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PubMed code 22054058

Compile data set for download or QSAR
Found 22 hits of Enzyme Inhibition Constant Data   
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))
BDBM50231951
PNG
(2,5-bis(6-((2-methoxybenzyl)(ethyl)amino)hexylamin...)
Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC |w:18.18|
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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PubMed
n/an/a 1.60n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins preincubation by Ellman method


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50361663
PNG
(CHEMBL1940613)
Show SMILES CCN(CCCCCC=Nc1cc(O)c2ncccc2c1O)Cc1ccccc1OC |w:9.9|
Show InChI InChI=1S/C25H31N3O3/c1-3-28(18-19-11-6-7-13-23(19)31-2)16-9-5-4-8-14-26-21-17-22(29)24-20(25(21)30)12-10-15-27-24/h6-7,10-15,17,29-30H,3-5,8-9,16,18H2,1-2H3
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n/an/a 28n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins preincubation by Ellman method


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50361664
PNG
(CHEMBL1940614)
Show SMILES CCN(CCCCCC=Nc1cc(O)c(C)c(C)c1O)Cc1ccccc1OC |w:9.9|
Show InChI InChI=1S/C24H34N2O3/c1-5-26(17-20-12-8-9-13-23(20)29-4)15-11-7-6-10-14-25-21-16-22(27)18(2)19(3)24(21)28/h8-9,12-14,16,27-28H,5-7,10-11,15,17H2,1-4H3
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n/an/a 29n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins preincubation by Ellman method


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50361665
PNG
(CHEMBL1940615)
Show SMILES CCN(CCCCCC=Nc1cc(O)c(OC)cc1O)Cc1ccccc1OC |w:9.9|
Show InChI InChI=1S/C23H32N2O4/c1-4-25(17-18-11-7-8-12-22(18)28-2)14-10-6-5-9-13-24-19-15-21(27)23(29-3)16-20(19)26/h7-8,11-13,15-16,26-27H,4-6,9-10,14,17H2,1-3H3
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n/an/a 65n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins preincubation by Ellman method


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
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 |w:18.18|
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 144n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate after 20 mins preincubation by Ellman method


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50361664
PNG
(CHEMBL1940614)
Show SMILES CCN(CCCCCC=Nc1cc(O)c(C)c(C)c1O)Cc1ccccc1OC |w:9.9|
Show InChI InChI=1S/C24H34N2O3/c1-5-26(17-20-12-8-9-13-23(20)29-4)15-11-7-6-10-14-25-21-16-22(27)18(2)19(3)24(21)28/h8-9,12-14,16,27-28H,5-7,10-11,15,17H2,1-4H3
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n/an/a 314n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate after 20 mins preincubation by Ellman method


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50361662
PNG
(CHEMBL1940612)
Show SMILES CCN(CCCCCC=Nc1cc(O)c2ccccc2c1O)Cc1ccccc1OC |w:9.9|
Show InChI InChI=1S/C26H32N2O3/c1-3-28(19-20-12-6-9-15-25(20)31-2)17-11-5-4-10-16-27-23-18-24(29)21-13-7-8-14-22(21)26(23)30/h6-9,12-16,18,29-30H,3-5,10-11,17,19H2,1-2H3
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n/an/a 1.49E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate after 20 mins preincubation by Ellman method


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50361666
PNG
(CHEMBL1940616)
Show SMILES COc1ccccc1CNCCCCCC=Nc1cc(O)c2ccccc2c1O |w:16.17|
Show InChI InChI=1S/C24H28N2O3/c1-29-23-13-7-4-10-18(23)17-25-14-8-2-3-9-15-26-21-16-22(27)19-11-5-6-12-20(19)24(21)28/h4-7,10-13,15-16,25,27-28H,2-3,8-9,14,17H2,1H3
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n/an/a 1.85E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins preincubation by Ellman method


