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BDBM50264474

E3L050319
Internal ID: BDB050319
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050319/BDB050319.sdf
Basic Properties
Compound ID
E3L050319
Internal ID
BDB050319
Molecular formula
C24H31NO4
Molecular weight
397.515000
Exact mass
397.225308
XLogP
4.9571
TPSA
68.1200
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 2
Activity summary
EC50 unknown 279.00000000 nM
2 activity record(s) imported
InChIKey
YNLLYXSXZYBJED-ALAMRGAJSA-N
SMILES
CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(C(C)(C)C)cc2)c1)C(=O)O
Aliases
BDBM50264474 (preferred) (S)-3-(3-((E)-1-(4-(tert-Butylbenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoic Acid (source_name) BDBM50264474 (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:BDBM50264474 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50264474 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264474 Open - 10.1021/jm8003416 PMID: 18826205
PubChem CID25115556 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(C(C)(C)C)cc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050319/BDB050319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050319/BDB050319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050319/BDB050319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050319/BDB050319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050319/BDB050319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50264474 EC50 12100 nM Low DOI: 10.1021/jm8003416
PMID: 18826205 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50264474 EC50 279 nM Moderate DOI: 10.1021/jm8003416
PMID: 18826205 		1