)12-32-27(39)17-9-18(41-2)23(43-4)19(10-17)42-3/h5-10,13-14,21-22,24,29,37-38H,11-12H2,1-4H3,(H,30,40)(H,32,39)(H,31,33,34)/t21-,22+,24-,29+/m0/s1
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PubMed
 5.04n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50317890
PNG
(CHEMBL1094998 | N6-[4-[2-[3,5-Di-tert-butyl-4-hydr...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(CNC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)ncnc12 |r|
Show InChI InChI=1S/C34H43N7O6/c1-33(2,3)21-12-20(13-22(24(21)42)34(4,5)6)30(45)37-15-19-10-8-18(9-11-19)14-36-28-23-29(39-16-38-28)41(17-40-23)32-26(44)25(43)27(47-32)31(46)35-7/h8-13,16-17,25-27,32,42-44H,14-15H2,1-7H3,(H,35,46)(H,37,45)(H,36,38,39)/t25-,26+,27-,32+/m0/s1
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 5.63n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50292320
PNG
(CHEMBL400746 | N-(4-(9-((2R,3R,4S,5R)-3,4-dihydrox...)
Show SMILES CC1(C)N([O])C(C)(C)c2cc(ccc12)C(=O)NCCc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |^1:4|
Show InChI InChI=1S/C31H36N7O6/c1-30(2)20-10-7-18(13-21(20)31(3,4)38(30)43)28(42)32-12-11-17-5-8-19(9-6-17)36-26-23-27(34-15-33-26)37(16-35-23)29-25(41)24(40)22(14-39)44-29/h5-10,13,15-16,22,24-25,29,39-41H,11-12,14H2,1-4H3,(H,32,42)(H,33,34,36)/t22-,24-,25-,29-/m1/s1
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 7n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A3 receptor

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50317885
PNG
(CHEMBL1098715 | N6-(3,5-Di-tert-butyl-4-hydroxyphe...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCc3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)ncnc12 |r|
Show InChI InChI=1S/C27H38N6O5/c1-26(2,3)15-10-14(11-16(18(15)34)27(4,5)6)8-9-29-22-17-23(31-12-30-22)33(13-32-17)25-20(36)19(35)21(38-25)24(37)28-7/h10-13,19-21,25,34-36H,8-9H2,1-7H3,(H,28,37)(H,29,30,31)/t19-,20+,21-,25+/m0/s1
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 9n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50317891
PNG
(CHEMBL1094999 | N6-[4-[2-[3,5-Di-tert-butylbenzami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(CNC(=O)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)cc3)ncnc12 |r|
Show InChI InChI=1S/C34H43N7O5/c1-33(2,3)22-12-21(13-23(14-22)34(4,5)6)30(44)37-16-20-10-8-19(9-11-20)15-36-28-24-29(39-17-38-28)41(18-40-24)32-26(43)25(42)27(46-32)31(45)35-7/h8-14,17-18,25-27,32,42-43H,15-16H2,1-7H3,(H,35,45)(H,37,44)(H,36,38,39)/t25-,26+,27-,32+/m0/s1
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 9.02n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50317889
PNG
(CHEMBL1094997 | N6-[4-[2-[1,1,3,3-Tetramethylisoin...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CCNC(=O)c4ccc5c(c4)C(C)(C)N(O)C5(C)C)cc3)ncnc12 |r|
Show InChI InChI=1S/C32H38N8O6/c1-31(2)20-11-8-18(14-21(20)32(3,4)40(31)45)28(43)34-13-12-17-6-9-19(10-7-17)38-26-22-27(36-15-35-26)39(16-37-22)30-24(42)23(41)25(46-30)29(44)33-5/h6-11,14-16,23-25,30,41-42,45H,12-13H2,1-5H3,(H,33,44)(H,34,43)(H,35,36,38)/t23-,24+,25-,30+/m0/s1
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 25n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50317888
PNG
(CHEMBL1094996 | N6-[4-[2-[3,4,5-Trimethoxybenzamid...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CCNC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)ncnc12 |r|
Show InChI InChI=1S/C29H33N7O8/c1-30-28(40)24-21(37)22(38)29(44-24)36-14-34-20-25(32-13-33-26(20)36)35-17-7-5-15(6-8-17)9-10-31-27(39)16-11-18(41-2)23(43-4)19(12-16)42-3/h5-8,11-14,21-22,24,29,37-38H,9-10H2,1-4H3,(H,30,40)(H,31,39)(H,32,33,35)/t21-,22+,24-,29+/m0/s1
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 26.2n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50317878
PNG
(CHEMBL1098520 | N6-(4-(2-Aminoethyl)-2,6-di-tert-b...)
