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BDBM50567673

E3L060737
Internal ID: BDB060737
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB060737/BDB060737.sdf
Basic Properties
Compound ID
E3L060737
Internal ID
BDB060737
Molecular formula
C28H25ClO6
Molecular weight
492.955000
Exact mass
492.133966
XLogP
6.3940
TPSA
82.0600
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 1730.00000000 nM
2 activity record(s) imported
InChIKey
MYJCFXHKNKIJEJ-CFRMEGHHSA-N
SMILES
Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(Cl)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM50567673 (preferred) 2-[4-[[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (source_name) BDBM50567673 (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:BDBM50567673 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50567673 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50567673 Open - 10.1016/j.ejmech.2021.113388 PMID: 33784603
PubChem CID164620412 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(Cl)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060737/BDB060737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060737/BDB060737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060737/BDB060737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060737/BDB060737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060737/BDB060737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50567673 EC50 1730 nM Low DOI: 10.1016/j.ejmech.2021.113388
PMID: 33784603 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50567673 EC50 >10000 nM Low DOI: 10.1016/j.ejmech.2021.113388
PMID: 33784603 		1