BDBM50106731 (+)-alpha-Lipoic acid::(R)-(+)-lipoic acid::(R)-1,2-Dithiolane-3-pentanoic acid::(R)-lipoic acid::5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid::CHEMBL134342::Lipoic acid::Thioctic acid::Thioctic acid d-form::alpha-Lipoic acid

SMILES: OC(=O)CCCC[C@@H]1CCSS1

InChI Key: InChIKey=AGBQKNBQESQNJD-SSDOTTSWSA-N

Data: 3 IC50  3 Kd  1 EC50

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 7 hits for monomerid = 50106731   

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
Pregnane X receptor (Homo sapiens (Human))	BDBM50106731 ((+)-alpha-Lipoic acid | (R)-(+)-lipoic acid | (R)-...) Show SMILES OC(=O)CCCC[C@@H]1CCSS1 |r| Show InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a
National Institutes of Health Chemical Genomics Center Curated by ChEMBL					Assay Description Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay				Drug Metab Dispos 39: 151-9 (2010) Article DOI: 10.1124/dmd.110.035105 BindingDB Entry DOI: 10.7270/Q2JS9S5P
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50106731 ((+)-alpha-Lipoic acid | (R)-(+)-lipoic acid | (R)-...) Show SMILES OC(=O)CCCC[C@@H]1CCSS1 |r| Show InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
University of Bologna Curated by ChEMBL					Assay Description Inhibition of human AchE				J Med Chem 51: 347-72 (2008) Article DOI: 10.1021/jm7009364 BindingDB Entry DOI: 10.7270/Q25B039W
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Alpha-1D adrenergic receptor (Rattus norvegicus (Rat))	BDBM50106731 ((+)-alpha-Lipoic acid | (R)-(+)-lipoic acid | (R)-...) Show SMILES OC(=O)CCCC[C@@H]1CCSS1 |r| Show InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
University of Bologna Curated by ChEMBL					Assay Description Blocking activity was assessed by antagonism of (-)-noradrenaline induced contraction of rat thoracic aorta (Alpha-1D adrenoceptor)				J Med Chem 48: 28-31 (2005) Article DOI: 10.1021/jm049153d BindingDB Entry DOI: 10.7270/Q20866HV
					More data for this Ligand-Target Pair
TAR DNA-binding protein 43 (Homo sapiens)	BDBM50106731 ((+)-alpha-Lipoic acid | (R)-(+)-lipoic acid | (R)-...) Show SMILES OC(=O)CCCC[C@@H]1CCSS1 |r| Show InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of TDP-43 (unknown origin) binding to RNA				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B (Rattus norvegicus (rat))	BDBM50106731 ((+)-alpha-Lipoic acid | (R)-(+)-lipoic acid | (R)-...) Show SMILES OC(=O)CCCC[C@@H]1CCSS1 |r| Show InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1	Reactome pathway UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
University of Bologna Curated by ChEMBL					Assay Description Blocking activity was assessed by antagonism of (-)-phenylephrine induced contraction of rat spleen (alpha1B adrenoceptor)				J Med Chem 48: 28-31 (2005) Article DOI: 10.1021/jm049153d BindingDB Entry DOI: 10.7270/Q20866HV
					More data for this Ligand-Target Pair
Bile salt export pump (Homo sapiens (Human))	BDBM50106731 ((+)-alpha-Lipoic acid | (R)-(+)-lipoic acid | (R)-...) Show SMILES OC(=O)CCCC[C@@H]1CCSS1 |r| Show InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB 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	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...				Drug Metab Dispos 40: 2332-41 (2012) Article DOI: 10.1124/dmd.112.047068 BindingDB Entry DOI: 10.7270/Q2ZP488M
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Rattus norvegicus (Rat))	BDBM50106731 ((+)-alpha-Lipoic acid | (R)-(+)-lipoic acid | (R)-...) Show SMILES OC(=O)CCCC[C@@H]1CCSS1 |r| Show InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
University of Bologna Curated by ChEMBL					Assay Description Blocking activity was assessed by antagonism of (-)-noradrenaline induced contraction of rat prostatic vas deferens (alpha1A adrenoceptor)				J Med Chem 48: 28-31 (2005) Article DOI: 10.1021/jm049153d BindingDB Entry DOI: 10.7270/Q20866HV
					More data for this Ligand-Target Pair