Show SMILES CC(C)(C)c1cc(CCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc(c1O)C(C)(C)C |r|
Show InChI InChI=1S/C26H37N5O5/c1-25(2,3)15-9-14(10-16(19(15)33)26(4,5)6)7-8-27-22-18-23(29-12-28-22)31(13-30-18)24-21(35)20(34)17(11-32)36-24/h9-10,12-13,17,20-21,24,32-35H,7-8,11H2,1-6H3,(H,27,28,29)/t17-,20-,21-,24-/m1/s1
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 30n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50317893
PNG
(CHEMBL1095001 | N6-[4-(4-(3,5-Di-tert-butyl-4-hydr...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(NC(=O)CCC(=O)NCCc4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)ncnc12 |r|
Show InChI InChI=1S/C38H50N8O7/c1-37(2,3)24-16-22(17-25(29(24)49)38(4,5)6)14-15-40-26(47)12-13-27(48)45-23-10-8-21(9-11-23)18-41-33-28-34(43-19-42-33)46(20-44-28)36-31(51)30(50)32(53-36)35(52)39-7/h8-11,16-17,19-20,30-32,36,49-51H,12-15,18H2,1-7H3,(H,39,52)(H,40,47)(H,45,48)(H,41,42,43)/t30-,31+,32-,36+/m0/s1
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 42.1n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50317886
PNG
(CHEMBL1094994 | N6-[4-[2-[3,5-Di-tert-butyl-4-hydr...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CCNC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)ncnc12 |r|
Show InChI InChI=1S/C34H43N7O6/c1-33(2,3)21-14-19(15-22(24(21)42)34(4,5)6)30(45)36-13-12-18-8-10-20(11-9-18)40-28-23-29(38-16-37-28)41(17-39-23)32-26(44)25(43)27(47-32)31(46)35-7/h8-11,14-17,25-27,32,42-44H,12-13H2,1-7H3,(H,35,46)(H,36,45)(H,37,38,40)/t25-,26+,27-,32+/m0/s1
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 45n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50317876
PNG
((2R,3R,4S,5R)-2-(6-(1-hydroxy-2,2,6,6-tetramethylp...)
Show SMILES CC1(C)CC(CC(C)(C)N1O)NC1NC=Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r,c:15|
Show InChI InChI=1S/C19H32N6O5/c1-18(2)5-10(6-19(3,4)25(18)29)23-15-12-16(21-8-20-15)24(9-22-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-15,17,23,26-29H,5-7H2,1-4H3,(H,20,21)/t11-,13-,14-,15?,17-/m1/s1
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 50n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50292322
PNG
((2R,3R,4S,5R)-2-(6-((1-hydroxy-2,2,5,5-tetramethyl...)
Show SMILES CC1(C)CC(CNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(C)(C)N1[O] |w:4.4,^1:29|
Show InChI InChI=1S/C19H29N6O5/c1-18(2)5-10(19(3,4)25(18)29)6-20-15-12-16(22-8-21-15)24(9-23-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-14,17,26-28H,5-7H2,1-4H3,(H,20,21,22)/t10?,11-,13-,14-,17-/m1/s1
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 50n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A3 receptor

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50292322
PNG
((2R,3R,4S,5R)-2-(6-((1-hydroxy-2,2,5,5-tetramethyl...)
Show SMILES CC1(C)CC(CNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(C)(C)N1[O] |w:4.4,^1:29|
Show InChI InChI=1S/C19H29N6O5/c1-18(2)5-10(19(3,4)25(18)29)6-20-15-12-16(22-8-21-15)24(9-23-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-14,17,26-28H,5-7H2,1-4H3,(H,20,21,22)/t10?,11-,13-,14-,17-/m1/s1
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 50n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50317889
PNG
(CHEMBL1094997 | N6-[4-[2-[1,1,3,3-Tetramethylisoin...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CCNC(=O)c4ccc5c(c4)C(C)(C)N(O)C5(C)C)cc3)ncnc12 |r|
Show InChI InChI=1S/C32H38N8O6/c1-31(2)20-11-8-18(14-21(20)32(3,4)40(31)45)28(43)34-13-12-17-6-9-19(10-7-17)38-26-22-27(36-15-35-26)39(16-37-22)30-24(42)23(41)25(46-30)29(44)33-5/h6-11,14-16,23-25,30,41-42,45H,12-13H2,1-5H3,(H,33,44)(H,34,43)(H,35,36,38)/t23-,24+,25-,30+/m0/s1
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 53.1n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50317880
PNG
(CHEMBL1099126 | N6-(1,1,3,3-Tetramethylisoindolin-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc4c(c3)C(C)(C)NC4(C)C)ncnc12 |r|
Show InChI InChI=1S/C23H29N7O4/c1-22(2)12-7-6-11(8-13(12)23(3,4)29-22)28-18-14-19(26-9-25-18)30(10-27-14)21-16(32)15(31)17(34-21)20(33)24-5/h6-10,15-17,21,29,31-32H,1-5H3,(H,24,33)(H,25,26,28)/t15-,16+,17-,21+/m0/s1
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 70n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50317892
PNG
(CHEMBL1095000 | N6-[4-[2-[3,4,5-Trimethoxybenzamid...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(CNC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)ncnc12 |r|
Show InChI InChI=1S/C29H33N7O8/c1-30-28(40)24-21(37)22(38)29(44-24)36-14-35-20-25(33-13-34-26(20)36)31-11-15-5-7-16(8-6-15)12-32-27(39)17-9-18(41-2)23(43-4)19(10-17)42-3/h5-10,13-14,21-22,24,29,37-38H,11-12H2,1-4H3,(H,30,40)(H,32,39)(H,31,33,34)/t21-,22+,24-,29+/m0/s1
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 76.8n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50317873
PNG
((2R,3R,4S,5R)-2-(6-(2-hydroxy-1,1,3,3-tetramethyli...)
