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8 similar compounds to monomer 50316899

Compile data set for download or QSAR
Wt: 385.4
BDBM50316868
Wt: 373.4
BDBM50316891
Wt: 401.4
BDBM50316894
Wt: 449.5
BDBM50316895
Wt: 413.5
BDBM50316897
Wt: 358.3
BDBM50316898
Wt: 385.4
BDBM50316900
Wt: 411.4
BDBM50316901

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 50316868,50316891,50316894,50316895,50316897,50316898,50316900,50316901   
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))
BDBM50316898
PNG
(2-amino-8-morpholino-4-phenyl-5H-indeno[1,2-d]pyri...)
Show SMILES Nc1nc2-c3cc(ccc3C(=O)c2c(n1)-c1ccccc1)N1CCOCC1
Show InChI InChI=1S/C21H18N4O2/c22-21-23-18(13-4-2-1-3-5-13)17-19(24-21)16-12-14(6-7-15(16)20(17)26)25-8-10-27-11-9-25/h1-7,12H,8-11H2,(H2,22,23,24)
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2.90n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonistic activity at adenosine A2A receptor


Bioorg Med Chem Lett 20: 2868-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.024
BindingDB Entry DOI: 10.7270/Q27S7NXB
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50316895
PNG
(2-Amino-8-[2-(1,1-dioxo-1lambda*6*-thiomorpholin-4...)
Show SMILES Nc1nc2-c3cc(NCCN4CCS(=O)(=O)CC4)ccc3C(=O)c2c(n1)-c1ccccc1
Show InChI InChI=1S/C23H23N5O3S/c24-23-26-20(15-4-2-1-3-5-15)19-21(27-23)18-14-16(6-7-17(18)22(19)29)25-8-9-28-10-12-32(30,31)13-11-28/h1-7,14,25H,8-13H2,(H2,24,26,27)
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3.10n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonistic activity at adenosine A2A receptor


Bioorg Med Chem Lett 20: 2868-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.024
BindingDB Entry DOI: 10.7270/Q27S7NXB
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50316894
PNG
(2-amino-8-(2-morpholinoethylamino)-4-phenyl-5H-ind...)
Show SMILES Nc1nc2-c3cc(NCCN4CCOCC4)ccc3C(=O)c2c(n1)-c1ccccc1
Show InChI InChI=1S/C23H23N5O2/c24-23-26-20(15-4-2-1-3-5-15)19-21(27-23)18-14-16(6-7-17(18)22(19)29)25-8-9-28-10-12-30-13-11-28/h1-7,14,25H,8-13H2,(H2,24,26,27)
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4.40n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonistic activity at adenosine A2A receptor


Bioorg Med Chem Lett 20: 2868-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.024
BindingDB Entry DOI: 10.7270/Q27S7NXB
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50316894
PNG
(2-amino-8-(2-morpholinoethylamino)-4-phenyl-5H-ind...)
Show SMILES Nc1nc2-c3cc(NCCN4CCOCC4)ccc3C(=O)c2c(n1)-c1ccccc1
Show InChI InChI=1S/C23H23N5O2/c24-23-26-20(15-4-2-1-3-5-15)19-21(27-23)18-14-16(6-7-17(18)22(19)29)25-8-9-28-10-12-30-13-11-28/h1-7,14,25H,8-13H2,(H2,24,26,27)
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4.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant adenosine receptor A2a by cAMP assay


J Med Chem 57: 3623-50 (2014)


Article DOI: 10.1021/jm4011669
BindingDB Entry DOI: 10.7270/Q28P621J
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50316891
PNG
(2-amino-8-((2-(dimethylamino)ethyl)(methyl)amino)-...)
Show SMILES CN(C)CCN(C)c1ccc2C(=O)c3c(nc(N)nc3-c3ccccc3)-c2c1
Show InChI InChI=1S/C22H23N5O/c1-26(2)11-12-27(3)15-9-10-16-17(13-15)20-18(21(16)28)19(24-22(23)25-20)14-7-5-4-6-8-14/h4-10,13H,11-12H2,1-3H3,(H2,23,24,25)
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4.70n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonistic activity at adenosine A2A receptor


Bioorg Med Chem Lett 20: 2868-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.024
BindingDB Entry DOI: 10.7270/Q27S7NXB
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50316897
PNG
(2-amino-8-((1-ethylpiperidin-4-yl)(methyl)amino)-4...)
Show SMILES CCN1CCC(CC1)N(C)c1ccc2C(=O)c3c(nc(N)nc3-c3ccccc3)-c2c1
Show InChI InChI=1S/C25H27N5O/c1-3-30-13-11-17(12-14-30)29(2)18-9-10-19-20(15-18)23-21(24(19)31)22(27-25(26)28-23)16-7-5-4-6-8-16/h4-10,15,17H,3,11-14H2,1-2H3,(H2,26,27,28)
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4.90n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonistic activity at adenosine A2A receptor


