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PubMed code 18771255

Compile data set for download or QSAR
Found 16 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))
BDBM50253794
PNG
(CHEMBL461432 | Ethyl 5-amino-3-(3-chlorophenyl)-4-...)
Show SMILES CCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(N)scc12
Show InChI InChI=1S/C15H12ClN3O3S/c1-2-22-15(21)12-10-7-23-13(17)11(10)14(20)19(18-12)9-5-3-4-8(16)6-9/h3-7H,2,17H2,1H3
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n/an/an/an/a 5.70E+3n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation


J Med Chem 51: 6165-72 (2008)


Article DOI: 10.1021/jm800557d
BindingDB Entry DOI: 10.7270/Q2930T0C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50253793
PNG
(CHEMBL461431 | Ethyl 5-Amino-4-oxo-3-phenyl-3,4-di...)
Show SMILES CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(N)scc12
Show InChI InChI=1S/C15H13N3O3S/c1-2-21-15(20)12-10-8-22-13(16)11(10)14(19)18(17-12)9-6-4-3-5-7-9/h3-8H,2,16H2,1H3
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PubMed
n/an/an/an/a 1.36E+4n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation


J Med Chem 51: 6165-72 (2008)


Article DOI: 10.1021/jm800557d
BindingDB Entry DOI: 10.7270/Q2930T0C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50253836
PNG
(CHEMBL462492 | Ethyl 5-amino-4-oxo-3-(4-(trifluoro...)
Show SMILES CCOC(=O)c1nn(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c(=O)c2c(N)scc12
Show InChI InChI=1S/C16H12F3N3O6S2/c1-2-27-15(24)12-10-7-29-13(20)11(10)14(23)22(21-12)8-3-5-9(6-4-8)28-30(25,26)16(17,18)19/h3-7H,2,20H2,1H3
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n/an/an/an/a 4.90E+3n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation


J Med Chem 51: 6165-72 (2008)


Article DOI: 10.1021/jm800557d
BindingDB Entry DOI: 10.7270/Q2930T0C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50253792
PNG
(CHEMBL443152 | ethyl 5-amino-3-(4-tert-butylphenyl...)
Show SMILES CCOC(=O)c1nn(-c2ccc(cc2)C(C)(C)C)c(=O)c2c(N)scc12
Show InChI InChI=1S/C19H21N3O3S/c1-5-25-18(24)15-13-10-26-16(20)14(13)17(23)22(21-15)12-8-6-11(7-9-12)19(2,3)4/h6-10H,5,20H2,1-4H3
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n/an/an/an/a 9.75E+3n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation


J Med Chem 51: 6165-72 (2008)


Article DOI: 10.1021/jm800557d
BindingDB Entry DOI: 10.7270/Q2930T0C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50253795
PNG
(CHEMBL461646 | Ethyl 5-Amino-4-oxo-3-(3-(trifluoro...)
Show SMILES CCOC(=O)c1nn(-c2cccc(c2)C(F)(F)F)c(=O)c2c(N)scc12
Show InChI InChI=1S/C16H12F3N3O3S/c1-2-25-15(24)12-10-7-26-13(20)11(10)14(23)22(21-12)9-5-3-4-8(6-9)16(17,18)19/h3-7H,2,20H2,1H3
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n/an/an/an/a 2.70E+3n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation


J Med Chem 51: 6165-72 (2008)


Article DOI: 10.1021/jm800557d
BindingDB Entry DOI: 10.7270/Q2930T0C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50253835
PNG
(CHEMBL462281 | Ethyl 3-(4-Acetoxyphenyl)-5-amino-4...)
Show SMILES CCOC(=O)c1nn(-c2ccc(OC(C)=O)cc2)c(=O)c2c(N)scc12
Show InChI InChI=1S/C17H15N3O5S/c1-3-24-17(23)14-12-8-26-15(18)13(12)16(22)20(19-14)10-4-6-11(7-5-10)25-9(2)21/h4-8H,3,18H2,1-2H3
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n/an/an/an/a 2.50E+3n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation


J Med Chem 51: 6165-72 (2008)


Article DOI: 10.1021/jm800557d
BindingDB Entry DOI: 10.7270/Q2930T0C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50253834
PNG
(CHEMBL447654 | Ethyl 5-Amino-3-(4-nitrophenyl)-4-o...)
Show SMILES CCOC(=O)c1nn(-c2ccc(cc2)[N+]([O-])=O)c(=O)c2c(N)scc12
Show InChI InChI=1S/C15H12N4O5S/c1-2-24-15(21)12-10-7-25-13(16)11(10)14(20)18(17-12)8-3-5-9(6-4-8)19(22)23/h3-7H,2,16H2,1H3
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n/an/an/an/a 1.30E+4n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation


J Med Chem 51: 6165-72 (2008)


Article DOI: 10.1021/jm800557d
BindingDB Entry DOI: 10.7270/Q2930T0C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50253833
PNG
(CHEMBL517439 | Ethyl 5-Amino-4-oxo-3-(4-(trifluoro...)
Show SMILES CCOC(=O)c1nn(-c2ccc(cc2)C(F)(F)F)c(=O)c2c(N)scc12
Show InChI InChI=1S/C16H12F3N3O3S/c1-2-25-15(24)12-10-7-26-13(20)11(10)14(23)22(21-12)9-5-3-8(4-6-9)16(17,18)19/h3-7H,2,20H2,1H3
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n/an/an/an/a 8.40E+3n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation


J Med Chem 51: 6165-72 (2008)


Article DOI: 10.1021/jm800557d
BindingDB Entry DOI: 10.7270/Q2930T0C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50253870
PNG
(5-Amino-3,4-dihydro-3-(4-methoxyphenyl)-4-oxo-thie...)
Show SMILES COc1ccc(cc1)-n1nc(C(O)=O)c2csc(N)c2c1=O
Show InChI InChI=1S/C14H11N3O4S/c1-21-8-4-2-7(3-5-8)17-13(18)10-9(6-22-12(10)15)11(16-17)14(19)20/h2-6H,15H2,1H3,(H,19,20)
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n/an/an/an/a 2.60E+3n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation


J Med Chem 51: 6165-72 (2008)


Article DOI: 10.1021/jm800557d
BindingDB Entry DOI: 10.7270/Q2930T0C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50080550
PNG
((2-Amino-4,5-dimethyl-thiophen-3-yl)-(3-trifluorom...)
Show SMILES Cc1sc(N)c(C(=O)c2cccc(c2)C(F)(F)F)c1C
Show InChI InChI=1S/C14H12F3NOS/c1-7-8(2)20-13(18)11(7)12(19)9-4-3-5-10(6-9)14(15,16)17/h3-6H,18H2,1-2H3
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n/an/an/an/a 1.36E+4n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation


J Med Chem 51: 6165-72 (2008)


Article DOI: 10.1021/jm800557d
BindingDB Entry DOI: 10.7270/Q2930T0C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50253797
PNG
(CHEMBL460366 | Ethyl 5-Amino-3-(4-methoxyphenyl)-4...)
Show SMILES CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(N)scc12
Show InChI InChI=1S/C16H15N3O4S/c1-3-23-16(21)13-11-8-24-14(17)12(11)15(20)19(18-13)9-4-6-10(22-2)7-5-9/h4-8H,3,17H2,1-2H3
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n/an/an/an/a 4.30E+3n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation


J Med Chem 51: 6165-72 (2008)


Article DOI: 10.1021/jm800557d
BindingDB Entry DOI: 10.7270/Q2930T0C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50253832
PNG
(CHEMBL448624 | Ethyl 5-amino-3-(4-iodophenyl)-4-ox...)
Show SMILES CCOC(=O)c1nn(-c2ccc(I)cc2)c(=O)c2c(N)scc12
Show InChI InChI=1S/C15H12IN3O3S/c1-2-22-15(21)12-10-7-23-13(17)11(10)14(20)19(18-12)9-5-3-8(16)4-6-9/h3-7H,2,17H2,1H3
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n/an/an/an/a 7.10E+3n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation


J Med Chem 51: 6165-72 (2008)


Article DOI: 10.1021/jm800557d
BindingDB Entry DOI: 10.7270/Q2930T0C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50253324
PNG
(5-amino-3-methyl-N2-phenylthiophene-2,4-dicarboxam...)
Show SMILES Cc1c(sc(N)c1C(N)=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C13H13N3O2S/c1-7-9(11(14)17)12(15)19-10(7)13(18)16-8-5-3-2-4-6-8/h2-6H,15H2,1H3,(H2,14,17)(H,16,18)
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n/an/an/an/a 3.95E+3n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation


J Med Chem 51: 6165-72 (2008)


Article DOI: 10.1021/jm800557d
BindingDB Entry DOI: 10.7270/Q2930T0C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50253751
PNG
((2-amino-4,5-dimethylthiophen-3-yl)(thiophen-2-yl)...)
Show SMILES Cc1sc(N)c(C(=O)c2cccs2)c1C
Show InChI InChI=1S/C11H11NOS2/c1-6-7(2)15-11(12)9(6)10(13)8-4-3-5-14-8/h3-5H,12H2,1-2H3
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n/an/an/an/a 1.12E+4n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation


J Med Chem 51: 6165-72 (2008)


Article DOI: 10.1021/jm800557d
BindingDB Entry DOI: 10.7270/Q2930T0C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50253796
PNG
(CHEMBL452468 | Ethyl 5-Amino-3-(4-hydroxyphenyl)-4...)
Show SMILES CCOC(=O)c1nn(-c2ccc(O)cc2)c(=O)c2c(N)scc12
Show InChI InChI=1S/C15H13N3O4S/c1-2-22-15(21)12-10-7-23-13(16)11(10)14(20)18(17-12)8-3-5-9(19)6-4-8/h3-7,19H,2,16H2,1H3
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n/an/an/an/a 7.10E+3n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation


J Med Chem 51: 6165-72 (2008)


Article DOI: 10.1021/jm800557d
BindingDB Entry DOI: 10.7270/Q2930T0C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50253869
PNG
(5-Amino-3,4-dihydro-4-oxo-3-phenyl-thieno[3,4-d]py...)
Show SMILES Nc1scc2c(nn(-c3ccccc3)c(=O)c12)C(O)=O
Show InChI InChI=1S/C13H9N3O3S/c14-11-9-8(6-20-11)10(13(18)19)15-16(12(9)17)7-4-2-1-3-5-7/h1-6H,14H2,(H,18,19)
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n/an/an/an/a 9.80E+3n/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation


J Med Chem 51: 6165-72 (2008)


Article DOI: 10.1021/jm800557d
BindingDB Entry DOI: 10.7270/Q2930T0C
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%