Show SMILES CC1(C)N(O)C(C)(C)c2cc(NC3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12 |r,c:14|
Show InChI InChI=1S/C22H30N6O5/c1-21(2)12-6-5-11(7-13(12)22(3,4)28(21)32)26-18-15-19(24-9-23-18)27(10-25-15)20-17(31)16(30)14(8-29)33-20/h5-7,9-10,14,16-18,20,26,29-32H,8H2,1-4H3,(H,23,24)/t14-,16-,17-,18?,20-/m1/s1
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 100n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50317890
PNG
(CHEMBL1094998 | N6-[4-[2-[3,5-Di-tert-butyl-4-hydr...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(CNC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)ncnc12 |r|
Show InChI InChI=1S/C34H43N7O6/c1-33(2,3)21-12-20(13-22(24(21)42)34(4,5)6)30(45)37-15-19-10-8-18(9-11-19)14-36-28-23-29(39-16-38-28)41(17-40-23)32-26(44)25(43)27(47-32)31(46)35-7/h8-13,16-17,25-27,32,42-44H,14-15H2,1-7H3,(H,35,46)(H,37,45)(H,36,38,39)/t25-,26+,27-,32+/m0/s1
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 105n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50317891
PNG
(CHEMBL1094999 | N6-[4-[2-[3,5-Di-tert-butylbenzami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(CNC(=O)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)cc3)ncnc12 |r|
Show InChI InChI=1S/C34H43N7O5/c1-33(2,3)22-12-21(13-23(14-22)34(4,5)6)30(44)37-16-20-10-8-19(9-11-20)15-36-28-24-29(39-17-38-28)41(18-40-24)32-26(43)25(42)27(46-32)31(45)35-7/h8-14,17-18,25-27,32,42-43H,15-16H2,1-7H3,(H,35,45)(H,37,44)(H,36,38,39)/t25-,26+,27-,32+/m0/s1
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 128n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50317878
PNG
(CHEMBL1098520 | N6-(4-(2-Aminoethyl)-2,6-di-tert-b...)
Show SMILES CC(C)(C)c1cc(CCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc(c1O)C(C)(C)C |r|
Show InChI InChI=1S/C26H37N5O5/c1-25(2,3)15-9-14(10-16(19(15)33)26(4,5)6)7-8-27-22-18-23(29-12-28-22)31(13-30-18)24-21(35)20(34)17(11-32)36-24/h9-10,12-13,17,20-21,24,32-35H,7-8,11H2,1-6H3,(H,27,28,29)/t17-,20-,21-,24-/m1/s1
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 150n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50317886
PNG
(CHEMBL1094994 | N6-[4-[2-[3,5-Di-tert-butyl-4-hydr...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CCNC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)ncnc12 |r|
Show InChI InChI=1S/C34H43N7O6/c1-33(2,3)21-14-19(15-22(24(21)42)34(4,5)6)30(45)36-13-12-18-8-10-20(11-9-18)40-28-23-29(38-16-37-28)41(17-39-23)32-26(44)25(43)27(47-32)31(46)35-7/h8-11,14-17,25-27,32,42-44H,12-13H2,1-7H3,(H,35,46)(H,36,45)(H,37,38,40)/t25-,26+,27-,32+/m0/s1
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 243n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50317887
PNG
(CHEMBL1094995 | N6-[4-[2-[3,5-di-tert-butylbenzami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CCNC(=O)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)cc3)ncnc12 |r|
Show InChI InChI=1S/C34H43N7O5/c1-33(2,3)21-14-20(15-22(16-21)34(4,5)6)30(44)36-13-12-19-8-10-23(11-9-19)40-28-24-29(38-17-37-28)41(18-39-24)32-26(43)25(42)27(46-32)31(45)35-7/h8-11,14-18,25-27,32,42-43H,12-13H2,1-7H3,(H,35,45)(H,36,44)(H,37,38,40)/t25-,26+,27-,32+/m0/s1
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 245n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50317875
PNG
(CHEMBL1098184 | N6-(1,1,3,3-Tetramethylisoindolin-...)
