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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 403.4
BDBM50163874
Wt: 352.7
BDBM50100416
Wt: 368.7
BDBM50377683
Wt: 419.4
BDBM50389131
Wt: 361.3
BDBM50420417
Wt: 375.4
BDBM50420421
Wt: 420.4
BDBM50069999
Wt: 424.4
BDBM50069857
Wt: 420.4
BDBM50069858
Wt: 424.4
BDBM50069856
Wt: 420.4
BDBM50069859
Wt: 408.4
BDBM50069861
Wt: 422.4
BDBM50069981
Wt: 408.4
BDBM50069982
Wt: 429.8
BDBM50163878
Displayed 1 to 15 (of 62 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 64 hits in this display   
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))
BDBM50069857
PNG
(CHEMBL3407783)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cccs1
Show InChI InChI=1S/C20H20N6O3S/c1-21-17-13-18(25-12(24-17)6-5-10-4-3-7-30-10)26(9-23-13)14-11-8-20(11,19(29)22-2)16(28)15(14)27/h3-4,7,9,11,14-16,27-28H,8H2,1-2H3,(H,22,29)(H,21,24,25)/t11-,14-,15+,16+,20+/m1/s1
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0.570n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50069982
PNG
(CHEMBL3407778)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccco1
Show InChI InChI=1S/C20H20N6O4/c1-21-17-13-18(25-12(24-17)6-5-10-4-3-7-30-10)26(9-23-13)14-11-8-20(11,19(29)22-2)16(28)15(14)27/h3-4,7,9,11,14-16,27-28H,8H2,1-2H3,(H,22,29)(H,21,24,25)/t11-,14-,15+,16+,20+/m1/s1
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0.620n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50389131
PNG
(CHEMBL2064636)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccn1
Show InChI InChI=1S/C21H21N7O3/c1-22-18-14-19(27-13(26-18)7-6-11-5-3-4-8-24-11)28(10-25-14)15-12-9-21(12,20(31)23-2)17(30)16(15)29/h3-5,8,10,12,15-17,29-30H,9H2,1-2H3,(H,23,31)(H,22,26,27)/t12-,15-,16+,17+,21+/m1/s1
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1n/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]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting


J Med Chem 55: 4847-60 (2012)


Article DOI: 10.1021/jm300396n
BindingDB Entry DOI: 10.7270/Q2765GCG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50389131
PNG
(CHEMBL2064636)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccn1
Show InChI InChI=1S/C21H21N7O3/c1-22-18-14-19(27-13(26-18)7-6-11-5-3-4-8-24-11)28(10-25-14)15-12-9-21(12,20(31)23-2)17(30)16(15)29/h3-5,8,10,12,15-17,29-30H,9H2,1-2H3,(H,23,31)(H,22,26,27)/t12-,15-,16+,17+,21+/m1/s1
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1n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50069856
PNG
(CHEMBL3407788)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#CC1CCCCC1
Show InChI InChI=1S/C22H28N6O3/c1-23-19-15-20(27-14(26-19)9-8-12-6-4-3-5-7-12)28(11-25-15)16-13-10-22(13,21(31)24-2)18(30)17(16)29/h11-13,16-18,29-30H,3-7,10H2,1-2H3,(H,24,31)(H,23,26,27)/t13-,16-,17+,18+,22+/m1/s1
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1.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50069858
PNG
(CHEMBL3407774)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cnccn1
Show InChI InChI=1S/C20H20N8O3/c1-21-17-13-18(27-12(26-17)4-3-10-8-23-5-6-24-10)28(9-25-13)14-11-7-20(11,19(31)22-2)16(30)15(14)29/h5-6,8-9,11,14-16,29-30H,7H2,1-2H3,(H,22,31)(H,21,26,27)/t11-,14-,15+,16+,20+/m1/s1
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1.80n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50069999
PNG
(CHEMBL3407773)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ncccn1
Show InChI InChI=1S/C20H20N8O3/c1-21-17-13-18(27-12(26-17)5-4-11-23-6-3-7-24-11)28(9-25-13)14-10-8-20(10,19(31)22-2)16(30)15(14)29/h3,6-7,9-10,14-16,29-30H,8H2,1-2H3,(H,22,31)(H,21,26,27)/t10-,14-,15+,16+,20+/m1/s1
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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 [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50100416
PNG
((1S,2R,3S,4R,5S)-4-(2-Chloro-6-methylamino-purin-9...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(Cl)nc12
Show InChI InChI=1S/C14H17ClN6O3/c1-16-10-6-11(20-13(15)19-10)21(4-18-6)7-5-3-14(5,12(24)17-2)9(23)8(7)22/h4-5,7-9,22-23H,3H2,1-2H3,(H,17,24)(H,16,19,20)/t5-,7-,8+,9+,14+/m1/s1
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2.20n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of radioligand from human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 2813-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.001
BindingDB Entry DOI: 10.7270/Q2XK8GFH
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50100416
PNG
((1S,2R,3S,4R,5S)-4-(2-Chloro-6-methylamino-purin-9...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(Cl)nc12
Show InChI InChI=1S/C14H17ClN6O3/c1-16-10-6-11(20-13(15)19-10)21(4-18-6)7-5-3-14(5,12(24)17-2)9(23)8(7)22/h4-5,7-9,22-23H,3H2,1-2H3,(H,17,24)(H,16,19,20)/t5-,7-,8+,9+,14+/m1/s1
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2.20n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 1745-58 (2005)


