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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50055159'   
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


(Mus musculus (mouse))
BDBM50055159
PNG
(CHEMBL136916 | CHEMBL150001 | Trimethyl-(4-oxo-pen...)
Show SMILES CC(=O)CCC[N+](C)(C)C
Show InChI InChI=1S/C8H18NO/c1-8(10)6-5-7-9(2,3)4/h5-7H2,1-4H3/q+1
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Article
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2.30E+4n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50055159
PNG
(CHEMBL136916 | CHEMBL150001 | Trimethyl-(4-oxo-pen...)
Show SMILES CC(=O)CCC[N+](C)(C)C
Show InChI InChI=1S/C8H18NO/c1-8(10)6-5-7-9(2,3)4/h5-7H2,1-4H3/q+1
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n/an/a 8.47E+4n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055159
PNG
(CHEMBL136916 | CHEMBL150001 | Trimethyl-(4-oxo-pen...)
Show SMILES CC(=O)CCC[N+](C)(C)C
Show InChI InChI=1S/C8H18NO/c1-8(10)6-5-7-9(2,3)4/h5-7H2,1-4H3/q+1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 8.48E+4n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)