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PubMed code 9703464

Compile data set for download or QSAR
Found 40 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Adenosine receptor A3


(Homo sapiens (Human))		BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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 0.330n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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PubMed
 1.10n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50106543
PNG
(5-[6-(4-Amino-3-iodo-benzylamino)-purin-9-yl]-3,4-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(N)c(I)c3)ncnc12
Show InChI InChI=1S/C18H20IN7O4/c1-21-17(29)14-12(27)13(28)18(30-14)26-7-25-11-15(23-6-24-16(11)26)22-5-8-2-3-10(20)9(19)4-8/h2-4,6-7,12-14,18,27-28H,5,20H2,1H3,(H,21,29)(H,22,23,24)/t12-,13+,14-,18+/m0/s1
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 1.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50059414
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCc2ccc(cc2)[N+]([O-])=O)c1C#Cc1ccccc1
Show InChI InChI=1S/C31H26N2O6/c1-3-38-30(34)27-21(2)32-29(24-12-8-5-9-13-24)28(26(27)19-16-22-10-6-4-7-11-22)31(35)39-20-23-14-17-25(18-15-23)33(36)37/h4-15,17-18,26,35H,3,20H2,1-2H3/b31-28-
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 2.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50106543
PNG
(5-[6-(4-Amino-3-iodo-benzylamino)-purin-9-yl]-3,4-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(N)c(I)c3)ncnc12
Show InChI InChI=1S/C18H20IN7O4/c1-21-17(29)14-12(27)13(28)18(30-14)26-7-25-11-15(23-6-24-16(11)26)22-5-8-2-3-10(20)9(19)4-8/h2-4,6-7,12-14,18,27-28H,5,20H2,1H3,(H,21,29)(H,22,23,24)/t12-,13+,14-,18+/m0/s1
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 3.40n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor as displacement of [3H]R-PIA from rat brain membranes at 10e-4 M

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50455119
PNG
(CHEMBL2112485)
Show SMILES CCOC(=O)C1=C(C)NC(C2CCC2)=C(C1C#Cc1ccccc1)C(=O)OCc1ccccc1 |c:5,14|
Show InChI InChI=1S/C29H29NO4/c1-3-33-28(31)25-20(2)30-27(23-15-10-16-23)26(24(25)18-17-21-11-6-4-7-12-21)29(32)34-19-22-13-8-5-9-14-22/h4-9,11-14,23-24,30H,3,10,15-16,19H2,1-2H3
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 23n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50455118
PNG
(CHEMBL2112486)
Show SMILES CCOC(=O)C1=C(C)NC(C2CC2)=C(C1C#Cc1ccccc1)C(=O)OCc1ccccc1 |c:5,13|
Show InChI InChI=1S/C28H27NO4/c1-3-32-27(30)24-19(2)29-26(22-15-16-22)25(23(24)17-14-20-10-6-4-7-11-20)28(31)33-18-21-12-8-5-9-13-21/h4-13,22-23,29H,3,15-16,18H2,1-2H3
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 28n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50455120
PNG
(CHEMBL2112484)
Show SMILES CCOC(=O)C1=C(C)NC(C2CCCC2)=C(C1C#Cc1ccccc1)C(=O)OCc1ccccc1 |c:5,15|
Show InChI InChI=1S/C30H31NO4/c1-3-34-29(32)26-21(2)31-28(24-16-10-11-17-24)27(25(26)19-18-22-12-6-4-7-13-22)30(33)35-20-23-14-8-5-9-15-23/h4-9,12-15,24-25,31H,3,10-11,16-17,20H2,1-2H3
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 51n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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 54n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor as displacement of [3H]R-PIA from rat brain membranes at 10e-4 M

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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 56n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 from rat striatal membranes at 10e-4 M

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50106543
PNG
(5-[6-(4-Amino-3-iodo-benzylamino)-purin-9-yl]-3,4-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(N)c(I)c3)ncnc12
Show InChI InChI=1S/C18H20IN7O4/c1-21-17(29)14-12(27)13(28)18(30-14)26-7-25-11-15(23-6-24-16(11)26)22-5-8-2-3-10(20)9(19)4-8/h2-4,6-7,12-14,18,27-28H,5,20H2,1H3,(H,21,29)(H,22,23,24)/t12-,13+,14-,18+/m0/s1
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 197n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 from rat striatal membranes at 10e-4 M

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50455121
PNG
(CHEMBL2112483)
Show SMILES CCOC(=O)C1=C(C)NC(C2CCCCC2)=C(C1C#Cc1ccccc1)C(=O)OCc1ccccc1 |c:5,16|
Show InChI InChI=1S/C31H33NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-5,7-10,13-16,25-26,32H,3,6,11-12,17-18,21H2,1-2H3
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 229n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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 470n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 from rat striatal membranes at 10e-4 M

