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Compile Data Set for Download or QSAR

Found 27 hits Enz. Inhib. hit(s) with all data for entry = 50039700   
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))
BDBM50382491
PNG
(CHEMBL2024114)
Show SMILES Nc1nnc(-c2ccc(O)c(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20)
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0.162n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382491
PNG
(CHEMBL2024114)
Show SMILES Nc1nnc(-c2ccc(O)c(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20)
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1.41n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382498
PNG
(CHEMBL2024119)
Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccccc1
Show InChI InChI=1S/C16H12F3N5/c1-9-7-11(8-12(21-9)16(17,18)19)14-13(22-15(20)24-23-14)10-5-3-2-4-6-10/h2-8H,1H3,(H2,20,22,24)
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3.47n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382489
PNG
(CHEMBL2024112)
Show SMILES Nc1nnc(-c2cc(Cl)cc(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H10Cl2N4/c16-11-6-10(7-12(17)8-11)14-13(19-15(18)21-20-14)9-4-2-1-3-5-9/h1-8H,(H2,18,19,21)
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3.98n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382497
PNG
(CHEMBL2021950)
Show SMILES Cc1cc(cc(C)c1O)-c1nnc(N)nc1-c1ccccc1
Show InChI InChI=1S/C17H16N4O/c1-10-8-13(9-11(2)16(10)22)15-14(19-17(18)21-20-15)12-6-4-3-5-7-12/h3-9,22H,1-2H3,(H2,18,19,21)
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4.07n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382496
PNG
(CHEMBL2024120)
Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C16H11F4N5/c1-8-6-10(7-12(22-8)16(18,19)20)14-13(23-15(21)25-24-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,21,23,25)
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4.57n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382492
PNG
(CHEMBL2024115)
Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1ccccc1
Show InChI InChI=1S/C16H15N5/c1-10-8-13(9-11(2)18-10)15-14(19-16(17)21-20-15)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,17,19,21)
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7.76n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382495
PNG
(CHEMBL2024118)
Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1cccc(F)c1
Show InChI InChI=1S/C16H14FN5/c1-9-6-12(7-10(2)19-9)15-14(20-16(18)22-21-15)11-4-3-5-13(17)8-11/h3-8H,1-2H3,(H2,18,20,22)
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10.5n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382493
PNG
(CHEMBL2024116)
Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C16H14FN5/c1-9-7-12(8-10(2)19-9)15-14(20-16(18)22-21-15)11-3-5-13(17)6-4-11/h3-8H,1-2H3,(H2,18,20,22)
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15.5n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382497
PNG
(CHEMBL2021950)
Show SMILES Cc1cc(cc(C)c1O)-c1nnc(N)nc1-c1ccccc1
Show InChI InChI=1S/C17H16N4O/c1-10-8-13(9-11(2)16(10)22)15-14(19-17(18)21-20-15)12-6-4-3-5-7-12/h3-9,22H,1-2H3,(H2,18,19,21)
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16.6n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382490
PNG
(CHEMBL2024113)
Show SMILES Cc1cc(C)cc(c1)-c1nnc(N)nc1-c1ccccc1
Show InChI InChI=1S/C17H16N4/c1-11-8-12(2)10-14(9-11)16-15(19-17(18)21-20-16)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,18,19,21)
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21.4n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382494
PNG
(CHEMBL2024117)
Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1cc(F)cc(F)c1
Show InChI InChI=1S/C16H13F2N5/c1-8-3-10(4-9(2)20-8)15-14(21-16(19)23-22-15)11-5-12(17)7-13(18)6-11/h3-7H,1-2H3,(H2,19,21,23)
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27.5n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382498
PNG
(CHEMBL2024119)
Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccccc1
Show InChI InChI=1S/C16H12F3N5/c1-9-7-11(8-12(21-9)16(17,18)19)14-13(22-15(20)24-23-14)10-5-3-2-4-6-10/h2-8H,1H3,(H2,20,22,24)
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31.6n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50382489
PNG
(CHEMBL2024112)
Show SMILES Nc1nnc(-c2cc(Cl)cc(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H10Cl2N4/c16-11-6-10(7-12(17)8-11)14-13(19-15(18)21-20-14)9-4-2-1-3-5-9/h1-8H,(H2,18,19,21)
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39.8n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of adenosine A2B receptor


