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2-Anilino-1-(4-methoxyphenyl)-2-phenylethanone

E3L063747
Internal ID: BDB063747
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063747/BDB063747.sdf
Basic Properties
Compound ID
E3L063747
Internal ID
BDB063747
Molecular formula
C21H19NO2
Molecular weight
317.388000
Exact mass
317.141579
XLogP
4.7313
TPSA
38.3300
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
Ki unknown 25780.00000000 nM
1 activity record(s) imported
InChIKey
JCONAXZHRGVLGQ-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C(Nc2ccccc2)c2ccccc2)cc1
Aliases
BDBM50626748 (preferred) 2-Anilino-1-(4-methoxyphenyl)-2-phenylethanone (source_name) BDBM50626748 (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:BDBM50626748 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626748 Open - 10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem CID436335 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C(Nc2ccccc2)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063747/BDB063747.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063747/BDB063747.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063747/BDB063747.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063747/BDB063747.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063747/BDB063747.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50626748 Ki 25780 nM Low DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1