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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 820n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor as displacement of [3H]R-PIA from rat brain membranes at 10e-4 M

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Rattus norvegicus)		BDBM50455119
PNG
(CHEMBL2112485)
Show SMILES CCOC(=O)C1=C(C)NC(C2CCC2)=C(C1C#Cc1ccccc1)C(=O)OCc1ccccc1 |c:5,14|
Show InChI InChI=1S/C29H29NO4/c1-3-33-28(31)25-20(2)30-27(23-15-10-16-23)26(24(25)18-17-21-11-6-4-7-12-21)29(32)34-19-22-13-8-5-9-14-22/h4-9,11-14,23-24,30H,3,10,15-16,19H2,1-2H3
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 1.75E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A3 receptor as displacement of [125I]AB-MECA from CHO cell membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Rattus norvegicus)		BDBM50066281
PNG
(2-Cyclobutyl-6-methyl-4-phenylethynyl-pyridine-3,5...)
Show SMILES CCOC(=O)c1c(C)nc(C2CCC2)c(C(=O)OCc2ccccc2)c1C#Cc1ccccc1
Show InChI InChI=1S/C29H27NO4/c1-3-33-28(31)25-20(2)30-27(23-15-10-16-23)26(24(25)18-17-21-11-6-4-7-12-21)29(32)34-19-22-13-8-5-9-14-22/h4-9,11-14,23H,3,10,15-16,19H2,1-2H3
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 1.90E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A3 receptor as displacement of [125I]AB-MECA from CHO cell membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50066287
PNG
(2,4-Dimethyl-6-phenyl-1,4-dihydro-pyridine-3,5-dic...)
Show SMILES CCCOC(=O)C1C(C)C(C(=O)OCC)=C(N=C1C)c1ccccc1 |c:14,16|
Show InChI InChI=1S/C20H25NO4/c1-5-12-25-19(22)16-13(3)17(20(23)24-6-2)18(21-14(16)4)15-10-8-7-9-11-15/h7-11,13,16H,5-6,12H2,1-4H3
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 2.11E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50054665
PNG
(4-Ethyl-2-methyl-6-phenyl-1,4-dihydro-pyridine-3,5...)
Show SMILES CCOC(=O)C1C(CC)C(C(=O)OCC)=C(N=C1C)c1ccccc1 |c:14,16|
Show InChI InChI=1S/C20H25NO4/c1-5-15-16(19(22)24-6-2)13(4)21-18(14-11-9-8-10-12-14)17(15)20(23)25-7-3/h8-12,15-16H,5-7H2,1-4H3
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 2.27E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50054673
PNG
(2-Methyl-6-phenyl-4-((E)-styryl)-pyridine-3,5-dica...)
Show SMILES CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCC)c1\C=C\c1ccccc1
Show InChI InChI=1S/C26H25NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17H,4-5H2,1-3H3/b17-16+
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 2.40E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 from rat striatal membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50066281
PNG
(2-Cyclobutyl-6-methyl-4-phenylethynyl-pyridine-3,5...)
Show SMILES CCOC(=O)c1c(C)nc(C2CCC2)c(C(=O)OCc2ccccc2)c1C#Cc1ccccc1
Show InChI InChI=1S/C29H27NO4/c1-3-33-28(31)25-20(2)30-27(23-15-10-16-23)26(24(25)18-17-21-11-6-4-7-12-21)29(32)34-19-22-13-8-5-9-14-22/h4-9,11-14,23H,3,10,15-16,19H2,1-2H3
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 2.41E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity at human Adenosine A3 receptor as displacement of [125I]AB-MECA from HEK293 cell membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50054673
PNG
(2-Methyl-6-phenyl-4-((E)-styryl)-pyridine-3,5-dica...)
Show SMILES CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCC)c1\C=C\c1ccccc1
Show InChI InChI=1S/C26H25NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17H,4-5H2,1-3H3/b17-16+
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 2.49E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor as displacement of [3H]R-PIA from rat brain membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50054673
PNG
(2-Methyl-6-phenyl-4-((E)-styryl)-pyridine-3,5-dica...)
Show SMILES CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCC)c1\C=C\c1ccccc1
Show InChI InChI=1S/C26H25NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17H,4-5H2,1-3H3/b17-16+
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 2.80E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50066286
PNG
(2-Ethyl-4-methyl-6-phenyl-1,4-dihydro-pyridine-3,5...)
Show SMILES CCOC(=O)C1C(C)C(C(=O)OCC)=C(N=C1CC)c1ccccc1 |c:13,15|
Show InChI InChI=1S/C20H25NO4/c1-5-15-16(19(22)24-6-2)13(4)17(20(23)25-7-3)18(21-15)14-11-9-8-10-12-14/h8-13,16H,5-7H2,1-4H3
