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Compile Data Set for Download or QSAR

Found 56 hits Enz. Inhib. hit(s) with all data for entry = 50037047   
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))
BDBM50348174
PNG
(CHEMBL1625681)
Show SMILES CC[C@@H]1Cn2c(N1)c1nc(nc1n(C)c2=O)-c1ccccc1
Show InChI InChI=1S/C16H17N5O/c1-3-11-9-21-15(17-11)12-14(20(2)16(21)22)19-13(18-12)10-7-5-4-6-8-10/h4-8,11,17H,3,9H2,1-2H3/t11-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against human recombinant Adenosine A3 receptor stably expressed in HEK293 cells by displacing [125I]AB-MECA radioligand


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50370133
PNG
(CHEMBL1788234)
Show SMILES CC[C@H]1Cn2c(N1)c1nc(nc1n(C)c2=O)-c1ccccc1
Show InChI InChI=1S/C16H17N5O/c1-3-11-9-21-15(17-11)12-14(20(2)16(21)22)19-13(18-12)10-7-5-4-6-8-10/h4-8,11,17H,3,9H2,1-2H3/t11-/m0/s1
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9.80n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against human recombinant Adenosine A3 receptor stably expressed in HEK293 cells by displacing [125I]AB-MECA radioligand


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116458
PNG
(1-Methyl-2-phenyl-1,4,6,7-tetrahydro-1,3,4,5a,8-pe...)
Show SMILES Cn1c(nc2NC(=O)N3CCN=C3c12)-c1ccccc1
Show InChI InChI=1S/C14H13N5O/c1-18-10-11(16-12(18)9-5-3-2-4-6-9)17-14(20)19-8-7-15-13(10)19/h2-6H,7-8H2,1H3,(H,17,20)
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47n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against human recombinant Adenosine A3 receptor stably expressed in HEK293 cells by displacing [125I]AB-MECA radioligand


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM82015
PNG
(1,3-Dimethyl-8-phenyl-3,9-dihydro-purine-2,6-dione...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccccc1
Show InChI InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)
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89n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50041576
PNG
(1,3,7-Trimethyl-8-((E)-styryl)-3,7-dihydro-purine-...)
Show SMILES Cn1c(\C=C\c2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H16N4O2/c1-18-12(10-9-11-7-5-4-6-8-11)17-14-13(18)15(21)20(3)16(22)19(14)2/h4-10H,1-3H3/b10-9+
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94n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50370133
PNG
(CHEMBL1788234)
Show SMILES CC[C@H]1Cn2c(N1)c1nc(nc1n(C)c2=O)-c1ccccc1
Show InChI InChI=1S/C16H17N5O/c1-3-11-9-21-15(17-11)12-14(20(2)16(21)22)19-13(18-12)10-7-5-4-6-8-10/h4-8,11,17H,3,9H2,1-2H3/t11-/m0/s1
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115n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50116469
PNG
(7-Ethyl-4-methyl-2-phenyl-1,4,6,7-tetrahydro-1,3,4...)
Show SMILES CCC1Cn2c(N1)c1nc(nc1n(C)c2=O)-c1ccccc1
Show InChI InChI=1S/C16H17N5O/c1-3-11-9-21-15(17-11)12-14(20(2)16(21)22)19-13(18-12)10-7-5-4-6-8-10/h4-8,11,17H,3,9H2,1-2H3
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265n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50041598
PNG
(1,3-Dimethyl-8-((E)-styryl)-3,7-dihydro-purine-2,6...)
Show SMILES Cn1c2nc(C=Cc3ccccc3)[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C15H14N4O2/c1-18-13-12(14(20)19(2)15(18)21)16-11(17-13)9-8-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,16,17)
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290n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50348174
PNG
(CHEMBL1625681)
Show SMILES CC[C@@H]1Cn2c(N1)c1nc(nc1n(C)c2=O)-c1ccccc1
Show InChI InChI=1S/C16H17N5O/c1-3-11-9-21-15(17-11)12-14(20(2)16(21)22)19-13(18-12)10-7-5-4-6-8-10/h4-8,11,17H,3,9H2,1-2H3/t11-/m1/s1
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440n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50116458
PNG
(1-Methyl-2-phenyl-1,4,6,7-tetrahydro-1,3,4,5a,8-pe...)
Show SMILES Cn1c(nc2NC(=O)N3CCN=C3c12)-c1ccccc1
Show InChI InChI=1S/C14H13N5O/c1-18-10-11(16-12(18)9-5-3-2-4-6-9)17-14(20)19-8-7-15-13(10)19/h2-6H,7-8H2,1H3,(H,17,20)
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500n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition against Adenosine A1 receptor of rat fat cell membranes (functional antagonist activity)


