BDBM36182 CHEMBL509357::pentanoate::valerate

SMILES CCCCC([O-])=O

InChI Key InChIKey=NQPDZGIKBAWPEJ-UHFFFAOYSA-M

Data  4 KI  2 ITC

PDB links: 15 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 4 hits for monomerid = 36182   

TargetCarbonic anhydrase 1(Homo sapiens (Human))
Universit£

Curated by ChEMBL
LigandPNGBDBM36182(CHEMBL509357 | pentanoate | valerate)
Affinity DataKi:  5.53E+4nMAssay Description:Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCarbonic anhydrase [110-330](Flaveria bidentis (Coastal plain yellowtops))
Istituto Di Biostrutture E Bioimmagini-Cnr

LigandPNGBDBM36182(CHEMBL509357 | pentanoate | valerate)
Affinity DataKi:  7.75E+4nM ΔG°:  -5.51kcal/molepH: 8.3 T: 2°CAssay Description:Inhibition constants of carboxylate inhibitors against F. bidentis CA I were determined by a stopped flow CO2 hydration assay at 20 °C.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCarbonic anhydrase(Candida albicans (Yeast))
Università

Curated by ChEMBL
LigandPNGBDBM36182(CHEMBL509357 | pentanoate | valerate)
Affinity DataKi:  9.40E+4nMAssay Description:Inhibition of Candida albicans Nce103More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Università

Curated by ChEMBL
LigandPNGBDBM36182(CHEMBL509357 | pentanoate | valerate)
Affinity DataKi:  2.57E+5nMAssay Description:Inhibition of human carbonic anhydrase2More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 36182   

HostPNGBDBM11(beta-cyclodextrin | betadex)
Nist

GuestPNGBDBM36182(CHEMBL509357 | pentanoate | valerate)
ITC DataΔG°: -1.27kcal/mole −TΔS°: -3.15kcal/mole ΔH°: 1.89kcal/mole logk: 8.30
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

GuestPNGBDBM36182(CHEMBL509357 | pentanoate | valerate)
ITC DataΔG°: -2.59kcal/mole −TΔS°: 0.157kcal/mole ΔH°: -2.75kcal/mole logk: 79.9
pH: 6.9 T: 25.00°C 
In DepthDetails Article