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BDBM50486805

E3L057658
Internal ID: BDB057658
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057658/BDB057658.sdf
Basic Properties
Compound ID
E3L057658
Internal ID
BDB057658
Molecular formula
C23H20F6N2O5
Molecular weight
518.410000
Exact mass
518.127641
XLogP
5.7739
TPSA
94.6800
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 3
Activity summary
EC50 unknown 631.00000000 nM
2 activity record(s) imported
InChIKey
POVZJFCCQNWRJN-GOSISDBHSA-N
SMILES
CC(C)O[C@H](Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
Aliases
BDBM50486805 (preferred) (2R)-3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid (source_name) BDBM50486805 (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:BDBM50486805 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50486805 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50486805 Open - 10.1007/s00044-011-9818-7
PubChem CID76319010 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)O[C@H](Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057658/BDB057658.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057658/BDB057658.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057658/BDB057658.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057658/BDB057658.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057658/BDB057658.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50486805 EC50 2512 nM Low DOI: 10.1007/s00044-011-9818-7 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50486805 EC50 631 nM Moderate DOI: 10.1007/s00044-011-9818-7 1