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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50038101   
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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50218528
PNG
(3-(4-((benzyl(ethyl)amino)methyl)phenyl)-6,7-dimet...)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2cc(OC)c(OC)cc2oc1=O
Show InChI InChI=1S/C27H27NO4/c1-4-28(17-19-8-6-5-7-9-19)18-20-10-12-21(13-11-20)23-14-22-15-25(30-2)26(31-3)16-24(22)32-27(23)29/h5-16H,4,17-18H2,1-3H3
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n/an/a 18n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman method


Bioorg Med Chem Lett 18: 423-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.09.100
BindingDB Entry DOI: 10.7270/Q2FN171X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10949
PNG
(3-(4-{[Benzyl(methyl)amino]methyl}-phenyl)-6,7-dim...)
Show SMILES COc1cc2cc(-c3ccc(CN(C)Cc4ccccc4)cc3)c(=O)oc2cc1OC
Show InChI InChI=1S/C26H25NO4/c1-27(16-18-7-5-4-6-8-18)17-19-9-11-20(12-10-19)22-13-21-14-24(29-2)25(30-3)15-23(21)31-26(22)28/h4-15H,16-17H2,1-3H3
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n/an/a 45n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman method


Bioorg Med Chem Lett 18: 423-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.09.100
BindingDB Entry DOI: 10.7270/Q2FN171X
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50371473
PNG
(CHEMBL239046)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2cc(OCCNC(=O)\C=C\c3cc(F)cc(F)c3)ccc2oc1=O
Show InChI InChI=1S/C36H32F2N2O4/c1-2-40(23-25-6-4-3-5-7-25)24-26-8-11-28(12-9-26)33-21-29-20-32(13-14-34(29)44-36(33)42)43-17-16-39-35(41)15-10-27-18-30(37)22-31(38)19-27/h3-15,18-22H,2,16-17,23-24H2,1H3,(H,39,41)/b15-10+
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n/an/a 99n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by spectrofluorimetric method


Bioorg Med Chem Lett 18: 423-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.09.100
BindingDB Entry DOI: 10.7270/Q2FN171X
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50371474
PNG
(CHEMBL271710)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2ccc(OCCNC(=O)CCc3ccc(F)c(F)c3)cc2oc1=O
Show InChI InChI=1S/C36H34F2N2O4/c1-2-40(23-26-6-4-3-5-7-26)24-27-8-12-28(13-9-27)31-21-29-14-15-30(22-34(29)44-36(31)42)43-19-18-39-35(41)17-11-25-10-16-32(37)33(38)20-25/h3-10,12-16,20-22H,2,11,17-19,23-24H2,1H3,(H,39,41)
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n/an/a 114n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by spectrofluorimetric method


Bioorg Med Chem Lett 18: 423-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.09.100
BindingDB Entry DOI: 10.7270/Q2FN171X
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50371476
PNG
(CHEMBL248922)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2cc(OCCNC(=O)CCc3ccc(F)c(F)c3)ccc2oc1=O
Show InChI InChI=1S/C36H34F2N2O4/c1-2-40(23-26-6-4-3-5-7-26)24-27-8-12-28(13-9-27)31-22-29-21-30(14-16-34(29)44-36(31)42)43-19-18-39-35(41)17-11-25-10-15-32(37)33(38)20-25/h3-10,12-16,20-22H,2,11,17-19,23-24H2,1H3,(H,39,41)
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n/an/a 116n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by spectrofluorimetric method


Bioorg Med Chem Lett 18: 423-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.09.100
BindingDB Entry DOI: 10.7270/Q2FN171X
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50371472
PNG
(CHEMBL271709)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2ccc(OCCNC(=O)\C=C\c3cc(F)cc(F)c3)cc2oc1=O
Show InChI InChI=1S/C36H32F2N2O4/c1-2-40(23-25-6-4-3-5-7-25)24-26-8-11-28(12-9-26)33-20-29-13-14-32(22-34(29)44-36(33)42)43-17-16-39-35(41)15-10-27-18-30(37)21-31(38)19-27/h3-15,18-22H,2,16-17,23-24H2,1H3,(H,39,41)/b15-10+
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n/an/a 121n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by spectrofluorimetric method


Bioorg Med Chem Lett 18: 423-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.09.100
BindingDB Entry DOI: 10.7270/Q2FN171X
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50371471
PNG
(CHEMBL407904)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2cc(OCCNC(=O)\C=C\c3ccc(Cl)c(Cl)c3)ccc2oc1=O
Show InChI InChI=1S/C36H32Cl2N2O4/c1-2-40(23-26-6-4-3-5-7-26)24-27-8-12-28(13-9-27)31-22-29-21-30(14-16-34(29)44-36(31)42)43-19-18-39-35(41)17-11-25-10-15-32(37)33(38)20-25/h3-17,20-22H,2,18-19,23-24H2,1H3,(H,39,41)/b17-11+
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n/an/a 133n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by spectrofluorimetric method