Article DOI: 10.1021/jm049580r
BindingDB Entry DOI: 10.7270/Q23F4P52
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50069861
PNG
(CHEMBL3407776)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cc[nH]n1
Show InChI InChI=1S/C19H20N8O3/c1-20-16-12-17(25-11(24-16)4-3-9-5-6-23-26-9)27(8-22-12)13-10-7-19(10,18(30)21-2)15(29)14(13)28/h5-6,8,10,13-15,28-29H,7H2,1-2H3,(H,21,30)(H,23,26)(H,20,24,25)/t10-,13-,14+,15+,19+/m1/s1
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2.20n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50069981
PNG
(CHEMBL3407777)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cnn(C)c1
Show InChI InChI=1S/C20H22N8O3/c1-21-17-13-18(26-12(25-17)5-4-10-7-24-27(3)8-10)28(9-23-13)14-11-6-20(11,19(31)22-2)16(30)15(14)29/h7-9,11,14-16,29-30H,6H2,1-3H3,(H,22,31)(H,21,25,26)/t11-,14-,15+,16+,20+/m1/s1
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2.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50069859
PNG
(CHEMBL3407775)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cccnn1
Show InChI InChI=1S/C20H20N8O3/c1-21-17-13-18(26-12(25-17)6-5-10-4-3-7-24-27-10)28(9-23-13)14-11-8-20(11,19(31)22-2)16(30)15(14)29/h3-4,7,9,11,14-16,29-30H,8H2,1-2H3,(H,22,31)(H,21,25,26)/t11-,14-,15+,16+,20+/m1/s1
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3.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50420421
PNG
(CHEMBL2089339)
Show SMILES CCNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O)C#Cc1ccccc1
Show InChI InChI=1S/C21H21N5O2/c1-2-22-20-16-21(25-15(24-20)9-8-12-6-4-3-5-7-12)26(11-23-16)17-13-10-14(13)18(27)19(17)28/h3-7,11,13-14,17-19,27-28H,2,10H2,1H3,(H,22,24,25)/t13-,14+,17+,18+,19-/m0/s1
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5.02n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


ACS Med Chem Lett 3: 596-601 (2012)


Article DOI: 10.1021/ml300107e
BindingDB Entry DOI: 10.7270/Q2HD7WXX
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50420417
PNG
(CHEMBL2089335)
Show SMILES CNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O)C#Cc1ccccc1
Show InChI InChI=1S/C20H19N5O2/c1-21-19-15-20(24-14(23-19)8-7-11-5-3-2-4-6-11)25(10-22-15)16-12-9-13(12)17(26)18(16)27/h2-6,10,12-13,16-18,26-27H,9H2,1H3,(H,21,23,24)/t12-,13+,16+,17+,18-/m0/s1
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5.48n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


ACS Med Chem Lett 3: 596-601 (2012)


Article DOI: 10.1021/ml300107e
BindingDB Entry DOI: 10.7270/Q2HD7WXX
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens)
BDBM50163874
PNG
(CHEMBL3800048)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(C)nc(nc12)C#Cc1ccccc1
Show InChI InChI=1S/C22H21N5O3/c1-12-16-20(26-15(25-12)9-8-13-6-4-3-5-7-13)27(11-24-16)17-14-10-22(14,21(30)23-2)19(29)18(17)28/h3-7,11,14,17-19,28-29H,10H2,1-2H3,(H,23,30)/t14-,17-,18+,19+,22+/m1/s1
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6n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor expressed in CHO cell membranes incub...


