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BDBM50374776

E3L054365
Internal ID: BDB054365
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054365/BDB054365.sdf
Basic Properties
Compound ID
E3L054365
Internal ID
BDB054365
Molecular formula
C20H16F3NO4S
Molecular weight
423.412000
Exact mass
423.075214
XLogP
5.4245
TPSA
72.5600
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
EC50 > 3000.00000000 nM
1 activity record(s) imported
InChIKey
GDYUMLCDKLRQLB-UHFFFAOYSA-N
SMILES
Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)no2)ccc1OCC(=O)O
Aliases
BDBM50374776 (preferred) {2-Methyl-4-[3-(4-trifluoromethyl-phenyl)-isoxazol-5-ylmethylsulfanyl]-phenoxy}-acetic Acid (source_name) BDBM50374776 (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:BDBM50374776 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50374776 Open - 10.1016/j.bmc.2007.12.005 PMID: 18155554
PubChem CID22229253 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)no2)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054365/BDB054365.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054365/BDB054365.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054365/BDB054365.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054365/BDB054365.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054365/BDB054365.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50374776 EC50 >3000 nM Low DOI: 10.1016/j.bmc.2007.12.005
PMID: 18155554 		1