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PubMed code 22921089

Compile data set for download or QSAR
Found 62 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Adenosine receptor A1


(Homo sapiens (Human))		BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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 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 [3H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
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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 6.80n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50379106
PNG
(CHEMBL2012684)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCC3CC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C15H18ClN5O2/c16-15-19-13(17-4-6-1-2-6)9-14(20-15)21(5-18-9)10-7-3-8(7)11(22)12(10)23/h5-8,10-12,22-23H,1-4H2,(H,17,19,20)/t7-,8+,10+,11+,12-/m0/s1
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 8.90n/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 A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50367265
PNG
(BDBM50396917 | CHEMBL1512545 | CHEMBL603401)
Show SMILES NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4n(cnc34)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
Show InChI InChI=1S/C28H32N8O6/c29-9-10-30-21(38)11-16-1-5-18(6-2-16)34-22(39)12-17-3-7-19(8-4-17)35-26-23-27(32-14-31-26)36(15-33-23)28-25(41)24(40)20(13-37)42-28/h1-8,14-15,20,24-25,28,37,40-41H,9-13,29H2,(H,30,38)(H,34,39)(H,31,32,35)/t20-,24-,25-,28?/m1/s1
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 10.4n/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 from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50367265
PNG
(BDBM50396917 | CHEMBL1512545 | CHEMBL603401)
Show SMILES NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4n(cnc34)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
Show InChI InChI=1S/C28H32N8O6/c29-9-10-30-21(38)11-16-1-5-18(6-2-16)34-22(39)12-17-3-7-19(8-4-17)35-26-23-27(32-14-31-26)36(15-33-23)28-25(41)24(40)20(13-37)42-28/h1-8,14-15,20,24-25,28,37,40-41H,9-13,29H2,(H,30,38)(H,34,39)(H,31,32,35)/t20-,24-,25-,28?/m1/s1
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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 [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50396930
PNG
(CHEMBL2170795)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NC(C3CC3)C3CC3)ncnc12 |r|
Show InChI InChI=1S/C18H23N5O2/c24-15-11-5-10(11)14(16(15)25)23-7-21-13-17(19-6-20-18(13)23)22-12(8-1-2-8)9-3-4-9/h6-12,14-16,24-25H,1-5H2,(H,19,20,22)/t10-,11+,14+,15+,16-/m0/s1
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 17n/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 A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
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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 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 [3H]CGS21680 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50379107
PNG
(CHEMBL2012686)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C18H22ClN5O2/c19-18-22-16(21-11(7-1-2-7)8-3-4-8)12-17(23-18)24(6-20-12)13-9-5-10(9)14(25)15(13)26/h6-11,13-15,25-26H,1-5H2,(H,21,22,23)/t9-,10+,13+,14+,15-/m0/s1
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 47.9n/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 from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50396930
PNG
(CHEMBL2170795)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NC(C3CC3)C3CC3)ncnc12 |r|
Show InChI InChI=1S/C18H23N5O2/c24-15-11-5-10(11)14(16(15)25)23-7-21-13-17(19-6-20-18(13)23)22-12(8-1-2-8)9-3-4-9/h6-12,14-16,24-25H,1-5H2,(H,19,20,22)/t10-,11+,14+,15+,16-/m0/s1
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 56.1n/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]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50396927
PNG
(CHEMBL2170785)
Show SMILES CC[C@@H](Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O)C1CC1 |r|
Show InChI InChI=1S/C17H22ClN5O2/c1-2-10(7-3-4-7)20-15-11-16(22-17(18)21-15)23(6-19-11)12-8-5-9(8)13(24)14(12)25/h6-10,12-14,24-25H,2-5H2,1H3,(H,20,21,22)/t8-,9+,10+,12+,13+,14-/m0/s1