J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50100416
PNG
((1S,2R,3S,4R,5S)-4-(2-Chloro-6-methylamino-purin-9...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(Cl)nc12
Show InChI InChI=1S/C14H17ClN6O3/c1-16-10-6-11(20-13(15)19-10)21(4-18-6)7-5-3-14(5,12(24)17-2)9(23)8(7)22/h4-5,7-9,22-23H,3H2,1-2H3,(H,17,24)(H,16,19,20)/t5-,7-,8+,9+,14+/m1/s1
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6.20n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Ability to displace specific radioligand [125I]AB-MECA binding at human Adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 1333-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00213-x
BindingDB Entry DOI: 10.7270/Q2445N1F
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50069856
PNG
(CHEMBL3407788)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#CC1CCCCC1
Show InChI InChI=1S/C22H28N6O3/c1-23-19-15-20(27-14(26-19)9-8-12-6-4-3-5-7-12)28(11-25-15)16-13-10-22(13,21(31)24-2)18(30)17(16)29/h11-13,16-18,29-30H,3-7,10H2,1-2H3,(H,24,31)(H,23,26,27)/t13-,16-,17+,18+,22+/m1/s1
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41n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50069857
PNG
(CHEMBL3407783)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cccs1
Show InChI InChI=1S/C20H20N6O3S/c1-21-17-13-18(25-12(24-17)6-5-10-4-3-7-30-10)26(9-23-13)14-11-8-20(11,19(29)22-2)16(28)15(14)27/h3-4,7,9,11,14-16,27-28H,8H2,1-2H3,(H,22,29)(H,21,24,25)/t11-,14-,15+,16+,20+/m1/s1
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43n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50100416
PNG
((1S,2R,3S,4R,5S)-4-(2-Chloro-6-methylamino-purin-9...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(Cl)nc12
Show InChI InChI=1S/C14H17ClN6O3/c1-16-10-6-11(20-13(15)19-10)21(4-18-6)7-5-3-14(5,12(24)17-2)9(23)8(7)22/h4-5,7-9,22-23H,3H2,1-2H3,(H,17,24)(H,16,19,20)/t5-,7-,8+,9+,14+/m1/s1
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49n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 2813-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.001
BindingDB Entry DOI: 10.7270/Q2XK8GFH
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50069861
PNG
(CHEMBL3407776)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cc[nH]n1
Show InChI InChI=1S/C19H20N8O3/c1-20-16-12-17(25-11(24-16)4-3-9-5-6-23-26-9)27(8-22-12)13-10-7-19(10,18(30)21-2)15(29)14(13)28/h5-6,8,10,13-15,28-29H,7H2,1-2H3,(H,21,30)(H,23,26)(H,20,24,25)/t10-,13-,14+,15+,19+/m1/s1
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50n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50069982
PNG
(CHEMBL3407778)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccco1
Show InChI InChI=1S/C20H20N6O4/c1-21-17-13-18(25-12(24-17)6-5-10-4-3-7-30-10)26(9-23-13)14-11-8-20(11,19(29)22-2)16(28)15(14)27/h3-4,7,9,11,14-16,27-28H,8H2,1-2H3,(H,22,29)(H,21,24,25)/t11-,14-,15+,16+,20+/m1/s1
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54n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(Mus musculus)
BDBM50100416
PNG
((1S,2R,3S,4R,5S)-4-(2-Chloro-6-methylamino-purin-9...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(Cl)nc12
Show InChI InChI=1S/C14H17ClN6O3/c1-16-10-6-11(20-13(15)19-10)21(4-18-6)7-5-3-14(5,12(24)17-2)9(23)8(7)22/h4-5,7-9,22-23H,3H2,1-2H3,(H,17,24)(H,16,19,20)/t5-,7-,8+,9+,14+/m1/s1
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55n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 2813-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.001
BindingDB Entry DOI: 10.7270/Q2XK8GFH
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50389131
PNG
(CHEMBL2064636)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccccn1
Show InChI InChI=1S/C21H21N7O3/c1-22-18-14-19(27-13(26-18)7-6-11-5-3-4-8-24-11)28(10-25-14)15-12-9-21(12,20(31)23-2)17(30)16(15)29/h3-5,8,10,12,15-17,29-30H,9H2,1-2H3,(H,23,31)(H,22,26,27)/t12-,15-,16+,17+,21+/m1/s1
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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 [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens)
BDBM50163878
PNG
(CHEMBL3799738)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2cnc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C19H16ClN5O3S/c1-21-18(28)19-6-10(19)14(15(26)16(19)27)25-8-23-11-7-22-13(24-17(11)25)5-3-9-2-4-12(20)29-9/h2,4,7-8,10,14-16,26-27H,6H2,1H3,(H,21,28)/t10-,14-,15+,16+,19+/m1/s1
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60n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor expressed in CHO cell membranes incub...


