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PubMed code 16487705

Compile data set for download or QSAR
Found 107 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))
BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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PubMed
0.215n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182974
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((S)-3-h...)
Show SMILES CCCCC[C@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Show InChI InChI=1S/C22H32N6O5/c1-4-7-8-9-13(29)10-11-14-26-19(23-5-2)15-20(27-14)28(12-25-15)22-17(31)16(30)18(33-22)21(32)24-6-3/h12-13,16-18,22,29-31H,4-9H2,1-3H3,(H,24,32)(H,23,26,27)/t13-,16-,17+,18-,22+/m0/s1
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0.542n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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0.637n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182971
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R)-3-h...)
Show SMILES CCCCC[C@@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Show InChI InChI=1S/C22H32N6O5/c1-4-7-8-9-13(29)10-11-14-26-19(23-5-2)15-20(27-14)28(12-25-15)22-17(31)16(30)18(33-22)21(32)24-6-3/h12-13,16-18,22,29-31H,4-9H2,1-3H3,(H,24,32)(H,23,26,27)/t13-,16+,17-,18+,22-/m1/s1
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0.709n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182987
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(2-(4-me...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#Cc1ccc(OC)cc1
Show InChI InChI=1S/C23H26N6O5/c1-4-24-20-16-21(28-15(27-20)11-8-13-6-9-14(33-3)10-7-13)29(12-26-16)23-18(31)17(30)19(34-23)22(32)25-5-2/h6-7,9-10,12,17-19,23,30-31H,4-5H2,1-3H3,(H,25,32)(H,24,27,28)/t17-,18+,19-,23+/m0/s1
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0.748n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182965
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccc(OC)cc1
Show InChI InChI=1S/C24H28N6O6/c1-4-25-21-17-22(29-16(28-21)11-10-15(31)13-6-8-14(35-3)9-7-13)30(12-27-17)24-19(33)18(32)20(36-24)23(34)26-5-2/h6-9,12,15,18-20,24,31-33H,4-5H2,1-3H3,(H,26,34)(H,25,28,29)/t15?,18-,19+,20-,24+/m0/s1
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0.754n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182962
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccccc1
Show InChI InChI=1S/C23H26N6O5/c1-3-24-20-16-21(28-15(27-20)11-10-14(30)13-8-6-5-7-9-13)29(12-26-16)23-18(32)17(31)19(34-23)22(33)25-4-2/h5-9,12,14,17-19,23,30-32H,3-4H2,1-2H3,(H,25,33)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1
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0.763n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182964
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(hex-1-y...)
Show SMILES CCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Show InChI InChI=1S/C20H28N6O4/c1-4-7-8-9-10-12-24-17(21-5-2)13-18(25-12)26(11-23-13)20-15(28)14(27)16(30-20)19(29)22-6-3/h11,14-16,20,27-28H,4-8H2,1-3H3,(H,22,29)(H,21,24,25)/t14-,15+,16-,20+/m0/s1
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1.02n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
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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1.04n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182967
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1cccc(OC)c1
Show InChI InChI=1S/C24H28N6O6/c1-4-25-21-17-22(29-16(28-21)10-9-15(31)13-7-6-8-14(11-13)35-3)30(12-27-17)24-19(33)18(32)20(36-24)23(34)26-5-2/h6-8,11-12,15,18-20,24,31-33H,4-5H2,1-3H3,(H,26,34)(H,25,28,29)/t15?,18-,19+,20-,24+/m0/s1
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1.17n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182967
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1cccc(OC)c1
Show InChI InChI=1S/C24H28N6O6/c1-4-25-21-17-22(29-16(28-21)10-9-15(31)13-7-6-8-14(11-13)35-3)30(12-27-17)24-19(33)18(32)20(36-24)23(34)26-5-2/h6-8,11-12,15,18-20,24,31-33H,4-5H2,1-3H3,(H,26,34)(H,25,28,29)/t15?,18-,19+,20-,24+/m0/s1
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1.24n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182977
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(6-hydro...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCCCCO
Show InChI InChI=1S/C20H28N6O5/c1-3-21-17-13-18(25-12(24-17)9-7-5-6-8-10-27)26(11-23-13)20-15(29)14(28)16(31-20)19(30)22-4-2/h11,14-16,20,27-29H,3-6,8,10H2,1-2H3,(H,22,30)(H,21,24,25)/t14-,15+,16-,20+/m0/s1
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1.28n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182976
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C23H25N7O7/c1-3-24-20-16-21(29(11-26-16)23-18(33)17(32)19(37-23)22(34)25-4-2)28-15(27-20)10-9-14(31)12-7-5-6-8-13(12)30(35)36/h5-8,11,14,17-19,23,31-33H,3-4H2,1-2H3,(H,25,34)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1
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1.29n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182968
PNG
((2S,3S,4R,5R)-5-(2-((R,S)-3-cyclohexyl-3-hydroxypr...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)C1CCCCC1
Show InChI InChI=1S/C23H32N6O5/c1-3-24-20-16-21(28-15(27-20)11-10-14(30)13-8-6-5-7-9-13)29(12-26-16)23-18(32)17(31)19(34-23)22(33)25-4-2/h12-14,17-19,23,30-32H,3-9H2,1-2H3,(H,25,33)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1
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1.31n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182981
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(3-pheny...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCc1ccccc1
