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Compile Data Set for Download or QSAR

Found 16 hits from Department of Pharmaceutical Sciences-Alma Mater Studiorum-Bologna University   
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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50342603
PNG
(2,5-bis(6-(4-hydroxy-3-methoxybenzylamino)hexylami...)
Show SMILES COc1cc(CNCCCCCCNc2cc(O)c(cc2O)N=CCCCCCNCc2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C34H48N4O6/c1-43-33-19-25(11-13-29(33)39)23-35-15-7-3-5-9-17-37-27-21-32(42)28(22-31(27)41)38-18-10-6-4-8-16-36-24-26-12-14-30(40)34(20-26)44-2/h11-14,17,19-22,35-36,38-42H,3-10,15-16,18,23-24H2,1-2H3
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n/an/a 102n/an/an/an/an/an/a



Department of Pharmaceutical Sciences-Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum AChE


Bioorg Med Chem Lett 21: 2655-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.093
BindingDB Entry DOI: 10.7270/Q2445MSW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50342602
PNG
(2,5-bis(3-(4-hydroxy-3-methoxybenzylamino)propylam...)
Show SMILES COc1cc(CNCCCNc2cc(O)c(cc2O)N=CCCNCc2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C28H36N4O6/c1-37-27-13-19(5-7-23(27)33)17-29-9-3-11-31-21-15-26(36)22(16-25(21)35)32-12-4-10-30-18-20-6-8-24(34)28(14-20)38-2/h5-8,11,13-16,29-30,32-36H,3-4,9-10,12,17-18H2,1-2H3
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n/an/a 198n/an/an/an/an/an/a



Department of Pharmaceutical Sciences-Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum AChE


Bioorg Med Chem Lett 21: 2655-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.093
BindingDB Entry DOI: 10.7270/Q2445MSW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50342609
PNG
(2,5-bis(6-(4-(benzo[d]thiazol-2-yl)benzylamino)hex...)
Show SMILES Oc1cc(N=CCCCCCNCc2ccc(cc2)-c2nc3ccccc3s2)c(O)cc1NCCCCCCNCc1ccc(cc1)-c1nc2ccccc2s1
Show InChI InChI=1S/C46H50N6O2S2/c53-41-30-40(50-28-12-4-2-10-26-48-32-34-19-23-36(24-20-34)46-52-38-14-6-8-16-44(38)56-46)42(54)29-39(41)49-27-11-3-1-9-25-47-31-33-17-21-35(22-18-33)45-51-37-13-5-7-15-43(37)55-45/h5-8,13-24,27,29-30,47-48,50,53-54H,1-4,9-12,25-26,28,31-32H2
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n/an/a 305n/an/an/an/an/an/a



Department of Pharmaceutical Sciences-Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum AChE


Bioorg Med Chem Lett 21: 2655-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.093
BindingDB Entry DOI: 10.7270/Q2445MSW
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50342603
PNG
(2,5-bis(6-(4-hydroxy-3-methoxybenzylamino)hexylami...)
Show SMILES COc1cc(CNCCCCCCNc2cc(O)c(cc2O)N=CCCCCCNCc2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C34H48N4O6/c1-43-33-19-25(11-13-29(33)39)23-35-15-7-3-5-9-17-37-27-21-32(42)28(22-31(27)41)38-18-10-6-4-8-16-36-24-26-12-14-30(40)34(20-26)44-2/h11-14,17,19-22,35-36,38-42H,3-10,15-16,18,23-24H2,1-2H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



Department of Pharmaceutical Sciences-Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum BuChE


Bioorg Med Chem Lett 21: 2655-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.093
BindingDB Entry DOI: 10.7270/Q2445MSW
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50342604
PNG
(2,5-bis(3-(benzofuran-2-ylmethylamino)propylamino)...)
Show SMILES Oc1cc(N=CCCNCc2cc3ccccc3o2)c(O)cc1NCCCNCc1cc2ccccc2o1
Show InChI InChI=1S/C30H32N4O4/c35-27-18-26(34-14-6-12-32-20-24-16-22-8-2-4-10-30(22)38-24)28(36)17-25(27)33-13-5-11-31-19-23-15-21-7-1-3-9-29(21)37-23/h1-4,7-10,13,15-18,31-32,34-36H,5-6,11-12,14,19-20H2
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n/an/a 2.60E+3n/an/an/an/an/an/a



Department of Pharmaceutical Sciences-Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum BuChE


Bioorg Med Chem Lett 21: 2655-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.093
BindingDB Entry DOI: 10.7270/Q2445MSW
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50342602
PNG
(2,5-bis(3-(4-hydroxy-3-methoxybenzylamino)propylam...)
Show SMILES COc1cc(CNCCCNc2cc(O)c(cc2O)N=CCCNCc2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C28H36N4O6/c1-37-27-13-19(5-7-23(27)33)17-29-9-3-11-31-21-15-26(36)22(16-25(21)35)32-12-4-10-30-18-20-6-8-24(34)28(14-20)38-2/h5-8,11,13-16,29-30,32-36H,3-4,9-10,12,17-18H2,1-2H3
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n/an/a 8.24E+3n/an/an/an/an/an/a