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50361663
PNG
(CHEMBL1940613)
Show SMILES CCN(CCCCCC=Nc1cc(O)c2ncccc2c1O)Cc1ccccc1OC |w:9.9|
Show InChI InChI=1S/C25H31N3O3/c1-3-28(18-19-11-6-7-13-23(19)31-2)16-9-5-4-8-14-26-21-17-22(29)24-20(25(21)30)12-10-15-27-24/h6-7,10-15,17,29-30H,3-5,8-9,16,18H2,1-2H3
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n/an/a 2.56E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate after 20 mins preincubation by Ellman method


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50361662
PNG
(CHEMBL1940612)
Show SMILES CCN(CCCCCC=Nc1cc(O)c2ccccc2c1O)Cc1ccccc1OC |w:9.9|
Show InChI InChI=1S/C26H32N2O3/c1-3-28(19-20-12-6-9-15-25(20)31-2)17-11-5-4-10-16-27-23-18-24(29)21-13-7-8-14-22(21)26(23)30/h6-9,12-16,18,29-30H,3-5,10-11,17,19H2,1-2H3
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n/an/a 2.80E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 expressed in baculovirus system using panvera peptide as substrate after 60 mins by spectrofluorometric analysis


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50361662
PNG
(CHEMBL1940612)
Show SMILES CCN(CCCCCC=Nc1cc(O)c2ccccc2c1O)Cc1ccccc1OC |w:9.9|
Show InChI InChI=1S/C26H32N2O3/c1-3-28(19-20-12-6-9-15-25(20)31-2)17-11-5-4-10-16-27-23-18-24(29)21-13-7-8-14-22(21)26(23)30/h6-9,12-16,18,29-30H,3-5,10-11,17,19H2,1-2H3
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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 recombinant BACE1 expressed in baculovirus system using M-2420 as substrate preincubated for 1 hr before substrate addition measured af...


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50361668
PNG
(CHEMBL1940618)
Show SMILES COc1ccccc1CN1CCC(CC1)N1CCC(CC1)NC1=CC(=O)c2ccccc2C1=O |t:25|
Show InChI InChI=1S/C28H33N3O3/c1-34-27-9-5-2-6-20(27)19-30-14-12-22(13-15-30)31-16-10-21(11-17-31)29-25-18-26(32)23-7-3-4-8-24(23)28(25)33/h2-9,18,21-22,29H,10-17,19H2,1H3
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n/an/a 3.16E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate after 20 mins preincubation by Ellman method


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50361666
PNG
(CHEMBL1940616)
Show SMILES COc1ccccc1CNCCCCCC=Nc1cc(O)c2ccccc2c1O |w:16.17|
Show InChI InChI=1S/C24H28N2O3/c1-29-23-13-7-4-10-18(23)17-25-14-8-2-3-9-15-26-21-16-22(27)19-11-5-6-12-20(19)24(21)28/h4-7,10-13,15-16,25,27-28H,2-3,8-9,14,17H2,1H3
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n/an/a 3.32E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate after 20 mins preincubation by Ellman method


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50361669
PNG
(CHEMBL1940619)
Show SMILES COC1=CC(=O)C(=CC1=O)N1CCC(CC1)C1CCN(Cc2ccccc2OC)CC1 |c:6,t:2|
Show InChI InChI=1S/C25H32N2O4/c1-30-24-6-4-3-5-20(24)17-26-11-7-18(8-12-26)19-9-13-27(14-10-19)21-15-23(29)25(31-2)16-22(21)28/h3-6,15-16,18-19H,7-14,17H2,1-2H3
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n/an/a 3.58E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate after 20 mins preincubation by Ellman method


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
More data for this
Ligand-Target Pair
Beta-secretase 1


(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 |w:18.18|
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 4.60E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 expressed in baculovirus system using M-2420 as substrate preincubated for 1 hr before substrate addition measured af...