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 2.83E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50066283
PNG
(2-Cyclopentyl-6-methyl-4-phenylethynyl-pyridine-3,...)
Show SMILES CCOC(=O)c1c(C)nc(C2CCCC2)c(C(=O)OCc2ccccc2)c1C#Cc1ccccc1
Show InChI InChI=1S/C30H29NO4/c1-3-34-29(32)26-21(2)31-28(24-16-10-11-17-24)27(25(26)19-18-22-12-6-4-7-13-22)30(33)35-20-23-14-8-5-9-15-23/h4-9,12-15,24H,3,10-11,16-17,20H2,1-2H3
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 3.85E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity at human Adenosine A3 receptor as displacement of [125I]AB-MECA from HEK293 cell membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50455120
PNG
(CHEMBL2112484)
Show SMILES CCOC(=O)C1=C(C)NC(C2CCCC2)=C(C1C#Cc1ccccc1)C(=O)OCc1ccccc1 |c:5,15|
Show InChI InChI=1S/C30H31NO4/c1-3-34-29(32)26-21(2)31-28(24-16-10-11-17-24)27(25(26)19-18-22-12-6-4-7-13-22)30(33)35-20-23-14-8-5-9-15-23/h4-9,12-15,24-25,31H,3,10-11,16-17,20H2,1-2H3
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 7.16E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 from rat striatal membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50052380
PNG
(2,4-Dimethyl-6-phenyl-1,4-dihydro-pyridine-3,5-dic...)
Show SMILES CCOC(=O)C1C(C)C(C(=O)OCC)=C(N=C1C)c1ccccc1 |c:13,15|
Show InChI InChI=1S/C19H23NO4/c1-5-23-18(21)15-12(3)16(19(22)24-6-2)17(20-13(15)4)14-10-8-7-9-11-14/h7-12,15H,5-6H2,1-4H3
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 7.24E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50054677
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-pyridine-3,5-dic...)
Show SMILES CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCc2ccccc2)c1C#Cc1ccccc1
Show InChI InChI=1S/C31H25NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18H,3,21H2,1-2H3
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 1.16E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor as displacement of [3H]R-PIA from rat brain membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50455120
PNG
(CHEMBL2112484)
Show SMILES CCOC(=O)C1=C(C)NC(C2CCCC2)=C(C1C#Cc1ccccc1)C(=O)OCc1ccccc1 |c:5,15|
Show InChI InChI=1S/C30H31NO4/c1-3-34-29(32)26-21(2)31-28(24-16-10-11-17-24)27(25(26)19-18-22-12-6-4-7-13-22)30(33)35-20-23-14-8-5-9-15-23/h4-9,12-15,24-25,31H,3,10-11,16-17,20H2,1-2H3
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 1.71E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor as displacement of [3H]R-PIA from rat brain membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50066287
PNG
(2,4-Dimethyl-6-phenyl-1,4-dihydro-pyridine-3,5-dic...)
Show SMILES CCCOC(=O)C1C(C)C(C(=O)OCC)=C(N=C1C)c1ccccc1 |c:14,16|
Show InChI InChI=1S/C20H25NO4/c1-5-12-25-19(22)16-13(3)17(20(23)24-6-2)18(21-14(16)4)15-10-8-7-9-11-15/h7-11,13,16H,5-6,12H2,1-4H3
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 1.74E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor as displacement of [3H]R-PIA from rat brain membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50054665
PNG
(4-Ethyl-2-methyl-6-phenyl-1,4-dihydro-pyridine-3,5...)
Show SMILES CCOC(=O)C1C(CC)C(C(=O)OCC)=C(N=C1C)c1ccccc1 |c:14,16|
Show InChI InChI=1S/C20H25NO4/c1-5-15-16(19(22)24-6-2)13(4)21-18(14-11-9-8-10-12-14)17(15)20(23)25-7-3/h8-12,15-16H,5-7H2,1-4H3
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 2.18E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 from rat striatal membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50054665
PNG
(4-Ethyl-2-methyl-6-phenyl-1,4-dihydro-pyridine-3,5...)
Show SMILES CCOC(=O)C1C(CC)C(C(=O)OCC)=C(N=C1C)c1ccccc1 |c:14,16|
Show InChI InChI=1S/C20H25NO4/c1-5-15-16(19(22)24-6-2)13(4)21-18(14-11-9-8-10-12-14)17(15)20(23)25-7-3/h8-12,15-16H,5-7H2,1-4H3
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 2.19E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor as displacement of [3H]R-PIA from rat brain membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50066283
PNG
(2-Cyclopentyl-6-methyl-4-phenylethynyl-pyridine-3,...)
Show SMILES CCOC(=O)c1c(C)nc(C2CCCC2)c(C(=O)OCc2ccccc2)c1C#Cc1ccccc1
Show InChI InChI=1S/C30H29NO4/c1-3-34-29(32)26-21(2)31-28(24-16-10-11-17-24)27(25(26)19-18-22-12-6-4-7-13-22)30(33)35-20-23-14-8-5-9-15-23/h4-9,12-15,24H,3,10-11,16-17,20H2,1-2H3
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 2.29E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 from rat striatal membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50052380
PNG
(2,4-Dimethyl-6-phenyl-1,4-dihydro-pyridine-3,5-dic...)
Show SMILES CCOC(=O)C1C(C)C(C(=O)OCC)=C(N=C1C)c1ccccc1 |c:13,15|
Show InChI InChI=1S/C19H23NO4/c1-5-23-18(21)15-12(3)16(19(22)24-6-2)17(20-13(15)4)14-10-8-7-9-11-14/h7-12,15H,5-6H2,1-4H3
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 2.59E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor as displacement of [3H]R-PIA from rat brain membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50066281
PNG
(2-Cyclobutyl-6-methyl-4-phenylethynyl-pyridine-3,5...)
Show SMILES CCOC(=O)c1c(C)nc(C2CCC2)c(C(=O)OCc2ccccc2)c1C#Cc1ccccc1
Show InChI InChI=1S/C29H27NO4/c1-3-33-28(31)25-20(2)30-27(23-15-10-16-23)26(24(25)18-17-21-11-6-4-7-12-21)29(32)34-19-22-13-8-5-9-14-22/h4-9,11-14,23H,3,10,15-16,19H2,1-2H3
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 2.76E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 from rat striatal membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50066287
PNG
(2,4-Dimethyl-6-phenyl-1,4-dihydro-pyridine-3,5-dic...)
Show SMILES CCCOC(=O)C1C(C)C(C(=O)OCC)=C(N=C1C)c1ccccc1 |c:14,16|
Show InChI InChI=1S/C20H25NO4/c1-5-12-25-19(22)16-13(3)17(20(23)24-6-2)18(21-14(16)4)15-10-8-7-9-11-15/h7-11,13,16H,5-6,12H2,1-4H3
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 2.89E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 from rat striatal membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50052380
PNG
(2,4-Dimethyl-6-phenyl-1,4-dihydro-pyridine-3,5-dic...)
Show SMILES CCOC(=O)C1C(C)C(C(=O)OCC)=C(N=C1C)c1ccccc1 |c:13,15|
Show InChI InChI=1S/C19H23NO4/c1-5-23-18(21)15-12(3)16(19(22)24-6-2)17(20-13(15)4)14-10-8-7-9-11-14/h7-12,15H,5-6H2,1-4H3
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 3.59E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 from rat striatal membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50054677
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-pyridine-3,5-dic...)
Show SMILES CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCc2ccccc2)c1C#Cc1ccccc1
Show InChI InChI=1S/C31H25NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18H,3,21H2,1-2H3
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 4.30E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 from rat striatal membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50066283
PNG
(2-Cyclopentyl-6-methyl-4-phenylethynyl-pyridine-3,...)
Show SMILES CCOC(=O)c1c(C)nc(C2CCCC2)c(C(=O)OCc2ccccc2)c1C#Cc1ccccc1
Show InChI InChI=1S/C30H29NO4/c1-3-34-29(32)26-21(2)31-28(24-16-10-11-17-24)27(25(26)19-18-22-12-6-4-7-13-22)30(33)35-20-23-14-8-5-9-15-23/h4-9,12-15,24H,3,10-11,16-17,20H2,1-2H3
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 5.62E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor as displacement of [3H]R-PIA from rat brain membranes

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50059414
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCc2ccc(cc2)[N+]([O-])=O)c1C#Cc1ccccc1
Show InChI InChI=1S/C31H26N2O6/c1-3-38-30(34)27-21(2)32-29(24-12-8-5-9-13-24)28(26(27)19-16-22-10-6-4-7-11-22)31(35)39-20-23-14-17-25(18-15-23)33(36)37/h4-15,17-18,26,35H,3,20H2,1-2H3/b31-28-
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>1.00E+5n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 from rat striatal membranes at 10e-4 M

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50059414
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCc2ccc(cc2)[N+]([O-])=O)c1C#Cc1ccccc1
Show InChI InChI=1S/C31H26N2O6/c1-3-38-30(34)27-21(2)32-29(24-12-8-5-9-13-24)28(26(27)19-16-22-10-6-4-7-11-22)31(35)39-20-23-14-17-25(18-15-23)33(36)37/h4-15,17-18,26,35H,3,20H2,1-2H3/b31-28-
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>1.00E+5n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor as displacement of [3H]R-PIA from rat brain membranes at 10e-4 M

J Med Chem 41: 3186-201 (1998)


Article DOI: 10.1021/jm980093j
BindingDB Entry DOI: 10.7270/Q23F4QBQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%