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50370129
PNG
(CHEMBL1788230)
Show SMILES CC[C@@H]1Cn2c(N1)c1nc(C=Cc3ccccc3)nc1n(C)c2=O
Show InChI InChI=1S/C18H19N5O/c1-3-13-11-23-17(19-13)15-16(22(2)18(23)24)21-14(20-15)10-9-12-7-5-4-6-8-12/h4-10,13,19H,3,11H2,1-2H3/t13-/m1/s1
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640n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against human recombinant Adenosine A3 receptor stably expressed in HEK293 cells by displacing [125I]AB-MECA radioligand


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50041598
PNG
(1,3-Dimethyl-8-((E)-styryl)-3,7-dihydro-purine-2,6...)
Show SMILES Cn1c2nc(C=Cc3ccccc3)[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C15H14N4O2/c1-18-13-12(14(20)19(2)15(18)21)16-11(17-13)9-8-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,16,17)
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650n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50370134
PNG
(CHEMBL1744045)
Show SMILES CC[C@H]1Cn2c(N1)c1nc(C=Cc3ccccc3)nc1n(C)c2=O
Show InChI InChI=1S/C18H19N5O/c1-3-13-11-23-17(19-13)15-16(22(2)18(23)24)21-14(20-15)10-9-12-7-5-4-6-8-12/h4-10,13,19H,3,11H2,1-2H3/t13-/m0/s1
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670n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50370134
PNG
(CHEMBL1744045)
Show SMILES CC[C@H]1Cn2c(N1)c1nc(C=Cc3ccccc3)nc1n(C)c2=O
Show InChI InChI=1S/C18H19N5O/c1-3-13-11-23-17(19-13)15-16(22(2)18(23)24)21-14(20-15)10-9-12-7-5-4-6-8-12/h4-10,13,19H,3,11H2,1-2H3/t13-/m0/s1
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730n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM82015
PNG
(1,3-Dimethyl-8-phenyl-3,9-dihydro-purine-2,6-dione...)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccccc1
Show InChI InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)
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830n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50370129
PNG
(CHEMBL1788230)
Show SMILES CC[C@@H]1Cn2c(N1)c1nc(C=Cc3ccccc3)nc1n(C)c2=O
Show InChI InChI=1S/C18H19N5O/c1-3-13-11-23-17(19-13)15-16(22(2)18(23)24)21-14(20-15)10-9-12-7-5-4-6-8-12/h4-10,13,19H,3,11H2,1-2H3/t13-/m1/s1
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890n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50370129
PNG
(CHEMBL1788230)
Show SMILES CC[C@@H]1Cn2c(N1)c1nc(C=Cc3ccccc3)nc1n(C)c2=O
Show InChI InChI=1S/C18H19N5O/c1-3-13-11-23-17(19-13)15-16(22(2)18(23)24)21-14(20-15)10-9-12-7-5-4-6-8-12/h4-10,13,19H,3,11H2,1-2H3/t13-/m1/s1
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950n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50116458
PNG
(1-Methyl-2-phenyl-1,4,6,7-tetrahydro-1,3,4,5a,8-pe...)
Show SMILES Cn1c(nc2NC(=O)N3CCN=C3c12)-c1ccccc1
Show InChI InChI=1S/C14H13N5O/c1-18-10-11(16-12(18)9-5-3-2-4-6-9)17-14(20)19-8-7-15-13(10)19/h2-6H,7-8H2,1H3,(H,17,20)
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1.83E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50348174
PNG
(CHEMBL1625681)
Show SMILES CC[C@@H]1Cn2c(N1)c1nc(nc1n(C)c2=O)-c1ccccc1
Show InChI InChI=1S/C16H17N5O/c1-3-11-9-21-15(17-11)12-14(20(2)16(21)22)19-13(18-12)10-7-5-4-6-8-10/h4-8,11,17H,3,9H2,1-2H3/t11-/m1/s1
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2.10E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50116469
PNG
(7-Ethyl-4-methyl-2-phenyl-1,4,6,7-tetrahydro-1,3,4...)
Show SMILES CCC1Cn2c(N1)c1nc(nc1n(C)c2=O)-c1ccccc1
Show InChI InChI=1S/C16H17N5O/c1-3-11-9-21-15(17-11)12-14(20(2)16(21)22)19-13(18-12)10-7-5-4-6-8-10/h4-8,11,17H,3,9H2,1-2H3
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3.10E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50370133
PNG
(CHEMBL1788234)
Show SMILES CC[C@H]1Cn2c(N1)c1nc(nc1n(C)c2=O)-c1ccccc1
Show InChI InChI=1S/C16H17N5O/c1-3-11-9-21-15(17-11)12-14(20(2)16(21)22)19-13(18-12)10-7-5-4-6-8-10/h4-8,11,17H,3,9H2,1-2H3/t11-/m0/s1
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3.33E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116467
PNG
(1,4-Dimethyl-2-phenyl-1,4,6,7-tetrahydro-1,3,4,5a,...)
Show SMILES CN1c2nc(-c3ccccc3)n(C)c2C2=NCCN2C1=O
Show InChI InChI=1S/C15H15N5O/c1-18-11-13-16-8-9-20(13)15(21)19(2)14(11)17-12(18)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
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3.33E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against human recombinant Adenosine A3 receptor stably expressed in HEK293 cells by displacing [125I]AB-MECA radioligand


