< Back to small molecule database

BDBM50574986

E3L061160
Internal ID: BDB061160
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB061160/BDB061160.sdf
Basic Properties
Compound ID
E3L061160
Internal ID
BDB061160
Molecular formula
C22H22O6
Molecular weight
382.412000
Exact mass
382.141638
XLogP
4.1718
TPSA
82.0600
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 3962.00000000 nM
2 activity record(s) imported
InChIKey
HRSIFEHCSVDEAN-GRSHGNNSSA-N
SMILES
CCCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OCC(=O)O)c(C)c1)C2=O
Aliases
BDBM50574986 (preferred) 2-[2,6-dimethyl-4-[(Z)-(3-oxo-6-propoxy-1-benzofuran-2-ylidene)methyl]phenoxy]acetic acid (source_name) BDBM50574986 (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:BDBM50574986 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50574986 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50574986 Open - 10.1016/j.ejmech.2021.113807 PMID: 34455359
PubChem CID147834368 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OCC(=O)O)c(C)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061160/BDB061160.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061160/BDB061160.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061160/BDB061160.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061160/BDB061160.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061160/BDB061160.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50574986 EC50 >10000 nM Low DOI: 10.1016/j.ejmech.2021.113807
PMID: 34455359 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50574986 EC50 3962 nM Low DOI: 10.1016/j.ejmech.2021.113807
PMID: 34455359 		1