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BDBM50626753

E3L063752
Internal ID: BDB063752
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063752/BDB063752.sdf
Basic Properties
Compound ID
E3L063752
Internal ID
BDB063752
Molecular formula
C21H16Cl2FNO2
Molecular weight
404.268000
Exact mass
403.054212
XLogP
6.1772
TPSA
38.3300
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
Ki unknown 27840.00000000 nM
1 activity record(s) imported
InChIKey
JSMFAUCTJUJUJF-UHFFFAOYSA-N
SMILES
COc1ccc(NC(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)cc1
Aliases
BDBM50626753 (preferred) 2-(2-Chloro-4-fluorophenyl)-1-(4-chlorophenyl)-2-(4-methoxyanilino)ethanone (source_name) BDBM50626753 (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:BDBM50626753 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626753 Open - 10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem CID172456297 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063752/BDB063752.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063752/BDB063752.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063752/BDB063752.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063752/BDB063752.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063752/BDB063752.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50626753 Ki 27840 nM Low DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1