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8 similar compounds to monomer 50316997

Compile data set for download or QSAR
Wt: 403.4
BDBM50316998
Wt: 400.4
BDBM50316999
Wt: 418.4
BDBM50317000
Wt: 399.4
BDBM50317001
Wt: 399.4
BDBM50317002
Wt: 387.4
BDBM50317003
Wt: 371.4
BDBM50317004
Wt: 389.4
BDBM50317005

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 50316998,50316999,50317000,50317001,50317002,50317003,50317004,50317005   
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))
BDBM50317003
PNG
(2-amino-8-((morpholinoamino)methyl)-4-phenyl-5H-in...)
Show SMILES Nc1nc2-c3cc(CNN4CCOCC4)ccc3C(=O)c2c(n1)-c1ccccc1
Show InChI InChI=1S/C22H21N5O2/c23-22-25-19(15-4-2-1-3-5-15)18-20(26-22)17-12-14(6-7-16(17)21(18)28)13-24-27-8-10-29-11-9-27/h1-7,12,24H,8-11,13H2,(H2,23,25,26)
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1n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor


Bioorg Med Chem Lett 20: 2864-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.042
BindingDB Entry DOI: 10.7270/Q2GB246H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50317003
PNG
(2-amino-8-((morpholinoamino)methyl)-4-phenyl-5H-in...)
Show SMILES Nc1nc2-c3cc(CNN4CCOCC4)ccc3C(=O)c2c(n1)-c1ccccc1
Show InChI InChI=1S/C22H21N5O2/c23-22-25-19(15-4-2-1-3-5-15)18-20(26-22)17-12-14(6-7-16(17)21(18)28)13-24-27-8-10-29-11-9-27/h1-7,12,24H,8-11,13H2,(H2,23,25,26)
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1.80n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor


Bioorg Med Chem Lett 20: 2864-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.042
BindingDB Entry DOI: 10.7270/Q2GB246H
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50317004
PNG
(2-amino-4-phenyl-8-((pyrrolidin-1-ylamino)methyl)-...)
Show SMILES Nc1nc2-c3cc(CNN4CCCC4)ccc3C(=O)c2c(n1)-c1ccccc1
Show InChI InChI=1S/C22H21N5O/c23-22-25-19(15-6-2-1-3-7-15)18-20(26-22)17-12-14(8-9-16(17)21(18)28)13-24-27-10-4-5-11-27/h1-3,6-9,12,24H,4-5,10-11,13H2,(H2,23,25,26)
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4.10n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor


Bioorg Med Chem Lett 20: 2864-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.042
BindingDB Entry DOI: 10.7270/Q2GB246H
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50317002
PNG
(2-amino-8-((4-oxopiperidin-1-ylamino)methyl)-4-phe...)
Show SMILES Nc1nc2-c3cc(CNN4CCC(=O)CC4)ccc3C(=O)c2c(n1)-c1ccccc1
Show InChI InChI=1S/C23H21N5O2/c24-23-26-20(15-4-2-1-3-5-15)19-21(27-23)18-12-14(6-7-17(18)22(19)30)13-25-28-10-8-16(29)9-11-28/h1-7,12,25H,8-11,13H2,(H2,24,26,27)
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5.90n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor


Bioorg Med Chem Lett 20: 2864-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.042
BindingDB Entry DOI: 10.7270/Q2GB246H
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50316999
PNG
(2-amino-8-((4-methylpiperazin-1-ylamino)methyl)-4-...)
Show SMILES CN1CCN(CC1)NCc1ccc2C(=O)c3c(nc(N)nc3-c3ccccc3)-c2c1
Show InChI InChI=1S/C23H24N6O/c1-28-9-11-29(12-10-28)25-14-15-7-8-17-18(13-15)21-19(22(17)30)20(26-23(24)27-21)16-5-3-2-4-6-16/h2-8,13,25H,9-12,14H2,1H3,(H2,24,26,27)
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9.30n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor


