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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50251345'   
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))
BDBM50251345
PNG
(CHEMBL4084842)
Show SMILES [Br-].COc1cc2C\C(=C/c3cc[n+](Cc4cccc(C)c4)cc3)C(=O)c2cc1OC
Show InChI InChI=1S/C25H24NO3/c1-17-5-4-6-19(11-17)16-26-9-7-18(8-10-26)12-21-13-20-14-23(28-2)24(29-3)15-22(20)25(21)27/h4-12,14-15H,13,16H2,1-3H3/q+1/b21-12+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Experiment Center of Teaching& Learning, Shanghai University of Traditional Chinese Medicine, Shanghai 201203, China.

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to ...


Eur J Med Chem 133: 184-196 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.045
BindingDB Entry DOI: 10.7270/Q2FB55C0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50251345
PNG
(CHEMBL4084842)
Show SMILES [Br-].COc1cc2C\C(=C/c3cc[n+](Cc4cccc(C)c4)cc3)C(=O)c2cc1OC
Show InChI InChI=1S/C25H24NO3/c1-17-5-4-6-19(11-17)16-26-9-7-18(8-10-26)12-21-13-20-14-23(28-2)24(29-3)15-22(20)25(21)27/h4-12,14-15H,13,16H2,1-3H3/q+1/b21-12+
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.20n/an/an/an/an/an/a



Experiment Center of Teaching& Learning, Shanghai University of Traditional Chinese Medicine, Shanghai 201203, China.

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 s...


Eur J Med Chem 133: 184-196 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.045
BindingDB Entry DOI: 10.7270/Q2FB55C0
More data for this
Ligand-Target Pair