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BDBM50374797

E3L054386
Internal ID: BDB054386
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054386/BDB054386.sdf
Basic Properties
Compound ID
E3L054386
Internal ID
BDB054386
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 unknown 2208.00000000 nM
1 activity record(s) imported
InChIKey
VUAOPQZQOPZBCT-UHFFFAOYSA-N
SMILES
Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)on2)ccc1OCC(=O)O
Aliases
BDBM50374797 (preferred) {2-Methyl-4-[5-(4-trifluoromethyl-phenyl)-isoxazol-3-ylmethylsulfanyl]-phenoxy}-acetic acid (source_name) BDBM50374797 (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:BDBM50374797 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50374797 Open - 10.1016/j.bmc.2007.12.005 PMID: 18155554
PubChem CID22229314 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)on2)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054386/BDB054386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054386/BDB054386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054386/BDB054386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054386/BDB054386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054386/BDB054386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50374797 EC50 2208 nM Low DOI: 10.1016/j.bmc.2007.12.005
PMID: 18155554 		1