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Compile Data Set for Download or QSAR

Found 51 hits Enz. Inhib. hit(s) with all data for entry = 50027022   
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))
BDBM50163020
PNG
((1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-chlo...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12
Show InChI InChI=1/C20H20Cl2N6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(22)27-17(12)28)24-7-9-3-2-4-10(21)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20+/s2
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0.290n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50264215
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(3-Bromobenzy...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc12
Show InChI InChI=1/C18H17BrClN5O2/c19-9-3-1-2-8(4-9)6-21-16-12-17(24-18(20)23-16)25(7-22-12)13-10-5-11(10)14(26)15(13)27/h1-4,7,10-11,13-15,26-27H,5-6H2,(H,21,23,24)/t10-,11+,13+,14+,15-/s2
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0.730n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50264214
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(3-chlorobenz...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12
Show InChI InChI=1/C18H17Cl2N5O2/c19-9-3-1-2-8(4-9)6-21-16-12-17(24-18(20)23-16)25(7-22-12)13-10-5-11(10)14(26)15(13)27/h1-4,7,10-11,13-15,26-27H,5-6H2,(H,21,23,24)/t10-,11+,13+,14+,15-/s2
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1.06n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50264171
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(trans-2-phen...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@H]3C[C@@H]3c3ccccc3)nc(Cl)nc12
Show InChI InChI=1/C20H20ClN5O2/c21-20-24-18(23-13-7-10(13)9-4-2-1-3-5-9)14-19(25-20)26(8-22-14)15-11-6-12(11)16(27)17(15)28/h1-5,8,10-13,15-17,27-28H,6-7H2,(H,23,24,25)/t10-,11+,12-,13+,15-,16-,17+/s2
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1.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
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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1.40n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50264216
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(1-naphthylam...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc4ccccc34)nc(Cl)nc12
Show InChI InChI=1/C22H20ClN5O2/c23-22-26-20(24-9-12-6-3-5-11-4-1-2-7-13(11)12)16-21(27-22)28(10-25-16)17-14-8-15(14)18(29)19(17)30/h1-7,10,14-15,17-19,29-30H,8-9H2,(H,24,26,27)/t14-,15+,17+,18+,19-/s2
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1.42n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50264213
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(3-iodobenzyl...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1/C18H17ClIN5O2/c19-18-23-16(21-6-8-2-1-3-9(20)4-8)12-17(24-18)25(7-22-12)13-10-5-11(10)14(26)15(13)27/h1-4,7,10-11,13-15,26-27H,5-6H2,(H,21,23,24)/t10-,11+,13+,14+,15-/s2
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1.44n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50100418
PNG
((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1/C20H20ClIN6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(21)27-17(12)28)24-7-9-3-2-4-10(22)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20+/s2
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1.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50163016
PNG
((1S,2R,3S,4R,5S)-4-(6-(5-chloro-2-methoxybenzylami...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cc(Cl)ccc3OC)nc(Cl)nc12
Show InChI InChI=1/C21H22Cl2N6O4/c1-24-19(32)21-6-11(21)14(15(30)16(21)31)29-8-26-13-17(27-20(23)28-18(13)29)25-7-9-5-10(22)3-4-12(9)33-2/h3-5,8,11,14-16,30-31H,6-7H2,1-2H3,(H,24,32)(H,25,27,28)/t11-,14-,15+,16+,21+/s2
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1.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50264169
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(2,5-dimethox...)
Show SMILES COc1ccc(OC)c(CNc2nc(Cl)nc3n(cnc23)[C@@H]2[C@H]3C[C@H]3[C@@H](O)[C@H]2O)c1
Show InChI InChI=1/C20H22ClN5O4/c1-29-10-3-4-13(30-2)9(5-10)7-22-18-14-19(25-20(21)24-18)26(8-23-14)15-11-6-12(11)16(27)17(15)28/h3-5,8,11-12,15-17,27-28H,6-7H2,1-2H3,(H,22,24,25)/t11-,12+,15+,16+,17-/s2
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1.58n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50264170
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(2-hydroxy-5-...)
Show SMILES COc1ccc(O)c(CNc2nc(Cl)nc3n(cnc23)[C@@H]2[C@H]3C[C@H]3[C@@H](O)[C@H]2O)c1
Show InChI InChI=1/C19H20ClN5O4/c1-29-9-2-3-12(26)8(4-9)6-21-17-13-18(24-19(20)23-17)25(7-22-13)14-10-5-11(10)15(27)16(14)28/h2-4,7,10-11,14-16,26-28H,5-6H2,1H3,(H,21,23,24)/t10-,11+,14+,15+,16-/s2
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4.06n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50264163
PNG
(5-[2-Chloro-6-(3-iodo-benzylamino)-purin-9-yl]-3,4...)
Show SMILES COC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1/C18H17ClIN5O5/c1-29-17(28)13-11(26)12(27)16(30-13)25-7-22-10-14(23-18(19)24-15(10)25)21-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,16,26-27H,6H2,1H3,(H,21,23,24)/t11-,12+,13-,16+/s2
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12.4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50177307
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...)
Show SMILES CN(C)C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1/C19H20ClIN6O4/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/s2
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29n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50264165
PNG
(5-[2-Chloro-6-(3-iodo-benzylamino)-purin-9-yl]-3,4...)
Show SMILES CON(C)C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1/C19H20ClIN6O5/c1-26(31-2)17(30)14-12(28)13(29)18(32-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/s2
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70.2n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50264164
PNG
(5-[2-Chloro-6-(3-iodo-benzylamino)-purin-9-yl]-3,4...)
Show SMILES CONC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1/C18H18ClIN6O5/c1-30-25-16(29)13-11(27)12(28)17(31-13)26-7-22-10-14(23-18(19)24-15(10)26)21-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,25,29)(H,21,23,24)/t11-,12+,13-,17+/s2
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86.2n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50100418
PNG
((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1/C20H20ClIN6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(21)27-17(12)28)24-7-9-3-2-4-10(22)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20+/s2
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136n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50264167
PNG
((1S,2R,3S,4R,5S)-ethyl 4-(6-(5-chloro-2-methoxyben...)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cc(Cl)ccc3OC)nc(Cl)nc12
Show InChI InChI=1/C22H23Cl2N5O5/c1-3-34-20(32)22-7-12(22)15(16(30)17(22)31)29-9-26-14-18(27-21(24)28-19(14)29)25-8-10-6-11(23)4-5-13(10)33-2/h4-6,9,12,15-17,30-31H,3,7-8H2,1-2H3,(H,25,27,28)/t12-,15-,16+,17+,22+/s2
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196n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
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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222n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50163016
PNG
((1S,2R,3S,4R,5S)-4-(6-(5-chloro-2-methoxybenzylami...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cc(Cl)ccc3OC)nc(Cl)nc12
Show InChI InChI=1/C21H22Cl2N6O4/c1-24-19(32)21-6-11(21)14(15(30)16(21)31)29-8-26-13-17(27-20(23)28-18(13)29)25-7-9-5-10(22)3-4-12(9)33-2/h3-5,8,11,14-16,30-31H,6-7H2,1-2H3,(H,24,32)(H,25,27,28)/t11-,14-,15+,16+,21+/s2
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240n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50264165
PNG
(5-[2-Chloro-6-(3-iodo-benzylamino)-purin-9-yl]-3,4...)
Show SMILES CON(C)C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1/C19H20ClIN6O5/c1-26(31-2)17(30)14-12(28)13(29)18(32-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/s2
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252n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50163020
PNG
((1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-chlo...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12
Show InChI InChI=1/C20H20Cl2N6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(22)27-17(12)28)24-7-9-3-2-4-10(21)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20+/s2
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260n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50264166
PNG
((1S,2R,3S,4R,5S)-ethyl 4-(6-(3-chlorobenzylamino)-...)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12
Show InChI InChI=1/C21H21Cl2N5O4/c1-2-32-19(31)21-7-12(21)14(15(29)16(21)30)28-9-25-13-17(26-20(23)27-18(13)28)24-8-10-4-3-5-11(22)6-10/h3-6,9,12,14-16,29-30H,2,7-8H2,1H3,(H,24,26,27)/t12-,14-,15+,16+,21+/s2
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310n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50100418
PNG
((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1/C20H20ClIN6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(21)27-17(12)28)24-7-9-3-2-4-10(22)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20+/s2
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784n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50264164
PNG
(5-[2-Chloro-6-(3-iodo-benzylamino)-purin-9-yl]-3,4...)
