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BDBM50626741

E3L063740
Internal ID: BDB063740
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063740/BDB063740.sdf
Basic Properties
Compound ID
E3L063740
Internal ID
BDB063740
Molecular formula
C23H17ClF2O3
Molecular weight
414.835000
Exact mass
414.083429
XLogP
5.5513
TPSA
43.3700
HBA / HBD
3 / 0
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
Ki unknown 14570.00000000 nM
1 activity record(s) imported
InChIKey
KYXMMLMMTYHZKI-UHFFFAOYSA-N
SMILES
COc1cccc(CC(C(=O)c2ccc(Cl)cc2)C(=O)c2cc(F)ccc2F)c1
Aliases
BDBM50626741 (preferred) 1-(4-Chlorophenyl)-3-(2,5-difluorophenyl)-2-[(3-methoxyphenyl)methyl]propane-1,3-dione (source_name) BDBM50626741 (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:BDBM50626741 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626741 Open - 10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem CID172451071 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CC(C(=O)c2ccc(Cl)cc2)C(=O)c2cc(F)ccc2F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063740/BDB063740.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063740/BDB063740.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063740/BDB063740.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063740/BDB063740.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063740/BDB063740.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50626741 Ki 14570 nM Low DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1