Department of Pharmaceutical Sciences-Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum BuChE


Bioorg Med Chem Lett 21: 2655-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.093
BindingDB Entry DOI: 10.7270/Q2445MSW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50342606
PNG
(2,5-bis(3-(benzo[d]thiazol-2-ylmethylamino)propyla...)
Show SMILES Oc1cc(N=CCCNCc2nc3ccccc3s2)c(O)cc1NCCCNCc1nc2ccccc2s1
Show InChI InChI=1S/C28H30N6O2S2/c35-23-16-22(32-14-6-12-30-18-28-34-20-8-2-4-10-26(20)38-28)24(36)15-21(23)31-13-5-11-29-17-27-33-19-7-1-3-9-25(19)37-27/h1-4,7-10,13,15-16,29-30,32,35-36H,5-6,11-12,14,17-18H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Department of Pharmaceutical Sciences-Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum AChE


Bioorg Med Chem Lett 21: 2655-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.093
BindingDB Entry DOI: 10.7270/Q2445MSW
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50342607
PNG
(2,5-bis(6-(benzo[d]thiazol-2-ylmethylamino)hexylam...)
Show SMILES Oc1cc(N=CCCCCCNCc2nc3ccccc3s2)c(O)cc1NCCCCCCNCc1nc2ccccc2s1
Show InChI InChI=1S/C34H42N6O2S2/c41-29-22-28(38-20-12-4-2-10-18-36-24-34-40-26-14-6-8-16-32(26)44-34)30(42)21-27(29)37-19-11-3-1-9-17-35-23-33-39-25-13-5-7-15-31(25)43-33/h5-8,13-16,19,21-22,35-36,38,41-42H,1-4,9-12,17-18,20,23-24H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Department of Pharmaceutical Sciences-Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum BuChE


Bioorg Med Chem Lett 21: 2655-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.093
BindingDB Entry DOI: 10.7270/Q2445MSW
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50342606
PNG
(2,5-bis(3-(benzo[d]thiazol-2-ylmethylamino)propyla...)
Show SMILES Oc1cc(N=CCCNCc2nc3ccccc3s2)c(O)cc1NCCCNCc1nc2ccccc2s1
Show InChI InChI=1S/C28H30N6O2S2/c35-23-16-22(32-14-6-12-30-18-28-34-20-8-2-4-10-26(20)38-28)24(36)15-21(23)31-13-5-11-29-17-27-33-19-7-1-3-9-25(19)37-27/h1-4,7-10,13,15-16,29-30,32,35-36H,5-6,11-12,14,17-18H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Department of Pharmaceutical Sciences-Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum BuChE


Bioorg Med Chem Lett 21: 2655-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.093
BindingDB Entry DOI: 10.7270/Q2445MSW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50342605
PNG
(2,5-bis(6-(benzofuran-2-ylmethylamino)hexylamino)c...)
Show SMILES Oc1cc(N=CCCCCCNCc2cc3ccccc3o2)c(O)cc1NCCCCCCNCc1cc2ccccc2o1
Show InChI InChI=1S/C36H44N4O4/c41-33-24-32(40-20-12-4-2-10-18-38-26-30-22-28-14-6-8-16-36(28)44-30)34(42)23-31(33)39-19-11-3-1-9-17-37-25-29-21-27-13-5-7-15-35(27)43-29/h5-8,13-16,19,21-24,37-38,40-42H,1-4,9-12,17-18,20,25-26H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Department of Pharmaceutical Sciences-Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum AChE


Bioorg Med Chem Lett 21: 2655-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.093
BindingDB Entry DOI: 10.7270/Q2445MSW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50342604
PNG
(2,5-bis(3-(benzofuran-2-ylmethylamino)propylamino)...)
Show SMILES Oc1cc(N=CCCNCc2cc3ccccc3o2)c(O)cc1NCCCNCc1cc2ccccc2o1
Show InChI InChI=1S/C30H32N4O4/c35-27-18-26(34-14-6-12-32-20-24-16-22-8-2-4-10-30(22)38-24)28(36)17-25(27)33-13-5-11-31-19-23-15-21-7-1-3-9-29(21)37-23/h1-4,7-10,13,15-18,31-32,34-36H,5-6,11-12,14,19-20H2
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n/an/a 2.18E+4n/an/an/an/an/an/a



Department of Pharmaceutical Sciences-Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum AChE