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50041576
PNG
(1,3,7-Trimethyl-8-((E)-styryl)-3,7-dihydro-purine-...)
Show SMILES Cn1c(\C=C\c2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C16H16N4O2/c1-18-12(10-9-11-7-5-4-6-8-11)17-14-13(18)15(21)20(3)16(22)19(14)2/h4-10H,1-3H3/b10-9+
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3.90E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50116456
PNG
(7-Ethyl-1,4-dimethyl-2-phenyl-1,4,6,7-tetrahydro-1...)
Show SMILES CCC1CN2C(=N1)c1c(nc(-c3ccccc3)n1C)N(C)C2=O
Show InChI InChI=1S/C17H19N5O/c1-4-12-10-22-16(18-12)13-15(21(3)17(22)23)19-14(20(13)2)11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3
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6.10E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine A2b receptor


(Mus musculus)
BDBM50116458
PNG
(1-Methyl-2-phenyl-1,4,6,7-tetrahydro-1,3,4,5a,8-pe...)
Show SMILES Cn1c(nc2NC(=O)N3CCN=C3c12)-c1ccccc1
Show InChI InChI=1S/C14H13N5O/c1-18-10-11(16-12(18)9-5-3-2-4-6-9)17-14(20)19-8-7-15-13(10)19/h2-6H,7-8H2,1H3,(H,17,20)
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7.00E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition against A2B-Adenosine Receptor in mouse NIH 3T3 fibroblast cell membranes (functional antagonist activity)


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50116467
PNG
(1,4-Dimethyl-2-phenyl-1,4,6,7-tetrahydro-1,3,4,5a,...)
Show SMILES CN1c2nc(-c3ccccc3)n(C)c2C2=NCCN2C1=O
Show InChI InChI=1S/C15H15N5O/c1-18-11-13-16-8-9-20(13)15(21)19(2)14(11)17-12(18)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
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9.70E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50116468
PNG
(2-Chloro-1,4-dimethyl-4,6,7,8-tetrahydro-1H-1,3,4,...)
Show SMILES CN1c2nc(Cl)n(C)c2C2=NCCCN2C1=O
Show InChI InChI=1S/C10H12ClN5O/c1-14-6-7-12-4-3-5-16(7)10(17)15(2)8(6)13-9(14)11/h3-5H2,1-2H3
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1.05E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50370130
PNG
(CHEMBL1788229)
Show SMILES CC[C@H]1CN2C(=N1)c1c(ncn1C)N(C)C2=O
Show InChI InChI=1S/C11H15N5O/c1-4-7-5-16-10(13-7)8-9(12-6-14(8)2)15(3)11(16)17/h6-7H,4-5H2,1-3H3/t7-/m0/s1
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1.09E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50116458
PNG
(1-Methyl-2-phenyl-1,4,6,7-tetrahydro-1,3,4,5a,8-pe...)
Show SMILES Cn1c(nc2NC(=O)N3CCN=C3c12)-c1ccccc1
Show InChI InChI=1S/C14H13N5O/c1-18-10-11(16-12(18)9-5-3-2-4-6-9)17-14(20)19-8-7-15-13(10)19/h2-6H,7-8H2,1H3,(H,17,20)
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1.19E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50116468
PNG
(2-Chloro-1,4-dimethyl-4,6,7,8-tetrahydro-1H-1,3,4,...)
Show SMILES CN1c2nc(Cl)n(C)c2C2=NCCCN2C1=O
Show InChI InChI=1S/C10H12ClN5O/c1-14-6-7-12-4-3-5-16(7)10(17)15(2)8(6)13-9(14)11/h3-5H2,1-2H3
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1.19E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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1.33E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against human recombinant Adenosine A3 receptor stably expressed in HEK293 cells by displacing [125I]AB-MECA radioligand


