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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50004669'   
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))
BDBM50004669
PNG
(CHEMBL106782 | N-[2-(5-Dimethylaminomethyl-furan-2...)
Show SMILES CCCNc1cc(NCCSCc2ccc(CN(C)C)o2)c(cc1[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C19H27N5O5S/c1-4-7-20-16-10-17(19(24(27)28)11-18(16)23(25)26)21-8-9-30-13-15-6-5-14(29-15)12-22(2)3/h5-6,10-11,20-21H,4,7-9,12-13H2,1-3H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 260n/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
In vitro inhibition of human acetylcholinesterase.


J Med Chem 35: 3141-7 (1992)


BindingDB Entry DOI: 10.7270/Q200012X
More data for this
Ligand-Target Pair