< Back to small molecule database

Acetophenone, 2-phenyl-2-phenylamino

E3L063746
Internal ID: BDB063746
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063746/BDB063746.sdf
Basic Properties
Compound ID
E3L063746
Internal ID
BDB063746
Molecular formula
C20H17NO
Molecular weight
287.362000
Exact mass
287.131014
XLogP
4.7227
TPSA
29.1000
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 3
Activity summary
Ki unknown 38210.00000000 nM
1 activity record(s) imported
InChIKey
SPWKVDHPFJFAAJ-UHFFFAOYSA-N
SMILES
O=C(c1ccccc1)C(Nc1ccccc1)c1ccccc1
Aliases
BDBM50626747 (preferred) Acetophenone, 2-phenyl-2-phenylamino (source_name) BDBM50626747 (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:BDBM50626747 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626747 Open - 10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem CID277501 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccccc1)C(Nc1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063746/BDB063746.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063746/BDB063746.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063746/BDB063746.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063746/BDB063746.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063746/BDB063746.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50626747 Ki 38210 nM Low DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1