Show SMILES CONC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1/C18H18ClIN6O5/c1-30-25-16(29)13-11(27)12(28)17(31-13)26-7-22-10-14(23-18(19)24-15(10)26)21-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,25,29)(H,21,23,24)/t11-,12+,13-,17+/s2
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870n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50264168
PNG
((1S,2R,3S,4R,5S)-ethyl 4-(6-(3-chlorobenzylamino)-...)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(SC)nc12
Show InChI InChI=1/C22H24ClN5O4S/c1-3-32-20(31)22-8-13(22)15(16(29)17(22)30)28-10-25-14-18(26-21(33-2)27-19(14)28)24-9-11-5-4-6-12(23)7-11/h4-7,10,13,15-17,29-30H,3,8-9H2,1-2H3,(H,24,26,27)/t13-,15-,16+,17+,22+/s2
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1.01E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50264167
PNG
((1S,2R,3S,4R,5S)-ethyl 4-(6-(5-chloro-2-methoxyben...)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cc(Cl)ccc3OC)nc(Cl)nc12
Show InChI InChI=1/C22H23Cl2N5O5/c1-3-34-20(32)22-7-12(22)15(16(30)17(22)31)29-9-26-14-18(27-21(24)28-19(14)29)25-8-10-6-11(23)4-5-13(10)33-2/h4-6,9,12,15-17,30-31H,3,7-8H2,1-2H3,(H,25,27,28)/t12-,15-,16+,17+,22+/s2
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1.01E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50264213
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(3-iodobenzyl...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1/C18H17ClIN5O2/c19-18-23-16(21-6-8-2-1-3-9(20)4-8)12-17(24-18)25(7-22-12)13-10-5-11(10)14(26)15(13)27/h1-4,7,10-11,13-15,26-27H,5-6H2,(H,21,23,24)/t10-,11+,13+,14+,15-/s2
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1.08E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50264170
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(2-hydroxy-5-...)
Show SMILES COc1ccc(O)c(CNc2nc(Cl)nc3n(cnc23)[C@@H]2[C@H]3C[C@H]3[C@@H](O)[C@H]2O)c1
Show InChI InChI=1/C19H20ClN5O4/c1-29-9-2-3-12(26)8(4-9)6-21-17-13-18(24-19(20)23-17)25(7-22-13)14-10-5-11(10)15(27)16(14)28/h2-4,7,10-11,14-16,26-28H,5-6H2,1H3,(H,21,23,24)/t10-,11+,14+,15+,16-/s2
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1.11E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50264216
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(1-naphthylam...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc4ccccc34)nc(Cl)nc12
Show InChI InChI=1/C22H20ClN5O2/c23-22-26-20(24-9-12-6-3-5-11-4-1-2-7-13(11)12)16-21(27-22)28(10-25-16)17-14-8-15(14)18(29)19(17)30/h1-7,10,14-15,17-19,29-30H,8-9H2,(H,24,26,27)/t14-,15+,17+,18+,19-/s2
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1.12E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50163016
PNG
((1S,2R,3S,4R,5S)-4-(6-(5-chloro-2-methoxybenzylami...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cc(Cl)ccc3OC)nc(Cl)nc12
Show InChI InChI=1/C21H22Cl2N6O4/c1-24-19(32)21-6-11(21)14(15(30)16(21)31)29-8-26-13-17(27-20(23)28-18(13)29)25-7-9-5-10(22)3-4-12(9)33-2/h3-5,8,11,14-16,30-31H,6-7H2,1-2H3,(H,24,32)(H,25,27,28)/t11-,14-,15+,16+,21+/s2
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1.20E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50264216
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(1-naphthylam...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc4ccccc34)nc(Cl)nc12
Show InChI InChI=1/C22H20ClN5O2/c23-22-26-20(24-9-12-6-3-5-11-4-1-2-7-13(11)12)16-21(27-22)28(10-25-16)17-14-8-15(14)18(29)19(17)30/h1-7,10,14-15,17-19,29-30H,8-9H2,(H,24,26,27)/t14-,15+,17+,18+,19-/s2
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1.53E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50264215
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(3-Bromobenzy...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc12
Show InChI InChI=1/C18H17BrClN5O2/c19-9-3-1-2-8(4-9)6-21-16-12-17(24-18(20)23-16)25(7-22-12)13-10-5-11(10)14(26)15(13)27/h1-4,7,10-11,13-15,26-27H,5-6H2,(H,21,23,24)/t10-,11+,13+,14+,15-/s2
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1.60E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50264163
PNG
(5-[2-Chloro-6-(3-iodo-benzylamino)-purin-9-yl]-3,4...)