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 68.1n/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]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50379106
PNG
(CHEMBL2012684)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCC3CC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C15H18ClN5O2/c16-15-19-13(17-4-6-1-2-6)9-14(20-15)21(5-18-9)10-7-3-8(7)11(22)12(10)23/h5-8,10-12,22-23H,1-4H2,(H,17,19,20)/t7-,8+,10+,11+,12-/m0/s1
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 68.4n/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 from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50396929
PNG
(CHEMBL2170797)
Show SMILES NNc1nc(NC(C2CC2)C2CC2)c2ncn([C@@H]3[C@H]4C[C@H]4[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C18H25N7O2/c19-24-18-22-16(21-11(7-1-2-7)8-3-4-8)12-17(23-18)25(6-20-12)13-9-5-10(9)14(26)15(13)27/h6-11,13-15,26-27H,1-5,19H2,(H2,21,22,23,24)/t9-,10+,13+,14+,15-/m0/s1
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 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 A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50396925
PNG
(CHEMBL2170787)
Show SMILES CC(C)[C@@H](Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O)C1CC1 |r|
Show InChI InChI=1S/C18H24ClN5O2/c1-7(2)11(8-3-4-8)21-16-12-17(23-18(19)22-16)24(6-20-12)13-9-5-10(9)14(25)15(13)26/h6-11,13-15,25-26H,3-5H2,1-2H3,(H,21,22,23)/t9-,10+,11+,13+,14+,15-/m0/s1
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 76n/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 from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50379118
PNG
(CHEMBL2012685)
Show SMILES CC(Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O)C1CC1 |r|
Show InChI InChI=1S/C16H20ClN5O2/c1-6(7-2-3-7)19-14-10-15(21-16(17)20-14)22(5-18-10)11-8-4-9(8)12(23)13(11)24/h5-9,11-13,23-24H,2-4H2,1H3,(H,19,20,21)/t6?,8-,9+,11+,12+,13-/m0/s1
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 86.8n/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 from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50379118
PNG
(CHEMBL2012685)
Show SMILES CC(Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O)C1CC1 |r|
Show InChI InChI=1S/C16H20ClN5O2/c1-6(7-2-3-7)19-14-10-15(21-16(17)20-14)22(5-18-10)11-8-4-9(8)12(23)13(11)24/h5-9,11-13,23-24H,2-4H2,1H3,(H,19,20,21)/t6?,8-,9+,11+,12+,13-/m0/s1
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 110n/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 A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50396922
PNG
(CHEMBL2170790)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@@H](C3CC3)C3CCC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H24ClN5O2/c20-19-23-17(22-12(9-4-5-9)8-2-1-3-8)13-18(24-19)25(7-21-13)14-10-6-11(10)15(26)16(14)27/h7-12,14-16,26-27H,1-6H2,(H,22,23,24)/t10-,11+,12+,14+,15+,16-/m0/s1
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 120n/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 from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50396924
PNG
(CHEMBL2170788)
Show SMILES CC(C)[C@H](Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O)C1CC1 |r|
Show InChI InChI=1S/C18H24ClN5O2/c1-7(2)11(8-3-4-8)21-16-12-17(23-18(19)22-16)24(6-20-12)13-9-5-10(9)14(25)15(13)26/h6-11,13-15,25-26H,3-5H2,1-2H3,(H,21,22,23)/t9-,10+,11-,13+,14+,15-/m0/s1
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 150n/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 from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50396926
PNG
(CHEMBL2170786)
Show SMILES CC[C@H](Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O)C1CC1 |r|
Show InChI InChI=1S/C17H22ClN5O2/c1-2-10(7-3-4-7)20-15-11-16(22-17(18)21-15)23(6-19-11)12-8-5-9(8)13(24)14(12)25/h6-10,12-14,24-25H,2-5H2,1H3,(H,20,21,22)/t8-,9+,10-,12+,13+,14-/m0/s1
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 150n/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 from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50396927
PNG
(CHEMBL2170785)