J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50069999
PNG
(CHEMBL3407773)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ncccn1
Show InChI InChI=1S/C20H20N8O3/c1-21-17-13-18(27-12(26-17)5-4-11-23-6-3-7-24-11)28(9-25-13)14-10-8-20(10,19(31)22-2)16(30)15(14)29/h3,6-7,9-10,14-16,29-30H,8H2,1-2H3,(H,22,31)(H,21,26,27)/t10-,14-,15+,16+,20+/m1/s1
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65n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50069858
PNG
(CHEMBL3407774)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cnccn1
Show InChI InChI=1S/C20H20N8O3/c1-21-17-13-18(27-12(26-17)4-3-10-8-23-5-6-24-10)28(9-25-13)14-11-7-20(11,19(31)22-2)16(30)15(14)29/h5-6,8-9,11,14-16,29-30H,7H2,1-2H3,(H,22,31)(H,21,26,27)/t11-,14-,15+,16+,20+/m1/s1
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68n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50069859
PNG
(CHEMBL3407775)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cccnn1
Show InChI InChI=1S/C20H20N8O3/c1-21-17-13-18(26-12(25-17)6-5-10-4-3-7-24-27-10)28(9-23-13)14-11-8-20(11,19(31)22-2)16(30)15(14)29/h3-4,7,9,11,14-16,29-30H,8H2,1-2H3,(H,22,31)(H,21,25,26)/t11-,14-,15+,16+,20+/m1/s1
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112n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50069981
PNG
(CHEMBL3407777)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cnn(C)c1
Show InChI InChI=1S/C20H22N8O3/c1-21-17-13-18(26-12(25-17)5-4-10-7-24-27(3)8-10)28(9-23-13)14-11-6-20(11,19(31)22-2)16(30)15(14)29/h7-9,11,14-16,29-30H,6H2,1-3H3,(H,22,31)(H,21,25,26)/t11-,14-,15+,16+,20+/m1/s1
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126n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50377683
PNG
(CHEMBL402607)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NOC)nc(Cl)nc12
Show InChI InChI=1S/C14H17ClN6O4/c1-16-12(24)14-3-5(14)7(8(22)9(14)23)21-4-17-6-10(20-25-2)18-13(15)19-11(6)21/h4-5,7-9,22-23H,3H2,1-2H3,(H,16,24)(H,18,19,20)/t5-,7-,8+,9+,14+/m1/s1
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149n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of radioligand from human adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 2813-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.001
BindingDB Entry DOI: 10.7270/Q2XK8GFH
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50163874
PNG
(CHEMBL3800048)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(C)nc(nc12)C#Cc1ccccc1
Show InChI InChI=1S/C22H21N5O3/c1-12-16-20(26-15(25-12)9-8-13-6-4-3-5-7-13)27(11-24-16)17-14-10-22(14,21(30)23-2)19(29)18(17)28/h3-7,11,14,17-19,28-29H,10H2,1-2H3,(H,23,30)/t14-,17-,18+,19+,22+/m1/s1
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158n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-Nmethyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes incu...


