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BDBM10624 1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-one dibromide::4-(5-{4-[dimethyl(prop-2-en-1-yl)aminiumyl]phenyl}-3-oxopentyl)-N,N-dimethyl-N-(prop-2-en-1-yl)anilinium dibromide::BW284c51::CHEMBL140020::CHEMBL464538

SMILES: C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1

InChI Key: InChIKey=ZAEXMNKDGJNLTA-UHFFFAOYSA-N

Data: 10 KI  16 IC50

PDB links: 3 PDB IDs match this monomer.

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 26 hits for monomerid = 10624   
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
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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10n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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10n/an/an/an/an/an/an/an/a



University of Defence

Curated by ChEMBL


Assay Description
Dissociation constant for enzyme-inhibitor complex of human recombinant AChE by Lineweaver-Burk plot analysis


Eur J Med Chem 46: 811-8 (2011)


Article DOI: 10.1016/j.ejmech.2010.12.011
BindingDB Entry DOI: 10.7270/Q2PR7W8D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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10n/an/an/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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10n/an/an/an/an/an/an/an/a



University of Defence

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex by Lineweaver-Burk plot


Bioorg Med Chem Lett 21: 150-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.051
BindingDB Entry DOI: 10.7270/Q2542PK6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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50n/an/an/an/an/an/an/an/a



University of Defence

Curated by ChEMBL


Assay Description
Dissociation constant for enzyme-inhibitor-substrate complex of human recombinant AChE by Lineweaver-Burk plot analysis


Eur J Med Chem 46: 811-8 (2011)


Article DOI: 10.1016/j.ejmech.2010.12.011
BindingDB Entry DOI: 10.7270/Q2PR7W8D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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50n/an/an/an/an/an/an/an/a



University of Defence

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex by Lineweaver-Burk plot


Bioorg Med Chem Lett 21: 150-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.051
BindingDB Entry DOI: 10.7270/Q2542PK6
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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50n/an/an/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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50n/an/an/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Non competitive inhibition of human recombinant AChE using ATChCl as substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 23: 6663-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.043
BindingDB Entry DOI: 10.7270/Q2ZG6TR6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Bos taurus (bovine))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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57n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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800n/an/an/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 23: 6663-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.043
BindingDB Entry DOI: 10.7270/Q2ZG6TR6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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n/an/a 3.54E+5n/an/an/an/an/an/a



University of Defence

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE by Lineweaver-Burk plot analysis


Eur J Med Chem 46: 811-8 (2011)


Article DOI: 10.1016/j.ejmech.2010.12.011
BindingDB Entry DOI: 10.7270/Q2PR7W8D
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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n/an/a 8n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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n/an/a 8n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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n/an/a 3.54E+5n/an/an/an/an/an/a



University of Defence

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Bioorg Med Chem Lett 21: 150-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.051
BindingDB Entry DOI: 10.7270/Q2542PK6
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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n/an/a 30n/an/an/an/an/an/a



University of Defence

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


Bioorg Med Chem Lett 21: 150-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.051
BindingDB Entry DOI: 10.7270/Q2542PK6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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n/an/a 30n/an/an/an/an/an/a



University of Defence

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis


Eur J Med Chem 46: 811-8 (2011)


Article DOI: 10.1016/j.ejmech.2010.12.011
BindingDB Entry DOI: 10.7270/Q2PR7W8D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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n/an/a 3.54E+5n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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n/an/a 30n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte recombinant AChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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n/an/a 10n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


J Nat Prod 60: 842-3 (1997)


Article DOI: 10.1021/np9701236
BindingDB Entry DOI: 10.7270/Q2CR5TCC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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n/an/a 63n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of electric eel AchE by Ellman's method


J Med Chem 51: 6400-9 (2008)


Article DOI: 10.1021/jm800564y
BindingDB Entry DOI: 10.7270/Q2RV0NJ3
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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n/an/a 2.55E+5n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuchE by Ellman's method


J Med Chem 51: 6400-9 (2008)


Article DOI: 10.1021/jm800564y
BindingDB Entry DOI: 10.7270/Q2RV0NJ3
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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n/an/a 8n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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n/an/a 30n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins by Ellman's method


Bioorg Med Chem Lett 23: 6663-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.043
BindingDB Entry DOI: 10.7270/Q2ZG6TR6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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n/an/a 3.54E+5n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE after 5 mins by Ellman's method


Bioorg Med Chem Lett 23: 6663-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.043
BindingDB Entry DOI: 10.7270/Q2ZG6TR6
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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n/an/a 18n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 412 nm were recorded for 5 min with ...


J Med Chem 49: 2174-85 (2006)


Article DOI: 10.1021/jm050578p
BindingDB Entry DOI: 10.7270/Q2S75DJ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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n/an/a 4.80E+4n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 412 nm were recorded for 5 min with ...


J Med Chem 49: 2174-85 (2006)


Article DOI: 10.1021/jm050578p
BindingDB Entry DOI: 10.7270/Q2S75DJ6
More data for this
Ligand-Target Pair