Show SMILES CC[C@@H](Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O)C1CC1 |r|
Show InChI InChI=1S/C17H22ClN5O2/c1-2-10(7-3-4-7)20-15-11-16(22-17(18)21-15)23(6-19-11)12-8-5-9(8)13(24)14(12)25/h6-10,12-14,24-25H,2-5H2,1H3,(H,20,21,22)/t8-,9+,10+,12+,13+,14-/m0/s1
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 150n/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 A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50379127
PNG
(CHEMBL2012672)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H12ClN5O2/c12-11-15-9(13)5-10(16-11)17(2-14-5)6-3-1-4(3)7(18)8(6)19/h2-4,6-8,18-19H,1H2,(H2,13,15,16)/t3-,4+,6+,7+,8-/m0/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 [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50396920
PNG
(CHEMBL2170792)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@@H](CC3CC3)C3CC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H24ClN5O2/c20-19-23-17(22-12(9-3-4-9)5-8-1-2-8)13-18(24-19)25(7-21-13)14-10-6-11(10)15(26)16(14)27/h7-12,14-16,26-27H,1-6H2,(H,22,23,24)/t10-,11+,12-,14+,15+,16-/m0/s1
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 170n/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 from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50396919
PNG
(CHEMBL2170796)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NC(C3CC3)C3CC3)nc(I)nc12 |r|
Show InChI InChI=1S/C18H22IN5O2/c19-18-22-16(21-11(7-1-2-7)8-3-4-8)12-17(23-18)24(6-20-12)13-9-5-10(9)14(25)15(13)26/h6-11,13-15,25-26H,1-5H2,(H,21,22,23)/t9-,10+,13+,14+,15-/m0/s1
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 182n/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 A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50396929
PNG
(CHEMBL2170797)
Show SMILES NNc1nc(NC(C2CC2)C2CC2)c2ncn([C@@H]3[C@H]4C[C@H]4[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C18H25N7O2/c19-24-18-22-16(21-11(7-1-2-7)8-3-4-8)12-17(23-18)25(6-20-12)13-9-5-10(9)14(26)15(13)27/h6-11,13-15,26-27H,1-5,19H2,(H2,21,22,23,24)/t9-,10+,13+,14+,15-/m0/s1
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 210n/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 from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50396923
PNG
(CHEMBL2170789)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@H](C3CC3)C3CCC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H24ClN5O2/c20-19-23-17(22-12(9-4-5-9)8-2-1-3-8)13-18(24-19)25(7-21-13)14-10-6-11(10)15(26)16(14)27/h7-12,14-16,26-27H,1-6H2,(H,22,23,24)/t10-,11+,12-,14+,15+,16-/m0/s1
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 270n/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 from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50379127
PNG
(CHEMBL2012672)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H12ClN5O2/c12-11-15-9(13)5-10(16-11)17(2-14-5)6-3-1-4(3)7(18)8(6)19/h2-4,6-8,18-19H,1H2,(H2,13,15,16)/t3-,4+,6+,7+,8-/m0/s1
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 350n/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 from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50367265
PNG
(BDBM50396917 | CHEMBL1512545 | CHEMBL603401)
Show SMILES NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4n(cnc34)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
Show InChI InChI=1S/C28H32N8O6/c29-9-10-30-21(38)11-16-1-5-18(6-2-16)34-22(39)12-17-3-7-19(8-4-17)35-26-23-27(32-14-31-26)36(15-33-23)28-25(41)24(40)20(13-37)42-28/h1-8,14-15,20,24-25,28,37,40-41H,9-13,29H2,(H,30,38)(H,34,39)(H,31,32,35)/t20-,24-,25-,28?/m1/s1
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 370n/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 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50379107
PNG
(CHEMBL2012686)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C18H22ClN5O2/c19-18-22-16(21-11(7-1-2-7)8-3-4-8)12-17(23-18)24(6-20-12)13-9-5-10(9)14(25)15(13)26/h6-11,13-15,25-26H,1-5H2,(H,21,22,23)/t9-,10+,13+,14+,15-/m0/s1
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 470n/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 A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50396919
PNG
