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BDBM16433 CHEMBL14184::Caproic acid::Hexanoic acid::n-Caproic acid

SMILES: CCCCCC(O)=O

InChI Key: InChIKey=FUZZWVXGSFPDMH-UHFFFAOYSA-N

Data: 3 KI  1 IC50

PDB links: 9 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 4 hits for monomerid = 16433   
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
Solute carrier family 22 member 20


(Mus musculus)
BDBM16433
PNG
(CHEMBL14184 | Caproic acid | Hexanoic acid | n-Cap...)
Show SMILES CCCCCC(O)=O
Show InChI InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
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Article
PubMed
9.12E+3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr


J Biol Chem 282: 23841-53 (2007)

More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Mus musculus)
BDBM16433
PNG
(CHEMBL14184 | Caproic acid | Hexanoic acid | n-Cap...)
Show SMILES CCCCCC(O)=O
Show InChI InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
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Article
PubMed
3.72E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr


J Biol Chem 282: 23841-53 (2007)

More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16433
PNG
(CHEMBL14184 | Caproic acid | Hexanoic acid | n-Cap...)
Show SMILES CCCCCC(O)=O
Show InChI InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
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Article
PubMed
6.86E+4 -5.68n/an/an/an/an/a7.025



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16433
PNG
(CHEMBL14184 | Caproic acid | Hexanoic acid | n-Cap...)
Show SMILES CCCCCC(O)=O
Show InChI InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
PDB

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Article
PubMed
n/an/a 6.82E+4n/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem 15: 7865-77 (2007)

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