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15 molecules are shown

Wt: 354.4
BDBM26484
Wt: 340.4
BDBM26485
Wt: 374.8
BDBM26486
Wt: 419.2
BDBM26487
Wt: 358.3
BDBM26488
Wt: 370.4
BDBM26489
Wt: 416.4
BDBM26490
Wt: 380.4
BDBM26491
Wt: 368.4
BDBM26495
Wt: 397.4
BDBM26496
Wt: 397.4
BDBM26497
Wt: 368.4
BDBM26498
Wt: 430.5
BDBM26499
Wt: 412.5
BDBM26500
Wt: 412.4
BDBM26501

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 26484,26485,26486,26487,26488,26489,26490,26491,26495,26496,26497,26498,26499,26500,26501   
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
Beta-secretase 1


(Homo sapiens (Human))
BDBM26484
PNG
(N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]pheny...)
Show SMILES Cc1ccc(Nc2cc(ncn2)-c2ccccc2)cc1NS(C)(=O)=O
Show InChI InChI=1S/C18H18N4O2S/c1-13-8-9-15(10-16(13)22-25(2,23)24)21-18-11-17(19-12-20-18)14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20,21)
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PubMed
n/an/a 2.40E+4n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM26501
PNG
(N-(5-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimid...)
Show SMILES Cc1ccc(Nc2cc(ncn2)-c2ccc3OCCOc3c2)cc1NS(C)(=O)=O
Show InChI InChI=1S/C20H20N4O4S/c1-13-3-5-15(10-16(13)24-29(2,25)26)23-20-11-17(21-12-22-20)14-4-6-18-19(9-14)28-8-7-27-18/h3-6,9-12,24H,7-8H2,1-2H3,(H,21,22,23)
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n/an/a 2.10E+4n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26486
PNG
(N-{2-chloro-5-[(6-phenylpyrimidin-4-yl)amino]pheny...)
Show SMILES CS(=O)(=O)Nc1cc(Nc2cc(ncn2)-c2ccccc2)ccc1Cl
Show InChI InChI=1S/C17H15ClN4O2S/c1-25(23,24)22-16-9-13(7-8-14(16)18)21-17-10-15(19-11-20-17)12-5-3-2-4-6-12/h2-11,22H,1H3,(H,19,20,21)
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n/an/a 1.60E+4n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26487
PNG
(N-{2-bromo-5-[(6-phenylpyrimidin-4-yl)amino]phenyl...)
Show SMILES CS(=O)(=O)Nc1cc(Nc2cc(ncn2)-c2ccccc2)ccc1Br
Show InChI InChI=1S/C17H15BrN4O2S/c1-25(23,24)22-16-9-13(7-8-14(16)18)21-17-10-15(19-11-20-17)12-5-3-2-4-6-12/h2-11,22H,1H3,(H,19,20,21)
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n/an/a 3.00E+4n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26488
PNG
(N-{2-fluoro-5-[(6-phenylpyrimidin-4-yl)amino]pheny...)
Show SMILES CS(=O)(=O)Nc1cc(Nc2cc(ncn2)-c2ccccc2)ccc1F
Show InChI InChI=1S/C17H15FN4O2S/c1-25(23,24)22-16-9-13(7-8-14(16)18)21-17-10-15(19-11-20-17)12-5-3-2-4-6-12/h2-11,22H,1H3,(H,19,20,21)
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n/an/a 1.10E+5n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26489
PNG
(N-{2-methoxy-5-[(6-phenylpyrimidin-4-yl)amino]phen...)
Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccccc2)cc1NS(C)(=O)=O
Show InChI InChI=1S/C18H18N4O3S/c1-25-17-9-8-14(10-16(17)22-26(2,23)24)21-18-11-15(19-12-20-18)13-6-4-3-5-7-13/h3-12,22H,1-2H3,(H,19,20,21)
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n/an/a 6.90E+4n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26490
PNG
(N-{2-phenyl-5-[(6-phenylpyrimidin-4-yl)amino]pheny...)
Show SMILES CS(=O)(=O)Nc1cc(Nc2cc(ncn2)-c2ccccc2)ccc1-c1ccccc1
Show InChI InChI=1S/C23H20N4O2S/c1-30(28,29)27-22-14-19(12-13-20(22)17-8-4-2-5-9-17)26-23-15-21(24-16-25-23)18-10-6-3-7-11-18/h2-16,27H,1H3,(H,24,25,26)
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n/an/a>6.00E+5n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26491
PNG
(N-{5-[(6-phenylpyrimidin-4-yl)amino]-2-(prop-2-en-...)
Show SMILES CS(=O)(=O)Nc1cc(Nc2cc(ncn2)-c2ccccc2)ccc1CC=C
Show InChI InChI=1S/C20H20N4O2S/c1-3-7-15-10-11-17(12-19(15)24-27(2,25)26)23-20-13-18(21-14-22-20)16-8-5-4-6-9-16/h3-6,8-14,24H,1,7H2,2H3,(H,21,22,23)
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n/an/a 5.70E+5n/an/an/an/a4.522