(CHEMBL2170796)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NC(C3CC3)C3CC3)nc(I)nc12 |r|
Show InChI InChI=1S/C18H22IN5O2/c19-18-22-16(21-11(7-1-2-7)8-3-4-8)12-17(23-18)24(6-20-12)13-9-5-10(9)14(25)15(13)26/h6-11,13-15,25-26H,1-5H2,(H,21,22,23)/t9-,10+,13+,14+,15-/m0/s1
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 488n/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 from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50396921
PNG
(CHEMBL2170791)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@H](CC3CC3)C3CC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H24ClN5O2/c20-19-23-17(22-12(9-3-4-9)5-8-1-2-8)13-18(24-19)25(7-21-13)14-10-6-11(10)15(26)16(14)27/h7-12,14-16,26-27H,1-6H2,(H,22,23,24)/t10-,11+,12+,14+,15+,16-/m0/s1
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 490n/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 from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50396918
PNG
(CHEMBL2170798)
Show SMILES COC(=O)c1cnn(c1)-c1nc(NC(C2CC2)C2CC2)c2ncn([C@@H]3[C@H]4C[C@H]4[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C23H27N7O4/c1-34-22(33)12-7-25-30(8-12)23-27-20(26-15(10-2-3-10)11-4-5-11)16-21(28-23)29(9-24-16)17-13-6-14(13)18(31)19(17)32/h7-11,13-15,17-19,31-32H,2-6H2,1H3,(H,26,27,28)/t13-,14+,17+,18+,19-/m0/s1
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 490n/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 A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50396920
PNG
(CHEMBL2170792)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@@H](CC3CC3)C3CC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H24ClN5O2/c20-19-23-17(22-12(9-3-4-9)5-8-1-2-8)13-18(24-19)25(7-21-13)14-10-6-11(10)15(26)16(14)27/h7-12,14-16,26-27H,1-6H2,(H,22,23,24)/t10-,11+,12-,14+,15+,16-/m0/s1
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 550n/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 A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50379122
PNG
(CHEMBL2012680)
Show SMILES CCNc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C13H16ClN5O2/c1-2-15-11-7-12(18-13(14)17-11)19(4-16-7)8-5-3-6(5)9(20)10(8)21/h4-6,8-10,20-21H,2-3H2,1H3,(H,15,17,18)/t5-,6+,8+,9+,10-/m0/s1
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 606n/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 A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50396928
PNG
(CHEMBL2170799)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NC(C3CC3)C3CC3)nc(nc12)-n1cc(cn1)C(O)=O |r|
Show InChI InChI=1S/C22H25N7O4/c30-17-13-5-12(13)16(18(17)31)28-8-23-15-19(25-14(9-1-2-9)10-3-4-10)26-22(27-20(15)28)29-7-11(6-24-29)21(32)33/h6-10,12-14,16-18,30-31H,1-5H2,(H,32,33)(H,25,26,27)/t12-,13+,16+,17+,18-/m0/s1
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 640n/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 A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50396932
PNG
(CHEMBL2170800)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCC(C3CC3)C3CC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H24ClN5O2/c20-19-23-17(21-6-12(8-1-2-8)9-3-4-9)13-18(24-19)25(7-22-13)14-10-5-11(10)15(26)16(14)27/h7-12,14-16,26-27H,1-6H2,(H,21,23,24)/t10-,11+,14+,15+,16-/m0/s1
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 670n/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 A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50396918
PNG
(CHEMBL2170798)
Show SMILES COC(=O)c1cnn(c1)-c1nc(NC(C2CC2)C2CC2)c2ncn([C@@H]3[C@H]4C[C@H]4[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C23H27N7O4/c1-34-22(33)12-7-25-30(8-12)23-27-20(26-15(10-2-3-10)11-4-5-11)16-21(28-23)29(9-24-16)17-13-6-14(13)18(31)19(17)32/h7-11,13-15,17-19,31-32H,2-6H2,1H3,(H,26,27,28)/t13-,14+,17+,18+,19-/m0/s1
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 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]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50396932
PNG
(CHEMBL2170800)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCC(C3CC3)C3CC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H24ClN5O2/c20-19-23-17(21-6-12(8-1-2-8)9-3-4-9)13-18(24-19)25(7-22-13)14-10-5-11(10)15(26)16(14)27/h7-12,14-16,26-27H,1-6H2,(H,21,23,24)/t10-,11+,14+,15+,16-/m0/s1
