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BDBM50626738

E3L063737
Internal ID: BDB063737
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063737/BDB063737.sdf
Basic Properties
Compound ID
E3L063737
Internal ID
BDB063737
Molecular formula
C22H13Cl3F2O2
Molecular weight
453.699000
Exact mass
451.994919
XLogP
6.8495
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
Ki unknown 7690.00000000 nM
1 activity record(s) imported
InChIKey
MPXQUHPCLOQQGL-UHFFFAOYSA-N
SMILES
O=C(c1ccc(Cl)cc1)C(Cc1cc(Cl)cc(Cl)c1)C(=O)c1cc(F)ccc1F
Aliases
BDBM50626738 (preferred) 1-(4-Chlorophenyl)-2-[(3,5-dichlorophenyl)methyl]-3-(2,5-difluorophenyl)propane-1,3-dione (source_name) BDBM50626738 (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:BDBM50626738 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626738 Open - 10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem CID172459669 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Cl)cc1)C(Cc1cc(Cl)cc(Cl)c1)C(=O)c1cc(F)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063737/BDB063737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063737/BDB063737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063737/BDB063737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063737/BDB063737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063737/BDB063737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50626738 Ki 7690 nM Low DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1