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2-(5-Chlorothiophen-2-ylthio)-2-methylpropanoic acid

E3L051424
Internal ID: BDB051424
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051424/BDB051424.sdf
Basic Properties
Compound ID
E3L051424
Internal ID
BDB051424
Molecular formula
C8H9ClO2S2
Molecular weight
236.745000
Exact mass
235.973249
XLogP
3.3568
TPSA
37.3000
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
13 / 1
Activity summary
EC50 unknown 1800.00000000 nM
1 activity record(s) imported
InChIKey
YJSKJWHZXLYYGU-UHFFFAOYSA-N
SMILES
CC(C)(Sc1ccc(Cl)s1)C(=O)O
Aliases
BDBM50299251 (preferred) 2-(5-Chlorothiophen-2-ylthio)-2-methylpropanoic acid (source_name) BDBM50299251 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50299251 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50299251 Open - 10.1021/jm900878u PMID: 19791744
PubChem CID11630055 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Sc1ccc(Cl)s1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051424/BDB051424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051424/BDB051424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051424/BDB051424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051424/BDB051424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051424/BDB051424.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299251 EC50 1800 nM Low DOI: 10.1021/jm900878u
PMID: 19791744 		1