Show SMILES CC1(C)N(O)C(C)(C)c2cc(CNC3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12 |r,c:15|
Show InChI InChI=1S/C23H32N6O5/c1-22(2)13-6-5-12(7-14(13)23(3,4)29(22)33)8-24-19-16-20(26-10-25-19)28(11-27-16)21-18(32)17(31)15(9-30)34-21/h5-7,10-11,15,17-19,21,24,30-33H,8-9H2,1-4H3,(H,25,26)/t15-,17-,18-,19?,21-/m1/s1
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 280n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50317874
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(1,1,3,3-tetr...)
Show SMILES CC1(C)NC(C)(C)c2cc(NC3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12 |r,c:13|
Show InChI InChI=1S/C22H30N6O4/c1-21(2)12-6-5-11(7-13(12)22(3,4)27-21)26-18-15-19(24-9-23-18)28(10-25-15)20-17(31)16(30)14(8-29)32-20/h5-7,9-10,14,16-18,20,26-27,29-31H,8H2,1-4H3,(H,23,24)/t14-,16-,17-,18?,20-/m1/s1
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 280n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50317874
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(1,1,3,3-tetr...)
Show SMILES CC1(C)NC(C)(C)c2cc(NC3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12 |r,c:13|
Show InChI InChI=1S/C22H30N6O4/c1-21(2)12-6-5-11(7-13(12)22(3,4)27-21)26-18-15-19(24-9-23-18)28(10-25-15)20-17(31)16(30)14(8-29)32-20/h5-7,9-10,14,16-18,20,26-27,29-31H,8H2,1-4H3,(H,23,24)/t14-,16-,17-,18?,20-/m1/s1
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 290n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50317881
PNG
(CHEMBL1099127 | N6-(1,1,3,3-Tetramethylisoindolin-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc4c(c3)C(C)(C)N(O)C4(C)C)ncnc12 |r|
Show InChI InChI=1S/C24H31N7O5/c1-23(2)13-7-6-12(8-14(13)24(3,4)31(23)35)9-26-19-15-20(28-10-27-19)30(11-29-15)22-17(33)16(32)18(36-22)21(34)25-5/h6-8,10-11,16-18,22,32-33,35H,9H2,1-5H3,(H,25,34)(H,26,27,28)/t16-,17+,18-,22+/m0/s1
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 320n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50317879
PNG
(CHEMBL1098521 | N6-(1,1,3,3-Tetramethylisoindolin-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc4c(c3)C(C)(C)N(O)C4(C)C)ncnc12 |r|
Show InChI InChI=1S/C23H29N7O5/c1-22(2)12-7-6-11(8-13(12)23(3,4)30(22)34)28-18-14-19(26-9-25-18)29(10-27-14)21-16(32)15(31)17(35-21)20(33)24-5/h6-10,15-17,21,31-32,34H,1-5H3,(H,24,33)(H,25,26,28)/t15-,16+,17-,21+/m0/s1
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 530n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50317884
PNG
(CHEMBL1098400 | N6-(2,2,5,5-Tetramethylpyrrolidin-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC3CC(C)(C)N(O)C3(C)C)ncnc12 |r|
Show InChI InChI=1S/C20H31N7O5/c1-19(2)6-10(20(3,4)27(19)31)7-22-15-11-16(24-8-23-15)26(9-25-11)18-13(29)12(28)14(32-18)17(30)21-5/h8-10,12-14,18,28-29,31H,6-7H2,1-5H3,(H,21,30)(H,22,23,24)/t10?,12-,13+,14-,18+/m0/s1
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 570n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50317885
PNG
(CHEMBL1098715 | N6-(3,5-Di-tert-butyl-4-hydroxyphe...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCc3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)ncnc12 |r|
Show InChI InChI=1S/C27H38N6O5/c1-26(2,3)15-10-14(11-16(18(15)34)27(4,5)6)8-9-29-22-17-23(31-12-30-22)33(13-32-17)25-20(36)19(35)21(38-25)24(37)28-7/h10-13,19-21,25,34-36H,8-9H2,1-7H3,(H,28,37)(H,29,30,31)/t19-,20+,21-,25+/m0/s1
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 620n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50317879
PNG
(CHEMBL1098521 | N6-(1,1,3,3-Tetramethylisoindolin-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc4c(c3)C(C)(C)N(O)C4(C)C)ncnc12 |r|
Show InChI InChI=1S/C23H29N7O5/c1-22(2)12-7-6-11(8-13(12)23(3,4)30(22)34)28-18-14-19(26-9-25-18)29(10-27-14)21-16(32)15(31)17(35-21)20(33)24-5/h6-10,15-17,21,31-32,34H,1-5H3,(H,24,33)(H,25,26,28)/t15-,16+,17-,21+/m0/s1
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 800n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50317883
PNG
(CHEMBL1099129 | N6-(2,2,6,6-Tetramethylpiperidin-4...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CC(C)(C)NC(C)(C)C3)ncnc12 |r|
Show InChI InChI=1S/C20H31N7O4/c1-19(2)6-10(7-20(3,4)26-19)25-15-11-16(23-8-22-15)27(9-24-11)18-13(29)12(28)14(31-18)17(30)21-5/h8-10,12-14,18,26,28-29H,6-7H2,1-5H3,(H,21,30)(H,22,23,25)/t12-,13+,14-,18+/m0/s1
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 960n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50317884
PNG
(CHEMBL1098400 | N6-(2,2,5,5-Tetramethylpyrrolidin-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC3CC(C)(C)N(O)C3(C)C)ncnc12 |r|
Show InChI InChI=1S/C20H31N7O5/c1-19(2)6-10(20(3,4)27(19)31)7-22-15-11-16(24-8-23-15)26(9-25-11)18-13(29)12(28)14(32-18)17(30)21-5/h8-10,12-14,18,28-29,31H,6-7H2,1-5H3,(H,21,30)(H,22,23,24)/t10?,12-,13+,14-,18+/m0/s1
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 1.02E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50317875
PNG
(CHEMBL1098184 | N6-(1,1,3,3-Tetramethylisoindolin-...)