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382489
PNG
(CHEMBL2024112)
Show SMILES Nc1nnc(-c2cc(Cl)cc(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H10Cl2N4/c16-11-6-10(7-12(17)8-11)14-13(19-15(18)21-20-14)9-4-2-1-3-5-9/h1-8H,(H2,18,19,21)
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43.6n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50382492
PNG
(CHEMBL2024115)
Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1ccccc1
Show InChI InChI=1S/C16H15N5/c1-10-8-13(9-11(2)18-10)15-14(19-16(17)21-20-15)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,17,19,21)
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50.1n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of adenosine A2B receptor


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382488
PNG
(CHEMBL2024111)
Show SMILES Nc1nnc(-c2cccc(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H11ClN4/c16-12-8-4-7-11(9-12)14-13(18-15(17)20-19-14)10-5-2-1-3-6-10/h1-9H,(H2,17,18,20)
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51.3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382488
PNG
(CHEMBL2024111)
Show SMILES Nc1nnc(-c2cccc(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H11ClN4/c16-12-8-4-7-11(9-12)14-13(18-15(17)20-19-14)10-5-2-1-3-6-10/h1-9H,(H2,17,18,20)
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56.2n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382492
PNG
(CHEMBL2024115)
Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1ccccc1
Show InChI InChI=1S/C16H15N5/c1-10-8-13(9-11(2)18-10)15-14(19-16(17)21-20-15)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,17,19,21)
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85.1n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382495
PNG
(CHEMBL2024118)
Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1cccc(F)c1
Show InChI InChI=1S/C16H14FN5/c1-9-6-12(7-10(2)19-9)15-14(20-16(18)22-21-15)11-4-3-5-13(17)8-11/h3-8H,1-2H3,(H2,18,20,22)
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110n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382496
PNG
(CHEMBL2024120)
Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C16H11F4N5/c1-8-6-10(7-12(22-8)16(18,19)20)14-13(23-15(21)25-24-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,21,23,25)
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117n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382487
PNG
(CHEMBL1370747)
Show SMILES Nc1nnc(-c2ccccc2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H12N4/c16-15-17-13(11-7-3-1-4-8-11)14(18-19-15)12-9-5-2-6-10-12/h1-10H,(H2,16,17,19)
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MMDB

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117n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50382493
PNG
(CHEMBL2024116)
Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C16H14FN5/c1-9-7-12(8-10(2)19-9)15-14(20-16(18)22-21-15)11-3-5-13(17)6-4-11/h3-8H,1-2H3,(H2,18,20,22)
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158n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of adenosine A2B receptor


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382494
PNG
(CHEMBL2024117)
Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1cc(F)cc(F)c1
Show InChI InChI=1S/C16H13F2N5/c1-8-3-10(4-9(2)20-8)15-14(21-16(19)23-22-15)11-5-12(17)7-13(18)6-11/h3-7H,1-2H3,(H2,19,21,23)
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170n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382490
PNG
(CHEMBL2024113)
Show SMILES Cc1cc(C)cc(c1)-c1nnc(N)nc1-c1ccccc1
Show InChI InChI=1S/C17H16N4/c1-11-8-12(2)10-14(9-11)16-15(19-17(18)21-20-16)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,18,19,21)
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195n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382487
PNG
(CHEMBL1370747)
Show SMILES Nc1nnc(-c2ccccc2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H12N4/c16-15-17-13(11-7-3-1-4-8-11)14(18-19-15)12-9-5-2-6-10-12/h1-10H,(H2,16,17,19)
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275n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382493
PNG
(CHEMBL2024116)
Show SMILES Cc1cc(cc(C)n1)-c1nnc(N)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C16H14FN5/c1-9-7-12(8-10(2)19-9)15-14(20-16(18)22-21-15)11-3-5-13(17)6-4-11/h3-8H,1-2H3,(H2,18,20,22)
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398n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair