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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50005504'   
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))
BDBM50005504
PNG
(CHEMBL13206 | N-((5-Ethylsulfanylmethyl-furan-2-yl...)
Show SMILES CN(C)Cc1ccc(CSCCNCC(=NCCSCc2ccc(CN(C)C)o2)[N+]([O-])=O)o1 |w:15.15|
Show InChI InChI=1S/C22H35N5O4S2/c1-25(2)14-18-5-7-20(30-18)16-32-11-9-23-13-22(27(28)29)24-10-12-33-17-21-8-6-19(31-21)15-26(3)4/h5-8,23H,9-17H2,1-4H3
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 74n/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of human Acetylcholinesterase


J Med Chem 35: 1102-8 (1992)


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