Show InChI InChI=1S/C23H26N6O4/c1-3-24-20-16-21(28-15(27-20)12-8-11-14-9-6-5-7-10-14)29(13-26-16)23-18(31)17(30)19(33-23)22(32)25-4-2/h5-7,9-10,13,17-19,23,30-31H,3-4,11H2,1-2H3,(H,25,32)(H,24,27,28)/t17-,18+,19-,23+/m0/s1
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1.35n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182965
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccc(OC)cc1
Show InChI InChI=1S/C24H28N6O6/c1-4-25-21-17-22(29-16(28-21)11-10-15(31)13-6-8-14(35-3)9-7-13)30(12-27-17)24-19(33)18(32)20(36-24)23(34)26-5-2/h6-9,12,15,18-20,24,31-33H,4-5H2,1-3H3,(H,26,34)(H,25,28,29)/t15?,18-,19+,20-,24+/m0/s1
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1.52n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182978
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R)-3-h...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#C[C@@H](C)O
Show InChI InChI=1S/C18H24N6O5/c1-4-19-15-11-16(23-10(22-15)7-6-9(3)25)24(8-21-11)18-13(27)12(26)14(29-18)17(28)20-5-2/h8-9,12-14,18,25-27H,4-5H2,1-3H3,(H,20,28)(H,19,22,23)/t9-,12+,13-,14+,18-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182962
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccccc1
Show InChI InChI=1S/C23H26N6O5/c1-3-24-20-16-21(28-15(27-20)11-10-14(30)13-8-6-5-7-9-13)29(12-26-16)23-18(32)17(31)19(34-23)22(33)25-4-2/h5-9,12,14,17-19,23,30-32H,3-4H2,1-2H3,(H,25,33)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1
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1.63n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182985
PNG
((2S,3S,4R,5R)-5-(2-((R,S)-3-cyclopentyl-3-hydroxyp...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)C1CCCC1
Show InChI InChI=1S/C22H30N6O5/c1-3-23-19-15-20(27-14(26-19)10-9-13(29)12-7-5-6-8-12)28(11-25-15)22-17(31)16(30)18(33-22)21(32)24-4-2/h11-13,16-18,22,29-31H,3-8H2,1-2H3,(H,24,32)(H,23,26,27)/t13?,16-,17+,18-,22+/m0/s1
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1.84n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182963
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(2-(1-hy...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC1(O)CCCCC1
Show InChI InChI=1S/C22H30N6O5/c1-3-23-18-14-19(27-13(26-18)8-11-22(32)9-6-5-7-10-22)28(12-25-14)21-16(30)15(29)17(33-21)20(31)24-4-2/h12,15-17,21,29-30,32H,3-7,9-10H2,1-2H3,(H,24,31)(H,23,26,27)/t15-,16+,17-,21+/m0/s1
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1.91n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182980
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccccc1OC
Show InChI InChI=1S/C24H28N6O6/c1-4-25-21-17-22(29-16(28-21)11-10-14(31)13-8-6-7-9-15(13)35-3)30(12-27-17)24-19(33)18(32)20(36-24)23(34)26-5-2/h6-9,12,14,18-20,24,31-33H,4-5H2,1-3H3,(H,26,34)(H,25,28,29)/t14?,18-,19+,20-,24+/m0/s1
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1.98n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182982
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(2-(1-hy...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC1(O)CCCC1
Show InChI InChI=1S/C21H28N6O5/c1-3-22-17-13-18(26-12(25-17)7-10-21(31)8-5-6-9-21)27(11-24-13)20-15(29)14(28)16(32-20)19(30)23-4-2/h11,14-16,20,28-29,31H,3-6,8-9H2,1-2H3,(H,23,30)(H,22,25,26)/t14-,15+,16-,20+/m0/s1
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2.03n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182979
PNG
((R,S)-methyl 3-(3-(6-(ethylamino)-9-((2R,3R,4S,5S)...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1cccc(c1)C(=O)OC
Show InChI InChI=1S/C25H28N6O7/c1-4-26-21-17-22(31(12-28-17)24-19(34)18(33)20(38-24)23(35)27-5-2)30-16(29-21)10-9-15(32)13-7-6-8-14(11-13)25(36)37-3/h6-8,11-12,15,18-20,24,32-34H,4-5H2,1-3H3,(H,27,35)(H,26,29,30)/t15?,18-,19+,20-,24+/m0/s1
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2.13n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182988
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((S)-3-h...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#C[C@H](C)O
Show InChI InChI=1S/C18H24N6O5/c1-4-19-15-11-16(23-10(22-15)7-6-9(3)25)24(8-21-11)18-13(27)12(26)14(29-18)17(28)20-5-2/h8-9,12-14,18,25-27H,4-5H2,1-3H3,(H,20,28)(H,19,22,23)/t9-,12-,13+,14-,18+/m0/s1
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2.22n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182984
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(4-hydro...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCCO
Show InChI InChI=1S/C18H24N6O5/c1-3-19-15-11-16(23-10(22-15)7-5-6-8-25)24(9-21-11)18-13(27)12(26)14(29-18)17(28)20-4-2/h9,12-14,18,25-27H,3-4,6,8H2,1-2H3,(H,20,28)(H,19,22,23)/t12-,13+,14-,18+/m0/s1
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2.40n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182966
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(5-pheny...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCCCc1ccccc1
Show InChI InChI=1S/C25H30N6O4/c1-3-26-22-18-23(30-17(29-22)14-10-6-9-13-16-11-7-5-8-12-16)31(15-28-18)25-20(33)19(32)21(35-25)24(34)27-4-2/h5,7-8,11-12,15,19-21,25,32-33H,3-4,6,9,13H2,1-2H3,(H,27,34)(H,26,29,30)/t19-,20+,21-,25+/m0/s1
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2.42n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182971
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R)-3-h...)
Show SMILES CCCCC[C@@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Show InChI InChI=1S/C22H32N6O5/c1-4-7-8-9-13(29)10-11-14-26-19(23-5-2)15-20(27-14)28(12-25-15)22-17(31)16(30)18(33-22)21(32)24-6-3/h12-13,16-18,22,29-31H,4-9H2,1-3H3,(H,24,32)(H,23,26,27)/t13-,16+,17-,18+,22-/m1/s1
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2.80n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182974
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((S)-3-h...)
