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BDBM50184660

E3L047794
Internal ID: BDB047794
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047794/BDB047794.sdf
Basic Properties
Compound ID
E3L047794
Internal ID
BDB047794
Molecular formula
C31H24F6O4
Molecular weight
574.517000
Exact mass
574.157879
XLogP
8.8792
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 4
Activity summary
EC50 unknown 370.00000000 nM
2 activity record(s) imported
InChIKey
MPDKXLYYEUYUHL-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1)C(=O)O
Aliases
BDBM50184660 (preferred) 2-[4-[[3,5-Bis[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]-2-methylpropanoic acid (source_name) BDBM50184660 (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:BDBM50184660 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50184660 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184660 Open - 10.1016/j.bmcl.2006.02.079 PMID: 16546385
PubChem CID44411945 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047794/BDB047794.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047794/BDB047794.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047794/BDB047794.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047794/BDB047794.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047794/BDB047794.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50184660 EC50 730 nM Moderate DOI: 10.1016/j.bmcl.2006.02.079
PMID: 16546385 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50184660 EC50 370 nM Moderate DOI: 10.1016/j.bmcl.2006.02.079
PMID: 16546385 		1