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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50030735   
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 A3


(Homo sapiens (Human))
BDBM50300681
PNG
(2-(4-methoxyphenyl)-5-methyl-2H-pyrazolo[4,3-d]pyr...)
Show SMILES COc1ccc(cc1)-n1cc2nc(C)[nH]c(=O)c2n1
Show InChI InChI=1S/C13H12N4O2/c1-8-14-11-7-17(16-12(11)13(18)15-8)9-3-5-10(19-2)6-4-9/h3-7H,1-2H3,(H,14,15,18)
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1.20n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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MMDB

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1.20n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]Z241385 from human cloned adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300681
PNG
(2-(4-methoxyphenyl)-5-methyl-2H-pyrazolo[4,3-d]pyr...)
Show SMILES COc1ccc(cc1)-n1cc2nc(C)[nH]c(=O)c2n1
Show InChI InChI=1S/C13H12N4O2/c1-8-14-11-7-17(16-12(11)13(18)15-8)9-3-5-10(19-2)6-4-9/h3-7H,1-2H3,(H,14,15,18)
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5.20n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-inhibited [3H]cAMP production b...


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300684
PNG
(5-methyl-2-p-tolyl-2H-pyrazolo[4,3-d]pyrimidin-7(6...)
Show SMILES Cc1ccc(cc1)-n1cc2nc(C)[nH]c(=O)c2n1
Show InChI InChI=1S/C13H12N4O/c1-8-3-5-10(6-4-8)17-7-11-12(16-17)13(18)15-9(2)14-11/h3-7H,1-2H3,(H,14,15,18)
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10n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300682
PNG
(5-ethyl-2-(4-methoxyphenyl)-2H-pyrazolo[4,3-d]pyri...)
Show SMILES CCc1nc2cn(nc2c(=O)[nH]1)-c1ccc(OC)cc1
Show InChI InChI=1S/C14H14N4O2/c1-3-12-15-11-8-18(17-13(11)14(19)16-12)9-4-6-10(20-2)7-5-9/h4-8H,3H2,1-2H3,(H,15,16,19)
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14n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300678
PNG
(5-methyl-2-phenyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H...)
Show SMILES Cc1nc2cn(nc2c(=O)[nH]1)-c1ccccc1
Show InChI InChI=1S/C12H10N4O/c1-8-13-10-7-16(9-5-3-2-4-6-9)15-11(10)12(17)14-8/h2-7H,1H3,(H,13,14,17)
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16n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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42n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated [3H]cAMP production by scintilla...


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300684
PNG
(5-methyl-2-p-tolyl-2H-pyrazolo[4,3-d]pyrimidin-7(6...)
Show SMILES Cc1ccc(cc1)-n1cc2nc(C)[nH]c(=O)c2n1
Show InChI InChI=1S/C13H12N4O/c1-8-3-5-10(6-4-8)17-7-11-12(16-17)13(18)15-9(2)14-11/h3-7H,1-2H3,(H,14,15,18)
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46n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-inhibited [3H]cAMP production b...


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300679
PNG
(5-ethyl-2-phenyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)...)
Show SMILES CCc1nc2cn(nc2c(=O)[nH]1)-c1ccccc1
Show InChI InChI=1S/C13H12N4O/c1-2-11-14-10-8-17(9-6-4-3-5-7-9)16-12(10)13(18)15-11/h3-8H,2H2,1H3,(H,14,15,18)
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52n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300680
PNG
(2-(4-methoxyphenyl)-2H-pyrazolo[4,3-d]pyrimidin-7(...)
Show SMILES COc1ccc(cc1)-n1cc2nc[nH]c(=O)c2n1
Show InChI InChI=1S/C12H10N4O2/c1-18-9-4-2-8(3-5-9)16-6-10-11(15-16)12(17)14-7-13-10/h2-7H,1H3,(H,13,14,17)
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54n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300682
PNG
(5-ethyl-2-(4-methoxyphenyl)-2H-pyrazolo[4,3-d]pyri...)
Show SMILES CCc1nc2cn(nc2c(=O)[nH]1)-c1ccc(OC)cc1
Show InChI InChI=1S/C14H14N4O2/c1-3-12-15-11-8-18(17-13(11)14(19)16-12)9-4-6-10(20-2)7-5-9/h4-8H,3H2,1-2H3,(H,15,16,19)
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63n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-inhibited [3H]cAMP production b...


