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BDBM8978 (Propylcarbonylthioethyl)trimethylammonium iodide::CHEMBL139908::CHEMBL148530::[2-(butanoylsulfanyl)ethyl]trimethylazanium iodide::butyrylthiocholine::butyrylthiocholine chloride

SMILES: CCCC(=O)SCC[N+](C)(C)C

InChI Key: InChIKey=AWBGQVBMGBZGLS-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 2 PDB IDs match 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 = 8978   
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


(Homo sapiens (human))
BDBM8978
PNG
((Propylcarbonylthioethyl)trimethylammonium iodide ...)
Show SMILES CCCC(=O)SCC[N+](C)(C)C
Show InChI InChI=1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 1.26E+5n/an/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Inhibition acetylcholinesterase (AChE) enzyme.


J Med Chem 40: 4360-71 (1998)

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


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM8978
PNG
((Propylcarbonylthioethyl)trimethylammonium iodide ...)
Show SMILES CCCC(=O)SCC[N+](C)(C)C
Show InChI InChI=1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.30n/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)

More data for this
Ligand-Target Pair