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BDBM50213312

E3L048625
Internal ID: BDB048625
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048625/BDB048625.sdf
Basic Properties
Compound ID
E3L048625
Internal ID
BDB048625
Molecular formula
C21H13ClF3NO4S
Molecular weight
467.852000
Exact mass
467.020591
XLogP
6.4346
TPSA
72.5600
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 1350.00000000 nM
1 activity record(s) imported
InChIKey
NYCOHPNFMJTKMD-UHFFFAOYSA-N
SMILES
O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)cc(Cl)c12
Aliases
BDBM50213312 (preferred) 2-(4-Chloro-6-((5-(4-(trifluoromethyl)phenyl)isoxazol-3-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid (source_name) BDBM50213312 (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:BDBM50213312 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50213312 Open - 10.1016/j.bmcl.2007.04.047 PMID: 17512197
PubChem CID22504835 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)cc(Cl)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048625/BDB048625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048625/BDB048625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048625/BDB048625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048625/BDB048625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048625/BDB048625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50213312 IC50 1350 nM Low DOI: 10.1016/j.bmcl.2007.04.047
PMID: 17512197 		1