Bioorg Med Chem Lett 18: 423-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.09.100
BindingDB Entry DOI: 10.7270/Q2FN171X
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50371477
PNG
(CHEMBL272700)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2cc(OCCNC(=O)Cc3cc(F)cc(F)c3)ccc2oc1=O
Show InChI InChI=1S/C35H32F2N2O4/c1-2-39(22-24-6-4-3-5-7-24)23-25-8-10-27(11-9-25)32-20-28-19-31(12-13-33(28)43-35(32)41)42-15-14-38-34(40)18-26-16-29(36)21-30(37)17-26/h3-13,16-17,19-21H,2,14-15,18,22-23H2,1H3,(H,38,40)
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n/an/a 149n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by spectrofluorimetric method


Bioorg Med Chem Lett 18: 423-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.09.100
BindingDB Entry DOI: 10.7270/Q2FN171X
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50371475
PNG
(CHEMBL26125)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2ccc(OCCNC(=O)Cc3cc(F)cc(F)c3)cc2oc1=O
Show InChI InChI=1S/C35H32F2N2O4/c1-2-39(22-24-6-4-3-5-7-24)23-25-8-10-27(11-9-25)32-19-28-12-13-31(21-33(28)43-35(32)41)42-15-14-38-34(40)18-26-16-29(36)20-30(37)17-26/h3-13,16-17,19-21H,2,14-15,18,22-23H2,1H3,(H,38,40)
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n/an/a 150n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by spectrofluorimetric method


Bioorg Med Chem Lett 18: 423-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.09.100
BindingDB Entry DOI: 10.7270/Q2FN171X
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50371470
PNG
(CHEMBL270248)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2ccc(OCCNC(=O)\C=C\c3ccc(Cl)c(Cl)c3)cc2oc1=O
Show InChI InChI=1S/C36H32Cl2N2O4/c1-2-40(23-26-6-4-3-5-7-26)24-27-8-12-28(13-9-27)31-21-29-14-15-30(22-34(29)44-36(31)42)43-19-18-39-35(41)17-11-25-10-16-32(37)33(38)20-25/h3-17,20-22H,2,18-19,23-24H2,1H3,(H,39,41)/b17-11+
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n/an/a 151n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by spectrofluorimetric method


Bioorg Med Chem Lett 18: 423-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.09.100
BindingDB Entry DOI: 10.7270/Q2FN171X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50371475
PNG
(CHEMBL26125)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2ccc(OCCNC(=O)Cc3cc(F)cc(F)c3)cc2oc1=O
Show InChI InChI=1S/C35H32F2N2O4/c1-2-39(22-24-6-4-3-5-7-24)23-25-8-10-27(11-9-25)32-19-28-12-13-31(21-33(28)43-35(32)41)42-15-14-38-34(40)18-26-16-29(36)20-30(37)17-26/h3-13,16-17,19-21H,2,14-15,18,22-23H2,1H3,(H,38,40)
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n/an/a 181n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman method


Bioorg Med Chem Lett 18: 423-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.09.100
BindingDB Entry DOI: 10.7270/Q2FN171X
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50218528
PNG
(3-(4-((benzyl(ethyl)amino)methyl)phenyl)-6,7-dimet...)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2cc(OC)c(OC)cc2oc1=O
Show InChI InChI=1S/C27H27NO4/c1-4-28(17-19-8-6-5-7-9-19)18-20-10-12-21(13-11-20)23-14-22-15-25(30-2)26(31-3)16-24(22)32-27(23)29/h5-16H,4,17-18H2,1-3H3
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n/an/a 238n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by spectrofluorimetric method


Bioorg Med Chem Lett 18: 423-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.09.100
BindingDB Entry DOI: 10.7270/Q2FN171X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50371474
PNG
(CHEMBL271710)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2ccc(OCCNC(=O)CCc3ccc(F)c(F)c3)cc2oc1=O
Show InChI InChI=1S/C36H34F2N2O4/c1-2-40(23-26-6-4-3-5-7-26)24-27-8-12-28(13-9-27)31-21-29-14-15-30(22-34(29)44-36(31)42)43-19-18-39-35(41)17-11-25-10-16-32(37)33(38)20-25/h3-10,12-16,20-22H,2,11,17-19,23-24H2,1H3,(H,39,41)
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n/an/a 327n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman method