Show SMILES COC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1/C18H17ClIN5O5/c1-29-17(28)13-11(26)12(27)16(30-13)25-7-22-10-14(23-18(19)24-15(10)25)21-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,16,26-27H,6H2,1H3,(H,21,23,24)/t11-,12+,13-,16+/s2
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1.60E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50264164
PNG
(5-[2-Chloro-6-(3-iodo-benzylamino)-purin-9-yl]-3,4...)
Show SMILES CONC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1/C18H18ClIN6O5/c1-30-25-16(29)13-11(27)12(28)17(31-13)26-7-22-10-14(23-18(19)24-15(10)26)21-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,25,29)(H,21,23,24)/t11-,12+,13-,17+/s2
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1.67E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50264215
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(3-Bromobenzy...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc12
Show InChI InChI=1/C18H17BrClN5O2/c19-9-3-1-2-8(4-9)6-21-16-12-17(24-18(20)23-16)25(7-22-12)13-10-5-11(10)14(26)15(13)27/h1-4,7,10-11,13-15,26-27H,5-6H2,(H,21,23,24)/t10-,11+,13+,14+,15-/s2
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1.76E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50264171
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(trans-2-phen...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@H]3C[C@@H]3c3ccccc3)nc(Cl)nc12
Show InChI InChI=1/C20H20ClN5O2/c21-20-24-18(23-13-7-10(13)9-4-2-1-3-5-9)14-19(25-20)26(8-22-14)15-11-6-12(11)16(27)17(15)28/h1-5,8,10-13,15-17,27-28H,6-7H2,(H,23,24,25)/t10-,11+,12-,13+,15-,16-,17+/s2
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1.79E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50264171
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(trans-2-phen...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@H]3C[C@@H]3c3ccccc3)nc(Cl)nc12
Show InChI InChI=1/C20H20ClN5O2/c21-20-24-18(23-13-7-10(13)9-4-2-1-3-5-9)14-19(25-20)26(8-22-14)15-11-6-12(11)16(27)17(15)28/h1-5,8,10-13,15-17,27-28H,6-7H2,(H,23,24,25)/t10-,11+,12-,13+,15-,16-,17+/s2
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2.01E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50163020
PNG
((1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-chlo...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12
Show InChI InChI=1/C20H20Cl2N6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(22)27-17(12)28)24-7-9-3-2-4-10(21)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20+/s2
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2.30E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50264169
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(2,5-dimethox...)
Show SMILES COc1ccc(OC)c(CNc2nc(Cl)nc3n(cnc23)[C@@H]2[C@H]3C[C@H]3[C@@H](O)[C@H]2O)c1
Show InChI InChI=1/C20H22ClN5O4/c1-29-10-3-4-13(30-2)9(5-10)7-22-18-14-19(25-20(21)24-18)26(8-23-14)15-11-6-12(11)16(27)17(15)28/h3-5,8,11-12,15-17,27-28H,6-7H2,1-2H3,(H,22,24,25)/t11-,12+,15+,16+,17-/s2
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2.62E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50264169
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(2,5-dimethox...)
