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BDBM50214205

E3L048662
Internal ID: BDB048662
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048662/BDB048662.sdf
Basic Properties
Compound ID
E3L048662
Internal ID
BDB048662
Molecular formula
C24H27F4NO4
Molecular weight
469.475000
Exact mass
469.187621
XLogP
5.6067
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
11
Heavy atoms / rings
33 / 2
Activity summary
EC50 unknown 280.00000000 nM
2 activity record(s) imported
InChIKey
AJSFKATVCYWKJN-INIZCTEOSA-N
SMILES
CCCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
Aliases
BDBM50214205 (preferred) (2s)-2-{4-Butoxy-3-[({[2-Fluoro-4-(Trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic Acid (source_name) BDBM50214205 (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:BDBM50214205 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50214205 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50214205 Open - 10.1016/j.bmc.2007.05.023 PMID: 17532641
PubChem CID16220190 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048662/BDB048662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048662/BDB048662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048662/BDB048662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048662/BDB048662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048662/BDB048662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50214205 EC50 280 nM Moderate DOI: 10.1016/j.bmc.2007.05.023
PMID: 17532641 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50214205 EC50 1400 nM Low DOI: 10.1016/j.bmc.2007.05.023
PMID: 17532641 		1