Show SMILES CC1(C)N(O)C(C)(C)c2cc(CNC3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12 |r,c:15|
Show InChI InChI=1S/C23H32N6O5/c1-22(2)13-6-5-12(7-14(13)23(3,4)29(22)33)8-24-19-16-20(26-10-25-19)28(11-27-16)21-18(32)17(31)15(9-30)34-21/h5-7,10-11,15,17-19,21,24,30-33H,8-9H2,1-4H3,(H,25,26)/t15-,17-,18-,19?,21-/m1/s1
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 1.14E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50317880
PNG
(CHEMBL1099126 | N6-(1,1,3,3-Tetramethylisoindolin-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc4c(c3)C(C)(C)NC4(C)C)ncnc12 |r|
Show InChI InChI=1S/C23H29N7O4/c1-22(2)12-7-6-11(8-13(12)23(3,4)29-22)28-18-14-19(26-9-25-18)30(10-27-14)21-16(32)15(31)17(34-21)20(33)24-5/h6-10,15-17,21,29,31-32H,1-5H3,(H,24,33)(H,25,26,28)/t15-,16+,17-,21+/m0/s1
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 1.17E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50317881
PNG
(CHEMBL1099127 | N6-(1,1,3,3-Tetramethylisoindolin-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc4c(c3)C(C)(C)N(O)C4(C)C)ncnc12 |r|
Show InChI InChI=1S/C24H31N7O5/c1-23(2)13-7-6-12(8-14(13)24(3,4)31(23)35)9-26-19-15-20(28-10-27-19)30(11-29-15)22-17(33)16(32)18(36-22)21(34)25-5/h6-8,10-11,16-18,22,32-33,35H,9H2,1-5H3,(H,25,34)(H,26,27,28)/t16-,17+,18-,22+/m0/s1
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 1.29E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50317877
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(2,2,6,6-tetr...)
Show SMILES CC1(C)CC(CC(C)(C)N1)NC1NC=Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r,c:14|
Show InChI InChI=1S/C19H32N6O4/c1-18(2)5-10(6-19(3,4)24-18)23-15-12-16(21-8-20-15)25(9-22-12)17-14(28)13(27)11(7-26)29-17/h8-11,13-15,17,23-24,26-28H,5-7H2,1-4H3,(H,20,21)/t11-,13-,14-,15?,17-/m1/s1
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 1.58E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50317882
PNG
(CHEMBL1099128 | N6-(2,2,6,6-Tetramethylpiperidin-1...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CC(C)(C)N(O)C(C)(C)C3)ncnc12 |r|
Show InChI InChI=1S/C20H31N7O5/c1-19(2)6-10(7-20(3,4)27(19)31)25-15-11-16(23-8-22-15)26(9-24-11)18-13(29)12(28)14(32-18)17(30)21-5/h8-10,12-14,18,28-29,31H,6-7H2,1-5H3,(H,21,30)(H,22,23,25)/t12-,13+,14-,18+/m0/s1
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 1.89E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50317883
PNG
(CHEMBL1099129 | N6-(2,2,6,6-Tetramethylpiperidin-4...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CC(C)(C)NC(C)(C)C3)ncnc12 |r|
Show InChI InChI=1S/C20H31N7O4/c1-19(2)6-10(7-20(3,4)26-19)25-15-11-16(23-8-22-15)27(9-24-11)18-13(29)12(28)14(31-18)17(30)21-5/h8-10,12-14,18,26,28-29H,6-7H2,1-5H3,(H,21,30)(H,22,23,25)/t12-,13+,14-,18+/m0/s1
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 2.48E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50317882
PNG
(CHEMBL1099128 | N6-(2,2,6,6-Tetramethylpiperidin-1...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CC(C)(C)N(O)C(C)(C)C3)ncnc12 |r|
Show InChI InChI=1S/C20H31N7O5/c1-19(2)6-10(7-20(3,4)27(19)31)25-15-11-16(23-8-22-15)26(9-24-11)18-13(29)12(28)14(32-18)17(30)21-5/h8-10,12-14,18,28-29,31H,6-7H2,1-5H3,(H,21,30)(H,22,23,25)/t12-,13+,14-,18+/m0/s1
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 4.16E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50317876
PNG
((2R,3R,4S,5R)-2-(6-(1-hydroxy-2,2,6,6-tetramethylp...)
