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[5-(Benzoyloxymethyl)phenanthren-4-yl]methyl benzoate

E3L060949
Internal ID: BDB060949
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060949/BDB060949.sdf
Basic Properties
Compound ID
E3L060949
Internal ID
BDB060949
Molecular formula
C30H22O4
Molecular weight
446.502000
Exact mass
446.151809
XLogP
6.7070
TPSA
52.6000
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 5400.00000000 nM
1 activity record(s) imported
InChIKey
USMCYEPEYOCYEO-UHFFFAOYSA-N
SMILES
O=C(OCc1cccc2ccc3cccc(COC(=O)c4ccccc4)c3c12)c1ccccc1
Aliases
BDBM50572144 (preferred) [5-(Benzoyloxymethyl)phenanthren-4-yl]methyl benzoate (source_name) BDBM50572144 (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:BDBM50572144 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572144 Open - 10.1016/j.bmc.2021.116368 PMID: 34433102
PubChem CID349015 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(OCc1cccc2ccc3cccc(COC(=O)c4ccccc4)c3c12)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060949/BDB060949.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060949/BDB060949.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060949/BDB060949.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060949/BDB060949.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060949/BDB060949.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572144 IC50 5400 nM Low DOI: 10.1016/j.bmc.2021.116368
PMID: 34433102 		1