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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50509716'   
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))
BDBM50509716
PNG
(CHEMBL4445026)
Show SMILES Cl.C(Oc1ccc(\C=N\Nc2c3CCCCc3nc3ccccc23)cc1)c1cn(nn1)-c1ccccc1
Show InChI InChI=1S/C29H26N6O/c1-2-8-23(9-3-1)35-19-22(32-34-35)20-36-24-16-14-21(15-17-24)18-30-33-29-25-10-4-6-12-27(25)31-28-13-7-5-11-26(28)29/h1-4,6,8-10,12,14-19H,5,7,11,13,20H2,(H,31,33)/b30-18+
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UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 900n/an/an/an/an/an/a



Alexandria University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for...


Eur J Med Chem 167: 161-186 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.012
BindingDB Entry DOI: 10.7270/Q2V69NVX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50509716
PNG
(CHEMBL4445026)
Show SMILES Cl.C(Oc1ccc(\C=N\Nc2c3CCCCc3nc3ccccc23)cc1)c1cn(nn1)-c1ccccc1
Show InChI InChI=1S/C29H26N6O/c1-2-8-23(9-3-1)35-19-22(32-34-35)20-36-24-16-14-21(15-17-24)18-30-33-29-25-10-4-6-12-27(25)31-28-13-7-5-11-26(28)29/h1-4,6,8-10,12,14-19H,5,7,11,13,20H2,(H,31,33)/b30-18+
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 917n/an/an/an/an/an/a



Alexandria University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins by spectrophotometry based Ellman's method


Eur J Med Chem 167: 161-186 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.012
BindingDB Entry DOI: 10.7270/Q2V69NVX
More data for this
Ligand-Target Pair