Show SMILES CC1(C)CC(CC(C)(C)N1O)NC1NC=Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r,c:15|
Show InChI InChI=1S/C19H32N6O5/c1-18(2)5-10(6-19(3,4)25(18)29)23-15-12-16(21-8-20-15)24(9-22-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-15,17,23,26-29H,5-7H2,1-4H3,(H,20,21)/t11-,13-,14-,15?,17-/m1/s1
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 8.56E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50317884
PNG
(CHEMBL1098400 | N6-(2,2,5,5-Tetramethylpyrrolidin-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC3CC(C)(C)N(O)C3(C)C)ncnc12 |r|
Show InChI InChI=1S/C20H31N7O5/c1-19(2)6-10(20(3,4)27(19)31)7-22-15-11-16(24-8-23-15)26(9-25-11)18-13(29)12(28)14(32-18)17(30)21-5/h8-10,12-14,18,28-29,31H,6-7H2,1-5H3,(H,21,30)(H,22,23,24)/t10?,12-,13+,14-,18+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50317881
PNG
(CHEMBL1099127 | N6-(1,1,3,3-Tetramethylisoindolin-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc4c(c3)C(C)(C)N(O)C4(C)C)ncnc12 |r|
Show InChI InChI=1S/C24H31N7O5/c1-23(2)13-7-6-12(8-14(13)24(3,4)31(23)35)9-26-19-15-20(28-10-27-19)30(11-29-15)22-17(33)16(32)18(36-22)21(34)25-5/h6-8,10-11,16-18,22,32-33,35H,9H2,1-5H3,(H,25,34)(H,26,27,28)/t16-,17+,18-,22+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50292322
PNG
((2R,3R,4S,5R)-2-(6-((1-hydroxy-2,2,5,5-tetramethyl...)
Show SMILES CC1(C)CC(CNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(C)(C)N1[O] |w:4.4,^1:29|
Show InChI InChI=1S/C19H29N6O5/c1-18(2)5-10(19(3,4)25(18)29)6-20-15-12-16(22-8-21-15)24(9-23-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-14,17,26-28H,5-7H2,1-4H3,(H,20,21,22)/t10?,11-,13-,14-,17-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50317885
PNG
(CHEMBL1098715 | N6-(3,5-Di-tert-butyl-4-hydroxyphe...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCc3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)ncnc12 |r|
Show InChI InChI=1S/C27H38N6O5/c1-26(2,3)15-10-14(11-16(18(15)34)27(4,5)6)8-9-29-22-17-23(31-12-30-22)33(13-32-17)25-20(36)19(35)21(38-25)24(37)28-7/h10-13,19-21,25,34-36H,8-9H2,1-7H3,(H,28,37)(H,29,30,31)/t19-,20+,21-,25+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50317893
PNG
(CHEMBL1095001 | N6-[4-(4-(3,5-Di-tert-butyl-4-hydr...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(NC(=O)CCC(=O)NCCc4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)ncnc12 |r|
Show InChI InChI=1S/C38H50N8O7/c1-37(2,3)24-16-22(17-25(29(24)49)38(4,5)6)14-15-40-26(47)12-13-27(48)45-23-10-8-21(9-11-23)18-41-33-28-34(43-19-42-33)46(20-44-28)36-31(51)30(50)32(53-36)35(52)39-7/h8-11,16-17,19-20,30-32,36,49-51H,12-15,18H2,1-7H3,(H,39,52)(H,40,47)(H,45,48)(H,41,42,43)/t30-,31+,32-,36+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50317876
PNG
((2R,3R,4S,5R)-2-(6-(1-hydroxy-2,2,6,6-tetramethylp...)
