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8 similar compounds to monomer 106375

Compile data set for download or QSAR
Wt: 414.3
BDBM106376
Wt: 458.8
BDBM106377
Wt: 442.4
BDBM106378
Wt: 550.3
BDBM106382
Wt: 439.4
BDBM106384
Wt: 396.4
BDBM50276866
Wt: 424.4
BDBM50276869
Wt: 454.4
BDBM50412194

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 106376,106377,106378,106382,106384,50276866,50276869,50412194   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A2


(Homo sapiens (Human))
BDBM106376
PNG
(N-[9-(ortho-fluorobenzyl)-2-phenyl-9H-8-azapurin-6...)
Show SMILES Fc1ccccc1Cn1nnc2c(NC(=O)c3ccoc3)nc(nc12)-c1ccccc1
Show InChI InChI=1S/C22H15FN6O2/c23-17-9-5-4-8-15(17)12-29-21-18(27-28-29)20(26-22(30)16-10-11-31-13-16)24-19(25-21)14-6-2-1-3-7-14/h1-11,13H,12H2,(H,24,25,26,30)
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2.30n/an/an/an/an/an/a7.4n/a



Universit£ di Pisa



Assay Description
For A1 adenosine receptors, 40 mg of protein were incubated for 60 min at 25°C with [3H]DPCPX 0.5 nM (Kd = 0.4 nM) and increasing concentrations...


Chem Biol Drug Des 82: 22-38 (2013)


Article DOI: 10.1111/cbdd.12131
BindingDB Entry DOI: 10.7270/Q2445K4Z
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM106378
PNG
(N-[9-(ortho-fluorobenzyl)-2-phenyl-9H-8-azapurin-6...)
Show SMILES Fc1cccc(c1)C(=O)Nc1nc(nc2n(Cc3ccccc3F)nnc12)-c1ccccc1
Show InChI InChI=1S/C24H16F2N6O/c25-18-11-6-10-16(13-18)24(33)29-22-20-23(28-21(27-22)15-7-2-1-3-8-15)32(31-30-20)14-17-9-4-5-12-19(17)26/h1-13H,14H2,(H,27,28,29,33)
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5.5n/an/an/an/an/an/a7.4n/a



Universit£ di Pisa



Assay Description
For A1 adenosine receptors, 40 mg of protein were incubated for 60 min at 25°C with [3H]DPCPX 0.5 nM (Kd = 0.4 nM) and increasing concentrations...


Chem Biol Drug Des 82: 22-38 (2013)


Article DOI: 10.1111/cbdd.12131
BindingDB Entry DOI: 10.7270/Q2445K4Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50276866
PNG
(CHEMBL517097 | N-(3-benzyl-5-phenyl-3H-[1,2,3]tria...)
Show SMILES O=C(Nc1nc(nc2n(Cc3ccccc3)nnc12)-c1ccccc1)c1ccco1
Show InChI InChI=1S/C22H16N6O2/c29-22(17-12-7-13-30-17)25-20-18-21(24-19(23-20)16-10-5-2-6-11-16)28(27-26-18)14-15-8-3-1-4-9-15/h1-13H,14H2,(H,23,24,25,29)
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12n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting


Bioorg Med Chem 17: 1817-30 (2009)


Article DOI: 10.1016/j.bmc.2009.01.060
BindingDB Entry DOI: 10.7270/Q2JD4WPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM106384
PNG
(N-[9-ortho-fluorobenzyl)-2-phenyl-9H-8-azapurin-6-...)
Show SMILES Nc1ccc(cc1)C(=O)Nc1nc(nc2n(Cc3ccccc3F)nnc12)-c1ccccc1
Show InChI InChI=1S/C24H18FN7O/c25-19-9-5-4-8-17(19)14-32-23-20(30-31-32)22(27-21(28-23)15-6-2-1-3-7-15)29-24(33)16-10-12-18(26)13-11-16/h1-13H,14,26H2,(H,27,28,29,33)
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18n/an/an/an/an/an/a7.4n/a



Universit£ di Pisa



Assay Description
For A1 adenosine receptors, 40 mg of protein were incubated for 60 min at 25°C with [3H]DPCPX 0.5 nM (Kd = 0.4 nM) and increasing concentrations...


Chem Biol Drug Des 82: 22-38 (2013)


Article DOI: 10.1111/cbdd.12131
BindingDB Entry DOI: 10.7270/Q2445K4Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50276869
PNG
(CHEMBL462104 | N-(3-benzyl-5-phenyl-3H-[1,2,3]tria...)
Show SMILES Fc1ccccc1C(=O)Nc1nc(nc2n(Cc3ccccc3)nnc12)-c1ccccc1
Show InChI InChI=1S/C24H17FN6O/c25-19-14-8-7-13-18(19)24(32)28-22-20-23(27-21(26-22)17-11-5-2-6-12-17)31(30-29-20)15-16-9-3-1-4-10-16/h1-14H,15H2,(H,26,27,28,32)
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40n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting


Bioorg Med Chem 17: 1817-30 (2009)


Article DOI: 10.1016/j.bmc.2009.01.060
BindingDB Entry DOI: 10.7270/Q2JD4WPZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM106377
PNG
(N-[9-(ortho-fluorobenzyl)-2-phenyl-9H-8-azapurin-6...)
Show SMILES Fc1ccccc1Cn1nnc2c(NC(=O)c3cccc(Cl)c3)nc(nc12)-c1ccccc1
Show InChI InChI=1S/C24H16ClFN6O/c25-18-11-6-10-16(13-18)24(33)29-22-20-23(28-21(27-22)15-7-2-1-3-8-15)32(31-30-20)14-17-9-4-5-12-19(17)26/h1-13H,14H2,(H,27,28,29,33)
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43n/an/an/an/an/an/a7.4n/a



Universit£ di Pisa



Assay Description
For A1 adenosine receptors, 40 mg of protein were incubated for 60 min at 25°C with [3H]DPCPX 0.5 nM (Kd = 0.4 nM) and increasing concentrations...


