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Compile Data Set for Download or QSAR

Found 39 hits with Last Name = 'morroni' and Initial = 'f'   
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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3032
PNG
(CHEMBL1204168 | CHEMBL29197 | N-(3-bromophenyl)-6,...)
Show SMILES COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
Show InChI InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
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n/an/a 28n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of EGFR tyrosine kinase activity


J Med Chem 49: 6642-5 (2006)


Article DOI: 10.1021/jm0608762
BindingDB Entry DOI: 10.7270/Q28P605H
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 36n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of EGFR tyrosine kinase activity


J Med Chem 49: 6642-5 (2006)


Article DOI: 10.1021/jm0608762
BindingDB Entry DOI: 10.7270/Q28P605H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50200279
PNG
(CHEMBL217536 | N-(4-(3-bromophenylamino)quinazolin...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C4CCSS4)cc23)c1
Show InChI InChI=1S/C18H15BrN4OS2/c19-11-2-1-3-12(8-11)22-17-14-9-13(4-5-15(14)20-10-21-17)23-18(24)16-6-7-25-26-16/h1-5,8-10,16H,6-7H2,(H,23,24)(H,20,21,22)
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n/an/a 60n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of EGFR tyrosine kinase activity


J Med Chem 49: 6642-5 (2006)


Article DOI: 10.1021/jm0608762
BindingDB Entry DOI: 10.7270/Q28P605H
More data for this
Ligand-Target Pair
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 |w:22.22|
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 |w:19.19|
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
Cholinesterase


(Homo sapiens (Human))
BDBM50261202
PNG
(CHEMBL497755 | [7-(4-Benzofuran-2-yl-phenoxy)hepht...)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1cc2ccccc2o1)Cc1ccccc1
Show InChI InChI=1S/C29H33NO2/c1-30(23-24-12-6-5-7-13-24)20-10-3-2-4-11-21-31-27-18-16-25(17-19-27)29-22-26-14-8-9-15-28(26)32-29/h5-9,12-19,22H,2-4,10-11,20-21,23H2,1H3
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n/an/a 280n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BuchE after 20 mins by Ellman's method


J Med Chem 51: 2883-6 (2008)


Article DOI: 10.1021/jm8002747
BindingDB Entry DOI: 10.7270/Q2Q52PFQ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10620
PNG
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES [H][C@@](C)(N(C)C)c1cccc(OC(=O)N(C)CC)c1
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BuchE after 20 mins by Ellman's method


J Med Chem 51: 2883-6 (2008)


Article DOI: 10.1021/jm8002747
BindingDB Entry DOI: 10.7270/Q2Q52PFQ
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 |w:4.3|
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 |w:22.22|
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))
BDBM50261235
PNG
((2-{4-[7-(benzylmethylamino)heptyloxy]phenyl}benzo...)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(C)cc1)Cc1ccccc1
Show InChI InChI=1S/C37H39NO3/c1-28-17-19-30(20-18-28)36(39)35-33-15-9-10-16-34(33)41-37(35)31-21-23-32(24-22-31)40-26-12-5-3-4-11-25-38(2)27-29-13-7-6-8-14-29/h6-10,13-24H,3-5,11-12,25-27H2,1-2H3
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n/an/a 1.82E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BuchE after 20 mins by Ellman's method


J Med Chem 51: 2883-6 (2008)


Article DOI: 10.1021/jm8002747
BindingDB Entry DOI: 10.7270/Q2Q52PFQ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50261232
PNG
(1-(2-{4-[7-(Benzylmethylamino)heptyloxy]phenyl}ben...)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(C)=O)Cc1ccccc1
Show InChI InChI=1S/C31H35NO3/c1-24(33)30-28-15-9-10-16-29(28)35-31(30)26-17-19-27(20-18-26)34-22-12-5-3-4-11-21-32(2)23-25-13-7-6-8-14-25/h6-10,13-20H,3-5,11-12,21-23H2,1-2H3
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n/an/a 1.83E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BuchE after 20 mins by Ellman's method


J Med Chem 51: 2883-6 (2008)


Article DOI: 10.1021/jm8002747
BindingDB Entry DOI: 10.7270/Q2Q52PFQ
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 |w:4.3|
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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50200280
PNG
(CHEMBL217825 | N-(4-(3-bromophenylamino)quinazolin...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)CCCCC4CCSS4)cc23)c1
Show InChI InChI=1S/C22H23BrN4OS2/c23-15-4-3-5-16(12-15)27-22-19-13-17(8-9-20(19)24-14-25-22)26-21(28)7-2-1-6-18-10-11-29-30-18/h3-5,8-9,12-14,18H,1-2,6-7,10-11H2,(H,26,28)(H,24,25,27)
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n/an/a>3.00E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of EGFR tyrosine kinase activity


J Med Chem 49: 6642-5 (2006)


Article DOI: 10.1021/jm0608762
BindingDB Entry DOI: 10.7270/Q28P605H
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50200278
PNG
(CHEMBL450944 | N-(4-(3-bromophenylamino)quinazolin...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)CC4CCSS4)cc23)c1
Show InChI InChI=1S/C19H17BrN4OS2/c20-12-2-1-3-13(8-12)24-19-16-9-14(4-5-17(16)21-11-22-19)23-18(25)10-15-6-7-26-27-15/h1-5,8-9,11,15H,6-7,10H2,(H,23,25)(H,21,22,24)
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n/an/a>3.00E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of EGFR tyrosine kinase activity


J Med Chem 49: 6642-5 (2006)


Article DOI: 10.1021/jm0608762
BindingDB Entry DOI: 10.7270/Q28P605H
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10620
PNG
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES [H][C@@](C)(N(C)C)c1cccc(OC(=O)N(C)CC)c1
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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n/an/a 3.03E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AchE after 20 mins by Ellman's method


J Med Chem 51: 2883-6 (2008)


Article DOI: 10.1021/jm8002747
BindingDB Entry DOI: 10.7270/Q2Q52PFQ
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 |w:19.19|
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
Cholinesterase


(Homo sapiens (Human))
BDBM50342606
PNG
(2,5-bis(3-(benzo[d]thiazol-2-ylmethylamino)propyla...)
Show SMILES Oc1cc(N=CCCNCc2nc3ccccc3s2)c(O)cc1NCCCNCc1nc2ccccc2s1 |w:4.3|
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
Cholinesterase


(Homo sapiens (Human))
BDBM50342607
PNG
(2,5-bis(6-(benzo[d]thiazol-2-ylmethylamino)hexylam...)
Show SMILES Oc1cc(N=CCCCCCNCc2nc3ccccc3s2)c(O)cc1NCCCCCCNCc1nc2ccccc2s1 |w:4.3|
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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50342606
PNG
(2,5-bis(3-(benzo[d]thiazol-2-ylmethylamino)propyla...)
Show SMILES Oc1cc(N=CCCNCc2nc3ccccc3s2)c(O)cc1NCCCNCc1nc2ccccc2s1 |w:4.3|
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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50342605
PNG
(2,5-bis(6-(benzofuran-2-ylmethylamino)hexylamino)c...)
Show SMILES Oc1cc(N=CCCCCCNCc2cc3ccccc3o2)c(O)cc1NCCCCCCNCc1cc2ccccc2o1 |w:4.3|
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))
BDBM50261235
PNG
((2-{4-[7-(benzylmethylamino)heptyloxy]phenyl}benzo...)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(C)cc1)Cc1ccccc1
Show InChI InChI=1S/C37H39NO3/c1-28-17-19-30(20-18-28)36(39)35-33-15-9-10-16-34(33)41-37(35)31-21-23-32(24-22-31)40-26-12-5-3-4-11-25-38(2)27-29-13-7-6-8-14-29/h6-10,13-24H,3-5,11-12,25-27H2,1-2H3
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n/an/a 1.05E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AchE after 20 mins by Ellman's method


J Med Chem 51: 2883-6 (2008)


Article DOI: 10.1021/jm8002747
BindingDB Entry DOI: 10.7270/Q2Q52PFQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50261232
PNG
(1-(2-{4-[7-(Benzylmethylamino)heptyloxy]phenyl}ben...)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(C)=O)Cc1ccccc1
Show InChI InChI=1S/C31H35NO3/c1-24(33)30-28-15-9-10-16-29(28)35-31(30)26-17-19-27(20-18-26)34-22-12-5-3-4-11-21-32(2)23-25-13-7-6-8-14-25/h6-10,13-20H,3-5,11-12,21-23H2,1-2H3
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n/an/a 1.74E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AchE after 20 mins by Ellman's method


J Med Chem 51: 2883-6 (2008)