Show SMILES COc1ccc(OC)c(CNc2nc(Cl)nc3n(cnc23)[C@@H]2[C@H]3C[C@H]3[C@@H](O)[C@H]2O)c1
Show InChI InChI=1/C20H22ClN5O4/c1-29-10-3-4-13(30-2)9(5-10)7-22-18-14-19(25-20(21)24-18)26(8-23-14)15-11-6-12(11)16(27)17(15)28/h3-5,8,11-12,15-17,27-28H,6-7H2,1-2H3,(H,22,24,25)/t11-,12+,15+,16+,17-/s2
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3.00E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50264213
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(3-iodobenzyl...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1/C18H17ClIN5O2/c19-18-23-16(21-6-8-2-1-3-9(20)4-8)12-17(24-18)25(7-22-12)13-10-5-11(10)14(26)15(13)27/h1-4,7,10-11,13-15,26-27H,5-6H2,(H,21,23,24)/t10-,11+,13+,14+,15-/s2
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3.04E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50264214
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(3-chlorobenz...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12
Show InChI InChI=1/C18H17Cl2N5O2/c19-9-3-1-2-8(4-9)6-21-16-12-17(24-18(20)23-16)25(7-22-12)13-10-5-11(10)14(26)15(13)27/h1-4,7,10-11,13-15,26-27H,5-6H2,(H,21,23,24)/t10-,11+,13+,14+,15-/s2
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3.07E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50264214
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(3-chlorobenz...)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12
Show InChI InChI=1/C18H17Cl2N5O2/c19-9-3-1-2-8(4-9)6-21-16-12-17(24-18(20)23-16)25(7-22-12)13-10-5-11(10)14(26)15(13)27/h1-4,7,10-11,13-15,26-27H,5-6H2,(H,21,23,24)/t10-,11+,13+,14+,15-/s2
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4.51E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50264163
PNG
(5-[2-Chloro-6-(3-iodo-benzylamino)-purin-9-yl]-3,4...)
Show SMILES COC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1/C18H17ClIN5O5/c1-29-17(28)13-11(26)12(27)16(30-13)25-7-22-10-14(23-18(19)24-15(10)25)21-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,16,26-27H,6H2,1H3,(H,21,23,24)/t11-,12+,13-,16+/s2
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4.77E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50264166
PNG
((1S,2R,3S,4R,5S)-ethyl 4-(6-(3-chlorobenzylamino)-...)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12
Show InChI InChI=1/C21H21Cl2N5O4/c1-2-32-19(31)21-7-12(21)14(15(29)16(21)30)28-9-25-13-17(26-20(23)27-18(13)28)24-8-10-4-3-5-11(22)6-10/h3-6,9,12,14-16,29-30H,2,7-8H2,1H3,(H,24,26,27)/t12-,14-,15+,16+,21+/s2
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4.82E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(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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5.36E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50177307
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...)
Show SMILES CN(C)C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1/C19H20ClIN6O4/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/s2
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5.87E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50264168
PNG
((1S,2R,3S,4R,5S)-ethyl 4-(6-(3-chlorobenzylamino)-...)
Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(SC)nc12
Show InChI InChI=1/C22H24ClN5O4S/c1-3-32-20(31)22-8-13(22)15(16(29)17(22)30)28-10-25-14-18(26-21(33-2)27-19(14)28)24-9-11-5-4-6-12(23)7-11/h4-7,10,13,15-17,29-30H,3,8-9H2,1-2H3,(H,24,26,27)/t13-,15-,16+,17+,22+/s2
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6.63E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50264170
PNG
((1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(2-hydroxy-5-...)
Show SMILES COc1ccc(O)c(CNc2nc(Cl)nc3n(cnc23)[C@@H]2[C@H]3C[C@H]3[C@@H](O)[C@H]2O)c1
Show InChI InChI=1/C19H20ClN5O4/c1-29-9-2-3-12(26)8(4-9)6-21-17-13-18(24-19(20)23-17)25(7-22-13)14-10-5-11(10)15(27)16(14)28/h2-4,7,10-11,14-16,26-28H,5-6H2,1H3,(H,21,23,24)/t10-,11+,14+,15+,16-/s2
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6.87E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50177307
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H...)
Show SMILES CN(C)C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1/C19H20ClIN6O4/c1-26(2)17(30)14-12(28)13(29)18(31-14)27-8-23-11-15(24-19(20)25-16(11)27)22-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,7H2,1-2H3,(H,22,24,25)/t12-,13+,14-,18+/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells


Bioorg Med Chem 16: 8546-56 (2008)


Article DOI: 10.1016/j.bmc.2008.08.007
BindingDB Entry DOI: 10.7270/Q20R9P71
More data for this
Ligand-Target Pair
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