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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50204754'   
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))
BDBM50204754
PNG
(CHEMBL3985059)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccc(F)cc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H28FNO3/c1-28-22-13-18-12-19(24(27)21(18)14-23(22)29-2)11-16-7-9-26(10-8-16)15-17-3-5-20(25)6-4-17/h3-6,13-14,16,19H,7-12,15H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 41n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up ...


Eur J Med Chem 123: 282-297 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.052
BindingDB Entry DOI: 10.7270/Q2ZW1NW5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50204754
PNG
(CHEMBL3985059)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccc(F)cc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H28FNO3/c1-28-22-13-18-12-19(24(27)21(18)14-23(22)29-2)11-16-7-9-26(10-8-16)15-17-3-5-20(25)6-4-17/h3-6,13-14,16,19H,7-12,15H2,1-2H3
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 130n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 m...


Eur J Med Chem 123: 282-297 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.052
BindingDB Entry DOI: 10.7270/Q2ZW1NW5
More data for this
Ligand-Target Pair