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BDBM50508160

E3L058329
Internal ID: BDB058329
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB058329/BDB058329.sdf
Basic Properties
Compound ID
E3L058329
Internal ID
BDB058329
Molecular formula
C26H21F4N3O5
Molecular weight
531.462000
Exact mass
531.141734
XLogP
5.0021
TPSA
95.5800
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
EC50 unknown 5.80000000 nM
1 activity record(s) imported
InChIKey
IMRGJIBRAJGWKV-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(OCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2-c2ccccc2F)cc1)C(=O)O
Aliases
BDBM50508160 (preferred) 2-[4-[[4-(2-Fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]-2-methylpropanoic acid (source_name) BDBM50508160 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50508160 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508160 Open - 10.1016/j.bmcl.2018.12.045 PMID: 30594433
PubChem CID68588383 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(OCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2-c2ccccc2F)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058329/BDB058329.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058329/BDB058329.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058329/BDB058329.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058329/BDB058329.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058329/BDB058329.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50508160 EC50 5.8 nM Very high DOI: 10.1016/j.bmcl.2018.12.045
PMID: 30594433 		1