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 780n/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 from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50396926
PNG
(CHEMBL2170786)
Show SMILES CC[C@H](Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O)C1CC1 |r|
Show InChI InChI=1S/C17H22ClN5O2/c1-2-10(7-3-4-7)20-15-11-16(22-17(18)21-15)23(6-19-11)12-8-5-9(8)13(24)14(12)25/h6-10,12-14,24-25H,2-5H2,1H3,(H,20,21,22)/t8-,9+,10-,12+,13+,14-/m0/s1
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 780n/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 A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50396925
PNG
(CHEMBL2170787)
Show SMILES CC(C)[C@@H](Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O)C1CC1 |r|
Show InChI InChI=1S/C18H24ClN5O2/c1-7(2)11(8-3-4-8)21-16-12-17(23-18(19)22-16)24(6-20-12)13-9-5-10(9)14(25)15(13)26/h6-11,13-15,25-26H,3-5H2,1-2H3,(H,21,22,23)/t9-,10+,11+,13+,14+,15-/m0/s1
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 780n/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 A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50396931
PNG
(CHEMBL2170793)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@H](C3CC3)c3ccccc3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C21H22ClN5O2/c22-21-25-19(24-14(11-6-7-11)10-4-2-1-3-5-10)15-20(26-21)27(9-23-15)16-12-8-13(12)17(28)18(16)29/h1-5,9,11-14,16-18,28-29H,6-8H2,(H,24,25,26)/t12-,13+,14-,16+,17+,18-/m0/s1
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 790n/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 A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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 794n/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 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50379122
PNG
(CHEMBL2012680)
Show SMILES CCNc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C13H16ClN5O2/c1-2-15-11-7-12(18-13(14)17-11)19(4-16-7)8-5-3-6(5)9(20)10(8)21/h4-6,8-10,20-21H,2-3H2,1H3,(H,15,17,18)/t5-,6+,8+,9+,10-/m0/s1
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 930n/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 from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50396928
PNG
(CHEMBL2170799)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NC(C3CC3)C3CC3)nc(nc12)-n1cc(cn1)C(O)=O |r|
Show InChI InChI=1S/C22H25N7O4/c30-17-13-5-12(13)16(18(17)31)28-8-23-15-19(25-14(9-1-2-9)10-3-4-10)26-22(27-20(15)28)29-7-11(6-24-29)21(32)33/h6-10,12-14,16-18,30-31H,1-5H2,(H,32,33)(H,25,26,27)/t12-,13+,16+,17+,18-/m0/s1
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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 from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50396925
PNG
(CHEMBL2170787)
Show SMILES CC(C)[C@@H](Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O)C1CC1 |r|
Show InChI InChI=1S/C18H24ClN5O2/c1-7(2)11(8-3-4-8)21-16-12-17(23-18(19)22-16)24(6-20-12)13-9-5-10(9)14(25)15(13)26/h6-11,13-15,25-26H,3-5H2,1-2H3,(H,21,22,23)/t9-,10+,11+,13+,14+,15-/m0/s1
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 1.57E+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 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50396924
PNG
(CHEMBL2170788)
Show SMILES CC(C)[C@H](Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O)C1CC1 |r|
Show InChI InChI=1S/C18H24ClN5O2/c1-7(2)11(8-3-4-8)21-16-12-17(23-18(19)22-16)24(6-20-12)13-9-5-10(9)14(25)15(13)26/h6-11,13-15,25-26H,3-5H2,1-2H3,(H,21,22,23)/t9-,10+,11-,13+,14+,15-/m0/s1
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 1.72E+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]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50396921
PNG
(CHEMBL2170791)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@H](CC3CC3)C3CC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H24ClN5O2/c20-19-23-17(22-12(9-3-4-9)5-8-1-2-8)13-18(24-19)25(7-21-13)14-10-6-11(10)15(26)16(14)27/h7-12,14-16,26-27H,1-6H2,(H,22,23,24)/t10-,11+,12+,14+,15+,16-/m0/s1
