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BDBM50567684

E3L060748
Internal ID: BDB060748
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB060748/BDB060748.sdf
Basic Properties
Compound ID
E3L060748
Internal ID
BDB060748
Molecular formula
C29H25F3O6S
Molecular weight
558.574000
Exact mass
558.132394
XLogP
7.3525
TPSA
82.0600
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
EC50 unknown 1630.00000000 nM
2 activity record(s) imported
InChIKey
HEFTWAROQCHLRU-CFRMEGHHSA-N
SMILES
Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(SC(F)(F)F)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM50567684 (preferred) 2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid (source_name) BDBM50567684 (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:BDBM50567684 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50567684 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50567684 Open - 10.1016/j.ejmech.2021.113388 PMID: 33784603
PubChem CID164614033 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(SC(F)(F)F)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/BDB060748/BDB060748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060748/BDB060748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060748/BDB060748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060748/BDB060748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060748/BDB060748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50567684 EC50 4560 nM Low DOI: 10.1016/j.ejmech.2021.113388
PMID: 33784603 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50567684 EC50 1630 nM Low DOI: 10.1016/j.ejmech.2021.113388
PMID: 33784603 		1