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BDBM50299261

E3L051434
Internal ID: BDB051434
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051434/BDB051434.sdf
Basic Properties
Compound ID
E3L051434
Internal ID
BDB051434
Molecular formula
C12H10F3NO2S2
Molecular weight
321.345000
Exact mass
321.010505
XLogP
4.2704
TPSA
50.1900
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
EC50 unknown 36100.00000000 nM
1 activity record(s) imported
InChIKey
XAVQDXQJEXACIF-UHFFFAOYSA-N
SMILES
CC(C)(Sc1nc2ccc(C(F)(F)F)cc2s1)C(=O)O
Aliases
BDBM50299261 (preferred) 2-[(6-Trifluoromethyl-1,3-benzothiazol-2-yl)thio]-2-methylpropanoic Acid (source_name) BDBM50299261 (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:BDBM50299261 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50299261 Open - 10.1021/jm900878u PMID: 19791744
PubChem CID44478372 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Sc1nc2ccc(C(F)(F)F)cc2s1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051434/BDB051434.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051434/BDB051434.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051434/BDB051434.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051434/BDB051434.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051434/BDB051434.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299261 EC50 36100 nM Low DOI: 10.1021/jm900878u
PMID: 19791744 		1