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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A1' and Ligand = 'BDBM42467'   
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))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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3.20n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor


J Med Chem 33: 3127-30 (1991)


Article DOI: 10.1021/jm00174a004
BindingDB Entry DOI: 10.7270/Q2ZC83GN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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3.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 receptor on rat cerebral cortical membranes.


J Med Chem 28: 1341-6 (1985)


Article DOI: 10.1021/jm00147a039
BindingDB Entry DOI: 10.7270/Q2BP03CS
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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3.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Affinity for adenosine A1 receptor at rat cortical receptors using 1 nM [3H]PIA


J Med Chem 35: 4143-9 (1992)


Article DOI: 10.1021/jm00100a020
BindingDB Entry DOI: 10.7270/Q2XG9RSN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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4.60n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A1 receptor using [3H]- CHA or [3H]- PIA


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))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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4.60n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6-cyclohexyladenosine displacement.


J Med Chem 30: 1709-11 (1987)


Article DOI: 10.1021/jm00393a003
BindingDB Entry DOI: 10.7270/Q2SJ1M5B
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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16n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of [3H]- (R)-P1A binding to adenosine A1 receptor


J Med Chem 34: 3388-90 (1992)


Article DOI: 10.1021/jm00116a007
BindingDB Entry DOI: 10.7270/Q22V2GQT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



Center for Bio-Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Adenosine A1 receptor


J Med Chem 35: 629-35 (1992)

Checked by Author
Article DOI: 10.1021/jm00082a003
BindingDB Entry DOI: 10.7270/Q23R0V5Q
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM42467
PNG
((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
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n/an/a 6.5n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity towards the Adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.


J Med Chem 33: 2240-54 (1990)


Article DOI: 10.1021/jm00170a031
BindingDB Entry DOI: 10.7270/Q2PR7WKF
More data for this
Ligand-Target Pair