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PubMed code 12398547

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
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


(Homo sapiens (Human))		BDBM50260210
PNG
(4'-O-beta-D-glucosyl-9-O-(6' '-deoxysaccharosyl)ol...)
Show SMILES COc1cc(ccc1O)[C@H]1OC[C@](O)(Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)[C@@H]1COC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C38H54O22/c1-52-21-8-17(4-5-19(21)42)33-18(12-54-13-25-28(45)34(50)38(14-41,59-25)60-36-32(49)30(47)27(44)24(11-40)58-36)37(51,15-55-33)9-16-3-6-20(22(7-16)53-2)56-35-31(48)29(46)26(43)23(10-39)57-35/h3-8,18,23-36,39-51H,9-15H2,1-2H3/t18-,23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34+,35-,36-,37-,38+/m1/s1
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 26n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement [3H]DPCPX from of human adenosine A1 receptor at high affinity state expressed in CHO cells

J Nat Prod 65: 1479-85 (2002)


BindingDB Entry DOI: 10.7270/Q2JM29C6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50260210
PNG
(4'-O-beta-D-glucosyl-9-O-(6' '-deoxysaccharosyl)ol...)
Show SMILES COc1cc(ccc1O)[C@H]1OC[C@](O)(Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)[C@@H]1COC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C38H54O22/c1-52-21-8-17(4-5-19(21)42)33-18(12-54-13-25-28(45)34(50)38(14-41,59-25)60-36-32(49)30(47)27(44)24(11-40)58-36)37(51,15-55-33)9-16-3-6-20(22(7-16)53-2)56-35-31(48)29(46)26(43)23(10-39)57-35/h3-8,18,23-36,39-51H,9-15H2,1-2H3/t18-,23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34+,35-,36-,37-,38+/m1/s1
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 5.28E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane by liquid scintillation counting

J Nat Prod 65: 1479-85 (2002)


BindingDB Entry DOI: 10.7270/Q2JM29C6
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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 2.35E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane by liquid scintillation counting

J Nat Prod 65: 1479-85 (2002)


BindingDB Entry DOI: 10.7270/Q2JM29C6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50260210
PNG
(4'-O-beta-D-glucosyl-9-O-(6' '-deoxysaccharosyl)ol...)
Show SMILES COc1cc(ccc1O)[C@H]1OC[C@](O)(Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)[C@@H]1COC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C38H54O22/c1-52-21-8-17(4-5-19(21)42)33-18(12-54-13-25-28(45)34(50)38(14-41,59-25)60-36-32(49)30(47)27(44)24(11-40)58-36)37(51,15-55-33)9-16-3-6-20(22(7-16)53-2)56-35-31(48)29(46)26(43)23(10-39)57-35/h3-8,18,23-36,39-51H,9-15H2,1-2H3/t18-,23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34+,35-,36-,37-,38+/m1/s1
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 2.36E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement [3H]DPCPX from of human adenosine A1 receptor at low affinity state expressed in CHO cells

J Nat Prod 65: 1479-85 (2002)


BindingDB Entry DOI: 10.7270/Q2JM29C6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50260210
PNG
(4'-O-beta-D-glucosyl-9-O-(6' '-deoxysaccharosyl)ol...)
Show SMILES COc1cc(ccc1O)[C@H]1OC[C@](O)(Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)[C@@H]1COC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C38H54O22/c1-52-21-8-17(4-5-19(21)42)33-18(12-54-13-25-28(45)34(50)38(14-41,59-25)60-36-32(49)30(47)27(44)24(11-40)58-36)37(51,15-55-33)9-16-3-6-20(22(7-16)53-2)56-35-31(48)29(46)26(43)23(10-39)57-35/h3-8,18,23-36,39-51H,9-15H2,1-2H3/t18-,23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34+,35-,36-,37-,38+/m1/s1
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 3.10E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement [3H]DPCPX from of human adenosine A1 receptor expressed in CHO cells in presence of GTP

J Nat Prod 65: 1479-85 (2002)


BindingDB Entry DOI: 10.7270/Q2JM29C6
More data for this
Ligand-Target Pair
Adenosine receptor 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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 3.25E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]MSX-2 from A2A receptor in rat brain striatal membrane by liquid scintillation counting

J Nat Prod 65: 1479-85 (2002)


BindingDB Entry DOI: 10.7270/Q2JM29C6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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n/an/a 6n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor in rat cortical membrane assessed as reduction of [35S]GTPgammaS binding

J Nat Prod 65: 1479-85 (2002)


BindingDB Entry DOI: 10.7270/Q2JM29C6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50260210
PNG
(4'-O-beta-D-glucosyl-9-O-(6' '-deoxysaccharosyl)ol...)
Show SMILES COc1cc(ccc1O)[C@H]1OC[C@](O)(Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)[C@@H]1COC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C38H54O22/c1-52-21-8-17(4-5-19(21)42)33-18(12-54-13-25-28(45)34(50)38(14-41,59-25)60-36-32(49)30(47)27(44)24(11-40)58-36)37(51,15-55-33)9-16-3-6-20(22(7-16)53-2)56-35-31(48)29(46)26(43)23(10-39)57-35/h3-8,18,23-36,39-51H,9-15H2,1-2H3/t18-,23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34+,35-,36-,37-,38+/m1/s1
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n/an/an/an/a 3.98E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A1 receptor in rat cortical membrane by [35S]GTPgammaS binding assay

J Nat Prod 65: 1479-85 (2002)


BindingDB Entry DOI: 10.7270/Q2JM29C6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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n/an/an/an/a 16.9n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A1 receptor in rat cortical membrane by [35S]GTPgammaS binding assay

J Nat Prod 65: 1479-85 (2002)


BindingDB Entry DOI: 10.7270/Q2JM29C6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%