BindingDB logo
myBDB logout

BDBM10515 5-(1,2-dithiolan-3-yl)pentanoic acid::CHEMBL33864::D,L-Lipoic acid::D,L-Thioctic acid::cid_864::lipoic acid (LA)

SMILES: OC(=O)CCCCC1CCSS1

InChI Key: InChIKey=AGBQKNBQESQNJD-UHFFFAOYSA-N

Data: 1 KI  5 IC50

PDB links: 8 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 6 hits for monomerid = 10515   
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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM10515
PNG
(5-(1,2-dithiolan-3-yl)pentanoic acid | CHEMBL33864...)
Show SMILES OC(=O)CCCCC1CCSS1
Show InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
2.55E+4 -6.26n/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)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (Human))
BDBM10515
PNG
(5-(1,2-dithiolan-3-yl)pentanoic acid | CHEMBL33864...)
Show SMILES OC(=O)CCCCC1CCSS1
Show InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a>1.00E+6n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM10515
PNG
(5-(1,2-dithiolan-3-yl)pentanoic acid | CHEMBL33864...)
Show SMILES OC(=O)CCCCC1CCSS1
Show InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PCBioAssay
n/an/a 4.74E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


Article DOI: 10.1016/j.bioorg.2013.11.005
BindingDB Entry DOI: 10.7270/Q2BP0175
More data for this
Ligand-Target Pair
eukaryotic translation initiation factor 4 gamma, 1 isoform 4


(Homo sapiens (Human))
BDBM10515
PNG
(5-(1,2-dithiolan-3-yl)pentanoic acid | CHEMBL33864...)
Show SMILES OC(=O)CCCCC1CCSS1
Show InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

PCBioAssay
n/an/a 1.66E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation NIH Molecular Libraries Screening Centers Network [MLSC...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2RN3686
More data for this
Ligand-Target Pair
hexokinase


(Trypanosoma brucei)
BDBM10515
PNG
(5-(1,2-dithiolan-3-yl)pentanoic acid | CHEMBL33864...)
Show SMILES OC(=O)CCCCC1CCSS1
Show InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
KEGG

UniProtKB/TrEMBL

GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

PCBioAssay
n/an/a 201n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2N29VCW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10515
PNG
(5-(1,2-dithiolan-3-yl)pentanoic acid | CHEMBL33864...)
Show SMILES OC(=O)CCCCC1CCSS1
Show InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a>1.00E+6n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair