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Compile Data Set for Download or QSAR

Found 20 hits from 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
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50170726
PNG
(4,4'-Bis(4-benzyloxy-3-methoxybenzimidoylamino)dic...)
Show SMILES COc1cc(ccc1OCc1ccccc1)C(N)=NC1CCC(CC2CCC(CC2)N=C(N)c2ccc(OCc3ccccc3)c(OC)c2)CC1
Show InChI InChI=1S/C43H52N4O4/c1-48-40-26-34(17-23-38(40)50-28-32-9-5-3-6-10-32)42(44)46-36-19-13-30(14-20-36)25-31-15-21-37(22-16-31)47-43(45)35-18-24-39(41(27-35)49-2)51-29-33-11-7-4-8-12-33/h3-12,17-18,23-24,26-27,30-31,36-37H,13-16,19-22,25,28-29H2,1-2H3,(H2,44,46)(H2,45,47)
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2.00E+3n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant trypanothione reductase by spectrophotometry


Bioorg Med Chem Lett 19: 3031-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.060
BindingDB Entry DOI: 10.7270/Q29G5MVS
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM77970
PNG
(3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11...)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12
Show InChI InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
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6.50E+3n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli JM109 cells


Bioorg Med Chem Lett 19: 3031-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.060
BindingDB Entry DOI: 10.7270/Q29G5MVS
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50158584
PNG
(2-[4-(4-Amino-6,7-dimethoxy-quinazolin-2-yl)-piper...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C1=CC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C24H23N5O4/c1-32-20-11-16-17(12-21(20)33-2)26-24(27-23(16)25)29-9-7-28(8-10-29)18-13-19(30)14-5-3-4-6-15(14)22(18)31/h3-6,11-13H,7-10H2,1-2H3,(H2,25,26,27)
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7.50E+3n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant trypanothione reductase by spectrophotometry


Bioorg Med Chem Lett 19: 3031-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.060
BindingDB Entry DOI: 10.7270/Q29G5MVS
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50293570
PNG
(2-{4-[4-Amino-6,7-bis-(2-dimethylamino-ethoxy)-qui...)
Show SMILES CN(C)CCOc1cc2nc(nc(N)c2cc1OCCN(C)C)N1CCN(CC1)c1cc(O)c2ccccc2c1O
Show InChI InChI=1S/C30H39N7O4/c1-34(2)13-15-40-26-17-22-23(18-27(26)41-16-14-35(3)4)32-30(33-29(22)31)37-11-9-36(10-12-37)24-19-25(38)20-7-5-6-8-21(20)28(24)39/h5-8,17-19,38-39H,9-16H2,1-4H3,(H2,31,32,33)
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1.10E+4n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant trypanothione reductase by spectrophotometry-based non competitive inhibition type assay


Bioorg Med Chem Lett 19: 3031-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.060
BindingDB Entry DOI: 10.7270/Q29G5MVS
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50170726
PNG
(4,4'-Bis(4-benzyloxy-3-methoxybenzimidoylamino)dic...)
Show SMILES COc1cc(ccc1OCc1ccccc1)C(N)=NC1CCC(CC2CCC(CC2)N=C(N)c2ccc(OCc3ccccc3)c(OC)c2)CC1
Show InChI InChI=1S/C43H52N4O4/c1-48-40-26-34(17-23-38(40)50-28-32-9-5-3-6-10-32)42(44)46-36-19-13-30(14-20-36)25-31-15-21-37(22-16-31)47-43(45)35-18-24-39(41(27-35)49-2)51-29-33-11-7-4-8-12-33/h3-12,17-18,23-24,26-27,30-31,36-37H,13-16,19-22,25,28-29H2,1-2H3,(H2,44,46)(H2,45,47)
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1.60E+4n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant trypanothione reductase by spectrophotometry-based mixed inhibition type assay


Bioorg Med Chem Lett 19: 3031-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.060
BindingDB Entry DOI: 10.7270/Q29G5MVS
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50015214
PNG
(6-chloro-2-methoxy-9-acridinyl(4-diethylamino-1-me...)
Show SMILES CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
Show InChI InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
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1.90E+4n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trypanothione reductase


Bioorg Med Chem Lett 19: 3031-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.060
BindingDB Entry DOI: 10.7270/Q29G5MVS
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50158584
PNG
(2-[4-(4-Amino-6,7-dimethoxy-quinazolin-2-yl)-piper...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C1=CC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C24H23N5O4/c1-32-20-11-16-17(12-21(20)33-2)26-24(27-23(16)25)29-9-7-28(8-10-29)18-13-19(30)14-5-3-4-6-15(14)22(18)31/h3-6,11-13H,7-10H2,1-2H3,(H2,25,26,27)
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2.20E+4n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant trypanothione reductase by spectrophotometry-based mixed inhibition type assay


Bioorg Med Chem Lett 19: 3031-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.060
BindingDB Entry DOI: 10.7270/Q29G5MVS
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50293569
PNG
(2-[4-(4-Amino-6,7-dimethoxy-quinazolin-2-yl)-piper...)
Show SMILES COC1=CC(=O)C=C(N2CCN(CC2)c2nc(N)c3cc(OC)c(OC)cc3n2)C1=O
Show InChI InChI=1S/C21H23N5O5/c1-29-16-10-13-14(11-17(16)30-2)23-21(24-20(13)22)26-6-4-25(5-7-26)15-8-12(27)9-18(31-3)19(15)28/h8-11H,4-7H2,1-3H3,(H2,22,23,24)
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3.20E+4n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant trypanothione reductase by spectrophotometry-based non competitive inhibition type assay


Bioorg Med Chem Lett 19: 3031-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.060
BindingDB Entry DOI: 10.7270/Q29G5MVS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50296117
PNG
(2-(6-(ethyl((R)-1-(2-methoxyphenyl)ethyl)amino)hex...)
Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)[C@@H](C)c1ccccc1OC)[C@H](C)c1ccccc1OC
Show InChI InChI=1S/C40H60N4O4/c1-7-43(31(3)33-21-13-15-23-39(33)47-5)27-19-11-9-17-25-41-35-29-38(46)36(30-37(35)45)42-26-18-10-12-20-28-44(8-2)32(4)34-22-14-16-24-40(34)48-6/h13-16,21-25,29-32,42,45-46H,7-12,17-20,26-28H2,1-6H3/t31-,32+/m0/s1
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n/an/a 0.360n/an/an/an/an/an/a



Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE preincubated 20 mins before substrate addition by Ellman method


Bioorg Med Chem Lett 19: 4312-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.087
BindingDB Entry DOI: 10.7270/Q28052NB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50296119
PNG
(2,5-bis(6-(ethyl((R)-1-(2-methoxyphenyl)ethyl)amin...)
Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)[C@H](C)c1ccccc1OC)[C@H](C)c1ccccc1OC
Show InChI InChI=1S/C40H60N4O4/c1-7-43(31(3)33-21-13-15-23-39(33)47-5)27-19-11-9-17-25-41-35-29-38(46)36(30-37(35)45)42-26-18-10-12-20-28-44(8-2)32(4)34-22-14-16-24-40(34)48-6/h13-16,21-25,29-32,42,45-46H,7-12,17-20,26-28H2,1-6H3/t31-,32-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE preincubated 20 mins before substrate addition by Ellman method


Bioorg Med Chem Lett 19: 4312-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.087
BindingDB Entry DOI: 10.7270/Q28052NB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50231951
PNG
(2,5-bis(6-((2-methoxybenzyl)(ethyl)amino)hexylamin...)
Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
Show InChI InChI=1S/C38H56N4O4/c1-5-41(29-31-19-11-13-21-37(31)45-3)25-17-9-7-15-23-39-33-27-36(44)34(28-35(33)43)40-24-16-8-10-18-26-42(6-2)30-32-20-12-14-22-38(32)46-4/h11-14,19-23,27-28,40,43-44H,5-10,15-18,24-26,29-30H2,1-4H3
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n/an/a 1.55n/an/an/an/an/an/a



Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE preincubated 20 mins before substrate addition by Ellman method