J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50100416
PNG
((1S,2R,3S,4R,5S)-4-(2-Chloro-6-methylamino-purin-9...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(Cl)nc12
Show InChI InChI=1S/C14H17ClN6O3/c1-16-10-6-11(20-13(15)19-10)21(4-18-6)7-5-3-14(5,12(24)17-2)9(23)8(7)22/h4-5,7-9,22-23H,3H2,1-2H3,(H,17,24)(H,16,19,20)/t5-,7-,8+,9+,14+/m1/s1
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160n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of radioligand from rat A3 adenosine receptor


Bioorg Med Chem Lett 18: 2813-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.001
BindingDB Entry DOI: 10.7270/Q2XK8GFH
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50100416
PNG
((1S,2R,3S,4R,5S)-4-(2-Chloro-6-methylamino-purin-9...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(Cl)nc12
Show InChI InChI=1S/C14H17ClN6O3/c1-16-10-6-11(20-13(15)19-10)21(4-18-6)7-5-3-14(5,12(24)17-2)9(23)8(7)22/h4-5,7-9,22-23H,3H2,1-2H3,(H,17,24)(H,16,19,20)/t5-,7-,8+,9+,14+/m1/s1
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160n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [125I]-AB-MECA binding to rat Adenosine A3 receptor expressed in CHO cells


J Med Chem 48: 1745-58 (2005)


Article DOI: 10.1021/jm049580r
BindingDB Entry DOI: 10.7270/Q23F4P52
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50377683
PNG
(CHEMBL402607)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NOC)nc(Cl)nc12
Show InChI InChI=1S/C14H17ClN6O4/c1-16-12(24)14-3-5(14)7(8(22)9(14)23)21-4-17-6-10(20-25-2)18-13(15)19-11(6)21/h4-5,7-9,22-23H,3H2,1-2H3,(H,16,24)(H,18,19,20)/t5-,7-,8+,9+,14+/m1/s1
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265n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of radioligand from human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 2813-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.001
BindingDB Entry DOI: 10.7270/Q2XK8GFH
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50163878
PNG
(CHEMBL3799738)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2cnc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C19H16ClN5O3S/c1-21-18(28)19-6-10(19)14(15(26)16(19)27)25-8-23-11-7-22-13(24-17(11)25)5-3-9-2-4-12(20)29-9/h2,4,7-8,10,14-16,26-27H,6H2,1H3,(H,21,28)/t10-,14-,15+,16+,19+/m1/s1
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396n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist activity at mouse adenosine A3 receptor expressed in HEK293 cell membranes assessed as inhibition of forskolin-stimulated cAMP accumulation p...


J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50100416
PNG
((1S,2R,3S,4R,5S)-4-(2-Chloro-6-methylamino-purin-9...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(Cl)nc12
Show InChI InChI=1S/C14H17ClN6O3/c1-16-10-6-11(20-13(15)19-10)21(4-18-6)7-5-3-14(5,12(24)17-2)9(23)8(7)22/h4-5,7-9,22-23H,3H2,1-2H3,(H,17,24)(H,16,19,20)/t5-,7-,8+,9+,14+/m1/s1
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805n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of radioligand from rat adenosine A1 receptor


Bioorg Med Chem Lett 18: 2813-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.001
BindingDB Entry DOI: 10.7270/Q2XK8GFH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50100416
PNG
((1S,2R,3S,4R,5S)-4-(2-Chloro-6-methylamino-purin-9...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(Cl)nc12
Show InChI InChI=1S/C14H17ClN6O3/c1-16-10-6-11(20-13(15)19-10)21(4-18-6)7-5-3-14(5,12(24)17-2)9(23)8(7)22/h4-5,7-9,22-23H,3H2,1-2H3,(H,17,24)(H,16,19,20)/t5-,7-,8+,9+,14+/m1/s1
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805n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 receptor in rat brain membrane


