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BDBM50443028 CHEMBL3087815

SMILES: CCN(CC)CCNS(=O)(=O)c1cccc(c1)C(F)(F)F

InChI Key: InChIKey=LCVUXYUASXEIMC-UHFFFAOYSA-N

Data: 1 IC50  1 Kd

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 2 hits for monomerid = 50443028   
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))
BDBM50443028
PNG
(CHEMBL3087815)
Show SMILES CCN(CC)CCNS(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H19F3N2O2S/c1-3-18(4-2)9-8-17-21(19,20)12-7-5-6-11(10-12)13(14,15)16/h5-7,10,17H,3-4,8-9H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 2.20E+4n/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)
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50443028
PNG
(CHEMBL3087815)
Show SMILES CCN(CC)CCNS(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H19F3N2O2S/c1-3-18(4-2)9-8-17-21(19,20)12-7-5-6-11(10-12)13(14,15)16/h5-7,10,17H,3-4,8-9H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 1.48E+4n/an/an/an/an/a



Ume£ University

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE by isothermal titration calorimetry


J Med Chem 56: 7615-24 (2013)

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