BDBM36173 1-butanol::1-butanol-d10::CHEMBL14245

SMILES CCCCO

InChI Key InChIKey=LRHPLDYGYMQRHN-UHFFFAOYSA-N

Data  1 KI  6 ITC

PDB links: 29 PDB IDs match this monomer.

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 36173   

TargetCholine O-acetyltransferase(RAT)
TBA

Curated by ChEMBL
LigandPNGBDBM36173(1-butanol | 1-butanol-d10 | CHEMBL14245)
Affinity DataKi:  4.70E+7nMAssay Description:Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(com)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

Activity Spreadsheet -- ITC Data from BindingDB

Found 6 hits for monomerid = 36173   

HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Japan Science and Technology Agency

GuestPNGBDBM36173(1-butanol | 1-butanol-d10 | CHEMBL14245)
ITC DataΔG°: -2.59kcal/mole −TΔS°: 0.0214kcal/mole ΔH°: -2.60kcal/mole logk: 79.5
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Japan Science and Technology Agency

GuestPNGBDBM36173(1-butanol | 1-butanol-d10 | CHEMBL14245)
ITC DataΔG°: -2.62kcal/mole −TΔS°: -0.0641kcal/mole ΔH°: -2.56kcal/mole logk: 83.8
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Japan Science and Technology Agency

GuestPNGBDBM36173(1-butanol | 1-butanol-d10 | CHEMBL14245)
ITC DataΔG°: -2.54kcal/mole −TΔS°: 0.0427kcal/mole ΔH°: -2.58kcal/mole logk: 73
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Japan Science and Technology Agency

GuestPNGBDBM36173(1-butanol | 1-butanol-d10 | CHEMBL14245)
ITC DataΔG°: -2.59kcal/mole −TΔS°: -0.150kcal/mole ΔH°: -2.44kcal/mole logk: 79
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Nist

GuestPNGBDBM36173(1-butanol | 1-butanol-d10 | CHEMBL14245)
ITC DataΔG°: -1.65kcal/mole −TΔS°: -2.67kcal/mole ΔH°: 1.03kcal/mole logk: 16
pH: 6.9 T: 25.00°C 
In DepthDetails Article
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Japan Science and Technology Agency

GuestPNGBDBM36173(1-butanol | 1-butanol-d10 | CHEMBL14245)
ITC DataΔG°: -2.60kcal/mole −TΔS°: 0.214kcal/mole ΔH°: -2.77kcal/mole logk: 79.7
pH: 6.9 T: 25.00°C 
In DepthDetails Article