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BDBM50574981

E3L061155
Internal ID: BDB061155
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB061155/BDB061155.sdf
Basic Properties
Compound ID
E3L061155
Internal ID
BDB061155
Molecular formula
C25H28O6
Molecular weight
424.493000
Exact mass
424.188589
XLogP
5.1964
TPSA
82.0600
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 503.00000000 nM
2 activity record(s) imported
InChIKey
UOTLVAPQQJMMEH-NHDPSOOVSA-N
SMILES
Cc1cc(/C=C2\Oc3cc(OCC(C)C)ccc3C2=O)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM50574981 (preferred) 2-[2,6-dimethyl-4-[(Z)-[6-(2-methylpropoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]phenoxy]-2-methylpropanoic acid (source_name) BDBM50574981 (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:BDBM50574981 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50574981 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50574981 Open - 10.1016/j.ejmech.2021.113807 PMID: 34455359
PubChem CID152041399 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(/C=C2\Oc3cc(OCC(C)C)ccc3C2=O)cc(C)c1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061155/BDB061155.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061155/BDB061155.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061155/BDB061155.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061155/BDB061155.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061155/BDB061155.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50574981 EC50 5316 nM Low DOI: 10.1016/j.ejmech.2021.113807
PMID: 34455359 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50574981 EC50 503 nM Moderate DOI: 10.1016/j.ejmech.2021.113807
PMID: 34455359 		1