< Back to small molecule database

BDBM50622505

E3L063588
Internal ID: BDB063588
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063588/BDB063588.sdf
Basic Properties
Compound ID
E3L063588
Internal ID
BDB063588
Molecular formula
C21H19F3N2O5
Molecular weight
436.386000
Exact mass
436.124606
XLogP
3.9162
TPSA
87.1500
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 277.00000000 nM
2 activity record(s) imported
InChIKey
VCDGSKQDTUILDW-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc1)C(=O)O
Aliases
BDBM50622505 (preferred) 2-[4-[[2,5-Dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoic acid (source_name) BDBM50622505 (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:BDBM50622505 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50622505 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622505 Open - 10.1021/acs.jmedchem.2c02123 PMID: 37243609
PubChem CID169748139 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063588/BDB063588.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063588/BDB063588.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063588/BDB063588.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063588/BDB063588.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063588/BDB063588.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50622505 EC50 277 nM Moderate DOI: 10.1021/acs.jmedchem.2c02123
PMID: 37243609 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50622505 EC50 >5000 nM Low DOI: 10.1021/acs.jmedchem.2c02123
PMID: 37243609 		1