BDBM50055166 CHEMBL136229::CHEMBL150054::Hexyl-trimethyl-ammonium; iodide::SAMPL5, OA-G3

SMILES CCCCCC[N+](C)(C)C

InChI Key InChIKey=XTPRURKTXNFVQT-UHFFFAOYSA-N

Data  2 IC50  2 Kd  2 ITC

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50055166   

TargetAcetylcholinesterase(Pacific electric ray)
University of North Carolina

Curated by ChEMBL
LigandPNGBDBM50055166(CHEMBL136229 | CHEMBL150054 | Hexyl-trimethyl-ammo...)
Affinity DataIC50:  8.16E+5nMAssay Description:Inhibitory activity against AcetylcholinesteraseMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

Host:PNGBDBM197309(SAMPL5, OAMe | SAMPL5, TEMOA)
University of California San Diego

LigandPNGBDBM50055166(CHEMBL136229 | CHEMBL150054 | Hexyl-trimethyl-ammo...)
Affinity DataKd:  4.33E+4nMpH: 11.5 T: 4.85°CAssay Description:The NMR experiments were carried out in 10 mM sodium phosphate buffer at a pH of 11.3, while the ITC experiments were performed in 50 mM sodium phosp...More data for this Ligand-Host Pair
Host InfoPC cidPC sid
In DepthDetails ArticlePubMed

Host:PNGBDBM197287(SAMPL4, OA)
University of California San Diego

LigandPNGBDBM50055166(CHEMBL136229 | CHEMBL150054 | Hexyl-trimethyl-ammo...)
Affinity DataKd:  1.94E+5nMpH: 11.5 T: 4.85°CAssay Description:The NMR experiments were carried out in 10 mM sodium phosphate buffer at a pH of 11.3, while the ITC experiments were performed in 50 mM sodium phosp...More data for this Ligand-Host Pair
Host InfoPC cidPC sid
In DepthDetails ArticlePubMed

TargetAcetylcholinesterase(Human)
Harvard University

Curated by ChEMBL
LigandPNGBDBM50055166(CHEMBL136229 | CHEMBL150054 | Hexyl-trimethyl-ammo...)
Affinity DataIC50:  8.17E+5nMAssay Description:Inhibition acetylcholinesterase (AChE) enzyme.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 50055166   

HostPNGBDBM197287(SAMPL4, OA)
University of California San Diego

GuestPNGBDBM50055166(CHEMBL136229 | CHEMBL150054 | Hexyl-trimethyl-ammo...)
ITC DataΔG°: -5.06kcal/mole logk: 5.16E+3
pH: 11.3 T: 24.85°C 
Cell InfoPC cidPC sid
In DepthDetails ArticlePubMed
HostPNGBDBM197309(SAMPL5, OAMe | SAMPL5, TEMOA)
University of California San Diego

GuestPNGBDBM50055166(CHEMBL136229 | CHEMBL150054 | Hexyl-trimethyl-ammo...)
ITC DataΔG°: -5.95kcal/mole logk: 2.31E+4
pH: 11.3 T: 24.85°C 
Cell InfoPC cidPC sid
In DepthDetails ArticlePubMed