< Back to small molecule database

BDBM50567670

E3L060734
Internal ID: BDB060734
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB060734/BDB060734.sdf
Basic Properties
Compound ID
E3L060734
Internal ID
BDB060734
Molecular formula
C29H28O6S
Molecular weight
504.604000
Exact mass
504.160660
XLogP
6.4625
TPSA
82.0600
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 1720.00000000 nM
2 activity record(s) imported
InChIKey
DZNFOERODIESGK-QFEZKATASA-N
SMILES
CSc1ccc(/C=C2\Oc3cc(OCc4cc(C)c(OC(C)(C)C(=O)O)c(C)c4)ccc3C2=O)cc1
Aliases
BDBM50567670 (preferred) 2-[2,6-dimethyl-4-[[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid (source_name) BDBM50567670 (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:BDBM50567670 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50567670 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50567670 Open - 10.1016/j.ejmech.2021.113388 PMID: 33784603
PubChem CID164619086 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1ccc(/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/BDB060734/BDB060734.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060734/BDB060734.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060734/BDB060734.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060734/BDB060734.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060734/BDB060734.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50567670 EC50 3100 nM Low DOI: 10.1016/j.ejmech.2021.113388
PMID: 33784603 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50567670 EC50 1720 nM Low DOI: 10.1016/j.ejmech.2021.113388
PMID: 33784603 		1