Show SMILES CC1(C)CC(CC(C)(C)N1O)NC1NC=Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r,c:15|
Show InChI InChI=1S/C19H32N6O5/c1-18(2)5-10(6-19(3,4)25(18)29)23-15-12-16(21-8-20-15)24(9-22-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-15,17,23,26-29H,5-7H2,1-4H3,(H,20,21)/t11-,13-,14-,15?,17-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50317890
PNG
(CHEMBL1094998 | N6-[4-[2-[3,5-Di-tert-butyl-4-hydr...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(CNC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)ncnc12 |r|
Show InChI InChI=1S/C34H43N7O6/c1-33(2,3)21-12-20(13-22(24(21)42)34(4,5)6)30(45)37-15-19-10-8-18(9-11-19)14-36-28-23-29(39-16-38-28)41(17-40-23)32-26(44)25(43)27(47-32)31(46)35-7/h8-13,16-17,25-27,32,42-44H,14-15H2,1-7H3,(H,35,46)(H,37,45)(H,36,38,39)/t25-,26+,27-,32+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50317875
PNG
(CHEMBL1098184 | N6-(1,1,3,3-Tetramethylisoindolin-...)
Show SMILES CC1(C)N(O)C(C)(C)c2cc(CNC3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12 |r,c:15|
Show InChI InChI=1S/C23H32N6O5/c1-22(2)13-6-5-12(7-14(13)23(3,4)29(22)33)8-24-19-16-20(26-10-25-19)28(11-27-16)21-18(32)17(31)15(9-30)34-21/h5-7,10-11,15,17-19,21,24,30-33H,8-9H2,1-4H3,(H,25,26)/t15-,17-,18-,19?,21-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50317882
PNG
(CHEMBL1099128 | N6-(2,2,6,6-Tetramethylpiperidin-1...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CC(C)(C)N(O)C(C)(C)C3)ncnc12 |r|
Show InChI InChI=1S/C20H31N7O5/c1-19(2)6-10(7-20(3,4)27(19)31)25-15-11-16(23-8-22-15)26(9-24-11)18-13(29)12(28)14(32-18)17(30)21-5/h8-10,12-14,18,28-29,31H,6-7H2,1-5H3,(H,21,30)(H,22,23,25)/t12-,13+,14-,18+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50317880
PNG
(CHEMBL1099126 | N6-(1,1,3,3-Tetramethylisoindolin-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc4c(c3)C(C)(C)NC4(C)C)ncnc12 |r|
Show InChI InChI=1S/C23H29N7O4/c1-22(2)12-7-6-11(8-13(12)23(3,4)29-22)28-18-14-19(26-9-25-18)30(10-27-14)21-16(32)15(31)17(34-21)20(33)24-5/h6-10,15-17,21,29,31-32H,1-5H3,(H,24,33)(H,25,26,28)/t15-,16+,17-,21+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50317873
PNG
((2R,3R,4S,5R)-2-(6-(2-hydroxy-1,1,3,3-tetramethyli...)
Show SMILES CC1(C)N(O)C(C)(C)c2cc(NC3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12 |r,c:14|
Show InChI InChI=1S/C22H30N6O5/c1-21(2)12-6-5-11(7-13(12)22(3,4)28(21)32)26-18-15-19(24-9-23-18)27(10-25-15)20-17(31)16(30)14(8-29)33-20/h5-7,9-10,14,16-18,20,26,29-32H,8H2,1-4H3,(H,23,24)/t14-,16-,17-,18?,20-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50317883
PNG
(CHEMBL1099129 | N6-(2,2,6,6-Tetramethylpiperidin-4...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CC(C)(C)NC(C)(C)C3)ncnc12 |r|
Show InChI InChI=1S/C20H31N7O4/c1-19(2)6-10(7-20(3,4)26-19)25-15-11-16(23-8-22-15)27(9-24-11)18-13(29)12(28)14(31-18)17(30)21-5/h8-10,12-14,18,26,28-29H,6-7H2,1-5H3,(H,21,30)(H,22,23,25)/t12-,13+,14-,18+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50317874
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(1,1,3,3-tetr...)
Show SMILES CC1(C)NC(C)(C)c2cc(NC3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12 |r,c:13|
Show InChI InChI=1S/C22H30N6O4/c1-21(2)12-6-5-11(7-13(12)22(3,4)27-21)26-18-15-19(24-9-23-18)28(10-25-15)20-17(31)16(30)14(8-29)32-20/h5-7,9-10,14,16-18,20,26-27,29-31H,8H2,1-4H3,(H,23,24)/t14-,16-,17-,18?,20-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50317892
PNG
(CHEMBL1095000 | N6-[4-[2-[3,4,5-Trimethoxybenzamid...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(CNC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)ncnc12 |r|
Show InChI InChI=1S/C29H33N7O8/c1-30-28(40)24-21(37)22(38)29(44-24)36-14-35-20-25(33-13-34-26(20)36)31-11-15-5-7-16(8-6-15)12-32-27(39)17-9-18(41-2)23(43-4)19(10-17)42-3/h5-10,13-14,21-22,24,29,37-38H,11-12H2,1-4H3,(H,30,40)(H,32,39)(H,31,33,34)/t21-,22+,24-,29+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50317887
PNG
(CHEMBL1094995 | N6-[4-[2-[3,5-di-tert-butylbenzami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CCNC(=O)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)cc3)ncnc12 |r|
Show InChI InChI=1S/C34H43N7O5/c1-33(2,3)21-14-20(15-22(16-21)34(4,5)6)30(44)36-13-12-19-8-10-23(11-9-19)40-28-24-29(38-17-37-28)41(18-39-24)32-26(43)25(42)27(46-32)31(45)35-7/h8-11,14-18,25-27,32,42-43H,12-13H2,1-7H3,(H,35,45)(H,36,44)(H,37,38,40)/t25-,26+,27-,32+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50317877
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(2,2,6,6-tetr...)