Bioorg Med Chem Lett 20: 2864-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.042
BindingDB Entry DOI: 10.7270/Q2GB246H
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50316998
PNG
(2-amino-4-(4-fluorophenyl)-8-((piperidin-1-ylamino...)
Show SMILES Nc1nc2-c3cc(CNN4CCCCC4)ccc3C(=O)c2c(n1)-c1ccc(F)cc1
Show InChI InChI=1S/C23H22FN5O/c24-16-7-5-15(6-8-16)20-19-21(28-23(25)27-20)18-12-14(4-9-17(18)22(19)30)13-26-29-10-2-1-3-11-29/h4-9,12,26H,1-3,10-11,13H2,(H2,25,27,28)
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9.90n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor


Bioorg Med Chem Lett 20: 2864-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.042
BindingDB Entry DOI: 10.7270/Q2GB246H
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50317005
PNG
(2-amino-4-(4-fluorophenyl)-8-((pyrrolidin-1-ylamin...)
Show SMILES Nc1nc2-c3cc(CNN4CCCC4)ccc3C(=O)c2c(n1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H20FN5O/c23-15-6-4-14(5-7-15)19-18-20(27-22(24)26-19)17-11-13(3-8-16(17)21(18)29)12-25-28-9-1-2-10-28/h3-8,11,25H,1-2,9-10,12H2,(H2,24,26,27)
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12.8n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor


Bioorg Med Chem Lett 20: 2864-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.042
BindingDB Entry DOI: 10.7270/Q2GB246H
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50317001
PNG
(2-amino-8-((azepan-1-ylamino)methyl)-4-phenyl-5H-i...)
Show SMILES Nc1nc2-c3cc(CNN4CCCCCC4)ccc3C(=O)c2c(n1)-c1ccccc1
Show InChI InChI=1S/C24H25N5O/c25-24-27-21(17-8-4-3-5-9-17)20-22(28-24)19-14-16(10-11-18(19)23(20)30)15-26-29-12-6-1-2-7-13-29/h3-5,8-11,14,26H,1-2,6-7,12-13,15H2,(H2,25,27,28)
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12.9n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor


Bioorg Med Chem Lett 20: 2864-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.042
BindingDB Entry DOI: 10.7270/Q2GB246H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50317004
PNG
(2-amino-4-phenyl-8-((pyrrolidin-1-ylamino)methyl)-...)
Show SMILES Nc1nc2-c3cc(CNN4CCCC4)ccc3C(=O)c2c(n1)-c1ccccc1
Show InChI InChI=1S/C22H21N5O/c23-22-25-19(15-6-2-1-3-7-15)18-20(26-22)17-12-14(8-9-16(17)21(18)28)13-24-27-10-4-5-11-27/h1-3,6-9,12,24H,4-5,10-11,13H2,(H2,23,25,26)
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17n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor


Bioorg Med Chem Lett 20: 2864-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.042
BindingDB Entry DOI: 10.7270/Q2GB246H
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50317000
PNG
(2-amino-4-(4-fluorophenyl)-8-((4-methylpiperazin-1...)
Show SMILES CN1CCN(CC1)NCc1ccc2C(=O)c3c(nc(N)nc3-c3ccc(F)cc3)-c2c1
Show InChI InChI=1S/C23H23FN6O/c1-29-8-10-30(11-9-29)26-13-14-2-7-17-18(12-14)21-19(22(17)31)20(27-23(25)28-21)15-3-5-16(24)6-4-15/h2-7,12,26H,8-11,13H2,1H3,(H2,25,27,28)
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29.8n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor


Bioorg Med Chem Lett 20: 2864-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.042
BindingDB Entry DOI: 10.7270/Q2GB246H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50317005
PNG
(2-amino-4-(4-fluorophenyl)-8-((pyrrolidin-1-ylamin...)
Show SMILES Nc1nc2-c3cc(CNN4CCCC4)ccc3C(=O)c2c(n1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H20FN5O/c23-15-6-4-14(5-7-15)19-18-20(27-22(24)26-19)17-11-13(3-8-16(17)21(18)29)12-25-28-9-1-2-10-28/h3-8,11,25H,1-2,9-10,12H2,(H2,24,26,27)
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66.2n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor


Bioorg Med Chem Lett 20: 2864-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.042
BindingDB Entry DOI: 10.7270/Q2GB246H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50317002
PNG
(2-amino-8-((4-oxopiperidin-1-ylamino)methyl)-4-phe...)
Show SMILES Nc1nc2-c3cc(CNN4CCC(=O)CC4)ccc3C(=O)c2c(n1)-c1ccccc1
Show InChI InChI=1S/C23H21N5O2/c24-23-26-20(15-4-2-1-3-5-15)19-21(27-23)18-12-14(6-7-17(18)22(19)30)13-25-28-10-8-16(29)9-11-28/h1-7,12,25H,8-11,13H2,(H2,24,26,27)
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73n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor


Bioorg Med Chem Lett 20: 2864-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.042
BindingDB Entry DOI: 10.7270/Q2GB246H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50316999
PNG
(2-amino-8-((4-methylpiperazin-1-ylamino)methyl)-4-...)
Show SMILES CN1CCN(CC1)NCc1ccc2C(=O)c3c(nc(N)nc3-c3ccccc3)-c2c1
Show InChI InChI=1S/C23H24N6O/c1-28-9-11-29(12-10-28)25-14-15-7-8-17-18(13-15)21-19(22(17)30)20(26-23(24)27-21)16-5-3-2-4-6-16/h2-8,13,25H,9-12,14H2,1H3,(H2,24,26,27)
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86.2n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor


Bioorg Med Chem Lett 20: 2864-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.042
BindingDB Entry DOI: 10.7270/Q2GB246H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50316998
PNG
(2-amino-4-(4-fluorophenyl)-8-((piperidin-1-ylamino...)
Show SMILES Nc1nc2-c3cc(CNN4CCCCC4)ccc3C(=O)c2c(n1)-c1ccc(F)cc1
Show InChI InChI=1S/C23H22FN5O/c24-16-7-5-15(6-8-16)20-19-21(28-23(25)27-20)18-12-14(4-9-17(18)22(19)30)13-26-29-10-2-1-3-11-29/h4-9,12,26H,1-3,10-11,13H2,(H2,25,27,28)
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95.7n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor


Bioorg Med Chem Lett 20: 2864-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.042
BindingDB Entry DOI: 10.7270/Q2GB246H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50317001
PNG
(2-amino-8-((azepan-1-ylamino)methyl)-4-phenyl-5H-i...)
Show SMILES Nc1nc2-c3cc(CNN4CCCCCC4)ccc3C(=O)c2c(n1)-c1ccccc1
Show InChI InChI=1S/C24H25N5O/c25-24-27-21(17-8-4-3-5-9-17)20-22(28-24)19-14-16(10-11-18(19)23(20)30)15-26-29-12-6-1-2-7-13-29/h3-5,8-11,14,26H,1-2,6-7,12-13,15H2,(H2,25,27,28)
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114n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor


Bioorg Med Chem Lett 20: 2864-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.042
BindingDB Entry DOI: 10.7270/Q2GB246H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50317000
PNG
(2-amino-4-(4-fluorophenyl)-8-((4-methylpiperazin-1...)
Show SMILES CN1CCN(CC1)NCc1ccc2C(=O)c3c(nc(N)nc3-c3ccc(F)cc3)-c2c1
Show InChI InChI=1S/C23H23FN6O/c1-29-8-10-30(11-9-29)26-13-14-2-7-17-18(12-14)21-19(22(17)31)20(27-23(25)28-21)15-3-5-16(24)6-4-15/h2-7,12,26H,8-11,13H2,1H3,(H2,25,27,28)
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225n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor


Bioorg Med Chem Lett 20: 2864-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.042
BindingDB Entry DOI: 10.7270/Q2GB246H
More data for this
Ligand-Target Pair