Bioorg Med Chem Lett 21: 2655-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.093
BindingDB Entry DOI: 10.7270/Q2445MSW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50342607
PNG
(2,5-bis(6-(benzo[d]thiazol-2-ylmethylamino)hexylam...)
Show SMILES Oc1cc(N=CCCCCCNCc2nc3ccccc3s2)c(O)cc1NCCCCCCNCc1nc2ccccc2s1
Show InChI InChI=1S/C34H42N6O2S2/c41-29-22-28(38-20-12-4-2-10-18-36-24-34-40-26-14-6-8-16-32(26)44-34)30(42)21-27(29)37-19-11-3-1-9-17-35-23-33-39-25-13-5-7-15-31(25)43-33/h5-8,13-16,19,21-22,35-36,38,41-42H,1-4,9-12,17-18,20,23-24H2
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n/an/a 2.20E+4n/an/an/an/an/an/a



Department of Pharmaceutical Sciences-Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum AChE


Bioorg Med Chem Lett 21: 2655-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.093
BindingDB Entry DOI: 10.7270/Q2445MSW
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50342609
PNG
(2,5-bis(6-(4-(benzo[d]thiazol-2-yl)benzylamino)hex...)
Show SMILES Oc1cc(N=CCCCCCNCc2ccc(cc2)-c2nc3ccccc3s2)c(O)cc1NCCCCCCNCc1ccc(cc1)-c1nc2ccccc2s1
Show InChI InChI=1S/C46H50N6O2S2/c53-41-30-40(50-28-12-4-2-10-26-48-32-34-19-23-36(24-20-34)46-52-38-14-6-8-16-44(38)56-46)42(54)29-39(41)49-27-11-3-1-9-25-47-31-33-17-21-35(22-18-33)45-51-37-13-5-7-15-43(37)55-45/h5-8,13-24,27,29-30,47-48,50,53-54H,1-4,9-12,25-26,28,31-32H2
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n/an/a 2.73E+4n/an/an/an/an/an/a



Department of Pharmaceutical Sciences-Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum BuChE


Bioorg Med Chem Lett 21: 2655-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.093
BindingDB Entry DOI: 10.7270/Q2445MSW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50342608
PNG
(2,5-bis(3-(4-(benzo[d]thiazol-2-yl)benzylamino)pro...)
Show SMILES Oc1cc(N=CCCNCc2ccc(cc2)-c2nc3ccccc3s2)c(O)cc1NCCCNCc1ccc(cc1)-c1nc2ccccc2s1
Show InChI InChI=1S/C40H38N6O2S2/c47-35-24-34(44-22-6-20-42-26-28-13-17-30(18-14-28)40-46-32-8-2-4-10-38(32)50-40)36(48)23-33(35)43-21-5-19-41-25-27-11-15-29(16-12-27)39-45-31-7-1-3-9-37(31)49-39/h1-4,7-18,21,23-24,41-42,44,47-48H,5-6,19-20,22,25-26H2
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n/an/a 3.14E+4n/an/an/an/an/an/a



Department of Pharmaceutical Sciences-Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum AChE


Bioorg Med Chem Lett 21: 2655-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.093
BindingDB Entry DOI: 10.7270/Q2445MSW
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50342608
PNG
(2,5-bis(3-(4-(benzo[d]thiazol-2-yl)benzylamino)pro...)
Show SMILES Oc1cc(N=CCCNCc2ccc(cc2)-c2nc3ccccc3s2)c(O)cc1NCCCNCc1ccc(cc1)-c1nc2ccccc2s1
Show InChI InChI=1S/C40H38N6O2S2/c47-35-24-34(44-22-6-20-42-26-28-13-17-30(18-14-28)40-46-32-8-2-4-10-38(32)50-40)36(48)23-33(35)43-21-5-19-41-25-27-11-15-29(16-12-27)39-45-31-7-1-3-9-37(31)49-39/h1-4,7-18,21,23-24,41-42,44,47-48H,5-6,19-20,22,25-26H2
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n/an/a 3.53E+4n/an/an/an/an/an/a



Department of Pharmaceutical Sciences-Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum BuChE


Bioorg Med Chem Lett 21: 2655-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.093
BindingDB Entry DOI: 10.7270/Q2445MSW
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50342605
PNG
(2,5-bis(6-(benzofuran-2-ylmethylamino)hexylamino)c...)
Show SMILES Oc1cc(N=CCCCCCNCc2cc3ccccc3o2)c(O)cc1NCCCCCCNCc1cc2ccccc2o1
Show InChI InChI=1S/C36H44N4O4/c41-33-24-32(40-20-12-4-2-10-18-38-26-30-22-28-14-6-8-16-36(28)44-30)34(42)23-31(33)39-19-11-3-1-9-17-37-25-29-21-27-13-5-7-15-35(27)43-29/h5-8,13-16,19,21-24,37-38,40-42H,1-4,9-12,17-18,20,25-26H2
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n/an/a 8.42E+4n/an/an/an/an/an/a



Department of Pharmaceutical Sciences-Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum BuChE


Bioorg Med Chem Lett 21: 2655-8 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.093
BindingDB Entry DOI: 10.7270/Q2445MSW
More data for this
Ligand-Target Pair