Show SMILES CCCCC[C@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Show InChI InChI=1S/C22H32N6O5/c1-4-7-8-9-13(29)10-11-14-26-19(23-5-2)15-20(27-14)28(12-25-15)22-17(31)16(30)18(33-22)21(32)24-6-3/h12-13,16-18,22,29-31H,4-9H2,1-3H3,(H,24,32)(H,23,26,27)/t13-,16-,17+,18-,22+/m0/s1
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3.12n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182961
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H25N7O7/c1-3-24-20-16-21(29(11-26-16)23-18(33)17(32)19(37-23)22(34)25-4-2)28-15(27-20)9-8-14(31)12-6-5-7-13(10-12)30(35)36/h5-7,10-11,14,17-19,23,31-33H,3-4H2,1-2H3,(H,25,34)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1
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3.45n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182976
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C23H25N7O7/c1-3-24-20-16-21(29(11-26-16)23-18(33)17(32)19(37-23)22(34)25-4-2)28-15(27-20)10-9-14(31)12-7-5-6-8-13(12)30(35)36/h5-8,11,14,17-19,23,31-33H,3-4H2,1-2H3,(H,25,34)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1
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3.47n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182986
PNG
((2S,3S,4R,5R)-5-(2-(2-cyclohexenylethynyl)-6-(ethy...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC1=CCCCC1
Show InChI InChI=1S/C22H28N6O4/c1-3-23-19-15-20(27-14(26-19)11-10-13-8-6-5-7-9-13)28(12-25-15)22-17(30)16(29)18(32-22)21(31)24-4-2/h8,12,16-18,22,29-30H,3-7,9H2,1-2H3,(H,24,31)(H,23,26,27)/t16-,17+,18-,22+/m0/s1
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3.77n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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3.98n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182975
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-iodo-9H-...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(I)nc12
Show InChI InChI=1S/C14H19IN6O4/c1-3-16-10-6-11(20-14(15)19-10)21(5-18-6)13-8(23)7(22)9(25-13)12(24)17-4-2/h5,7-9,13,22-23H,3-4H2,1-2H3,(H,17,24)(H,16,19,20)/t7-,8+,9-,13+/m0/s1
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4.03n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182978
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R)-3-h...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#C[C@@H](C)O
Show InChI InChI=1S/C18H24N6O5/c1-4-19-15-11-16(23-10(22-15)7-6-9(3)25)24(8-21-11)18-13(27)12(26)14(29-18)17(28)20-5-2/h8-9,12-14,18,25-27H,4-5H2,1-3H3,(H,20,28)(H,19,22,23)/t9-,12+,13-,14+,18-/m1/s1
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4.24n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182980
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccccc1OC
Show InChI InChI=1S/C24H28N6O6/c1-4-25-21-17-22(29-16(28-21)11-10-14(31)13-8-6-7-9-15(13)35-3)30(12-27-17)24-19(33)18(32)20(36-24)23(34)26-5-2/h6-9,12,14,18-20,24,31-33H,4-5H2,1-3H3,(H,26,34)(H,25,28,29)/t14?,18-,19+,20-,24+/m0/s1
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4.27n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182969
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-4...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCC(C)O
Show InChI InChI=1S/C19H26N6O5/c1-4-20-16-12-17(24-11(23-16)8-6-7-10(3)26)25(9-22-12)19-14(28)13(27)15(30-19)18(29)21-5-2/h9-10,13-15,19,26-28H,4-5,7H2,1-3H3,(H,21,29)(H,20,23,24)/t10?,13-,14+,15-,19+/m0/s1
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4.58n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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5.26n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182968
PNG
((2S,3S,4R,5R)-5-(2-((R,S)-3-cyclohexyl-3-hydroxypr...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)C1CCCCC1
Show InChI InChI=1S/C23H32N6O5/c1-3-24-20-16-21(28-15(27-20)11-10-14(30)13-8-6-5-7-9-13)29(12-26-16)23-18(32)17(31)19(34-23)22(33)25-4-2/h12-14,17-19,23,30-32H,3-9H2,1-2H3,(H,25,33)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1
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5.59n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182983
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(oct-1-y...)
Show SMILES CCCCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Show InChI InChI=1S/C22H32N6O4/c1-4-7-8-9-10-11-12-14-26-19(23-5-2)15-20(27-14)28(13-25-15)22-17(30)16(29)18(32-22)21(31)24-6-3/h13,16-18,22,29-30H,4-10H2,1-3H3,(H,24,31)(H,23,26,27)/t16-,17+,18-,22+/m0/s1
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6.05n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182979
PNG
((R,S)-methyl 3-(3-(6-(ethylamino)-9-((2R,3R,4S,5S)...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1cccc(c1)C(=O)OC
Show InChI InChI=1S/C25H28N6O7/c1-4-26-21-17-22(31(12-28-17)24-19(34)18(33)20(38-24)23(35)27-5-2)30-16(29-21)10-9-15(32)13-7-6-8-14(11-13)25(36)37-3/h6-8,11-12,15,18-20,24,32-34H,4-5H2,1-3H3,(H,27,35)(H,26,29,30)/t15?,18-,19+,20-,24+/m0/s1
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6.11n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182972
PNG
((2S,3S,4R,5R)-5-(2-(dec-1-ynyl)-6-(ethylamino)-9H-...)