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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26495
PNG
(N-methyl-N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)am...)
Show SMILES CN(c1cc(Nc2cc(ncn2)-c2ccccc2)ccc1C)S(C)(=O)=O
Show InChI InChI=1S/C19H20N4O2S/c1-14-9-10-16(11-18(14)23(2)26(3,24)25)22-19-12-17(20-13-21-19)15-7-5-4-6-8-15/h4-13H,1-3H3,(H,20,21,22)
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n/an/a>1.60E+6n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26496
PNG
(N-[5-({6-[2-(dimethylamino)phenyl]pyrimidin-4-yl}a...)
Show SMILES CN(C)c1ccccc1-c1cc(Nc2ccc(C)c(NS(C)(=O)=O)c2)ncn1
Show InChI InChI=1S/C20H23N5O2S/c1-14-9-10-15(11-17(14)24-28(4,26)27)23-20-12-18(21-13-22-20)16-7-5-6-8-19(16)25(2)3/h5-13,24H,1-4H3,(H,21,22,23)
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n/an/a 3.17E+5n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26497
PNG
(N-[5-({6-[4-(dimethylamino)phenyl]pyrimidin-4-yl}a...)
Show SMILES CN(C)c1ccc(cc1)-c1cc(Nc2ccc(C)c(NS(C)(=O)=O)c2)ncn1
Show InChI InChI=1S/C20H23N5O2S/c1-14-5-8-16(11-18(14)24-28(4,26)27)23-20-12-19(21-13-22-20)15-6-9-17(10-7-15)25(2)3/h5-13,24H,1-4H3,(H,21,22,23)
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n/an/a 1.50E+4n/an/an/an/a4.522



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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26498
PNG
(N-(2-methyl-5-{[6-(2-methylphenyl)pyrimidin-4-yl]a...)
Show SMILES Cc1ccc(Nc2cc(ncn2)-c2ccccc2C)cc1NS(C)(=O)=O
Show InChI InChI=1S/C19H20N4O2S/c1-13-6-4-5-7-16(13)18-11-19(21-12-20-18)22-15-9-8-14(2)17(10-15)23-26(3,24)25/h4-12,23H,1-3H3,(H,20,21,22)
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n/an/a 2.19E+5n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26499
PNG
(N-(2-methyl-5-{[6-(4-phenylphenyl)pyrimidin-4-yl]a...)
Show SMILES Cc1ccc(Nc2cc(ncn2)-c2ccc(cc2)-c2ccccc2)cc1NS(C)(=O)=O
Show InChI InChI=1S/C24H22N4O2S/c1-17-8-13-21(14-22(17)28-31(2,29)30)27-24-15-23(25-16-26-24)20-11-9-19(10-12-20)18-6-4-3-5-7-18/h3-16,28H,1-2H3,(H,25,26,27)
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n/an/a 1.90E+4n/an/an/an/a4.522



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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26500
PNG
(N-[5-({6-[4-(3-hydroxypropyl)phenyl]pyrimidin-4-yl...)
Show SMILES Cc1ccc(Nc2cc(ncn2)-c2ccc(CCCO)cc2)cc1NS(C)(=O)=O
Show InChI InChI=1S/C21H24N4O3S/c1-15-5-10-18(12-19(15)25-29(2,27)28)24-21-13-20(22-14-23-21)17-8-6-16(7-9-17)4-3-11-26/h5-10,12-14,25-26H,3-4,11H2,1-2H3,(H,22,23,24)
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n/an/a 3.70E+4n/an/an/an/a4.522



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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26485
PNG
(N-{3-[(6-phenylpyrimidin-4-yl)amino]phenyl}methane...)
Show SMILES CS(=O)(=O)Nc1cccc(Nc2cc(ncn2)-c2ccccc2)c1
Show InChI InChI=1S/C17H16N4O2S/c1-24(22,23)21-15-9-5-8-14(10-15)20-17-11-16(18-12-19-17)13-6-3-2-4-7-13/h2-12,21H,1H3,(H,18,19,20)
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n/an/a 4.00E+5n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair