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BDBM50184672

E3L047806
Internal ID: BDB047806
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047806/BDB047806.sdf
Basic Properties
Compound ID
E3L047806
Internal ID
BDB047806
Molecular formula
C30H22F6O6
Molecular weight
592.488000
Exact mass
592.132058
XLogP
8.1686
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
42 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
VUNLJZCICIDKRJ-UHFFFAOYSA-N
SMILES
Cc1cc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)cc(-c3ccc(OC(F)(F)F)cc3)c2)ccc1OCC(=O)O
Aliases
BDBM50184672 (preferred) 2-[4-[[3,5-Bis[4-(trifluoromethoxy)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid (source_name) BDBM50184672 (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:BDBM50184672 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50184672 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184672 Open - 10.1016/j.bmcl.2006.02.079 PMID: 16546385
PubChem CID44411558 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)cc(-c3ccc(OC(F)(F)F)cc3)c2)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047806/BDB047806.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047806/BDB047806.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047806/BDB047806.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047806/BDB047806.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047806/BDB047806.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50184672 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2006.02.079
PMID: 16546385 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50184672 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2006.02.079
PMID: 16546385 		1