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50361668
PNG
(CHEMBL1940618)
Show SMILES COc1ccccc1CN1CCC(CC1)N1CCC(CC1)NC1=CC(=O)c2ccccc2C1=O |t:25|
Show InChI InChI=1S/C28H33N3O3/c1-34-27-9-5-2-6-20(27)19-30-14-12-22(13-15-30)31-16-10-21(11-17-31)29-25-18-26(32)23-7-3-4-8-24(23)28(25)33/h2-9,18,21-22,29H,10-17,19H2,1H3
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n/an/a 1.72E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins preincubation by Ellman method


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50361665
PNG
(CHEMBL1940615)
Show SMILES CCN(CCCCCC=Nc1cc(O)c(OC)cc1O)Cc1ccccc1OC |w:9.9|
Show InChI InChI=1S/C23H32N2O4/c1-4-25(17-18-11-7-8-12-22(18)28-2)14-10-6-5-9-13-24-19-15-21(27)23(29-3)16-20(19)26/h7-8,11-13,15-16,26-27H,4-6,9-10,14,17H2,1-3H3
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n/an/a 2.28E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate after 20 mins preincubation by Ellman method


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50361669
PNG
(CHEMBL1940619)
Show SMILES COC1=CC(=O)C(=CC1=O)N1CCC(CC1)C1CCN(Cc2ccccc2OC)CC1 |c:6,t:2|
Show InChI InChI=1S/C25H32N2O4/c1-30-24-6-4-3-5-20(24)17-26-11-7-18(8-12-26)19-9-13-27(14-10-19)21-15-23(29)25(31-2)16-22(21)28/h3-6,15-16,18-19H,7-14,17H2,1-2H3
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n/an/a 2.44E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins preincubation by Ellman method


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50361662
PNG
(CHEMBL1940612)
Show SMILES CCN(CCCCCC=Nc1cc(O)c2ccccc2c1O)Cc1ccccc1OC |w:9.9|
Show InChI InChI=1S/C26H32N2O3/c1-3-28(19-20-12-6-9-15-25(20)31-2)17-11-5-4-10-16-27-23-18-24(29)21-13-7-8-14-22(21)26(23)30/h6-9,12-16,18,29-30H,3-5,10-11,17,19H2,1-2H3
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n/an/a 4.50E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins preincubation by Ellman method


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50361662
PNG
(CHEMBL1940612)
Show SMILES CCN(CCCCCC=Nc1cc(O)c2ccccc2c1O)Cc1ccccc1OC |w:9.9|
Show InChI InChI=1S/C26H32N2O3/c1-3-28(19-20-12-6-9-15-25(20)31-2)17-11-5-4-10-16-27-23-18-24(29)21-13-7-8-14-22(21)26(23)30/h6-9,12-16,18,29-30H,3-5,10-11,17,19H2,1-2H3
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n/an/a 4.50E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE-induced amyloid beta (1-40) aggregation assessed as fibril formation after 24 hrs by thioflavin T-based fluorome...


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50361667
PNG
(CHEMBL1940617)
Show SMILES NCCCCCC=Nc1cc(O)c2ccccc2c1O |w:7.7|
Show InChI InChI=1S/C16H20N2O2/c17-9-5-1-2-6-10-18-14-11-15(19)12-7-3-4-8-13(12)16(14)20/h3-4,7-8,10-11,19-20H,1-2,5-6,9,17H2
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n/an/a 6.45E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins preincubation by Ellman method


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50361667
PNG
(CHEMBL1940617)
Show SMILES NCCCCCC=Nc1cc(O)c2ccccc2c1O |w:7.7|
Show InChI InChI=1S/C16H20N2O2/c17-9-5-1-2-6-10-18-14-11-15(19)12-7-3-4-8-13(12)16(14)20/h3-4,7-8,10-11,19-20H,1-2,5-6,9,17H2
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n/an/a 2.94E+5n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate after 20 mins preincubation by Ellman method


J Med Chem 54: 8299-304 (2011)


Article DOI: 10.1021/jm200691d
BindingDB Entry DOI: 10.7270/Q2V40VNM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%