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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 [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50396933
PNG
(CHEMBL2170794)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@@H](C3CC3)c3ccccc3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C21H22ClN5O2/c22-21-25-19(24-14(11-6-7-11)10-4-2-1-3-5-10)15-20(26-21)27(9-23-15)16-12-8-13(12)17(28)18(16)29/h1-5,9,11-14,16-18,28-29H,6-8H2,(H,24,25,26)/t12-,13+,14+,16+,17+,18-/m0/s1
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 2.20E+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 [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50396919
PNG
(CHEMBL2170796)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NC(C3CC3)C3CC3)nc(I)nc12 |r|
Show InChI InChI=1S/C18H22IN5O2/c19-18-22-16(21-11(7-1-2-7)8-3-4-8)12-17(23-18)24(6-20-12)13-9-5-10(9)14(25)15(13)26/h6-11,13-15,25-26H,1-5H2,(H,21,22,23)/t9-,10+,13+,14+,15-/m0/s1
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 2.23E+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 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50085658
PNG
((2R,3R,4S,5R)-2-(2-Chloro-6-cyclopentylamino-purin...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1
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 2.27E+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 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50396920
PNG
(CHEMBL2170792)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@@H](CC3CC3)C3CC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H24ClN5O2/c20-19-23-17(22-12(9-3-4-9)5-8-1-2-8)13-18(24-19)25(7-21-13)14-10-6-11(10)15(26)16(14)27/h7-12,14-16,26-27H,1-6H2,(H,22,23,24)/t10-,11+,12-,14+,15+,16-/m0/s1
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 2.55E+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 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50396922
PNG
(CHEMBL2170790)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@@H](C3CC3)C3CCC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H24ClN5O2/c20-19-23-17(22-12(9-4-5-9)8-2-1-3-8)13-18(24-19)25(7-21-13)14-10-6-11(10)15(26)16(14)27/h7-12,14-16,26-27H,1-6H2,(H,22,23,24)/t10-,11+,12+,14+,15+,16-/m0/s1
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 2.79E+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 [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50396923
PNG
(CHEMBL2170789)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@H](C3CC3)C3CCC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H24ClN5O2/c20-19-23-17(22-12(9-4-5-9)8-2-1-3-8)13-18(24-19)25(7-21-13)14-10-6-11(10)15(26)16(14)27/h7-12,14-16,26-27H,1-6H2,(H,22,23,24)/t10-,11+,12-,14+,15+,16-/m0/s1
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 2.93E+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]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50396931
PNG
(CHEMBL2170793)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@H](C3CC3)c3ccccc3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C21H22ClN5O2/c22-21-25-19(24-14(11-6-7-11)10-4-2-1-3-5-10)15-20(26-21)27(9-23-15)16-12-8-13(12)17(28)18(16)29/h1-5,9,11-14,16-18,28-29H,6-8H2,(H,24,25,26)/t12-,13+,14-,16+,17+,18-/m0/s1
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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]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50379127
PNG
(CHEMBL2012672)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H12ClN5O2/c12-11-15-9(13)5-10(16-11)17(2-14-5)6-3-1-4(3)7(18)8(6)19/h2-4,6-8,18-19H,1H2,(H2,13,15,16)/t3-,4+,6+,7+,8-/m0/s1
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 3.14E+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 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50396927
PNG
(CHEMBL2170785)
Show SMILES CC[C@@H](Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O)C1CC1 |r|
Show InChI InChI=1S/C17H22ClN5O2/c1-2-10(7-3-4-7)20-15-11-16(22-17(18)21-15)23(6-19-11)12-8-5-9(8)13(24)14(12)25/h6-10,12-14,24-25H,2-5H2,1H3,(H,20,21,22)/t8-,9+,10+,12+,13+,14-/m0/s1
