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BDBM50443031 CHEMBL3087804

SMILES: CCN(CC)CCNS(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+]([O-])=O)cc1

InChI Key: InChIKey=NBPRMWUQGSKNES-UHFFFAOYSA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50443031   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50443031
PNG
(CHEMBL3087804)
Show SMILES CCN(CC)CCNS(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H22ClN3O5S/c1-3-21(4-2)13-12-20-28(25,26)15-10-8-14(9-11-15)27-18-16(19)6-5-7-17(18)22(23)24/h5-11,20H,3-4,12-13H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
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AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 2.50E+3n/an/an/an/an/an/a



Ume£ University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method


J Med Chem 56: 7615-24 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)