Bioorg Med Chem Lett 19: 4312-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.087
BindingDB Entry DOI: 10.7270/Q28052NB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50296118
PNG
(2,5-bis(6-(ethyl((S)-1-(2-methoxyphenyl)ethyl)amin...)
Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)[C@@H](C)c1ccccc1OC)[C@@H](C)c1ccccc1OC
Show InChI InChI=1S/C40H60N4O4/c1-7-43(31(3)33-21-13-15-23-39(33)47-5)27-19-11-9-17-25-41-35-29-38(46)36(30-37(35)45)42-26-18-10-12-20-28-44(8-2)32(4)34-22-14-16-24-40(34)48-6/h13-16,21-25,29-32,42,45-46H,7-12,17-20,26-28H2,1-6H3/t31-,32-/m0/s1
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n/an/a 4.03n/an/an/an/an/an/a



Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE preincubated 20 mins before substrate addition by Ellman method


Bioorg Med Chem Lett 19: 4312-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.087
BindingDB Entry DOI: 10.7270/Q28052NB
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50296118
PNG
(2,5-bis(6-(ethyl((S)-1-(2-methoxyphenyl)ethyl)amin...)
Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)[C@@H](C)c1ccccc1OC)[C@@H](C)c1ccccc1OC
Show InChI InChI=1S/C40H60N4O4/c1-7-43(31(3)33-21-13-15-23-39(33)47-5)27-19-11-9-17-25-41-35-29-38(46)36(30-37(35)45)42-26-18-10-12-20-28-44(8-2)32(4)34-22-14-16-24-40(34)48-6/h13-16,21-25,29-32,42,45-46H,7-12,17-20,26-28H2,1-6H3/t31-,32-/m0/s1
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n/an/a 958n/an/an/an/an/an/a



Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BchE preincubated 20 mins before substrate addition by Ellman method


Bioorg Med Chem Lett 19: 4312-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.087
BindingDB Entry DOI: 10.7270/Q28052NB
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50296117
PNG
(2-(6-(ethyl((R)-1-(2-methoxyphenyl)ethyl)amino)hex...)
Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)[C@@H](C)c1ccccc1OC)[C@H](C)c1ccccc1OC
Show InChI InChI=1S/C40H60N4O4/c1-7-43(31(3)33-21-13-15-23-39(33)47-5)27-19-11-9-17-25-41-35-29-38(46)36(30-37(35)45)42-26-18-10-12-20-28-44(8-2)32(4)34-22-14-16-24-40(34)48-6/h13-16,21-25,29-32,42,45-46H,7-12,17-20,26-28H2,1-6H3/t31-,32+/m0/s1
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n/an/a 982n/an/an/an/an/an/a



Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BchE preincubated 20 mins before substrate addition by Ellman method


Bioorg Med Chem Lett 19: 4312-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.087
BindingDB Entry DOI: 10.7270/Q28052NB
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50231951
PNG
(2,5-bis(6-((2-methoxybenzyl)(ethyl)amino)hexylamin...)
Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
Show InChI InChI=1S/C38H56N4O4/c1-5-41(29-31-19-11-13-21-37(31)45-3)25-17-9-7-15-23-39-33-27-36(44)34(28-35(33)43)40-24-16-8-10-18-26-42(6-2)30-32-20-12-14-22-38(32)46-4/h11-14,19-23,27-28,40,43-44H,5-10,15-18,24-26,29-30H2,1-4H3
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n/an/a 1.44E+3n/an/an/an/an/an/a



Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BchE preincubated 20 mins before substrate addition by Ellman method


Bioorg Med Chem Lett 19: 4312-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.087
BindingDB Entry DOI: 10.7270/Q28052NB
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50296119
PNG
(2,5-bis(6-(ethyl((R)-1-(2-methoxyphenyl)ethyl)amin...)
Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)[C@H](C)c1ccccc1OC)[C@H](C)c1ccccc1OC
Show InChI InChI=1S/C40H60N4O4/c1-7-43(31(3)33-21-13-15-23-39(33)47-5)27-19-11-9-17-25-41-35-29-38(46)36(30-37(35)45)42-26-18-10-12-20-28-44(8-2)32(4)34-22-14-16-24-40(34)48-6/h13-16,21-25,29-32,42,45-46H,7-12,17-20,26-28H2,1-6H3/t31-,32-/m1/s1
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n/an/a 1.48E+3n/an/an/an/an/an/a



Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BchE preincubated 20 mins before substrate addition by Ellman method


Bioorg Med Chem Lett 19: 4312-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.087
BindingDB Entry DOI: 10.7270/Q28052NB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50296118
PNG
(2,5-bis(6-(ethyl((S)-1-(2-methoxyphenyl)ethyl)amin...)
Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)[C@@H](C)c1ccccc1OC)[C@@H](C)c1ccccc1OC
Show InChI InChI=1S/C40H60N4O4/c1-7-43(31(3)33-21-13-15-23-39(33)47-5)27-19-11-9-17-25-41-35-29-38(46)36(30-37(35)45)42-26-18-10-12-20-28-44(8-2)32(4)34-22-14-16-24-40(34)48-6/h13-16,21-25,29-32,42,45-46H,7-12,17-20,26-28H2,1-6H3/t31-,32-/m0/s1
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n/an/a 7.91E+3n/an/an/an/an/an/a



Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human AChE-induced amyloid beta (1-40) aggregation by thioflavin T fluorescence-based assay


Bioorg Med Chem Lett 19: 4312-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.087
BindingDB Entry DOI: 10.7270/Q28052NB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50296119
PNG
(2,5-bis(6-(ethyl((R)-1-(2-methoxyphenyl)ethyl)amin...)
Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)[C@H](C)c1ccccc1OC)[C@H](C)c1ccccc1OC
Show InChI InChI=1S/C40H60N4O4/c1-7-43(31(3)33-21-13-15-23-39(33)47-5)27-19-11-9-17-25-41-35-29-38(46)36(30-37(35)45)42-26-18-10-12-20-28-44(8-2)32(4)34-22-14-16-24-40(34)48-6/h13-16,21-25,29-32,42,45-46H,7-12,17-20,26-28H2,1-6H3/t31-,32-/m1/s1
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n/an/a 9.34E+3n/an/an/an/an/an/a



Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human AChE-induced amyloid beta (1-40) aggregation by thioflavin T fluorescence-based assay


Bioorg Med Chem Lett 19: 4312-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.087
BindingDB Entry DOI: 10.7270/Q28052NB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50296117
PNG
(2-(6-(ethyl((R)-1-(2-methoxyphenyl)ethyl)amino)hex...)
Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)[C@@H](C)c1ccccc1OC)[C@H](C)c1ccccc1OC
Show InChI InChI=1S/C40H60N4O4/c1-7-43(31(3)33-21-13-15-23-39(33)47-5)27-19-11-9-17-25-41-35-29-38(46)36(30-37(35)45)42-26-18-10-12-20-28-44(8-2)32(4)34-22-14-16-24-40(34)48-6/h13-16,21-25,29-32,42,45-46H,7-12,17-20,26-28H2,1-6H3/t31-,32+/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human AChE-induced amyloid beta (1-40) aggregation by thioflavin T fluorescence-based assay


Bioorg Med Chem Lett 19: 4312-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.087
BindingDB Entry DOI: 10.7270/Q28052NB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50231951
PNG
(2,5-bis(6-((2-methoxybenzyl)(ethyl)amino)hexylamin...)
Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
Show InChI InChI=1S/C38H56N4O4/c1-5-41(29-31-19-11-13-21-37(31)45-3)25-17-9-7-15-23-39-33-27-36(44)34(28-35(33)43)40-24-16-8-10-18-26-42(6-2)30-32-20-12-14-22-38(32)46-4/h11-14,19-23,27-28,40,43-44H,5-10,15-18,24-26,29-30H2,1-4H3
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n/an/a 2.83E+4n/an/an/an/an/an/a



Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human AChE-induced amyloid beta (1-40) aggregation by thioflavin T fluorescence-based assay


Bioorg Med Chem Lett 19: 4312-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.087
BindingDB Entry DOI: 10.7270/Q28052NB
More data for this
Ligand-Target Pair