Article DOI: 10.1021/jm8002747
BindingDB Entry DOI: 10.7270/Q2Q52PFQ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50261236
PNG
((2-{4-[7-(benzylmethylamino)heptyloxy]phenyl}benzo...)
Show SMILES COc1cccc(c1)C(=O)c1c(oc2ccccc12)-c1ccc(OCCCCCCCN(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C37H39NO4/c1-38(27-28-14-7-6-8-15-28)24-11-4-3-5-12-25-41-31-22-20-29(21-23-31)37-35(33-18-9-10-19-34(33)42-37)36(39)30-16-13-17-32(26-30)40-2/h6-10,13-23,26H,3-5,11-12,24-25,27H2,1-2H3
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n/an/a 2.17E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BuchE after 20 mins by Ellman's method


J Med Chem 51: 2883-6 (2008)


Article DOI: 10.1021/jm8002747
BindingDB Entry DOI: 10.7270/Q2Q52PFQ
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 |w:4.3|
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 |w:4.3|
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 |w:4.3|
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 |w:4.3|
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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50261202
PNG
(CHEMBL497755 | [7-(4-Benzofuran-2-yl-phenoxy)hepht...)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1cc2ccccc2o1)Cc1ccccc1
Show InChI InChI=1S/C29H33NO2/c1-30(23-24-12-6-5-7-13-24)20-10-3-2-4-11-21-31-27-18-16-25(17-19-27)29-22-26-14-8-9-15-28(26)32-29/h5-9,12-19,22H,2-4,10-11,20-21,23H2,1H3
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n/an/a 3.26E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AchE after 20 mins by Ellman's method


J Med Chem 51: 2883-6 (2008)


Article DOI: 10.1021/jm8002747
BindingDB Entry DOI: 10.7270/Q2Q52PFQ
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 |w:4.3|
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))
BDBM50261233
PNG
((2-{4-[7-(benzylmethylamino)heptyloxy]phenyl}benzo...)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C36H37NO3/c1-37(27-28-15-7-5-8-16-28)25-13-3-2-4-14-26-39-31-23-21-30(22-24-31)36-34(32-19-11-12-20-33(32)40-36)35(38)29-17-9-6-10-18-29/h5-12,15-24H,2-4,13-14,25-27H2,1H3
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n/an/a 3.81E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BuchE after 20 mins by Ellman's method


J Med Chem 51: 2883-6 (2008)


Article DOI: 10.1021/jm8002747
BindingDB Entry DOI: 10.7270/Q2Q52PFQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50261233
PNG
((2-{4-[7-(benzylmethylamino)heptyloxy]phenyl}benzo...)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C36H37NO3/c1-37(27-28-15-7-5-8-16-28)25-13-3-2-4-14-26-39-31-23-21-30(22-24-31)36-34(32-19-11-12-20-33(32)40-36)35(38)29-17-9-6-10-18-29/h5-12,15-24H,2-4,13-14,25-27H2,1H3
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n/an/a 4.07E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AchE after 20 mins by Ellman's method


J Med Chem 51: 2883-6 (2008)


Article DOI: 10.1021/jm8002747
BindingDB Entry DOI: 10.7270/Q2Q52PFQ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50261234
PNG
((2-{4-[7-(benzylmethylamino)heptyloxy]phenyl}benzo...)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1cccc(C)c1)Cc1ccccc1
Show InChI InChI=1S/C37H39NO3/c1-28-14-13-17-31(26-28)36(39)35-33-18-9-10-19-34(33)41-37(35)30-20-22-32(23-21-30)40-25-12-5-3-4-11-24-38(2)27-29-15-7-6-8-16-29/h6-10,13-23,26H,3-5,11-12,24-25,27H2,1-2H3
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n/an/a 4.09E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BuchE after 20 mins by Ellman's method


J Med Chem 51: 2883-6 (2008)


Article DOI: 10.1021/jm8002747
BindingDB Entry DOI: 10.7270/Q2Q52PFQ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50261238
PNG
((2-{4-[7-(benzylmethylamino)heptyloxy]phenyl}benzo...)
Show SMILES COc1ccc(cc1OC)C(=O)c1c(oc2ccccc12)-c1ccc(OCCCCCCCN(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C38H41NO5/c1-39(27-28-14-8-7-9-15-28)24-12-5-4-6-13-25-43-31-21-18-29(19-22-31)38-36(32-16-10-11-17-33(32)44-38)37(40)30-20-23-34(41-2)35(26-30)42-3/h7-11,14-23,26H,4-6,12-13,24-25,27H2,1-3H3
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n/an/a 7.41E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BuchE after 20 mins by Ellman's method


