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BDBM50567676

E3L060740
Internal ID: BDB060740
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB060740/BDB060740.sdf
Basic Properties
Compound ID
E3L060740
Internal ID
BDB060740
Molecular formula
C29H28O7
Molecular weight
488.536000
Exact mass
488.183503
XLogP
5.7492
TPSA
91.2900
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
ODLOMFXYIDAXGX-QFEZKATASA-N
SMILES
COc1ccc(/C=C2\Oc3cc(OCc4cc(C)c(OC(C)(C)C(=O)O)c(C)c4)ccc3C2=O)cc1
Aliases
BDBM50567676 (preferred) 2-[4-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (source_name) BDBM50567676 (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:BDBM50567676 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50567676 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50567676 Open - 10.1016/j.ejmech.2021.113388 PMID: 33784603
PubChem CID164617572 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C2\Oc3cc(OCc4cc(C)c(OC(C)(C)C(=O)O)c(C)c4)ccc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060740/BDB060740.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060740/BDB060740.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060740/BDB060740.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060740/BDB060740.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060740/BDB060740.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50567676 EC50 >10000 nM Low DOI: 10.1016/j.ejmech.2021.113388
PMID: 33784603 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50567676 EC50 >10000 nM Low DOI: 10.1016/j.ejmech.2021.113388
PMID: 33784603 		1