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50018171
PNG
(1,3,7-Trimethyl-8-phenyl-3,7-dihydro-purine-2,6-di...)
Show SMILES Cn1c(nc2n(C)c(=O)n(C)c(=O)c12)-c1ccccc1
Show InChI InChI=1S/C14H14N4O2/c1-16-10-12(17(2)14(20)18(3)13(10)19)15-11(16)9-7-5-4-6-8-9/h4-8H,1-3H3
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1.50E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50116466
PNG
(4-Benzyl-1-methyl-1,4,6,7-tetrahydro-1,3,4,5a,8-pe...)
Show SMILES Cn1cnc2N(Cc3ccccc3)C(=O)N3CCN=C3c12
Show InChI InChI=1S/C15H15N5O/c1-18-10-17-14-12(18)13-16-7-8-19(13)15(21)20(14)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
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1.61E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50116462
PNG
(7-Ethyl-1,4-dimethyl-1,4,6,7-tetrahydro-1,3,4,5a,8...)
Show SMILES CCC1CN2C(=N1)c1c(ncn1C)N(C)C2=O
Show InChI InChI=1S/C11H15N5O/c1-4-7-5-16-10(13-7)8-9(12-6-14(8)2)15(3)11(16)17/h6-7H,4-5H2,1-3H3
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1.62E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50116458
PNG
(1-Methyl-2-phenyl-1,4,6,7-tetrahydro-1,3,4,5a,8-pe...)
Show SMILES Cn1c(nc2NC(=O)N3CCN=C3c12)-c1ccccc1
Show InChI InChI=1S/C14H13N5O/c1-18-10-11(16-12(18)9-5-3-2-4-6-9)17-14(20)19-8-7-15-13(10)19/h2-6H,7-8H2,1H3,(H,17,20)
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1.72E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition against A2A-Adenosine Receptor of rat PC12 cell membranes (functional antagonist activity)


