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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A1' and Ligand = 'BDBM50119168'   
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


(Rattus norvegicus (rat))
BDBM50119168
PNG
((2R,3R,4S,5R)-2-(6-Amino-2-hex-1-ynyl-purin-9-yl)-...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C16H21N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16-/m1/s1
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98n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]CHA from Adenosine A1 receptor of rat brain


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 receptor A1


(Rattus norvegicus (rat))
BDBM50119168
PNG
((2R,3R,4S,5R)-2-(6-Amino-2-hex-1-ynyl-purin-9-yl)-...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C16H21N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16-/m1/s1
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103n/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)


Article DOI: 10.1021/jm00093a022
BindingDB Entry DOI: 10.7270/Q22B8ZMC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50119168
PNG
((2R,3R,4S,5R)-2-(6-Amino-2-hex-1-ynyl-purin-9-yl)-...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C16H21N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16-/m1/s1
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126n/an/an/an/an/an/an/an/a



Yamasa Shoyu Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes


J Med Chem 35: 2253-60 (1992)


Article DOI: 10.1021/jm00090a017
BindingDB Entry DOI: 10.7270/Q2VT1SQZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50119168
PNG
((2R,3R,4S,5R)-2-(6-Amino-2-hex-1-ynyl-purin-9-yl)-...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C16H21N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16-/m1/s1
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126n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand


J Med Chem 35: 241-52 (1992)


Article DOI: 10.1021/jm00080a007
BindingDB Entry DOI: 10.7270/Q20C4WD2
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50119168
PNG
((2R,3R,4S,5R)-2-(6-Amino-2-hex-1-ynyl-purin-9-yl)-...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C16H21N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16-/m1/s1
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147n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radioligand


J Med Chem 35: 407-22 (1992)


Article DOI: 10.1021/jm00081a001
BindingDB Entry DOI: 10.7270/Q2Z89D1W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50119168
PNG
((2R,3R,4S,5R)-2-(6-Amino-2-hex-1-ynyl-purin-9-yl)-...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C16H21N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16-/m1/s1
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633n/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 receptors from rat brain membranes using [3H]-DPCPX


J Med Chem 35: 2363-8 (1992)


Article DOI: 10.1021/jm00091a003
BindingDB Entry DOI: 10.7270/Q2M9098M
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50119168
PNG
((2R,3R,4S,5R)-2-(6-Amino-2-hex-1-ynyl-purin-9-yl)-...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C16H21N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16-/m1/s1
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n/an/an/an/a>1n/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Adenosine A1 receptor mediated negative chronotropic activity in spontaneously beating rat atria


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