Chem Biol Drug Des 82: 22-38 (2013)


Article DOI: 10.1111/cbdd.12131
BindingDB Entry DOI: 10.7270/Q2445K4Z
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM106376
PNG
(N-[9-(ortho-fluorobenzyl)-2-phenyl-9H-8-azapurin-6...)
Show SMILES Fc1ccccc1Cn1nnc2c(NC(=O)c3ccoc3)nc(nc12)-c1ccccc1
Show InChI InChI=1S/C22H15FN6O2/c23-17-9-5-4-8-15(17)12-29-21-18(27-28-29)20(26-22(30)16-10-11-31-13-16)24-19(25-21)14-6-2-1-3-7-14/h1-11,13H,12H2,(H,24,25,26,30)
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91n/an/an/an/an/an/a7.4n/a



Universit£ di Pisa



Assay Description
For A1 adenosine receptors, 40 mg of protein were incubated for 60 min at 25°C with [3H]DPCPX 0.5 nM (Kd = 0.4 nM) and increasing concentrations...


Chem Biol Drug Des 82: 22-38 (2013)


Article DOI: 10.1111/cbdd.12131
BindingDB Entry DOI: 10.7270/Q2445K4Z
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM106382
PNG
(N-[9-(ortho-fluorobenzyl)-2-phenyl-9H-8-azapurin-6...)
Show SMILES Fc1ccccc1Cn1nnc2c(NC(=O)c3ccc(I)cc3)nc(nc12)-c1ccccc1
Show InChI InChI=1S/C24H16FIN6O/c25-19-9-5-4-8-17(19)14-32-23-20(30-31-32)22(27-21(28-23)15-6-2-1-3-7-15)29-24(33)16-10-12-18(26)13-11-16/h1-13H,14H2,(H,27,28,29,33)
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92n/an/an/an/an/an/a7.4n/a



Universit£ di Pisa



Assay Description
For A1 adenosine receptors, 40 mg of protein were incubated for 60 min at 25°C with [3H]DPCPX 0.5 nM (Kd = 0.4 nM) and increasing concentrations...


Chem Biol Drug Des 82: 22-38 (2013)


Article DOI: 10.1111/cbdd.12131
BindingDB Entry DOI: 10.7270/Q2445K4Z
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50276866
PNG
(CHEMBL517097 | N-(3-benzyl-5-phenyl-3H-[1,2,3]tria...)
Show SMILES O=C(Nc1nc(nc2n(Cc3ccccc3)nnc12)-c1ccccc1)c1ccco1
Show InChI InChI=1S/C22H16N6O2/c29-22(17-12-7-13-30-17)25-20-18-21(24-19(23-20)16-10-5-2-6-11-16)28(27-26-18)14-15-8-3-1-4-9-15/h1-13H,14H2,(H,23,24,25,29)
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573n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting


Bioorg Med Chem 17: 1817-30 (2009)


Article DOI: 10.1016/j.bmc.2009.01.060
BindingDB Entry DOI: 10.7270/Q2JD4WPZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50276866
PNG
(CHEMBL517097 | N-(3-benzyl-5-phenyl-3H-[1,2,3]tria...)
Show SMILES O=C(Nc1nc(nc2n(Cc3ccccc3)nnc12)-c1ccccc1)c1ccco1
Show InChI InChI=1S/C22H16N6O2/c29-22(17-12-7-13-30-17)25-20-18-21(24-19(23-20)16-10-5-2-6-11-16)28(27-26-18)14-15-8-3-1-4-9-15/h1-13H,14H2,(H,23,24,25,29)
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3.05E+3n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting


Bioorg Med Chem 17: 1817-30 (2009)


Article DOI: 10.1016/j.bmc.2009.01.060
BindingDB Entry DOI: 10.7270/Q2JD4WPZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50276869
PNG
(CHEMBL462104 | N-(3-benzyl-5-phenyl-3H-[1,2,3]tria...)
Show SMILES Fc1ccccc1C(=O)Nc1nc(nc2n(Cc3ccccc3)nnc12)-c1ccccc1
Show InChI InChI=1S/C24H17FN6O/c25-19-14-8-7-13-18(19)24(32)28-22-20-23(27-21(26-22)17-11-5-2-6-12-17)31(30-29-20)15-16-9-3-1-4-10-16/h1-14H,15H2,(H,26,27,28,32)
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5.30E+3n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting


Bioorg Med Chem 17: 1817-30 (2009)


Article DOI: 10.1016/j.bmc.2009.01.060
BindingDB Entry DOI: 10.7270/Q2JD4WPZ
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(BOVINE)
BDBM50412194
PNG
(CHEMBL455382)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc(nc2n(Cc3ccccc3F)nnc12)-c1ccccc1
Show InChI InChI=1S/C25H19FN6O2/c1-34-19-13-11-17(12-14-19)25(33)29-23-21-24(28-22(27-23)16-7-3-2-4-8-16)32(31-30-21)15-18-9-5-6-10-20(18)26/h2-14H,15H2,1H3,(H,27,28,29,33)
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2.19E+7n/an/an/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Binding affinity to bovine adenosine A1 receptor


Eur J Med Chem 43: 114-21 (2008)


Article DOI: 10.1016/j.ejmech.2007.02.009
BindingDB Entry DOI: 10.7270/Q2WW7JWK
More data for this
Ligand-Target Pair