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50370132
PNG
(CHEMBL1788235)
Show SMILES CC[C@@H]1CN2C(=N1)c1c(nc(-c3ccccc3)n1C)N(C)C2=O
Show InChI InChI=1S/C17H19N5O/c1-4-12-10-22-16(18-12)13-15(21(3)17(22)23)19-14(20(13)2)11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3/t12-/m1/s1
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1.75E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50116465
PNG
(1,4-Dimethyl-1,4,6,7,8,9-hexahydro-1,3,4,5a,10-pen...)
Show SMILES CN1c2ncn(C)c2C2=NCCCCN2C1=O
Show InChI InChI=1S/C11H15N5O/c1-14-7-13-9-8(14)10-12-5-3-4-6-16(10)11(17)15(9)2/h7H,3-6H2,1-2H3
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1.85E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50116456
PNG
(7-Ethyl-1,4-dimethyl-2-phenyl-1,4,6,7-tetrahydro-1...)
Show SMILES CCC1CN2C(=N1)c1c(nc(-c3ccccc3)n1C)N(C)C2=O
Show InChI InChI=1S/C17H19N5O/c1-4-12-10-22-16(18-12)13-15(21(3)17(22)23)19-14(20(13)2)11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3
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1.92E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50116465
PNG
(1,4-Dimethyl-1,4,6,7,8,9-hexahydro-1,3,4,5a,10-pen...)
Show SMILES CN1c2ncn(C)c2C2=NCCCCN2C1=O
Show InChI InChI=1S/C11H15N5O/c1-14-7-13-9-8(14)10-12-5-3-4-6-16(10)11(17)15(9)2/h7H,3-6H2,1-2H3
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1.98E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50116467
PNG
(1,4-Dimethyl-2-phenyl-1,4,6,7-tetrahydro-1,3,4,5a,...)
Show SMILES CN1c2nc(-c3ccccc3)n(C)c2C2=NCCN2C1=O
Show InChI InChI=1S/C15H15N5O/c1-18-11-13-16-8-9-20(13)15(21)19(2)14(11)17-12(18)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
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2.03E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50116470
PNG
(1,4-Dimethyl-1,4,6,7-tetrahydro-1,3,4,5a,8-pentaaz...)
Show SMILES CN1c2ncn(C)c2C2=NCCN2C1=O
Show InChI InChI=1S/C9H11N5O/c1-12-5-11-7-6(12)8-10-3-4-14(8)9(15)13(7)2/h5H,3-4H2,1-2H3
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2.07E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50370131
PNG
(CHEMBL1788233)
Show SMILES C[C@@H]1CN=C2N1C(=O)N(C)c1ncn(C)c21
Show InChI InChI=1S/C10H13N5O/c1-6-4-11-9-7-8(12-5-13(7)2)14(3)10(16)15(6)9/h5-6H,4H2,1-3H3/t6-/m1/s1
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2.30E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50018171
PNG
(1,3,7-Trimethyl-8-phenyl-3,7-dihydro-purine-2,6-di...)
Show SMILES Cn1c(nc2n(C)c(=O)n(C)c(=O)c12)-c1ccccc1
Show InChI InChI=1S/C14H14N4O2/c1-16-10-12(17(2)14(20)18(3)13(10)19)15-11(16)9-7-5-4-6-8-9/h4-8H,1-3H3
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PubMed
2.50E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50116457
PNG
(1,4-Dimethyl-4,6,7,8-tetrahydro-1H-1,3,4,5a,9-pent...)
Show SMILES CN1c2ncn(C)c2C2=NCCCN2C1=O
Show InChI InChI=1S/C10H13N5O/c1-13-6-12-8-7(13)9-11-4-3-5-15(9)10(16)14(8)2/h6H,3-5H2,1-2H3
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PubMed
2.85E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50370132
PNG
(CHEMBL1788235)
Show SMILES CC[C@@H]1CN2C(=N1)c1c(nc(-c3ccccc3)n1C)N(C)C2=O
Show InChI InChI=1S/C17H19N5O/c1-4-12-10-22-16(18-12)13-15(21(3)17(22)23)19-14(20(13)2)11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3/t12-/m1/s1
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PubMed
3.63E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50116463
PNG
(1-Methyl-1,4,6,7-tetrahydro-1,3,4,5a,8-pentaaza-as...)
Show SMILES Cn1cnc2NC(=O)N3CCN=C3c12
Show InChI InChI=1S/C8H9N5O/c1-12-4-10-6-5(12)7-9-2-3-13(7)8(14)11-6/h4H,2-3H2,1H3,(H,11,14)
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PubMed
4.09E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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PubMed
4.10E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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PubMed
4.30E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50116457
PNG
(1,4-Dimethyl-4,6,7,8-tetrahydro-1H-1,3,4,5a,9-pent...)
Show SMILES CN1c2ncn(C)c2C2=NCCCN2C1=O
Show InChI InChI=1S/C10H13N5O/c1-13-6-12-8-7(13)9-11-4-3-5-15(9)10(16)14(8)2/h6H,3-5H2,1-2H3
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PubMed
4.32E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50370131
PNG
(CHEMBL1788233)
Show SMILES C[C@@H]1CN=C2N1C(=O)N(C)c1ncn(C)c21
Show InChI InChI=1S/C10H13N5O/c1-6-4-11-9-7-8(12-5-13(7)2)14(3)10(16)15(6)9/h5-6H,4H2,1-3H3/t6-/m1/s1
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PubMed
5.04E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane


J Med Chem 45: 3440-50 (2002)


Article DOI: 10.1021/jm011093d
BindingDB Entry DOI: 10.7270/Q2PC333B
More data for this
Ligand-Target Pair
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