Show SMILES CCCCCCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Show InChI InChI=1S/C24H36N6O4/c1-4-7-8-9-10-11-12-13-14-16-28-21(25-5-2)17-22(29-16)30(15-27-17)24-19(32)18(31)20(34-24)23(33)26-6-3/h15,18-20,24,31-32H,4-12H2,1-3H3,(H,26,33)(H,25,28,29)/t18-,19+,20-,24+/m0/s1
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6.20n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182985
PNG
((2S,3S,4R,5R)-5-(2-((R,S)-3-cyclopentyl-3-hydroxyp...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)C1CCCC1
Show InChI InChI=1S/C22H30N6O5/c1-3-23-19-15-20(27-14(26-19)10-9-13(29)12-7-5-6-8-12)28(11-25-15)22-17(31)16(30)18(33-22)21(32)24-4-2/h11-13,16-18,22,29-31H,3-8H2,1-2H3,(H,24,32)(H,23,26,27)/t13?,16-,17+,18-,22+/m0/s1
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6.81n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182988
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((S)-3-h...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#C[C@H](C)O
Show InChI InChI=1S/C18H24N6O5/c1-4-19-15-11-16(23-10(22-15)7-6-9(3)25)24(8-21-11)18-13(27)12(26)14(29-18)17(28)20-5-2/h8-9,12-14,18,25-27H,4-5H2,1-3H3,(H,20,28)(H,19,22,23)/t9-,12-,13+,14-,18+/m0/s1
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7.98n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
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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10.2n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182961
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H25N7O7/c1-3-24-20-16-21(29(11-26-16)23-18(33)17(32)19(37-23)22(34)25-4-2)28-15(27-20)9-8-14(31)12-6-5-7-13(10-12)30(35)36/h5-7,10-11,14,17-19,23,31-33H,3-4H2,1-2H3,(H,25,34)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1
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11.3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182981
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(3-pheny...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCc1ccccc1
Show InChI InChI=1S/C23H26N6O4/c1-3-24-20-16-21(28-15(27-20)12-8-11-14-9-6-5-7-10-14)29(13-26-16)23-18(31)17(30)19(33-23)22(32)25-4-2/h5-7,9-10,13,17-19,23,30-31H,3-4,11H2,1-2H3,(H,25,32)(H,24,27,28)/t17-,18+,19-,23+/m0/s1
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15.5n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182984
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(4-hydro...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCCO
Show InChI InChI=1S/C18H24N6O5/c1-3-19-15-11-16(23-10(22-15)7-5-6-8-25)24(9-21-11)18-13(27)12(26)14(29-18)17(28)20-4-2/h9,12-14,18,25-27H,3-4,6,8H2,1-2H3,(H,20,28)(H,19,22,23)/t12-,13+,14-,18+/m0/s1
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19.9n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182970
PNG
((R,S)-3-(3-(6-(ethylamino)-9-((2R,3R,4S,5S)-5-(eth...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1cccc(c1)C(O)=O
Show InChI InChI=1S/C24H26N6O7/c1-3-25-20-16-21(30(11-27-16)23-18(33)17(32)19(37-23)22(34)26-4-2)29-15(28-20)9-8-14(31)12-6-5-7-13(10-12)24(35)36/h5-7,10-11,14,17-19,23,31-33H,3-4H2,1-2H3,(H,26,34)(H,35,36)(H,25,28,29)/t14?,17-,18+,19-,23+/m0/s1
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20.1n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182975
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-iodo-9H-...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(I)nc12
Show InChI InChI=1S/C14H19IN6O4/c1-3-16-10-6-11(20-14(15)19-10)21(5-18-6)13-8(23)7(22)9(25-13)12(24)17-4-2/h5,7-9,13,22-23H,3-4H2,1-2H3,(H,17,24)(H,16,19,20)/t7-,8+,9-,13+/m0/s1
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20.6n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50182973
PNG
((2S,3S,4R,5R)-5-(2-(2-(1-aminocyclohexyl)ethynyl)-...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC1(N)CCCCC1
Show InChI InChI=1S/C22H31N7O4/c1-3-24-18-14-19(28-13(27-18)8-11-22(23)9-6-5-7-10-22)29(12-26-14)21-16(31)15(30)17(33-21)20(32)25-4-2/h12,15-17,21,30-31H,3-7,9-10,23H2,1-2H3,(H,25,32)(H,24,27,28)/t15-,16+,17-,21+/m0/s1
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27.2n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182982
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(2-(1-hy...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC1(O)CCCC1
Show InChI InChI=1S/C21H28N6O5/c1-3-22-17-13-18(26-12(25-17)7-10-21(31)8-5-6-9-21)27(11-24-13)20-15(29)14(28)16(32-20)19(30)23-4-2/h11,14-16,20,28-29,31H,3-6,8-9H2,1-2H3,(H,23,30)(H,22,25,26)/t14-,15+,16-,20+/m0/s1
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34.4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182963
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(2-(1-hy...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC1(O)CCCCC1
Show InChI InChI=1S/C22H30N6O5/c1-3-23-18-14-19(27-13(26-18)8-11-22(32)9-6-5-7-10-22)28(12-25-14)21-16(30)15(29)17(33-21)20(31)24-4-2/h12,15-17,21,29-30,32H,3-7,9-10H2,1-2H3,(H,24,31)(H,23,26,27)/t15-,16+,17-,21+/m0/s1
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44.2n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182969
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-4...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCC(C)O
Show InChI InChI=1S/C19H26N6O5/c1-4-20-16-12-17(24-11(23-16)8-6-7-10(3)26)25(9-22-12)19-14(28)13(27)15(30-19)18(29)21-5-2/h9-10,13-15,19,26-28H,4-5,7H2,1-3H3,(H,21,29)(H,20,23,24)/t10?,13-,14+,15-,19+/m0/s1
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51.6n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182968
PNG
((2S,3S,4R,5R)-5-(2-((R,S)-3-cyclohexyl-3-hydroxypr...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)C1CCCCC1
Show InChI InChI=1S/C23H32N6O5/c1-3-24-20-16-21(28-15(27-20)11-10-14(30)13-8-6-5-7-9-13)29(12-26-16)23-18(32)17(31)19(34-23)22(33)25-4-2/h12-14,17-19,23,30-32H,3-9H2,1-2H3,(H,25,33)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1
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59.3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182966
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(5-pheny...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCCCc1ccccc1
Show InChI InChI=1S/C25H30N6O4/c1-3-26-22-18-23(30-17(29-22)14-10-6-9-13-16-11-7-5-8-12-16)31(15-28-18)25-20(33)19(32)21(35-25)24(34)27-4-2/h5,7-8,11-12,15,19-21,25,32-33H,3-4,6,9,13H2,1-2H3,(H,27,34)(H,26,29,30)/t19-,20+,21-,25+/m0/s1
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65.3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182972
PNG
((2S,3S,4R,5R)-5-(2-(dec-1-ynyl)-6-(ethylamino)-9H-...)
Show SMILES CCCCCCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Show InChI InChI=1S/C24H36N6O4/c1-4-7-8-9-10-11-12-13-14-16-28-21(25-5-2)17-22(29-16)30(15-27-17)24-19(32)18(31)20(34-24)23(33)26-6-3/h15,18-20,24,31-32H,4-12H2,1-3H3,(H,26,33)(H,25,28,29)/t18-,19+,20-,24+/m0/s1
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69.6n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182964
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(hex-1-y...)
Show SMILES CCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Show InChI InChI=1S/C20H28N6O4/c1-4-7-8-9-10-12-24-17(21-5-2)13-18(25-12)26(11-23-13)20-15(28)14(27)16(30-20)19(29)22-6-3/h11,14-16,20,27-28H,4-8H2,1-3H3,(H,22,29)(H,21,24,25)/t14-,15+,16-,20+/m0/s1
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87n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182977
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(6-hydro...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCCCCO
Show InChI InChI=1S/C20H28N6O5/c1-3-21-17-13-18(25-12(24-17)9-7-5-6-8-10-27)26(11-23-13)20-15(29)14(28)16(31-20)19(30)22-4-2/h11,14-16,20,27-29H,3-6,8,10H2,1-2H3,(H,22,30)(H,21,24,25)/t14-,15+,16-,20+/m0/s1
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109n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
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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124n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182962
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccccc1
Show InChI InChI=1S/C23H26N6O5/c1-3-24-20-16-21(28-15(27-20)11-10-14(30)13-8-6-5-7-9-13)29(12-26-16)23-18(32)17(31)19(34-23)22(33)25-4-2/h5-9,12,14,17-19,23,30-32H,3-4H2,1-2H3,(H,25,33)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1
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129n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182970
PNG
((R,S)-3-(3-(6-(ethylamino)-9-((2R,3R,4S,5S)-5-(eth...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1cccc(c1)C(O)=O
Show InChI InChI=1S/C24H26N6O7/c1-3-25-20-16-21(30(11-27-16)23-18(33)17(32)19(37-23)22(34)26-4-2)29-15(28-20)9-8-14(31)12-6-5-7-13(10-12)24(35)36/h5-7,10-11,14,17-19,23,31-33H,3-4H2,1-2H3,(H,26,34)(H,35,36)(H,25,28,29)/t14?,17-,18+,19-,23+/m0/s1
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131n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182979
PNG
((R,S)-methyl 3-(3-(6-(ethylamino)-9-((2R,3R,4S,5S)...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1cccc(c1)C(=O)OC
Show InChI InChI=1S/C25H28N6O7/c1-4-26-21-17-22(31(12-28-17)24-19(34)18(33)20(38-24)23(35)27-5-2)30-16(29-21)10-9-15(32)13-7-6-8-14(11-13)25(36)37-3/h6-8,11-12,15,18-20,24,32-34H,4-5H2,1-3H3,(H,27,35)(H,26,29,30)/t15?,18-,19+,20-,24+/m0/s1
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143n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182985
PNG
((2S,3S,4R,5R)-5-(2-((R,S)-3-cyclopentyl-3-hydroxyp...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)C1CCCC1
Show InChI InChI=1S/C22H30N6O5/c1-3-23-19-15-20(27-14(26-19)10-9-13(29)12-7-5-6-8-12)28(11-25-15)22-17(31)16(30)18(33-22)21(32)24-4-2/h11-13,16-18,22,29-31H,3-8H2,1-2H3,(H,24,32)(H,23,26,27)/t13?,16-,17+,18-,22+/m0/s1
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152n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182983
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(oct-1-y...)
Show SMILES CCCCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Show InChI InChI=1S/C22H32N6O4/c1-4-7-8-9-10-11-12-14-26-19(23-5-2)15-20(27-14)28(13-25-15)22-17(30)16(29)18(32-22)21(31)24-6-3/h13,16-18,22,29-30H,4-10H2,1-3H3,(H,24,31)(H,23,26,27)/t16-,17+,18-,22+/m0/s1
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176n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182967
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1cccc(OC)c1
Show InChI InChI=1S/C24H28N6O6/c1-4-25-21-17-22(29-16(28-21)10-9-15(31)13-7-6-8-14(11-13)35-3)30(12-27-17)24-19(33)18(32)20(36-24)23(34)26-5-2/h6-8,11-12,15,18-20,24,31-33H,4-5H2,1-3H3,(H,26,34)(H,25,28,29)/t15?,18-,19+,20-,24+/m0/s1
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207n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182986
PNG
((2S,3S,4R,5R)-5-(2-(2-cyclohexenylethynyl)-6-(ethy...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC1=CCCCC1
Show InChI InChI=1S/C22H28N6O4/c1-3-23-19-15-20(27-14(26-19)11-10-13-8-6-5-7-9-13)28(12-25-15)22-17(30)16(29)18(32-22)21(31)24-4-2/h8,12,16-18,22,29-30H,3-7,9H2,1-2H3,(H,24,31)(H,23,26,27)/t16-,17+,18-,22+/m0/s1
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280n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182966
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(5-pheny...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCCCc1ccccc1
Show InChI InChI=1S/C25H30N6O4/c1-3-26-22-18-23(30-17(29-22)14-10-6-9-13-16-11-7-5-8-12-16)31(15-28-18)25-20(33)19(32)21(35-25)24(34)27-4-2/h5,7-8,11-12,15,19-21,25,32-33H,3-4,6,9,13H2,1-2H3,(H,27,34)(H,26,29,30)/t19-,20+,21-,25+/m0/s1
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321n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182963
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(2-(1-hy...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC1(O)CCCCC1
Show InChI InChI=1S/C22H30N6O5/c1-3-23-18-14-19(27-13(26-18)8-11-22(32)9-6-5-7-10-22)28(12-25-14)21-16(30)15(29)17(33-21)20(31)24-4-2/h12,15-17,21,29-30,32H,3-7,9-10H2,1-2H3,(H,24,31)(H,23,26,27)/t15-,16+,17-,21+/m0/s1
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344n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182976
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C23H25N7O7/c1-3-24-20-16-21(29(11-26-16)23-18(33)17(32)19(37-23)22(34)25-4-2)28-15(27-20)10-9-14(31)12-7-5-6-8-13(12)30(35)36/h5-8,11,14,17-19,23,31-33H,3-4H2,1-2H3,(H,25,34)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1
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371n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182961
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H25N7O7/c1-3-24-20-16-21(29(11-26-16)23-18(33)17(32)19(37-23)22(34)25-4-2)28-15(27-20)9-8-14(31)12-6-5-7-13(10-12)30(35)36/h5-7,10-11,14,17-19,23,31-33H,3-4H2,1-2H3,(H,25,34)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1
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401n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182974
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((S)-3-h...)