Bioorg Med Chem Lett 18: 423-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.09.100
BindingDB Entry DOI: 10.7270/Q2FN171X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50371477
PNG
(CHEMBL272700)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2cc(OCCNC(=O)Cc3cc(F)cc(F)c3)ccc2oc1=O
Show InChI InChI=1S/C35H32F2N2O4/c1-2-39(22-24-6-4-3-5-7-24)23-25-8-10-27(11-9-25)32-20-28-19-31(12-13-33(28)43-35(32)41)42-15-14-38-34(40)18-26-16-29(36)21-30(37)17-26/h3-13,16-17,19-21H,2,14-15,18,22-23H2,1H3,(H,38,40)
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n/an/a 551n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman method


Bioorg Med Chem Lett 18: 423-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.09.100
BindingDB Entry DOI: 10.7270/Q2FN171X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50371476
PNG
(CHEMBL248922)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2cc(OCCNC(=O)CCc3ccc(F)c(F)c3)ccc2oc1=O
Show InChI InChI=1S/C36H34F2N2O4/c1-2-40(23-26-6-4-3-5-7-26)24-27-8-12-28(13-9-27)31-22-29-21-30(14-16-34(29)44-36(31)42)43-19-18-39-35(41)17-11-25-10-15-32(37)33(38)20-25/h3-10,12-16,20-22H,2,11,17-19,23-24H2,1H3,(H,39,41)
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n/an/a 2.77E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman method


Bioorg Med Chem Lett 18: 423-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.09.100
BindingDB Entry DOI: 10.7270/Q2FN171X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50371470
PNG
(CHEMBL270248)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2ccc(OCCNC(=O)\C=C\c3ccc(Cl)c(Cl)c3)cc2oc1=O
Show InChI InChI=1S/C36H32Cl2N2O4/c1-2-40(23-26-6-4-3-5-7-26)24-27-8-12-28(13-9-27)31-21-29-14-15-30(22-34(29)44-36(31)42)43-19-18-39-35(41)17-11-25-10-16-32(37)33(38)20-25/h3-17,20-22H,2,18-19,23-24H2,1H3,(H,39,41)/b17-11+
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n/an/a 4.23E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman method


Bioorg Med Chem Lett 18: 423-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.09.100
BindingDB Entry DOI: 10.7270/Q2FN171X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50371472
PNG
(CHEMBL271709)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2ccc(OCCNC(=O)\C=C\c3cc(F)cc(F)c3)cc2oc1=O
Show InChI InChI=1S/C36H32F2N2O4/c1-2-40(23-25-6-4-3-5-7-25)24-26-8-11-28(12-9-26)33-20-29-13-14-32(22-34(29)44-36(33)42)43-17-16-39-35(41)15-10-27-18-30(37)21-31(38)19-27/h3-15,18-22H,2,16-17,23-24H2,1H3,(H,39,41)/b15-10+
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n/an/a 4.57E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman method


Bioorg Med Chem Lett 18: 423-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.09.100
BindingDB Entry DOI: 10.7270/Q2FN171X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50371473
PNG
(CHEMBL239046)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2cc(OCCNC(=O)\C=C\c3cc(F)cc(F)c3)ccc2oc1=O
Show InChI InChI=1S/C36H32F2N2O4/c1-2-40(23-25-6-4-3-5-7-25)24-26-8-11-28(12-9-26)33-21-29-20-32(13-14-34(29)44-36(33)42)43-17-16-39-35(41)15-10-27-18-30(37)22-31(38)19-27/h3-15,18-22H,2,16-17,23-24H2,1H3,(H,39,41)/b15-10+
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n/an/a 7.16E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman method


Bioorg Med Chem Lett 18: 423-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.09.100
BindingDB Entry DOI: 10.7270/Q2FN171X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50371471
PNG
(CHEMBL407904)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2cc(OCCNC(=O)\C=C\c3ccc(Cl)c(Cl)c3)ccc2oc1=O
Show InChI InChI=1S/C36H32Cl2N2O4/c1-2-40(23-26-6-4-3-5-7-26)24-27-8-12-28(13-9-27)31-22-29-21-30(14-16-34(29)44-36(31)42)43-19-18-39-35(41)17-11-25-10-15-32(37)33(38)20-25/h3-17,20-22H,2,18-19,23-24H2,1H3,(H,39,41)/b17-11+
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Article
PubMed
n/an/a 2.67E+5n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman method


Bioorg Med Chem Lett 18: 423-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.09.100
BindingDB Entry DOI: 10.7270/Q2FN171X
More data for this
Ligand-Target Pair