< Back to small molecule database

BDBM50214211

E3L048668
Internal ID: BDB048668
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048668/BDB048668.sdf
Basic Properties
Compound ID
E3L048668
Internal ID
BDB048668
Molecular formula
C23H26F3NO4
Molecular weight
437.458000
Exact mass
437.181393
XLogP
5.0775
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
10
Heavy atoms / rings
31 / 2
Activity summary
EC50 unknown 77.00000000 nM
2 activity record(s) imported
InChIKey
PBGXLTDXYAQRQY-UHFFFAOYSA-N
SMILES
CCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
Aliases
BDBM50214211 (preferred) 2-{4-n-Propoxy-3-[(4-trifluoromethylbenzoylamino)methyl]phenylmethyl}butyric acid (source_name) BDBM50214211 (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:BDBM50214211 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50214211 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50214211 Open - 10.1016/j.bmc.2007.05.023 PMID: 17532641
PubChem CID24890685 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048668/BDB048668.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048668/BDB048668.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048668/BDB048668.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048668/BDB048668.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048668/BDB048668.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50214211 EC50 77 nM High DOI: 10.1016/j.bmc.2007.05.023
PMID: 17532641 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50214211 EC50 1300 nM Low DOI: 10.1016/j.bmc.2007.05.023
PMID: 17532641 		1