Bioorg Med Chem Lett 20: 2868-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.024
BindingDB Entry DOI: 10.7270/Q27S7NXB
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50316868
PNG
(2-amino-8-(4-methyl-1,4-diazepan-1-yl)-4-phenyl-5H...)
Show SMILES CN1CCCN(CC1)c1ccc2C(=O)c3c(nc(N)nc3-c3ccccc3)-c2c1
Show InChI InChI=1S/C23H23N5O/c1-27-10-5-11-28(13-12-27)16-8-9-17-18(14-16)21-19(22(17)29)20(25-23(24)26-21)15-6-3-2-4-7-15/h2-4,6-9,14H,5,10-13H2,1H3,(H2,24,25,26)
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10n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonistic activity at adenosine A2A receptor


Bioorg Med Chem Lett 20: 2868-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.024
BindingDB Entry DOI: 10.7270/Q27S7NXB
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50316900
PNG
(2-amino-8-(4-ethylpiperazin-1-yl)-4-phenyl-5H-inde...)
Show SMILES CCN1CCN(CC1)c1ccc2C(=O)c3c(nc(N)nc3-c3ccccc3)-c2c1
Show InChI InChI=1S/C23H23N5O/c1-2-27-10-12-28(13-11-27)16-8-9-17-18(14-16)21-19(22(17)29)20(25-23(24)26-21)15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3,(H2,24,25,26)
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11.4n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonistic activity at adenosine A2A receptor


Bioorg Med Chem Lett 20: 2868-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.024
BindingDB Entry DOI: 10.7270/Q27S7NXB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50316897
PNG
(2-amino-8-((1-ethylpiperidin-4-yl)(methyl)amino)-4...)
Show SMILES CCN1CCC(CC1)N(C)c1ccc2C(=O)c3c(nc(N)nc3-c3ccccc3)-c2c1
Show InChI InChI=1S/C25H27N5O/c1-3-30-13-11-17(12-14-30)29(2)18-9-10-19-20(15-18)23-21(24(19)31)22(27-25(26)28-23)16-7-5-4-6-8-16/h4-10,15,17H,3,11-14H2,1-2H3,(H2,26,27,28)
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16.4n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonistic activity at adenosine A1 receptor


Bioorg Med Chem Lett 20: 2868-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.024
BindingDB Entry DOI: 10.7270/Q27S7NXB
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50316901
PNG
(2-amino-8-(4-(cyclopropylmethyl)piperazin-1-yl)-4-...)
Show SMILES Nc1nc2-c3cc(ccc3C(=O)c2c(n1)-c1ccccc1)N1CCN(CC2CC2)CC1
Show InChI InChI=1S/C25H25N5O/c26-25-27-22(17-4-2-1-3-5-17)21-23(28-25)20-14-18(8-9-19(20)24(21)31)30-12-10-29(11-13-30)15-16-6-7-16/h1-5,8-9,14,16H,6-7,10-13,15H2,(H2,26,27,28)
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23.2n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonistic activity at adenosine A2A receptor


Bioorg Med Chem Lett 20: 2868-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.024
BindingDB Entry DOI: 10.7270/Q27S7NXB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50316898
PNG
(2-amino-8-morpholino-4-phenyl-5H-indeno[1,2-d]pyri...)
Show SMILES Nc1nc2-c3cc(ccc3C(=O)c2c(n1)-c1ccccc1)N1CCOCC1
Show InChI InChI=1S/C21H18N4O2/c22-21-23-18(13-4-2-1-3-5-13)17-19(24-21)16-12-14(6-7-15(16)20(17)26)25-8-10-27-11-9-25/h1-7,12H,8-11H2,(H2,22,23,24)
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32.4n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonistic activity at adenosine A1 receptor


Bioorg Med Chem Lett 20: 2868-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.024
BindingDB Entry DOI: 10.7270/Q27S7NXB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50316894
PNG
(2-amino-8-(2-morpholinoethylamino)-4-phenyl-5H-ind...)
Show SMILES Nc1nc2-c3cc(NCCN4CCOCC4)ccc3C(=O)c2c(n1)-c1ccccc1
Show InChI InChI=1S/C23H23N5O2/c24-23-26-20(15-4-2-1-3-5-15)19-21(27-23)18-14-16(6-7-17(18)22(19)29)25-8-9-28-10-12-30-13-11-28/h1-7,14,25H,8-13H2,(H2,24,26,27)
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32.7n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonistic activity at adenosine A1 receptor


