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2-Benzyl-1,3-diphenylpropane-1,3-dione

E3L063733
Internal ID: BDB063733
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063733/BDB063733.sdf
Basic Properties
Compound ID
E3L063733
Internal ID
BDB063733
Molecular formula
C22H18O2
Molecular weight
314.384000
Exact mass
314.130680
XLogP
4.6111
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
Ki unknown 25790.00000000 nM
1 activity record(s) imported
InChIKey
OBFPJGNSAPBZHO-UHFFFAOYSA-N
SMILES
O=C(c1ccccc1)C(Cc1ccccc1)C(=O)c1ccccc1
Aliases
BDBM50626734 (preferred) 2-Benzyl-1,3-diphenylpropane-1,3-dione (source_name) BDBM50626734 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50626734 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626734 Open - 10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem CID12344856 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccccc1)C(Cc1ccccc1)C(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063733/BDB063733.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063733/BDB063733.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063733/BDB063733.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063733/BDB063733.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063733/BDB063733.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50626734 Ki 25790 nM Low DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1