Show SMILES CCCCC[C@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Show InChI InChI=1S/C22H32N6O5/c1-4-7-8-9-13(29)10-11-14-26-19(23-5-2)15-20(27-14)28(12-25-15)22-17(31)16(30)18(33-22)21(32)24-6-3/h12-13,16-18,22,29-31H,4-9H2,1-3H3,(H,24,32)(H,23,26,27)/t13-,16-,17+,18-,22+/m0/s1
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467n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182980
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccccc1OC
Show InChI InChI=1S/C24H28N6O6/c1-4-25-21-17-22(29-16(28-21)11-10-14(31)13-8-6-7-9-15(13)35-3)30(12-27-17)24-19(33)18(32)20(36-24)23(34)26-5-2/h6-9,12,14,18-20,24,31-33H,4-5H2,1-3H3,(H,26,34)(H,25,28,29)/t14?,18-,19+,20-,24+/m0/s1
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497n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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510n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182964
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(hex-1-y...)
Show SMILES CCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Show InChI InChI=1S/C20H28N6O4/c1-4-7-8-9-10-12-24-17(21-5-2)13-18(25-12)26(11-23-13)20-15(28)14(27)16(30-20)19(29)22-6-3/h11,14-16,20,27-28H,4-8H2,1-3H3,(H,22,29)(H,21,24,25)/t14-,15+,16-,20+/m0/s1
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543n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182987
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(2-(4-me...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#Cc1ccc(OC)cc1
Show InChI InChI=1S/C23H26N6O5/c1-4-24-20-16-21(28-15(27-20)11-8-13-6-9-14(33-3)10-7-13)29(12-26-16)23-18(31)17(30)19(34-23)22(32)25-5-2/h6-7,9-10,12,17-19,23,30-31H,4-5H2,1-3H3,(H,25,32)(H,24,27,28)/t17-,18+,19-,23+/m0/s1
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558n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182983
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(oct-1-y...)
Show SMILES CCCCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Show InChI InChI=1S/C22H32N6O4/c1-4-7-8-9-10-11-12-14-26-19(23-5-2)15-20(27-14)28(13-25-15)22-17(30)16(29)18(32-22)21(31)24-6-3/h13,16-18,22,29-30H,4-10H2,1-3H3,(H,24,31)(H,23,26,27)/t16-,17+,18-,22+/m0/s1
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571n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182984
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(4-hydro...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCCO
Show InChI InChI=1S/C18H24N6O5/c1-3-19-15-11-16(23-10(22-15)7-5-6-8-25)24(9-21-11)18-13(27)12(26)14(29-18)17(28)20-4-2/h9,12-14,18,25-27H,3-4,6,8H2,1-2H3,(H,20,28)(H,19,22,23)/t12-,13+,14-,18+/m0/s1
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642n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182981
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(3-pheny...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCc1ccccc1
Show InChI InChI=1S/C23H26N6O4/c1-3-24-20-16-21(28-15(27-20)12-8-11-14-9-6-5-7-10-14)29(13-26-16)23-18(31)17(30)19(33-23)22(32)25-4-2/h5-7,9-10,13,17-19,23,30-31H,3-4,11H2,1-2H3,(H,25,32)(H,24,27,28)/t17-,18+,19-,23+/m0/s1
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645n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182971
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R)-3-h...)
