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BDBM50423899

E3L055592
Internal ID: BDB055592
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055592/BDB055592.sdf
Basic Properties
Compound ID
E3L055592
Internal ID
BDB055592
Molecular formula
C22H17F3O3
Molecular weight
386.369000
Exact mass
386.112979
XLogP
5.4471
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 22.00000000 nM
2 activity record(s) imported
InChIKey
HKNAFNVQMGGMAT-FQEVSTJZSA-N
SMILES
O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2C(F)(F)F)cc1
Aliases
BDBM50423899 (preferred) (2S)-3-phenyl-2-[4-[2-(trifluoromethyl)phenyl]phenoxy]propanoic acid (source_name) BDBM50423899 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50423899 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50423899 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50423899 Open - 10.1021/jm301018z PMID: 23171045
PubChem CID71544685 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055592/BDB055592.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055592/BDB055592.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055592/BDB055592.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055592/BDB055592.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055592/BDB055592.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50423899 EC50 22 nM High DOI: 10.1021/jm301018z
PMID: 23171045 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50423899 EC50 1000 nM Moderate DOI: 10.1021/jm301018z
PMID: 23171045 		1