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BDBM50574988

E3L061162
Internal ID: BDB061162
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB061162/BDB061162.sdf
Basic Properties
Compound ID
E3L061162
Internal ID
BDB061162
Molecular formula
C23H22O6
Molecular weight
394.423000
Exact mass
394.141638
XLogP
4.1718
TPSA
82.0600
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 1063.00000000 nM
2 activity record(s) imported
InChIKey
YINSSTHMVMHBLE-UKWGHVSLSA-N
SMILES
Cc1cc(/C=C2\Oc3cc(OCC4CC4)ccc3C2=O)cc(C)c1OCC(=O)O
Aliases
BDBM50574988 (preferred) 2-[4-[(Z)-[6-(cyclopropylmethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-2,6-dimethylphenoxy]acetic acid (source_name) BDBM50574988 (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:BDBM50574988 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50574988 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50574988 Open - 10.1016/j.ejmech.2021.113807 PMID: 34455359
PubChem CID149364325 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(/C=C2\Oc3cc(OCC4CC4)ccc3C2=O)cc(C)c1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061162/BDB061162.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061162/BDB061162.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061162/BDB061162.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061162/BDB061162.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061162/BDB061162.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50574988 EC50 >10000 nM Low DOI: 10.1016/j.ejmech.2021.113807
PMID: 34455359 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50574988 EC50 1063 nM Low DOI: 10.1016/j.ejmech.2021.113807
PMID: 34455359 		1