Bioorg Med Chem Lett 11: 1333-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00213-x
BindingDB Entry DOI: 10.7270/Q2445N1F
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50377683
PNG
(CHEMBL402607)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NOC)nc(Cl)nc12
Show InChI InChI=1S/C14H17ClN6O4/c1-16-12(24)14-3-5(14)7(8(22)9(14)23)21-4-17-6-10(20-25-2)18-13(15)19-11(6)21/h4-5,7-9,22-23H,3H2,1-2H3,(H,16,24)(H,18,19,20)/t5-,7-,8+,9+,14+/m1/s1
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877n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 2813-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.001
BindingDB Entry DOI: 10.7270/Q2XK8GFH
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(Mus musculus)
BDBM50377683
PNG
(CHEMBL402607)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NOC)nc(Cl)nc12
Show InChI InChI=1S/C14H17ClN6O4/c1-16-12(24)14-3-5(14)7(8(22)9(14)23)21-4-17-6-10(20-25-2)18-13(15)19-11(6)21/h4-5,7-9,22-23H,3H2,1-2H3,(H,16,24)(H,18,19,20)/t5-,7-,8+,9+,14+/m1/s1
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1.16E+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 [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 2813-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.001
BindingDB Entry DOI: 10.7270/Q2XK8GFH
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50420421
PNG
(CHEMBL2089339)
Show SMILES CCNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O)C#Cc1ccccc1
Show InChI InChI=1S/C21H21N5O2/c1-2-22-20-16-21(25-15(24-20)9-8-12-6-4-3-5-7-12)26(11-23-16)17-13-10-14(13)18(27)19(17)28/h3-7,11,13-14,17-19,27-28H,2,10H2,1H3,(H,22,24,25)/t13-,14+,17+,18+,19-/m0/s1
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1.48E+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 [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes aft...


J Med Chem 56: 5949-63 (2014)


Article DOI: 10.1021/jm4007966
BindingDB Entry DOI: 10.7270/Q2GX4D0R
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50420417
PNG
(CHEMBL2089335)
Show SMILES CNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O)C#Cc1ccccc1
Show InChI InChI=1S/C20H19N5O2/c1-21-19-15-20(24-14(23-19)8-7-11-5-3-2-4-6-11)25(10-22-15)16-12-9-13(12)17(26)18(16)27/h2-6,10,12-13,16-18,26-27H,9H2,1H3,(H,21,23,24)/t12-,13+,16+,17+,18-/m0/s1
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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 [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes aft...


J Med Chem 56: 5949-63 (2014)


Article DOI: 10.1021/jm4007966
BindingDB Entry DOI: 10.7270/Q2GX4D0R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50100416
PNG
((1S,2R,3S,4R,5S)-4-(2-Chloro-6-methylamino-purin-9...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(Cl)nc12
Show InChI InChI=1S/C14H17ClN6O3/c1-16-10-6-11(20-13(15)19-10)21(4-18-6)7-5-3-14(5,12(24)17-2)9(23)8(7)22/h4-5,7-9,22-23H,3H2,1-2H3,(H,17,24)(H,16,19,20)/t5-,7-,8+,9+,14+/m1/s1
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2.10E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [3H]-R-PIA binding to human Adenosine A1 receptor expressed in CHO cells


J Med Chem 48: 1745-58 (2005)


Article DOI: 10.1021/jm049580r
BindingDB Entry DOI: 10.7270/Q23F4P52
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50100416
PNG
((1S,2R,3S,4R,5S)-4-(2-Chloro-6-methylamino-purin-9...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(Cl)nc12
Show InChI InChI=1S/C14H17ClN6O3/c1-16-10-6-11(20-13(15)19-10)21(4-18-6)7-5-3-14(5,12(24)17-2)9(23)8(7)22/h4-5,7-9,22-23H,3H2,1-2H3,(H,17,24)(H,16,19,20)/t5-,7-,8+,9+,14+/m1/s1
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2.10E+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 radioligand from human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 2813-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.001
BindingDB Entry DOI: 10.7270/Q2XK8GFH
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(Mus musculus)
BDBM50420417
PNG
(CHEMBL2089335)
Show SMILES CNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O)C#Cc1ccccc1
Show InChI InChI=1S/C20H19N5O2/c1-21-19-15-20(24-14(23-19)8-7-11-5-3-2-4-6-11)25(10-22-15)16-12-9-13(12)17(26)18(16)27/h2-6,10,12-13,16-18,26-27H,9H2,1H3,(H,21,23,24)/t12-,13+,16+,17+,18-/m0/s1
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3.80E+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 [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse adenosine A1 receptor expressed in HEK293 cell membranes aft...


