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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50079362'   
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))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
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16n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin)


Eur J Med Chem 162: 234-248 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.064
BindingDB Entry DOI: 10.7270/Q2T72MRJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
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n/an/a 16n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128873
BindingDB Entry DOI: 10.7270/Q2TT4VX9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
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n/an/a 16n/an/an/an/an/an/a



Jining Medical University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition by Ellman's meth...


Eur J Med Chem 169: 200-223 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.076
BindingDB Entry DOI: 10.7270/Q2MS3X47
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
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n/an/a 16n/an/an/an/an/an/a



CERMN

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate by Ellman' method


J Med Chem 58: 3172-87 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00115
BindingDB Entry DOI: 10.7270/Q2HQ41MH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
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n/an/a 16n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed type competitive inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition me...


Eur J Med Chem 158: 463-477 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.031
BindingDB Entry DOI: 10.7270/Q26H4M3Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
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US Patent
n/an/a 63n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)


BindingDB Entry DOI: 10.7270/Q23J3G2W
More data for this
Ligand-Target Pair