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)	Ligand	Target/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	pH	Temp °C
Aldose reductase (AR) (Homo sapiens (Human))	BDBM10515 (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 UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2.55E+4	-6.26	n/a	n/a	n/a	n/a	n/a	7.0	25
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 Structure (crystal)
Cholinesterases (Homo sapiens (Human))	BDBM10515 (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 DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	8.0	37
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 (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 UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	PCBioAssay	n/a	n/a	4.74E+3	n/a	n/a	n/a	n/a	n/a	n/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) 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 (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 antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	PCBioAssay	n/a	n/a	1.66E+4	n/a	n/a	n/a	n/a	n/a	n/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 (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 AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	PCBioAssay	n/a	n/a	201	n/a	n/a	n/a	n/a	n/a	n/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 (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 antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	8.0	37
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