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BDBM50264472

E3L050317
Internal ID: BDB050317
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050317/BDB050317.sdf
Basic Properties
Compound ID
E3L050317
Internal ID
BDB050317
Molecular formula
C21H25NO7S
Molecular weight
435.498000
Exact mass
435.135173
XLogP
2.9980
TPSA
111.4900
HBA / HBD
7 / 1
Rotatable bonds
11
Heavy atoms / rings
30 / 2
Activity summary
EC50 unknown 1610.00000000 nM
2 activity record(s) imported
InChIKey
KTBRVDGWQNIOAO-QCBCRBAMSA-N
SMILES
CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(OS(C)(=O)=O)cc2)c1)C(=O)O
Aliases
BDBM50264472 (preferred) (S)-3-(3-((E)-1-(4-Methanesulfonyloxybenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoicacid (source_name) BDBM50264472 (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:BDBM50264472 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50264472 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264472 Open - 10.1021/jm8003416 PMID: 18826205
PubChem CID25115101 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(OS(C)(=O)=O)cc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050317/BDB050317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050317/BDB050317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050317/BDB050317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050317/BDB050317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050317/BDB050317.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50264472 EC50 13100 nM Low DOI: 10.1021/jm8003416
PMID: 18826205 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50264472 EC50 1610 nM Low DOI: 10.1021/jm8003416
PMID: 18826205 		1