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BDBM10692 3-{[methyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})amino]methyl}phenyl N-methylcarbamate::CHEMBL340427::Xanthostigmine::aminoalkoxyheteroaryl deriv. 8

SMILES: CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1

InChI Key: InChIKey=DNSUFPJFKSCBRT-UHFFFAOYSA-N

Data: 9 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 9 hits for monomerid = 10692   
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))
BDBM10692
PNG
(3-{[methyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})...)
Show SMILES CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1
Show InChI InChI=1S/C26H26N2O5/c1-27-26(30)32-20-8-5-7-18(15-20)17-28(2)13-6-14-31-19-11-12-22-24(16-19)33-23-10-4-3-9-21(23)25(22)29/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3,(H,27,30)
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n/an/a 0.300n/an/an/an/a8.037



University of Bologna



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 41: 3976-86 (1998)


Article DOI: 10.1021/jm9810046
BindingDB Entry DOI: 10.7270/Q2KH0KJ8
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10692
PNG
(3-{[methyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})...)
Show SMILES CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1
Show InChI InChI=1S/C26H26N2O5/c1-27-26(30)32-20-8-5-7-18(15-20)17-28(2)13-6-14-31-19-11-12-22-24(16-19)33-23-10-4-3-9-21(23)25(22)29/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3,(H,27,30)
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n/an/a 48n/an/an/an/an/an/a



University of Bologna



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 41: 3976-86 (1998)


Article DOI: 10.1021/jm9810046
BindingDB Entry DOI: 10.7270/Q2KH0KJ8
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10692
PNG
(3-{[methyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})...)
Show SMILES CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1
Show InChI InChI=1S/C26H26N2O5/c1-27-26(30)32-20-8-5-7-18(15-20)17-28(2)13-6-14-31-19-11-12-22-24(16-19)33-23-10-4-3-9-21(23)25(22)29/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3,(H,27,30)
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n/an/a 0.300n/an/an/an/a8.037



University of Bologna



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 48: 4444-56 (2005)


Article DOI: 10.1021/jm049515h
BindingDB Entry DOI: 10.7270/Q2R78CF8
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10692
PNG
(3-{[methyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})...)
Show SMILES CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1
Show InChI InChI=1S/C26H26N2O5/c1-27-26(30)32-20-8-5-7-18(15-20)17-28(2)13-6-14-31-19-11-12-22-24(16-19)33-23-10-4-3-9-21(23)25(22)29/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3,(H,27,30)
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n/an/a 48n/an/an/an/an/an/a



University of Bologna



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 48: 4444-56 (2005)


Article DOI: 10.1021/jm049515h
BindingDB Entry DOI: 10.7270/Q2R78CF8
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10692
PNG
(3-{[methyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})...)
Show SMILES CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1
Show InChI InChI=1S/C26H26N2O5/c1-27-26(30)32-20-8-5-7-18(15-20)17-28(2)13-6-14-31-19-11-12-22-24(16-19)33-23-10-4-3-9-21(23)25(22)29/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3,(H,27,30)
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n/an/a 0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human AChE


ACS Med Chem Lett 3: 182-186 (2012)


Article DOI: 10.1021/ml200313p
BindingDB Entry DOI: 10.7270/Q29W0GJB
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10692
PNG
(3-{[methyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})...)
Show SMILES CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1
Show InChI InChI=1S/C26H26N2O5/c1-27-26(30)32-20-8-5-7-18(15-20)17-28(2)13-6-14-31-19-11-12-22-24(16-19)33-23-10-4-3-9-21(23)25(22)29/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3,(H,27,30)
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n/an/a 0.300n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AchE


Bioorg Med Chem 15: 575-85 (2006)


Article DOI: 10.1016/j.bmc.2006.09.026
BindingDB Entry DOI: 10.7270/Q2JS9Q2H
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10692
PNG
(3-{[methyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})...)
Show SMILES CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1
Show InChI InChI=1S/C26H26N2O5/c1-27-26(30)32-20-8-5-7-18(15-20)17-28(2)13-6-14-31-19-11-12-22-24(16-19)33-23-10-4-3-9-21(23)25(22)29/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3,(H,27,30)
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n/an/a 0.300n/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
Cholinesterases


(Homo sapiens (Human))
BDBM10692
PNG
(3-{[methyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})...)
Show SMILES CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1
Show InChI InChI=1S/C26H26N2O5/c1-27-26(30)32-20-8-5-7-18(15-20)17-28(2)13-6-14-31-19-11-12-22-24(16-19)33-23-10-4-3-9-21(23)25(22)29/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3,(H,27,30)
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n/an/a 0.300n/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
Cholinesterases


(Homo sapiens (Human))
BDBM10692
PNG
(3-{[methyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})...)
Show SMILES CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1
Show InChI InChI=1S/C26H26N2O5/c1-27-26(30)32-20-8-5-7-18(15-20)17-28(2)13-6-14-31-19-11-12-22-24(16-19)33-23-10-4-3-9-21(23)25(22)29/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3,(H,27,30)
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n/an/a 48n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum BuChE


Bioorg Med Chem 15: 575-85 (2006)


Article DOI: 10.1016/j.bmc.2006.09.026
BindingDB Entry DOI: 10.7270/Q2JS9Q2H
More data for this
Ligand-Target Pair