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BDBM50264375

E3L050286
Internal ID: BDB050286
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050286/BDB050286.sdf
Basic Properties
Compound ID
E3L050286
Internal ID
BDB050286
Molecular formula
C20H22FNO4
Molecular weight
359.397000
Exact mass
359.153286
XLogP
3.7987
TPSA
68.1200
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
26 / 2
Activity summary
EC50 unknown 139.00000000 nM
2 activity record(s) imported
InChIKey
MRANJVIYPKLHEF-KWJZBXMYSA-N
SMILES
CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(F)cc2)c1)C(=O)O
Aliases
BDBM50264375 (preferred) (S)-3-(3-((E)-1-(4-Fluorobenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoicAcid (source_name) BDBM50264375 (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:BDBM50264375 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50264375 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264375 Open - 10.1021/jm8003416 PMID: 18826205
PubChem CID25116813 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(F)cc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050286/BDB050286.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050286/BDB050286.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050286/BDB050286.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050286/BDB050286.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050286/BDB050286.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50264375 EC50 5900 nM Low DOI: 10.1021/jm8003416
PMID: 18826205 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50264375 EC50 139 nM Moderate DOI: 10.1021/jm8003416
PMID: 18826205 		1