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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50304322'   
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


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50304322
PNG
((1R,9R)-13-Eth-(E)-ylidene-1-{[1-(4-methoxy-phenyl...)
Show SMILES COc1ccc(\C=N\[C@@]23CC(C)=C[C@@H](Cc4[nH]c(=O)ccc24)\C3=C/C)cc1
Show InChI InChI=1S/C23H24N2O2/c1-4-19-17-11-15(2)13-23(19,20-9-10-22(26)25-21(20)12-17)24-14-16-5-7-18(27-3)8-6-16/h4-11,14,17H,12-13H2,1-3H3,(H,25,26)/b19-4+,24-14+/t17-,23+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.0246n/an/an/an/an/an/a



The Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Torpedo california AChE by Ellman's method


Bioorg Med Chem 17: 6937-41 (2009)


Article DOI: 10.1016/j.bmc.2009.08.017
BindingDB Entry DOI: 10.7270/Q2J966GQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50304322
PNG
((1R,9R)-13-Eth-(E)-ylidene-1-{[1-(4-methoxy-phenyl...)
Show SMILES COc1ccc(\C=N\[C@@]23CC(C)=C[C@@H](Cc4[nH]c(=O)ccc24)\C3=C/C)cc1
Show InChI InChI=1S/C23H24N2O2/c1-4-19-17-11-15(2)13-23(19,20-9-10-22(26)25-21(20)12-17)24-14-16-5-7-18(27-3)8-6-16/h4-11,14,17H,12-13H2,1-3H3,(H,25,26)/b19-4+,24-14+/t17-,23+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 31n/an/an/an/an/an/a



The Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human AChE by Ellman's method


Bioorg Med Chem 17: 6937-41 (2009)


Article DOI: 10.1016/j.bmc.2009.08.017
BindingDB Entry DOI: 10.7270/Q2J966GQ
More data for this
Ligand-Target Pair