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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A1' and Ligand = 'BDBM50080550'   
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))
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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1.10E+4n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in rat membranes


Eur J Med Chem 101: 185-204 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.041
BindingDB Entry DOI: 10.7270/Q2F47QXG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
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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1.10E+4n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from A1 adenosine receptor in rat membranes


Bioorg Med Chem 20: 996-1007 (2012)


Article DOI: 10.1016/j.bmc.2011.11.044
BindingDB Entry DOI: 10.7270/Q2028S19
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
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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1.10E+4n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in rat membrane


J Med Chem 55: 7719-35 (2012)


Article DOI: 10.1021/jm3007504
BindingDB Entry DOI: 10.7270/Q2H41SK5
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
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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1.10E+4n/an/an/an/an/an/an/an/a



Dipartimento di Scienze Farmaceutiche

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in rat membranes


J Med Chem 51: 5875-9 (2008)


Article DOI: 10.1021/jm800586p
BindingDB Entry DOI: 10.7270/Q2PG1RJ9
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
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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1.10E+7n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in rat membranes


J Med Chem 57: 7673-86 (2014)


Article DOI: 10.1021/jm5008853
BindingDB Entry DOI: 10.7270/Q2SQ91ZC
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 (Parkville Campus)

Curated by ChEMBL


Assay Description
Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...


Bioorg Med Chem 17: 7353-61 (2009)


Article DOI: 10.1016/j.bmc.2009.08.024
BindingDB Entry DOI: 10.7270/Q2H9959W
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 1.74E+3n/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 3028-37 (2010)


Article DOI: 10.1021/jm901252a
BindingDB Entry DOI: 10.7270/Q20K28RD
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>1.00E+4n/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Antagonist activity against adenosine A1 receptor


J Med Chem 48: 5131-9 (2005)


Article DOI: 10.1021/jm049132j
BindingDB Entry DOI: 10.7270/Q28W3F3X
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/a 1.80n/an/an/an/an/a



Dipartimento di Scienze Farmaceutiche

Curated by ChEMBL


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


J Med Chem 51: 5875-9 (2008)


Article DOI: 10.1021/jm800586p
BindingDB Entry DOI: 10.7270/Q2PG1RJ9
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))
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/a 0.75n/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Allosteric enhancer activity at human adenosine A1 receptor expressed in CHO cell membranes assessed as [3H]NECA affinity constant at 1 uM (Kd = 0.87...


J Med Chem 57: 7673-86 (2014)


Article DOI: 10.1021/jm5008853
BindingDB Entry DOI: 10.7270/Q2SQ91ZC
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 8.40E+3n/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Effective dose as dissociation of [3H]-N6-cyclohexyladenosine ([3H]-CHA) from CHO-K1 membrane after treatment with allosteric enhancer and (R)-PIA


J Med Chem 46: 1870-7 (2003)


Article DOI: 10.1021/jm020295m
BindingDB Entry DOI: 10.7270/Q2FJ2G5Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
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 1.47E+4n/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Enhanced 0.5 nM [3H]-CCPA dissociation from adenosine A1 receptor of rat brain cortex membranes compared to 100 uM CPA


J Med Chem 42: 3629-35 (1999)


Article DOI: 10.1021/jm991051d
BindingDB Entry DOI: 10.7270/Q28K789Z
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/a 1.10n/an/an/an/an/a



Dipartimento di Scienze Farmaceutiche

Curated by ChEMBL


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


J Med Chem 51: 5875-9 (2008)


Article DOI: 10.1021/jm800586p
BindingDB Entry DOI: 10.7270/Q2PG1RJ9
More data for this
Ligand-Target Pair