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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50002843'   
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


(Electrophorus electricus (Electric eel))
BDBM50002843
PNG
(CHEMBL3233935)
Show SMILES Oc1cc2[nH]c(=O)c(C(=O)NCC3CCN(Cc4ccccc4)CC3)c(O)c2cc1O
Show InChI InChI=1S/C23H25N3O5/c27-18-10-16-17(11-19(18)28)25-23(31)20(21(16)29)22(30)24-12-14-6-8-26(9-7-14)13-15-4-2-1-3-5-15/h1-5,10-11,14,27-28H,6-9,12-13H2,(H,24,30)(H2,25,29,31)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 480n/an/an/an/an/an/a



Universit£ de Franche Comt£

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measure...


Bioorg Med Chem 22: 2496-507 (2014)


Article DOI: 10.1016/j.bmc.2014.02.046
BindingDB Entry DOI: 10.7270/Q28K7BMT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50002843
PNG
(CHEMBL3233935)
Show SMILES Oc1cc2[nH]c(=O)c(C(=O)NCC3CCN(Cc4ccccc4)CC3)c(O)c2cc1O
Show InChI InChI=1S/C23H25N3O5/c27-18-10-16-17(11-19(18)28)25-23(31)20(21(16)29)22(30)24-12-14-6-8-26(9-7-14)13-15-4-2-1-3-5-15/h1-5,10-11,14,27-28H,6-9,12-13H2,(H,24,30)(H2,25,29,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 980n/an/an/an/an/an/a



Universit£ de Franche Comt£

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challeng...


Bioorg Med Chem 22: 2496-507 (2014)


Article DOI: 10.1016/j.bmc.2014.02.046
BindingDB Entry DOI: 10.7270/Q28K7BMT
More data for this
Ligand-Target Pair