< Back to small molecule database

BDBM50004749

E3L043247
Internal ID: BDB043247
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB043247/BDB043247.sdf
Basic Properties
Compound ID
E3L043247
Internal ID
BDB043247
Molecular formula
C25H27NO6
Molecular weight
437.492000
Exact mass
437.183838
XLogP
4.0743
TPSA
91.0200
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 24.00000000 nM
4 activity record(s) imported
InChIKey
QVOIEZBLTDUYGB-RUZDIDTESA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@]2(C(=O)O)CCOCCO2)cc1
Aliases
BDBM50004749 (preferred) (5S)-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,4-dioxepane-5-carboxylic acid (source_name) BDBM50004749 (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:BDBM50004749 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50004749 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50004749 Open - 10.1007/s00044-012-0003-4
PubChem CID76309039 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@]2(C(=O)O)CCOCCO2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043247/BDB043247.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043247/BDB043247.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043247/BDB043247.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043247/BDB043247.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043247/BDB043247.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50004749 EC50 6900 nM Low DOI: 10.1007/s00044-012-0003-4 2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50004749 EC50 24 nM High DOI: 10.1007/s00044-012-0003-4 2 source records