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BDBM50214196

E3L048653
Internal ID: BDB048653
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048653/BDB048653.sdf
Basic Properties
Compound ID
E3L048653
Internal ID
BDB048653
Molecular formula
C27H26F3NO4
Molecular weight
485.502000
Exact mass
485.181393
XLogP
5.8677
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
10
Heavy atoms / rings
35 / 3
Activity summary
EC50 unknown 6200.00000000 nM
2 activity record(s) imported
InChIKey
ADFJDYBYPYXLEP-UHFFFAOYSA-N
SMILES
CCC(Cc1ccc(OCc2ccccc2)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
Aliases
BDBM50214196 (preferred) 2-{4-Benzyloxy-3-[(4-trifluoromethylbenzoylamino)methyl]benzyl}butyric acid (source_name) BDBM50214196 (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:BDBM50214196 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50214196 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50214196 Open - 10.1016/j.bmc.2007.05.023 PMID: 17532641
PubChem CID44424584 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Cc1ccc(OCc2ccccc2)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048653/BDB048653.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048653/BDB048653.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048653/BDB048653.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048653/BDB048653.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048653/BDB048653.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50214196 EC50 >10000 nM Low DOI: 10.1016/j.bmc.2007.05.023
PMID: 17532641 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50214196 EC50 6200 nM Low DOI: 10.1016/j.bmc.2007.05.023
PMID: 17532641 		1