< Back to small molecule database

BDBM50344333

E3L053286
Internal ID: BDB053286
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053286/BDB053286.sdf
Basic Properties
Compound ID
E3L053286
Internal ID
BDB053286
Molecular formula
C21H22F3NO5
Molecular weight
425.403000
Exact mass
425.145007
XLogP
4.1771
TPSA
84.8600
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
30 / 2
Activity summary
EC50 unknown 12.00000000 nM
2 activity record(s) imported
InChIKey
BCZXWVFNOOINGV-UHFFFAOYSA-N
SMILES
CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(OC(F)(F)F)cc2)c1)C(=O)O
Aliases
BDBM50344333 (preferred) rac-2-(4-Methoxy-3-((4-(trifluoromethoxy)benzamido)methyl)benzyl)butanoic acid (source_name) BDBM50344333 (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:BDBM50344333 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50344333 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50344333 Open - 10.1016/j.bmc.2011.03.064 PMID: 21530275
PubChem CID20777233 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(OC(F)(F)F)cc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053286/BDB053286.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053286/BDB053286.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053286/BDB053286.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053286/BDB053286.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053286/BDB053286.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50344333 EC50 12 nM High DOI: 10.1016/j.bmc.2011.03.064
PMID: 21530275 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50344333 EC50 4400 nM Low DOI: 10.1016/j.bmc.2011.03.064
PMID: 21530275 		1