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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50005498'   
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))
BDBM50005498
PNG
(CHEMBL12781 | {5-[4'-(5-Dimethylaminomethyl-furan-...)
Show SMILES CN(C)Cc1ccc(CSCc2ccc(cc2)-c2ccc(CSCc3ccc(CN(C)C)o3)cc2)o1
Show InChI InChI=1S/C30H36N2O2S2/c1-31(2)17-27-13-15-29(33-27)21-35-19-23-5-9-25(10-6-23)26-11-7-24(8-12-26)20-36-22-30-16-14-28(34-30)18-32(3)4/h5-16H,17-22H2,1-4H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 180n/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholinesterase-I


J Med Chem 35: 1102-8 (1992)


BindingDB Entry DOI: 10.7270/Q28K79QR
More data for this
Ligand-Target Pair