Show SMILES CCCCC[C@@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Show InChI InChI=1S/C22H32N6O5/c1-4-7-8-9-13(29)10-11-14-26-19(23-5-2)15-20(27-14)28(12-25-15)22-17(31)16(30)18(33-22)21(32)24-6-3/h12-13,16-18,22,29-31H,4-9H2,1-3H3,(H,24,32)(H,23,26,27)/t13-,16+,17-,18+,22-/m1/s1
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680n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182965
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccc(OC)cc1
Show InChI InChI=1S/C24H28N6O6/c1-4-25-21-17-22(29-16(28-21)11-10-15(31)13-6-8-14(35-3)9-7-13)30(12-27-17)24-19(33)18(32)20(36-24)23(34)26-5-2/h6-9,12,15,18-20,24,31-33H,4-5H2,1-3H3,(H,26,34)(H,25,28,29)/t15?,18-,19+,20-,24+/m0/s1
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711n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50182973
PNG
((2S,3S,4R,5R)-5-(2-(2-(1-aminocyclohexyl)ethynyl)-...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC1(N)CCCCC1
Show InChI InChI=1S/C22H31N7O4/c1-3-24-18-14-19(28-13(27-18)8-11-22(23)9-6-5-7-10-22)29(12-26-14)21-16(31)15(30)17(33-21)20(32)25-4-2/h12,15-17,21,30-31H,3-7,9-10,23H2,1-2H3,(H,25,32)(H,24,27,28)/t15-,16+,17-,21+/m0/s1
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716n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182988
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((S)-3-h...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#C[C@H](C)O
Show InChI InChI=1S/C18H24N6O5/c1-4-19-15-11-16(23-10(22-15)7-6-9(3)25)24(8-21-11)18-13(27)12(26)14(29-18)17(28)20-5-2/h8-9,12-14,18,25-27H,4-5H2,1-3H3,(H,20,28)(H,19,22,23)/t9-,12-,13+,14-,18+/m0/s1
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785n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
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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884n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182982
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(2-(1-hy...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC1(O)CCCC1
Show InChI InChI=1S/C21H28N6O5/c1-3-22-17-13-18(26-12(25-17)7-10-21(31)8-5-6-9-21)27(11-24-13)20-15(29)14(28)16(32-20)19(30)23-4-2/h11,14-16,20,28-29,31H,3-6,8-9H2,1-2H3,(H,23,30)(H,22,25,26)/t14-,15+,16-,20+/m0/s1
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935n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182977
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(6-hydro...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCCCCO
Show InChI InChI=1S/C20H28N6O5/c1-3-21-17-13-18(25-12(24-17)9-7-5-6-8-10-27)26(11-23-13)20-15(29)14(28)16(31-20)19(30)22-4-2/h11,14-16,20,27-29H,3-6,8,10H2,1-2H3,(H,22,30)(H,21,24,25)/t14-,15+,16-,20+/m0/s1
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1.11E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50182961
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H25N7O7/c1-3-24-20-16-21(29(11-26-16)23-18(33)17(32)19(37-23)22(34)25-4-2)28-15(27-20)9-8-14(31)12-6-5-7-13(10-12)30(35)36/h5-7,10-11,14,17-19,23,31-33H,3-4H2,1-2H3,(H,25,34)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1
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1.19E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50182967
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1cccc(OC)c1
Show InChI InChI=1S/C24H28N6O6/c1-4-25-21-17-22(29-16(28-21)10-9-15(31)13-7-6-8-14(11-13)35-3)30(12-27-17)24-19(33)18(32)20(36-24)23(34)26-5-2/h6-8,11-12,15,18-20,24,31-33H,4-5H2,1-3H3,(H,26,34)(H,25,28,29)/t15?,18-,19+,20-,24+/m0/s1
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1.27E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50182962
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccccc1
Show InChI InChI=1S/C23H26N6O5/c1-3-24-20-16-21(28-15(27-20)11-10-14(30)13-8-6-5-7-9-13)29(12-26-16)23-18(32)17(31)19(34-23)22(33)25-4-2/h5-9,12,14,17-19,23,30-32H,3-4H2,1-2H3,(H,25,33)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1
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1.91E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182975
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-iodo-9H-...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(I)nc12
Show InChI InChI=1S/C14H19IN6O4/c1-3-16-10-6-11(20-14(15)19-10)21(5-18-6)13-8(23)7(22)9(25-13)12(24)17-4-2/h5,7-9,13,22-23H,3-4H2,1-2H3,(H,17,24)(H,16,19,20)/t7-,8+,9-,13+/m0/s1
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1.96E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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2.04E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182978
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R)-3-h...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#C[C@@H](C)O
Show InChI InChI=1S/C18H24N6O5/c1-4-19-15-11-16(23-10(22-15)7-6-9(3)25)24(8-21-11)18-13(27)12(26)14(29-18)17(28)20-5-2/h8-9,12-14,18,25-27H,4-5H2,1-3H3,(H,20,28)(H,19,22,23)/t9-,12+,13-,14+,18-/m1/s1
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2.13E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182969
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-4...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCC(C)O
Show InChI InChI=1S/C19H26N6O5/c1-4-20-16-12-17(24-11(23-16)8-6-7-10(3)26)25(9-22-12)19-14(28)13(27)15(30-19)18(29)21-5-2/h9-10,13-15,19,26-28H,4-5,7H2,1-3H3,(H,21,29)(H,20,23,24)/t10?,13-,14+,15-,19+/m0/s1
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2.43E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50182965
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccc(OC)cc1
Show InChI InChI=1S/C24H28N6O6/c1-4-25-21-17-22(29-16(28-21)11-10-15(31)13-6-8-14(35-3)9-7-13)30(12-27-17)24-19(33)18(32)20(36-24)23(34)26-5-2/h6-9,12,15,18-20,24,31-33H,4-5H2,1-3H3,(H,26,34)(H,25,28,29)/t15?,18-,19+,20-,24+/m0/s1
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2.48E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182970
PNG
((R,S)-3-(3-(6-(ethylamino)-9-((2R,3R,4S,5S)-5-(eth...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1cccc(c1)C(O)=O
Show InChI InChI=1S/C24H26N6O7/c1-3-25-20-16-21(30(11-27-16)23-18(33)17(32)19(37-23)22(34)26-4-2)29-15(28-20)9-8-14(31)12-6-5-7-13(10-12)24(35)36/h5-7,10-11,14,17-19,23,31-33H,3-4H2,1-2H3,(H,26,34)(H,35,36)(H,25,28,29)/t14?,17-,18+,19-,23+/m0/s1
