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PubMed code 10230614

Compile data set for download or QSAR
Found 7 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))		BDBM50366630
PNG
(CHEMBL608219)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CC4CC(O)C3C4)ncnc12 |r,TLB:20:19:22:15.16,14:15:22:19.18|
Show InChI InChI=1S/C17H23N5O5/c23-4-11-13(25)14(26)17(27-11)22-6-20-12-15(18-5-19-16(12)22)21-9-2-7-1-8(9)10(24)3-7/h5-11,13-14,17,23-26H,1-4H2,(H,18,19,21)/t7?,8?,9?,10?,11-,13-,14-,17?/m1/s1
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n/an/an/an/a 9.20n/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Adenosine receptor agonistic activity against isoproterenol (1 uM) stimulated cAMP accumulation in DDT MF-2 cells

Bioorg Med Chem Lett 9: 933-6 (1999)


BindingDB Entry DOI: 10.7270/Q22N52ST
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50451007
PNG
(CHEMBL2112106)
Show SMILES [H][C@@]12O[C@]1([H])C1CC2CC1Nc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O |r,TLB:10:9:3.1:6,2:3:6:9.8,2:1:6:9.8|
Show InChI InChI=1S/C17H21N5O5/c23-3-9-11(24)12(25)17(26-9)22-5-20-10-15(18-4-19-16(10)22)21-8-2-6-1-7(8)14-13(6)27-14/h4-9,11-14,17,23-25H,1-3H2,(H,18,19,21)/t6?,7?,8?,9-,11+,12+,13+,14-,17+/m1/s1
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n/an/an/an/a 1.10n/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Adenosine receptor agonistic activity against isoproterenol (1 uM) stimulated cAMP accumulation in DDT MF-2 cells

Bioorg Med Chem Lett 9: 933-6 (1999)


BindingDB Entry DOI: 10.7270/Q22N52ST
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50366627
PNG
(CHEMBL3144087 | CHEMBL608223)
Show SMILES OC[C@H]1O[C@@H](Cn2cnc3c(NC4CC5CC4C(=O)C5)ncnc23)[C@H](O)[C@@H]1O |r,TLB:18:17:15:12.13,THB:11:12:15:17.19|
Show InChI InChI=1S/C18H23N5O5/c24-5-13-16(27)15(26)12(28-13)4-23-7-21-14-17(19-6-20-18(14)23)22-10-2-8-1-9(10)11(25)3-8/h6-10,12-13,15-16,24,26-27H,1-5H2,(H,19,20,22)/t8?,9?,10?,12?,13-,15+,16-/m1/s1
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n/an/an/an/a 2.70n/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Adenosine receptor agonistic activity against isoproterenol (1 uM) stimulated cAMP accumulation in DDT MF-2 cells

Bioorg Med Chem Lett 9: 933-6 (1999)


BindingDB Entry DOI: 10.7270/Q22N52ST
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50366629
PNG
(CHEMBL3144086 | CHEMBL609070)
Show SMILES OC[C@H]1O[C@@H](Cn2cnc3c(NC4CC5CC4CC5O)ncnc23)[C@H](O)[C@@H]1O |r,TLB:19:18:15:12.13,11:12:15:17.18|
Show InChI InChI=1S/C18H25N5O5/c24-5-13-16(27)15(26)12(28-13)4-23-7-21-14-17(19-6-20-18(14)23)22-10-2-9-1-8(10)3-11(9)25/h6-13,15-16,24-27H,1-5H2,(H,19,20,22)/t8?,9?,10?,11?,12?,13-,15+,16-/m1/s1
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n/an/an/an/a 8n/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Adenosine receptor agonistic activity against isoproterenol (1 uM) stimulated cAMP accumulation in DDT MF-2 cells

Bioorg Med Chem Lett 9: 933-6 (1999)


BindingDB Entry DOI: 10.7270/Q22N52ST
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50366624
PNG
(CHEMBL3144085 | CHEMBL608777)
Show SMILES OC[C@H]1O[C@@H](Cn2cnc3c(NC4CC5CCC4O5)ncnc23)[C@H](O)[C@@H]1O |r,THB:11:12:18:16.15|
Show InChI InChI=1S/C17H23N5O5/c23-5-12-15(25)14(24)11(27-12)4-22-7-20-13-16(18-6-19-17(13)22)21-9-3-8-1-2-10(9)26-8/h6-12,14-15,23-25H,1-5H2,(H,18,19,21)/t8?,9?,10?,11?,12-,14+,15-/m1/s1
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n/an/an/an/a 7.10n/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Adenosine receptor agonistic activity against isoproterenol (1 uM) stimulated cAMP accumulation in DDT MF-2 cells

Bioorg Med Chem Lett 9: 933-6 (1999)


BindingDB Entry DOI: 10.7270/Q22N52ST
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50366625
PNG
(CHEMBL608220)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CC4OC3C=C4)ncnc12 |r,c:22,THB:14:15:18:20.21|
Show InChI InChI=1S/C16H19N5O5/c22-4-10-12(23)13(24)16(26-10)21-6-19-11-14(17-5-18-15(11)21)20-8-3-7-1-2-9(8)25-7/h1-2,5-10,12-13,16,22-24H,3-4H2,(H,17,18,20)/t7?,8?,9?,10-,12-,13-,16?/m1/s1
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n/an/an/an/a 22n/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Adenosine receptor agonistic activity against isoproterenol (1 uM) stimulated cAMP accumulation in DDT MF-2 cells

Bioorg Med Chem Lett 9: 933-6 (1999)


BindingDB Entry DOI: 10.7270/Q22N52ST
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50451006
PNG
(CHEMBL2112185)
Show SMILES [H][C@]12O[C@@]1([H])C1CC2CC1Nc1ncnc2n(cnc12)[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O |r,TLB:10:9:3.1:6,2:3:6:9.8,2:1:6:9.8|
Show InChI InChI=1S/C17H21N5O5/c23-3-9-11(24)12(25)17(26-9)22-5-20-10-15(18-4-19-16(10)22)21-8-2-6-1-7(8)14-13(6)27-14/h4-9,11-14,17,23-25H,1-3H2,(H,18,19,21)/t6?,7?,8?,9-,11-,12-,13+,14-,17-/m0/s1
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n/an/an/an/a 1n/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Adenosine receptor agonistic activity against isoproterenol (1 uM) stimulated cAMP accumulation in DDT MF-2 cells

Bioorg Med Chem Lett 9: 933-6 (1999)


BindingDB Entry DOI: 10.7270/Q22N52ST
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%