Show SMILES CC1(C)CC(CC(C)(C)N1)NC1NC=Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r,c:14|
Show InChI InChI=1S/C19H32N6O4/c1-18(2)5-10(6-19(3,4)24-18)23-15-12-16(21-8-20-15)25(9-22-12)17-14(28)13(27)11(7-26)29-17/h8-11,13-15,17,23-24,26-28H,5-7H2,1-4H3,(H,20,21)/t11-,13-,14-,15?,17-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50317891
PNG
(CHEMBL1094999 | N6-[4-[2-[3,5-Di-tert-butylbenzami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(CNC(=O)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)cc3)ncnc12 |r|
Show InChI InChI=1S/C34H43N7O5/c1-33(2,3)22-12-21(13-23(14-22)34(4,5)6)30(44)37-16-20-10-8-19(9-11-20)15-36-28-24-29(39-17-38-28)41(18-40-24)32-26(43)25(42)27(46-32)31(45)35-7/h8-14,17-18,25-27,32,42-43H,15-16H2,1-7H3,(H,35,45)(H,37,44)(H,36,38,39)/t25-,26+,27-,32+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50317879
PNG
(CHEMBL1098521 | N6-(1,1,3,3-Tetramethylisoindolin-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc4c(c3)C(C)(C)N(O)C4(C)C)ncnc12 |r|
Show InChI InChI=1S/C23H29N7O5/c1-22(2)12-7-6-11(8-13(12)23(3,4)30(22)34)28-18-14-19(26-9-25-18)29(10-27-14)21-16(32)15(31)17(35-21)20(33)24-5/h6-10,15-17,21,31-32,34H,1-5H3,(H,24,33)(H,25,26,28)/t15-,16+,17-,21+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50317889
PNG
(CHEMBL1094997 | N6-[4-[2-[1,1,3,3-Tetramethylisoin...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CCNC(=O)c4ccc5c(c4)C(C)(C)N(O)C5(C)C)cc3)ncnc12 |r|
Show InChI InChI=1S/C32H38N8O6/c1-31(2)20-11-8-18(14-21(20)32(3,4)40(31)45)28(43)34-13-12-17-6-9-19(10-7-17)38-26-22-27(36-15-35-26)39(16-37-22)30-24(42)23(41)25(46-30)29(44)33-5/h6-11,14-16,23-25,30,41-42,45H,12-13H2,1-5H3,(H,33,44)(H,34,43)(H,35,36,38)/t23-,24+,25-,30+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50317886
PNG
(CHEMBL1094994 | N6-[4-[2-[3,5-Di-tert-butyl-4-hydr...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CCNC(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cc3)ncnc12 |r|
Show InChI InChI=1S/C34H43N7O6/c1-33(2,3)21-14-19(15-22(24(21)42)34(4,5)6)30(45)36-13-12-18-8-10-20(11-9-18)40-28-23-29(38-16-37-28)41(17-39-23)32-26(44)25(43)27(47-32)31(46)35-7/h8-11,14-17,25-27,32,42-44H,12-13H2,1-7H3,(H,35,46)(H,36,45)(H,37,38,40)/t25-,26+,27-,32+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50292322
PNG
((2R,3R,4S,5R)-2-(6-((1-hydroxy-2,2,5,5-tetramethyl...)
Show SMILES CC1(C)CC(CNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(C)(C)N1[O] |w:4.4,^1:29|
Show InChI InChI=1S/C19H29N6O5/c1-18(2)5-10(19(3,4)25(18)29)6-20-15-12-16(22-8-21-15)24(9-23-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-14,17,26-28H,5-7H2,1-4H3,(H,20,21,22)/t10?,11-,13-,14-,17-/m1/s1
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 2.12E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50317877
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(2,2,6,6-tetr...)
Show SMILES CC1(C)CC(CC(C)(C)N1)NC1NC=Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r,c:14|
Show InChI InChI=1S/C19H32N6O4/c1-18(2)5-10(6-19(3,4)24-18)23-15-12-16(21-8-20-15)25(9-22-12)17-14(28)13(27)11(7-26)29-17/h8-11,13-15,17,23-24,26-28H,5-7H2,1-4H3,(H,20,21)/t11-,13-,14-,15?,17-/m1/s1
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 2.50E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique

Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%