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3.78E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50182980
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccccc1OC
Show InChI InChI=1S/C24H28N6O6/c1-4-25-21-17-22(29-16(28-21)11-10-14(31)13-8-6-7-9-15(13)35-3)30(12-27-17)24-19(33)18(32)20(36-24)23(34)26-5-2/h6-9,12,14,18-20,24,31-33H,4-5H2,1-3H3,(H,26,34)(H,25,28,29)/t14?,18-,19+,20-,24+/m0/s1
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3.86E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182987
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(2-(4-me...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#Cc1ccc(OC)cc1
Show InChI InChI=1S/C23H26N6O5/c1-4-24-20-16-21(28-15(27-20)11-8-13-6-9-14(33-3)10-7-13)29(12-26-16)23-18(31)17(30)19(34-23)22(32)25-5-2/h6-7,9-10,12,17-19,23,30-31H,4-5H2,1-3H3,(H,25,32)(H,24,27,28)/t17-,18+,19-,23+/m0/s1
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4.96E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50182963
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(2-(1-hy...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC1(O)CCCCC1
Show InChI InChI=1S/C22H30N6O5/c1-3-23-18-14-19(27-13(26-18)8-11-22(32)9-6-5-7-10-22)28(12-25-14)21-16(30)15(29)17(33-21)20(31)24-4-2/h12,15-17,21,29-30,32H,3-7,9-10H2,1-2H3,(H,24,31)(H,23,26,27)/t15-,16+,17-,21+/m0/s1
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5.53E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182986
PNG
((2S,3S,4R,5R)-5-(2-(2-cyclohexenylethynyl)-6-(ethy...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC1=CCCCC1
Show InChI InChI=1S/C22H28N6O4/c1-3-23-19-15-20(27-14(26-19)11-10-13-8-6-5-7-9-13)28(12-25-15)22-17(30)16(29)18(32-22)21(31)24-4-2/h8,12,16-18,22,29-30H,3-7,9H2,1-2H3,(H,24,31)(H,23,26,27)/t16-,17+,18-,22+/m0/s1
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6.71E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50182973
PNG
((2S,3S,4R,5R)-5-(2-(2-(1-aminocyclohexyl)ethynyl)-...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC1(N)CCCCC1
Show InChI InChI=1S/C22H31N7O4/c1-3-24-18-14-19(28-13(27-18)8-11-22(23)9-6-5-7-10-22)29(12-26-14)21-16(31)15(30)17(33-21)20(32)25-4-2/h12,15-17,21,30-31H,3-7,9-10,23H2,1-2H3,(H,25,32)(H,24,27,28)/t15-,16+,17-,21+/m0/s1
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7.35E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50182976
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-3...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C23H25N7O7/c1-3-24-20-16-21(29(11-26-16)23-18(33)17(32)19(37-23)22(34)25-4-2)28-15(27-20)10-9-14(31)12-7-5-6-8-13(12)30(35)36/h5-8,11,14,17-19,23,31-33H,3-4H2,1-2H3,(H,25,34)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1
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7.62E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50182985
PNG
((2S,3S,4R,5R)-5-(2-((R,S)-3-cyclopentyl-3-hydroxyp...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)C1CCCC1
Show InChI InChI=1S/C22H30N6O5/c1-3-23-19-15-20(27-14(26-19)10-9-13(29)12-7-5-6-8-12)28(11-25-15)22-17(31)16(30)18(33-22)21(32)24-4-2/h11-13,16-18,22,29-31H,3-8H2,1-2H3,(H,24,32)(H,23,26,27)/t13?,16-,17+,18-,22+/m0/s1
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7.92E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50182974
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((S)-3-h...)
Show SMILES CCCCC[C@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Show InChI InChI=1S/C22H32N6O5/c1-4-7-8-9-13(29)10-11-14-26-19(23-5-2)15-20(27-14)28(12-25-15)22-17(31)16(30)18(33-22)21(32)24-6-3/h12-13,16-18,22,29-31H,4-9H2,1-3H3,(H,24,32)(H,23,26,27)/t13-,16-,17+,18-,22+/m0/s1
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8.47E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50182968
PNG
((2S,3S,4R,5R)-5-(2-((R,S)-3-cyclohexyl-3-hydroxypr...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)C1CCCCC1
Show InChI InChI=1S/C23H32N6O5/c1-3-24-20-16-21(28-15(27-20)11-10-14(30)13-8-6-5-7-9-13)29(12-26-16)23-18(32)17(31)19(34-23)22(33)25-4-2/h12-14,17-19,23,30-32H,3-9H2,1-2H3,(H,25,33)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1
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8.97E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50182981
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(3-pheny...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCc1ccccc1
Show InChI InChI=1S/C23H26N6O4/c1-3-24-20-16-21(28-15(27-20)12-8-11-14-9-6-5-7-10-14)29(13-26-16)23-18(31)17(30)19(33-23)22(32)25-4-2/h5-7,9-10,13,17-19,23,30-31H,3-4,11H2,1-2H3,(H,25,32)(H,24,27,28)/t17-,18+,19-,23+/m0/s1
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2.15E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50182988
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((S)-3-h...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#C[C@H](C)O
Show InChI InChI=1S/C18H24N6O5/c1-4-19-15-11-16(23-10(22-15)7-6-9(3)25)24(8-21-11)18-13(27)12(26)14(29-18)17(28)20-5-2/h8-9,12-14,18,25-27H,4-5H2,1-3H3,(H,20,28)(H,19,22,23)/t9-,12-,13+,14-,18+/m0/s1
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2.38E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50182966
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(5-pheny...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCCCc1ccccc1
Show InChI InChI=1S/C25H30N6O4/c1-3-26-22-18-23(30-17(29-22)14-10-6-9-13-16-11-7-5-8-12-16)31(15-28-18)25-20(33)19(32)21(35-25)24(34)27-4-2/h5,7-8,11-12,15,19-21,25,32-33H,3-4,6,9,13H2,1-2H3,(H,27,34)(H,26,29,30)/t19-,20+,21-,25+/m0/s1
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2.41E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50182982
PNG
((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(2-(1-hy...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC1(O)CCCC1
Show InChI InChI=1S/C21H28N6O5/c1-3-22-17-13-18(26-12(25-17)7-10-21(31)8-5-6-9-21)27(11-24-13)20-15(29)14(28)16(32-20)19(30)23-4-2/h11,14-16,20,28-29,31H,3-6,8-9H2,1-2H3,(H,23,30)(H,22,25,26)/t14-,15+,16-,20+/m0/s1
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2.65E+4n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells


Bioorg Med Chem Lett 16: 2416-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.110
BindingDB Entry DOI: 10.7270/Q2833STJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%