Bioorg Med Chem Lett 20: 2868-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.024
BindingDB Entry DOI: 10.7270/Q27S7NXB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50316894
PNG
(2-amino-8-(2-morpholinoethylamino)-4-phenyl-5H-ind...)
Show SMILES Nc1nc2-c3cc(NCCN4CCOCC4)ccc3C(=O)c2c(n1)-c1ccccc1
Show InChI InChI=1S/C23H23N5O2/c24-23-26-20(15-4-2-1-3-5-15)19-21(27-23)18-14-16(6-7-17(18)22(19)29)25-8-9-28-10-12-30-13-11-28/h1-7,14,25H,8-13H2,(H2,24,26,27)
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33n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant adenosine A1 receptor by cAMP assay


J Med Chem 57: 3623-50 (2014)


Article DOI: 10.1021/jm4011669
BindingDB Entry DOI: 10.7270/Q28P621J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50316895
PNG
(2-Amino-8-[2-(1,1-dioxo-1lambda*6*-thiomorpholin-4...)
Show SMILES Nc1nc2-c3cc(NCCN4CCS(=O)(=O)CC4)ccc3C(=O)c2c(n1)-c1ccccc1
Show InChI InChI=1S/C23H23N5O3S/c24-23-26-20(15-4-2-1-3-5-15)19-21(27-23)18-14-16(6-7-17(18)22(19)29)25-8-9-28-10-12-32(30,31)13-11-28/h1-7,14,25H,8-13H2,(H2,24,26,27)
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46.7n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonistic activity at adenosine A1 receptor


Bioorg Med Chem Lett 20: 2868-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.024
BindingDB Entry DOI: 10.7270/Q27S7NXB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50316891
PNG
(2-amino-8-((2-(dimethylamino)ethyl)(methyl)amino)-...)
Show SMILES CN(C)CCN(C)c1ccc2C(=O)c3c(nc(N)nc3-c3ccccc3)-c2c1
Show InChI InChI=1S/C22H23N5O/c1-26(2)11-12-27(3)15-9-10-16-17(13-15)20-18(21(16)28)19(24-22(23)25-20)14-7-5-4-6-8-14/h4-10,13H,11-12H2,1-3H3,(H2,23,24,25)
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57.3n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonistic activity at adenosine A1 receptor


Bioorg Med Chem Lett 20: 2868-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.024
BindingDB Entry DOI: 10.7270/Q27S7NXB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50316868
PNG
(2-amino-8-(4-methyl-1,4-diazepan-1-yl)-4-phenyl-5H...)
Show SMILES CN1CCCN(CC1)c1ccc2C(=O)c3c(nc(N)nc3-c3ccccc3)-c2c1
Show InChI InChI=1S/C23H23N5O/c1-27-10-5-11-28(13-12-27)16-8-9-17-18(14-16)21-19(22(17)29)20(25-23(24)26-21)15-6-3-2-4-7-15/h2-4,6-9,14H,5,10-13H2,1H3,(H2,24,25,26)
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137n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonistic activity at adenosine A1 receptor


Bioorg Med Chem Lett 20: 2868-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.024
BindingDB Entry DOI: 10.7270/Q27S7NXB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50316901
PNG
(2-amino-8-(4-(cyclopropylmethyl)piperazin-1-yl)-4-...)
Show SMILES Nc1nc2-c3cc(ccc3C(=O)c2c(n1)-c1ccccc1)N1CCN(CC2CC2)CC1
Show InChI InChI=1S/C25H25N5O/c26-25-27-22(17-4-2-1-3-5-17)21-23(28-25)20-14-18(8-9-19(20)24(21)31)30-12-10-29(11-13-30)15-16-6-7-16/h1-5,8-9,14,16H,6-7,10-13,15H2,(H2,26,27,28)
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253n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonistic activity at adenosine A1 receptor


Bioorg Med Chem Lett 20: 2868-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.024
BindingDB Entry DOI: 10.7270/Q27S7NXB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50316900
PNG
(2-amino-8-(4-ethylpiperazin-1-yl)-4-phenyl-5H-inde...)
Show SMILES CCN1CCN(CC1)c1ccc2C(=O)c3c(nc(N)nc3-c3ccccc3)-c2c1
Show InChI InChI=1S/C23H23N5O/c1-2-27-10-12-28(13-11-27)16-8-9-17-18(14-16)21-19(22(17)29)20(25-23(24)26-21)15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3,(H2,24,25,26)
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256n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonistic activity at adenosine A1 receptor


Bioorg Med Chem Lett 20: 2868-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.024
BindingDB Entry DOI: 10.7270/Q27S7NXB
More data for this
Ligand-Target Pair