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BDBM50626752

E3L063751
Internal ID: BDB063751
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063751/BDB063751.sdf
Basic Properties
Compound ID
E3L063751
Internal ID
BDB063751
Molecular formula
C20H14BrCl2NO
Molecular weight
435.148000
Exact mass
432.963582
XLogP
6.7920
TPSA
29.1000
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
Ki unknown 13150.00000000 nM
1 activity record(s) imported
InChIKey
CGIZFTJOQNQBBZ-UHFFFAOYSA-N
SMILES
O=C(c1ccc(Br)cc1)C(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1
Aliases
BDBM50626752 (preferred) 1-(4-Bromophenyl)-2-(4-chloroanilino)-2-(4-chlorophenyl)ethanone (source_name) BDBM50626752 (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:BDBM50626752 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626752 Open - 10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem CID172453598 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Br)cc1)C(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063751/BDB063751.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063751/BDB063751.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063751/BDB063751.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063751/BDB063751.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063751/BDB063751.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50626752 Ki 13150 nM Low DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1