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300685
PNG
(5-methyl-2-m-tolyl-2H-pyrazolo[4,3-d]pyrimidin-7(6...)
Show SMILES Cc1cccc(c1)-n1cc2nc(C)[nH]c(=O)c2n1
Show InChI InChI=1S/C13H12N4O/c1-8-4-3-5-10(6-8)17-7-11-12(16-17)13(18)15-9(2)14-11/h3-7H,1-2H3,(H,14,15,18)
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72n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300678
PNG
(5-methyl-2-phenyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H...)
Show SMILES Cc1nc2cn(nc2c(=O)[nH]1)-c1ccccc1
Show InChI InChI=1S/C12H10N4O/c1-8-13-10-7-16(9-5-3-2-4-6-9)15-11(10)12(17)14-8/h2-7H,1H3,(H,13,14,17)
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87n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-inhibited [3H]cAMP production b...


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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180n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300677
PNG
(2-phenyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one | C...)
Show SMILES O=c1[nH]cnc2cn(nc12)-c1ccccc1
Show InChI InChI=1S/C11H8N4O/c16-11-10-9(12-7-13-11)6-15(14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13,16)
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185n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300679
PNG
(5-ethyl-2-phenyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)...)
Show SMILES CCc1nc2cn(nc2c(=O)[nH]1)-c1ccccc1
Show InChI InChI=1S/C13H12N4O/c1-2-11-14-10-8-17(9-6-4-3-5-7-9)16-12(10)13(18)15-11/h3-8H,2H2,1H3,(H,14,15,18)
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245n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-inhibited [3H]cAMP production b...


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300683
PNG
(5-benzyl-2-(4-methoxyphenyl)-2H-pyrazolo[4,3-d]pyr...)
Show SMILES COc1ccc(cc1)-n1cc2nc(Cc3ccccc3)[nH]c(=O)c2n1
Show InChI InChI=1S/C19H16N4O2/c1-25-15-9-7-14(8-10-15)23-12-16-18(22-23)19(24)21-17(20-16)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,21,24)
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250n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300680
PNG
(2-(4-methoxyphenyl)-2H-pyrazolo[4,3-d]pyrimidin-7(...)
Show SMILES COc1ccc(cc1)-n1cc2nc[nH]c(=O)c2n1
Show InChI InChI=1S/C12H10N4O2/c1-18-9-4-2-8(3-5-9)16-6-10-11(15-16)12(17)14-7-13-10/h2-7H,1H3,(H,13,14,17)
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270n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-inhibited [3H]cAMP production b...


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300685
PNG
(5-methyl-2-m-tolyl-2H-pyrazolo[4,3-d]pyrimidin-7(6...)
Show SMILES Cc1cccc(c1)-n1cc2nc(C)[nH]c(=O)c2n1
Show InChI InChI=1S/C13H12N4O/c1-8-4-3-5-10(6-8)17-7-11-12(16-17)13(18)15-9(2)14-11/h3-7H,1-2H3,(H,14,15,18)
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354n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-inhibited [3H]cAMP production b...


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300677
PNG
(2-phenyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one | C...)
Show SMILES O=c1[nH]cnc2cn(nc12)-c1ccccc1
Show InChI InChI=1S/C11H8N4O/c16-11-10-9(12-7-13-11)6-15(14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13,16)
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725n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-inhibited [3H]cAMP production b...


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300683
PNG
(5-benzyl-2-(4-methoxyphenyl)-2H-pyrazolo[4,3-d]pyr...)
Show SMILES COc1ccc(cc1)-n1cc2nc(Cc3ccccc3)[nH]c(=O)c2n1
Show InChI InChI=1S/C19H16N4O2/c1-25-15-9-7-14(8-10-15)23-12-16-18(22-23)19(24)21-17(20-16)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,21,24)
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Article
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850n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-inhibited [3H]cAMP production b...


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300686
PNG
(5-benzyl-2-phenyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H...)
Show SMILES O=c1[nH]c(Cc2ccccc2)nc2cn(nc12)-c1ccccc1
Show InChI InChI=1S/C18H14N4O/c23-18-17-15(12-22(21-17)14-9-5-2-6-10-14)19-16(20-18)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H,19,20,23)
PDB

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UniChem

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Article
PubMed
900n/an/an/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 52: 7640-52 (2009)


Article DOI: 10.1021/jm900718w
BindingDB Entry DOI: 10.7270/Q26T0MP5
More data for this
Ligand-Target Pair