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BDBM50264506

E3L050328
Internal ID: BDB050328
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050328/BDB050328.sdf
Basic Properties
Compound ID
E3L050328
Internal ID
BDB050328
Molecular formula
C21H23NO7S
Molecular weight
433.482000
Exact mass
433.119523
XLogP
2.9229
TPSA
111.4900
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 28100.00000000 nM
2 activity record(s) imported
InChIKey
JNPBOHQFVOEQCH-ANYOKISRSA-N
SMILES
CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(OS(C)(=O)=O)cc3)C2)c1)C(=O)O
Aliases
BDBM50264506 (preferred) (2S)-2-ethoxy-3-[3-[5-(4-methylsulfonyloxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid (source_name) BDBM50264506 (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:BDBM50264506 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50264506 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264506 Open - 10.1021/jm8003416 PMID: 18826205
PubChem CID25116484 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(OS(C)(=O)=O)cc3)C2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050328/BDB050328.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050328/BDB050328.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050328/BDB050328.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050328/BDB050328.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050328/BDB050328.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50264506 EC50 37400 nM Low DOI: 10.1021/jm8003416
PMID: 18826205 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50264506 EC50 28100 nM Low DOI: 10.1021/jm8003416
PMID: 18826205 		1