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1,2-Bis(4-methoxyphenyl)-2-(4-methylanilino)ethanone

E3L063749
Internal ID: BDB063749
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063749/BDB063749.sdf
Basic Properties
Compound ID
E3L063749
Internal ID
BDB063749
Molecular formula
C23H23NO3
Molecular weight
361.441000
Exact mass
361.167794
XLogP
5.0483
TPSA
47.5600
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
Ki unknown 16460.00000000 nM
1 activity record(s) imported
InChIKey
NOBHKQQIZHUBNV-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C(Nc2ccc(C)cc2)c2ccc(OC)cc2)cc1
Aliases
BDBM50626750 (preferred) 1,2-Bis(4-methoxyphenyl)-2-(4-methylanilino)ethanone (source_name) BDBM50626750 (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:BDBM50626750 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626750 Open - 10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem CID253584 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C(Nc2ccc(C)cc2)c2ccc(OC)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063749/BDB063749.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063749/BDB063749.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063749/BDB063749.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063749/BDB063749.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063749/BDB063749.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50626750 Ki 16460 nM Low DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1