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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50053435'   
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))
BDBM50053435
PNG
(CHEMBL3323035)
Show SMILES C(COc1ccc2N=C3CCCN3Cc2c1)CN1CCCCC1 |t:7|
Show InChI InChI=1S/C19H27N3O/c1-2-9-21(10-3-1)11-5-13-23-17-7-8-18-16(14-17)15-22-12-4-6-19(22)20-18/h7-8,14H,1-6,9-13,15H2
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Article
PubMed
n/an/a 34n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human erythrocyte AChE using ATC iodide as substrate preincubated with enzyme for 4.5 mins followed by substrate addition and measured ...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112743
BindingDB Entry DOI: 10.7270/Q2P272S9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50053435
PNG
(CHEMBL3323035)
Show SMILES C(COc1ccc2N=C3CCCN3Cc2c1)CN1CCCCC1 |t:7|
Show InChI InChI=1S/C19H27N3O/c1-2-9-21(10-3-1)11-5-13-23-17-7-8-18-16(14-17)15-22-12-4-6-19(22)20-18/h7-8,14H,1-6,9-13,15H2
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Article
PubMed
n/an/a 34n/an/an/an/an/an/a



Universit£t Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human AChE


Bioorg Med Chem 22: 4867-81 (2014)


Article DOI: 10.1016/j.bmc.2014.06.045
BindingDB Entry DOI: 10.7270/Q25X2BK0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50053435
PNG
(CHEMBL3323035)
Show SMILES C(COc1ccc2N=C3CCCN3Cc2c1)CN1CCCCC1 |t:7|
Show InChI InChI=1S/C19H27N3O/c1-2-9-21(10-3-1)11-5-13-23-17-7-8-18-16(14-17)15-22-12-4-6-19(22)20-18/h7-8,14H,1-6,9-13,15H2
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Article
PubMed
n/an/a 34n/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of human AChE


Eur J Med Chem 180: 690-706 (2019)


Article DOI: 10.1016/j.ejmech.2019.07.040
BindingDB Entry DOI: 10.7270/Q2222Z25
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50053435
PNG
(CHEMBL3323035)
Show SMILES C(COc1ccc2N=C3CCCN3Cc2c1)CN1CCCCC1 |t:7|
Show InChI InChI=1S/C19H27N3O/c1-2-9-21(10-3-1)11-5-13-23-17-7-8-18-16(14-17)15-22-12-4-6-19(22)20-18/h7-8,14H,1-6,9-13,15H2
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PC sid
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Article
PubMed
n/an/a 67n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2...


Bioorg Med Chem Lett 26: 4140-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.054
BindingDB Entry DOI: 10.7270/Q2XD155T
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50053435
PNG
(CHEMBL3323035)
Show SMILES C(COc1ccc2N=C3CCCN3Cc2c1)CN1CCCCC1 |t:7|
Show InChI InChI=1S/C19H27N3O/c1-2-9-21(10-3-1)11-5-13-23-17-7-8-18-16(14-17)15-22-12-4-6-19(22)20-18/h7-8,14H,1-6,9-13,15H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 67n/an/an/an/an/an/a



Universit£t Regensburg

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE


Bioorg Med Chem 22: 4867-81 (2014)


Article DOI: 10.1016/j.bmc.2014.06.045
BindingDB Entry DOI: 10.7270/Q25X2BK0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50053435
PNG
(CHEMBL3323035)
Show SMILES C(COc1ccc2N=C3CCCN3Cc2c1)CN1CCCCC1 |t:7|
Show InChI InChI=1S/C19H27N3O/c1-2-9-21(10-3-1)11-5-13-23-17-7-8-18-16(14-17)15-22-12-4-6-19(22)20-18/h7-8,14H,1-6,9-13,15H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 67n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2...


Bioorg Med Chem Lett 26: 4140-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.054
BindingDB Entry DOI: 10.7270/Q2XD155T
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50053435
PNG
(CHEMBL3323035)
Show SMILES C(COc1ccc2N=C3CCCN3Cc2c1)CN1CCCCC1 |t:7|
Show InChI InChI=1S/C19H27N3O/c1-2-9-21(10-3-1)11-5-13-23-17-7-8-18-16(14-17)15-22-12-4-6-19(22)20-18/h7-8,14H,1-6,9-13,15H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 67n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Electric eel AChE using ATC iodide as substrate preincubated with enzyme for 4.5 mins followed by substrate addition and measured after...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112743
BindingDB Entry DOI: 10.7270/Q2P272S9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50053435
PNG
(CHEMBL3323035)
Show SMILES C(COc1ccc2N=C3CCCN3Cc2c1)CN1CCCCC1 |t:7|
Show InChI InChI=1S/C19H27N3O/c1-2-9-21(10-3-1)11-5-13-23-17-7-8-18-16(14-17)15-22-12-4-6-19(22)20-18/h7-8,14H,1-6,9-13,15H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 69n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113949
BindingDB Entry DOI: 10.7270/Q2M90DP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50053435
PNG
(CHEMBL3323035)
Show SMILES C(COc1ccc2N=C3CCCN3Cc2c1)CN1CCCCC1 |t:7|
Show InChI InChI=1S/C19H27N3O/c1-2-9-21(10-3-1)11-5-13-23-17-7-8-18-16(14-17)15-22-12-4-6-19(22)20-18/h7-8,14H,1-6,9-13,15H2
PDB
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NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113949
BindingDB Entry DOI: 10.7270/Q2M90DP7
More data for this
Ligand-Target Pair