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BDBM50235984

E3L049248
Internal ID: BDB049248
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049248/BDB049248.sdf
Basic Properties
Compound ID
E3L049248
Internal ID
BDB049248
Molecular formula
C26H23NO5
Molecular weight
429.472000
Exact mass
429.157623
XLogP
5.3633
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 39.00000000 nM
2 activity record(s) imported
InChIKey
HMPJUJWJRZHLGY-UHFFFAOYSA-N
SMILES
CC(Oc1ccc(Cc2ccc(OCc3coc(-c4ccccc4)n3)cc2)cc1)C(=O)O
Aliases
BDBM50235984 (preferred) 2-[4-[[4-[(2-Phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]phenoxy]propanoic acid (source_name) BDBM50235984 (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:BDBM50235984 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50235984 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235984 Open - 10.1016/j.ejmech.2016.12.047 PMID: 28076827
PubChem CID137637905 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Oc1ccc(Cc2ccc(OCc3coc(-c4ccccc4)n3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049248/BDB049248.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049248/BDB049248.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049248/BDB049248.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049248/BDB049248.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049248/BDB049248.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50235984 EC50 39 nM High DOI: 10.1016/j.ejmech.2016.12.047
PMID: 28076827 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50235984 EC50 290 nM Moderate DOI: 10.1016/j.ejmech.2016.12.047
PMID: 28076827 		1