J Med Chem 51: 2883-6 (2008)


Article DOI: 10.1021/jm8002747
BindingDB Entry DOI: 10.7270/Q2Q52PFQ
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 |w:4.3|
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
Cholinesterase


(Homo sapiens (Human))
BDBM50261237
PNG
((2-{4-[7-(benzylmethylamino)heptyloxy]phenyl}benzo...)
Show SMILES COc1ccc(cc1)C(=O)c1c(oc2ccccc12)-c1ccc(OCCCCCCCN(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C37H39NO4/c1-38(27-28-13-7-6-8-14-28)25-11-4-3-5-12-26-41-32-23-19-30(20-24-32)37-35(33-15-9-10-16-34(33)42-37)36(39)29-17-21-31(40-2)22-18-29/h6-10,13-24H,3-5,11-12,25-27H2,1-2H3
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n/an/a 8.91E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BuchE after 20 mins by Ellman's method


J Med Chem 51: 2883-6 (2008)


Article DOI: 10.1021/jm8002747
BindingDB Entry DOI: 10.7270/Q2Q52PFQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50261236
PNG
((2-{4-[7-(benzylmethylamino)heptyloxy]phenyl}benzo...)
Show SMILES COc1cccc(c1)C(=O)c1c(oc2ccccc12)-c1ccc(OCCCCCCCN(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C37H39NO4/c1-38(27-28-14-7-6-8-15-28)24-11-4-3-5-12-25-41-31-22-20-29(21-23-31)37-35(33-18-9-10-19-34(33)42-37)36(39)30-16-13-17-32(26-30)40-2/h6-10,13-23,26H,3-5,11-12,24-25,27H2,1-2H3
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n/an/a 1.27E+5n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AchE after 20 mins by Ellman's method


J Med Chem 51: 2883-6 (2008)


Article DOI: 10.1021/jm8002747
BindingDB Entry DOI: 10.7270/Q2Q52PFQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50261234
PNG
((2-{4-[7-(benzylmethylamino)heptyloxy]phenyl}benzo...)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1cccc(C)c1)Cc1ccccc1
Show InChI InChI=1S/C37H39NO3/c1-28-14-13-17-31(26-28)36(39)35-33-18-9-10-19-34(33)41-37(35)30-20-22-32(23-21-30)40-25-12-5-3-4-11-24-38(2)27-29-15-7-6-8-16-29/h6-10,13-23,26H,3-5,11-12,24-25,27H2,1-2H3
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n/an/a 1.27E+5n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AchE after 20 mins by Ellman's method


J Med Chem 51: 2883-6 (2008)


Article DOI: 10.1021/jm8002747
BindingDB Entry DOI: 10.7270/Q2Q52PFQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50261238
PNG
((2-{4-[7-(benzylmethylamino)heptyloxy]phenyl}benzo...)
Show SMILES COc1ccc(cc1OC)C(=O)c1c(oc2ccccc12)-c1ccc(OCCCCCCCN(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C38H41NO5/c1-39(27-28-14-8-7-9-15-28)24-12-5-4-6-13-25-43-31-21-18-29(19-22-31)38-36(32-16-10-11-17-33(32)44-38)37(40)30-20-23-34(41-2)35(26-30)42-3/h7-11,14-23,26H,4-6,12-13,24-25,27H2,1-3H3
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n/an/a 1.77E+5n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AchE after 20 mins by Ellman's method


J Med Chem 51: 2883-6 (2008)


Article DOI: 10.1021/jm8002747
BindingDB Entry DOI: 10.7270/Q2Q52PFQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50261237
PNG
((2-{4-[7-(benzylmethylamino)heptyloxy]phenyl}benzo...)
Show SMILES COc1ccc(cc1)C(=O)c1c(oc2ccccc12)-c1ccc(OCCCCCCCN(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C37H39NO4/c1-38(27-28-13-7-6-8-14-28)25-11-4-3-5-12-26-41-32-23-19-30(20-24-32)37-35(33-15-9-10-16-34(33)42-37)36(39)29-17-21-31(40-2)22-18-29/h6-10,13-24H,3-5,11-12,25-27H2,1-2H3
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n/an/a 2.81E+5n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AchE after 20 mins by Ellman's method


J Med Chem 51: 2883-6 (2008)


Article DOI: 10.1021/jm8002747
BindingDB Entry DOI: 10.7270/Q2Q52PFQ
More data for this
Ligand-Target Pair