J Med Chem 56: 5949-63 (2014)


Article DOI: 10.1021/jm4007966
BindingDB Entry DOI: 10.7270/Q2GX4D0R
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50100416
PNG
((1S,2R,3S,4R,5S)-4-(2-Chloro-6-methylamino-purin-9...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(Cl)nc12
Show InChI InChI=1S/C14H17ClN6O3/c1-16-10-6-11(20-13(15)19-10)21(4-18-6)7-5-3-14(5,12(24)17-2)9(23)8(7)22/h4-5,7-9,22-23H,3H2,1-2H3,(H,17,24)(H,16,19,20)/t5-,7-,8+,9+,14+/m1/s1
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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 radioligand from rat adenosine A2A receptor


Bioorg Med Chem Lett 18: 2813-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.001
BindingDB Entry DOI: 10.7270/Q2XK8GFH
More data for this
Ligand-Target Pair
Adenosine A2a receptor


(Mus musculus)
BDBM50100416
PNG
((1S,2R,3S,4R,5S)-4-(2-Chloro-6-methylamino-purin-9...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(Cl)nc12
Show InChI InChI=1S/C14H17ClN6O3/c1-16-10-6-11(20-13(15)19-10)21(4-18-6)7-5-3-14(5,12(24)17-2)9(23)8(7)22/h4-5,7-9,22-23H,3H2,1-2H3,(H,17,24)(H,16,19,20)/t5-,7-,8+,9+,14+/m1/s1
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2.04E+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]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from mouse recombinant adenosine A2A receptor expressed in...


Bioorg Med Chem Lett 18: 2813-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.001
BindingDB Entry DOI: 10.7270/Q2XK8GFH
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50069858
PNG
(CHEMBL3407774)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cnccn1
Show InChI InChI=1S/C20H20N8O3/c1-21-17-13-18(27-12(26-17)4-3-10-8-23-5-6-24-10)28(9-25-13)14-11-7-20(11,19(31)22-2)16(30)15(14)29/h5-6,8-9,11,14-16,29-30H,7H2,1-2H3,(H,22,31)(H,21,26,27)/t11-,14-,15+,16+,20+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human microsomes preincubated for 5 mins before substrate addition measured after 10 mins by LC/MS/MS analysis


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50069858
PNG
(CHEMBL3407774)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cnccn1
Show InChI InChI=1S/C20H20N8O3/c1-21-17-13-18(27-12(26-17)4-3-10-8-23-5-6-24-10)28(9-25-13)14-11-7-20(11,19(31)22-2)16(30)15(14)29/h5-6,8-9,11,14-16,29-30H,7H2,1-2H3,(H,22,31)(H,21,26,27)/t11-,14-,15+,16+,20+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human microsomes preincubated for 5 mins before substrate addition measured after 10 mins by LC/MS/MS analysis


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50069858
PNG
(CHEMBL3407774)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cnccn1
Show InChI InChI=1S/C20H20N8O3/c1-21-17-13-18(27-12(26-17)4-3-10-8-23-5-6-24-10)28(9-25-13)14-11-7-20(11,19(31)22-2)16(30)15(14)29/h5-6,8-9,11,14-16,29-30H,7H2,1-2H3,(H,22,31)(H,21,26,27)/t11-,14-,15+,16+,20+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human microsomes preincubated for 5 mins before substrate addition measured after 10 mins by LC/MS/MS analysis


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50069858
PNG
(CHEMBL3407774)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cnccn1
Show InChI InChI=1S/C20H20N8O3/c1-21-17-13-18(27-12(26-17)4-3-10-8-23-5-6-24-10)28(9-25-13)14-11-7-20(11,19(31)22-2)16(30)15(14)29/h5-6,8-9,11,14-16,29-30H,7H2,1-2H3,(H,22,31)(H,21,26,27)/t11-,14-,15+,16+,20+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human microsomes preincubated for 5 mins before substrate addition measured after 10 mins by LC/MS/MS analysis


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50069858
PNG
(CHEMBL3407774)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1cnccn1
Show InChI InChI=1S/C20H20N8O3/c1-21-17-13-18(27-12(26-17)4-3-10-8-23-5-6-24-10)28(9-25-13)14-11-7-20(11,19(31)22-2)16(30)15(14)29/h5-6,8-9,11,14-16,29-30H,7H2,1-2H3,(H,22,31)(H,21,26,27)/t11-,14-,15+,16+,20+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human microsomes preincubated for 5 mins before substrate addition measured after 10 mins by LC/MS/MS analysis


J Med Chem 57: 9901-14 (2014)


Article DOI: 10.1021/jm501021n
BindingDB Entry DOI: 10.7270/Q2S1846G
More data for this
Ligand-Target Pair
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