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Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with Target = 'Adenosine A2 receptor' and Ligand = 'BDBM21220'   
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 A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
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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9n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL




J Med Chem 33: 1919-24 (1990)


BindingDB Entry DOI: 10.7270/Q2VD701M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine A2 receptor


(Rattus norvegicus (rat))
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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10n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor from rat brain membranes using [3H]cyclohexyladenosine as radioligand.


J Med Chem 35: 2881-90 (1992)


BindingDB Entry DOI: 10.7270/Q22B8ZMC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
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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10n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL




J Med Chem 35: 2881-90 (1992)


BindingDB Entry DOI: 10.7270/Q22B8ZMC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine A2 receptor


(Rattus norvegicus (rat))
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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10n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3 H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from rat adenosine receptor A2A after 60 mins by liquid s...


J Med Chem 59: 11006-11026 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01183
BindingDB Entry DOI: 10.7270/Q2DN4709
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
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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11n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 1383-4 (1985)


BindingDB Entry DOI: 10.7270/Q2GH9JHW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
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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12n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL




J Med Chem 31: 1282-5 (1988)


BindingDB Entry DOI: 10.7270/Q2KK9CCN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
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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12n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL




J Med Chem 35: 241-52 (1992)


BindingDB Entry DOI: 10.7270/Q20C4WD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
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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12n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL




J Med Chem 31: 271-3 (1988)


BindingDB Entry DOI: 10.7270/Q23R0TFW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
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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22n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL




J Med Chem 35: 2363-8 (1992)


BindingDB Entry DOI: 10.7270/Q2M9098M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
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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22n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL




J Med Chem 31: 1179-83 (1988)


BindingDB Entry DOI: 10.7270/Q2QC042G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine A2 receptor


(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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70n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Binding affinity against low affinity component of Adenosine A1 receptor from rat brain membranes using [3H]DPCPX


J Med Chem 35: 2363-8 (1992)


BindingDB Entry DOI: 10.7270/Q2M9098M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
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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n/an/a 15n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL




J Med Chem 34: 2570-9 (1991)


BindingDB Entry DOI: 10.7270/Q2BZ66NN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
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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n/an/a 17n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL




J Med Chem 33: 2240-54 (1990)


BindingDB Entry DOI: 10.7270/Q2PR7WKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
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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n/an/a 25n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 30: 954-6 (1987)


BindingDB Entry DOI: 10.7270/Q2PN967D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine A2 receptor


(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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n/an/an/an/a 260n/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL




J Med Chem 31: 1179-83 (1988)


BindingDB Entry DOI: 10.7270/Q2QC042G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine A2 receptor


(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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n/an/an/an/a 300n/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 1683-9 (1986)


BindingDB Entry DOI: 10.7270/Q2Z89D0F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
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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n/an/an/an/a 130n/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 1683-9 (1986)


BindingDB Entry DOI: 10.7270/Q2Z89D0F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)