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Bisphenol A diglycidyl ether

E3L049489
Internal ID: BDB049489
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB049489/BDB049489.sdf
Basic Properties
Compound ID
E3L049489
Internal ID
BDB049489
Molecular formula
C21H24O4
Molecular weight
340.419000
Exact mass
340.167459
XLogP
3.5677
TPSA
43.5200
HBA / HBD
4 / 0
Rotatable bonds
8
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
LCFVJGUPQDGYKZ-UHFFFAOYSA-N
SMILES
CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1
Aliases
BDBM50241439 (preferred) Bisphenol A diglycidyl ether (source_name) BDBM50241439 (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:BDBM50241439 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50241439 Open - 10.1016/j.ejmech.2008.01.032 PMID: 18329752
PubChem CID2286 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049489/BDB049489.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049489/BDB049489.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049489/BDB049489.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049489/BDB049489.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049489/BDB049489.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50241439 IC50 100000 nM Low DOI: 10.1016/j.ejmech.2008.01.032
PMID: 18329752 		1