BDBM50240408 1-hexanecarboxylate::CH3-[CH2]5-COO(-)::enanthate::enanthylate::heptanoate::heptanoic acid, ion(1-)::heptoate::heptylate::n-heptanoate::n-heptoate::n-heptylate::oenanthate::oenanthylate

SMILES CCCCCCC([O-])=O

InChI Key InChIKey=MNWFXJYAOYHMED-UHFFFAOYSA-M

Data  2 KI  6 ITC

PDB links: 7 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:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50240408   

TargetSolute carrier family 22 member 20(Mus musculus)
University Of California

Curated by ChEMBL
LigandPNGBDBM50240408(1-hexanecarboxylate | CH3-[CH2]5-COO(-) | enanthat...)
Affinity DataKi:  8.20E+3nMAssay Description:Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hrMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSolute carrier family 22 member 6(Mus musculus)
University Of California

Curated by ChEMBL
LigandPNGBDBM50240408(1-hexanecarboxylate | CH3-[CH2]5-COO(-) | enanthat...)
Affinity DataKi:  1.67E+4nMAssay Description:Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hrMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

Activity Spreadsheet -- ITC Data from BindingDB

Found 6 hits for monomerid = 50240408   

HostPNGBDBM11(beta-cyclodextrin | betadex)
Nist

GuestPNGBDBM50240408(1-hexanecarboxylate | CH3-[CH2]5-COO(-) | enanthat...)
ITC DataΔG°: -3.39kcal/mole −TΔS°: -3.81kcal/mole ΔH°: 0.418kcal/mole logk: 301
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...)
Nist

GuestPNGBDBM50240408(1-hexanecarboxylate | CH3-[CH2]5-COO(-) | enanthat...)
ITC DataΔG°: -3.99kcal/mole −TΔS°: 0.199kcal/mole ΔH°: -4.19kcal/mole logk: 843
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...)
Nist

GuestPNGBDBM50240408(1-hexanecarboxylate | CH3-[CH2]5-COO(-) | enanthat...)
ITC DataΔG°: -3.97kcal/mole −TΔS°: -0.632kcal/mole ΔH°: -3.34kcal/mole logk: 1.04E+3
pH: 6.9 T: 14.50°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Nist

GuestPNGBDBM50240408(1-hexanecarboxylate | CH3-[CH2]5-COO(-) | enanthat...)
ITC DataΔG°: -3.97kcal/mole −TΔS°: 0.271kcal/mole ΔH°: -4.23kcal/mole logk: 815
pH: 6.9 T: 25.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Nist

GuestPNGBDBM50240408(1-hexanecarboxylate | CH3-[CH2]5-COO(-) | enanthat...)
ITC DataΔG°: -3.97kcal/mole −TΔS°: 1.02kcal/mole ΔH°: -5kcal/mole logk: 657
pH: 6.9 T: 35.00°C 
HostPNGBDBM4((1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23...)
Nist

GuestPNGBDBM50240408(1-hexanecarboxylate | CH3-[CH2]5-COO(-) | enanthat...)
ITC DataΔG°: -3.93kcal/mole −TΔS°: 1.98kcal/mole ΔH°: -5.91kcal/mole logk: 502
pH: 6.9 T: 45.00°C