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 3.61E+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 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50396924
PNG
(CHEMBL2170788)
Show SMILES CC(C)[C@H](Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O)C1CC1 |r|
Show InChI InChI=1S/C18H24ClN5O2/c1-7(2)11(8-3-4-8)21-16-12-17(23-18(19)22-16)24(6-20-12)13-9-5-10(9)14(25)15(13)26/h6-11,13-15,25-26H,3-5H2,1-2H3,(H,21,22,23)/t9-,10+,11-,13+,14+,15-/m0/s1
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 3.65E+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 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50379107
PNG
(CHEMBL2012686)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C18H22ClN5O2/c19-18-22-16(21-11(7-1-2-7)8-3-4-8)12-17(23-18)24(6-20-12)13-9-5-10(9)14(25)15(13)26/h6-11,13-15,25-26H,1-5H2,(H,21,22,23)/t9-,10+,13+,14+,15-/m0/s1
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 3.95E+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 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50396918
PNG
(CHEMBL2170798)
Show SMILES COC(=O)c1cnn(c1)-c1nc(NC(C2CC2)C2CC2)c2ncn([C@@H]3[C@H]4C[C@H]4[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C23H27N7O4/c1-34-22(33)12-7-25-30(8-12)23-27-20(26-15(10-2-3-10)11-4-5-11)16-21(28-23)29(9-24-16)17-13-6-14(13)18(31)19(17)32/h7-11,13-15,17-19,31-32H,2-6H2,1H3,(H,26,27,28)/t13-,14+,17+,18+,19-/m0/s1
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 4.11E+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]CGS21680 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50379106
PNG
(CHEMBL2012684)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCC3CC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C15H18ClN5O2/c16-15-19-13(17-4-6-1-2-6)9-14(20-15)21(5-18-9)10-7-3-8(7)11(22)12(10)23/h5-8,10-12,22-23H,1-4H2,(H,17,19,20)/t7-,8+,10+,11+,12-/m0/s1
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 4.41E+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 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50396921
PNG
(CHEMBL2170791)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@H](CC3CC3)C3CC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H24ClN5O2/c20-19-23-17(22-12(9-3-4-9)5-8-1-2-8)13-18(24-19)25(7-21-13)14-10-6-11(10)15(26)16(14)27/h7-12,14-16,26-27H,1-6H2,(H,22,23,24)/t10-,11+,12+,14+,15+,16-/m0/s1
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 4.84E+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 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50396926
PNG
(CHEMBL2170786)
Show SMILES CC[C@H](Nc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O)C1CC1 |r|
Show InChI InChI=1S/C17H22ClN5O2/c1-2-10(7-3-4-7)20-15-11-16(22-17(18)21-15)23(6-19-11)12-8-5-9(8)13(24)14(12)25/h6-10,12-14,24-25H,2-5H2,1H3,(H,20,21,22)/t8-,9+,10-,12+,13+,14-/m0/s1
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 4.91E+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 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50396923
PNG
(CHEMBL2170789)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@H](C3CC3)C3CCC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H24ClN5O2/c20-19-23-17(22-12(9-4-5-9)8-2-1-3-8)13-18(24-19)25(7-21-13)14-10-6-11(10)15(26)16(14)27/h7-12,14-16,26-27H,1-6H2,(H,22,23,24)/t10-,11+,12-,14+,15+,16-/m0/s1
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 5.47E+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 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50396922
PNG
(CHEMBL2170790)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@@H](C3CC3)C3CCC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C19H24ClN5O2/c20-19-23-17(22-12(9-4-5-9)8-2-1-3-8)13-18(24-19)25(7-21-13)14-10-6-11(10)15(26)16(14)27/h7-12,14-16,26-27H,1-6H2,(H,22,23,24)/t10-,11+,12+,14+,15+,16-/m0/s1
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 6.45E+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 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer

J Med Chem 55: 8075-90 (2012)


Article DOI: 10.1021/jm300965a
BindingDB Entry DOI: 10.7270/Q22V2H8D
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%