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BDBM50365749

E3L054180
Internal ID: BDB054180
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054180/BDB054180.sdf
Basic Properties
Compound ID
E3L054180
Internal ID
BDB054180
Molecular formula
C16H13F3O3
Molecular weight
310.271000
Exact mass
310.081679
XLogP
3.7801
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
EC50 unknown 9800.00000000 nM
2 activity record(s) imported
InChIKey
NNGOCJYFFSOKRY-AWEZNQCLSA-N
SMILES
O=C(O)[C@H](Cc1ccccc1)Oc1cccc(C(F)(F)F)c1
Aliases
BDBM50365749 (preferred) (2S)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid (source_name) BDBM50365749 (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:BDBM50365749 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50365749 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50365749 Open - 10.1016/j.bmc.2012.01.025 PMID: 22341573
PubChem CID57399206 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@H](Cc1ccccc1)Oc1cccc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054180/BDB054180.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054180/BDB054180.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054180/BDB054180.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054180/BDB054180.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054180/BDB054180.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50365749 EC50 9800 nM Low DOI: 10.1016/j.bmc.2012.01.025
PMID: 22341573 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50365749 EC50 15900 nM Low DOI: 10.1016/j.bmc.2012.01.025
PMID: 22341573 		1