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BDBM50067482 6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid [8-({6-[(2-methoxy-benzyl)-methyl-amino]-hexanoyl}-methyl-amino)-octyl]-methyl-amide::CAPROCTAMINE::CHEMBL11805::CHEMBL222856::CHEMBL557586::N,N''-(octane-1,8-diyl)bis(6-((2-methoxybenzyl)(methyl)amino)-N-methylhexanamide)

SMILES: COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC

InChI Key: InChIKey=HDAQKLAKMZNBQB-UHFFFAOYSA-N

Data: 4 KI  14 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 50067482   
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))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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0.100n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition constant determined against Acetylcholinesterase (AChE) receptor.


J Med Chem 41: 4186-9 (1998)

Checked by Author
Article DOI: 10.1021/jm9810452
BindingDB Entry DOI: 10.7270/Q2HH6KRM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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104n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


J Med Chem 47: 6490-8 (2004)


Article DOI: 10.1021/jm0494366
BindingDB Entry DOI: 10.7270/Q2JD4W91
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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104n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Competitive inhibition constant for Acetylcholinesterase


J Med Chem 48: 24-7 (2005)


Article DOI: 10.1021/jm049156q
BindingDB Entry DOI: 10.7270/Q2P84CPM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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104n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against acetylcholinesterase from human erythrocytes


J Med Chem 46: 954-66 (2003)


Article DOI: 10.1021/jm021055+
BindingDB Entry DOI: 10.7270/Q2RF5TD4
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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n/an/a 1.16E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of Butyrylcholinesterase


J Med Chem 48: 24-7 (2005)


Article DOI: 10.1021/jm049156q
BindingDB Entry DOI: 10.7270/Q2P84CPM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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n/an/a 170n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of Acetylcholinesterase


J Med Chem 48: 24-7 (2005)


Article DOI: 10.1021/jm049156q
BindingDB Entry DOI: 10.7270/Q2P84CPM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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n/an/a 170n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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n/an/a 170n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant acetylcholinesterase


J Med Chem 50: 4882-97 (2007)


Article DOI: 10.1021/jm070559a
BindingDB Entry DOI: 10.7270/Q218379R
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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n/an/a 1.16E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant butyrylcholinesterase


J Med Chem 50: 4882-97 (2007)


Article DOI: 10.1021/jm070559a
BindingDB Entry DOI: 10.7270/Q218379R
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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n/an/a 1.17E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against butyrylcholinesterase (BChE) in human erythrocyte


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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n/an/a 170n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase in human erythrocytes


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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n/an/a 170n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity on Acetylcholinesterase (AChE) from human erythrocytes


J Med Chem 45: 3286-95 (2002)


BindingDB Entry DOI: 10.7270/Q20R9QP8
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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n/an/a 1.16E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE by Ellman's assay


J Med Chem 51: 7308-12 (2009)


Article DOI: 10.1021/jm8009684
BindingDB Entry DOI: 10.7270/Q2MW2J3W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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n/an/a 104n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of AChE


Eur J Med Chem 45: 1167-72 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.038
BindingDB Entry DOI: 10.7270/Q25H7GFM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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n/an/a 170n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of AChE


J Med Chem 53: 5906-14 (2010)


Article DOI: 10.1021/jm100293f
BindingDB Entry DOI: 10.7270/Q2B56JXF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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n/an/a 170n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman's assay


J Med Chem 51: 7308-12 (2009)


Article DOI: 10.1021/jm8009684
BindingDB Entry DOI: 10.7270/Q2MW2J3W
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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n/an/a 1.17E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of Butyrylcholinesterase (BChE) of human erythrocytes [-log IC50 (uM)]


J Med Chem 41: 4186-9 (1998)

Checked by Author
Article DOI: 10.1021/jm9810452
BindingDB Entry DOI: 10.7270/Q2HH6KRM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
PDB
MMDB

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KEGG

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 170n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (AChE) of human erythrocytes


J Med Chem 41: 4186-9 (1998)

Checked by Author
Article DOI: 10.1021/jm9810452
BindingDB Entry DOI: 10.7270/Q2HH6KRM
More data for this
Ligand-Target Pair