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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Adenosine Receptors A2a (A2a)' and Ligand = 'BDBM50453224'   
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 Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50453224
PNG
(2-(l-hexyn-l-yl)-adenosine-5'-N-methyluronamide (1...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Show InChI InChI=1S/C18H24N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13+,14-,18+/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum.


J Med Chem 39: 4211-7 (1996)


Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50453224
PNG
(2-(l-hexyn-l-yl)-adenosine-5'-N-methyluronamide (1...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Show InChI InChI=1S/C18H24N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13+,14-,18+/m0/s1
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2.20n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand


J Med Chem 38: 1174-88 (1995)


Article DOI: 10.1021/jm00007a014
BindingDB Entry DOI: 10.7270/Q2HQ40KN
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50453224
PNG
(2-(l-hexyn-l-yl)-adenosine-5'-N-methyluronamide (1...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Show InChI InChI=1S/C18H24N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13+,14-,18+/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.


J Med Chem 38: 1462-72 (1995)


Article DOI: 10.1021/jm00009a007
BindingDB Entry DOI: 10.7270/Q2R78FWX
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50453224
PNG
(2-(l-hexyn-l-yl)-adenosine-5'-N-methyluronamide (1...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Show InChI InChI=1S/C18H24N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13+,14-,18+/m0/s1
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n/an/an/an/a 596n/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Functional activity against adenosine A2a receptor from rat aorta.


J Med Chem 38: 1462-72 (1995)


Article DOI: 10.1021/jm00009a007
BindingDB Entry DOI: 10.7270/Q2R78FWX
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50453224
PNG
(2-(l-hexyn-l-yl)-adenosine-5'-N-methyluronamide (1...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
Show InChI InChI=1S/C18H24N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13+,14-,18+/m0/s1
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n/an/an/an/a 596n/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Vasorelaxation as Adenosine A2A receptor activity in rat aorta


J Med Chem 39: 4211-7 (1996)


Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q
More data for this
Ligand-Target Pair