< Back to small molecule database

BDBM50626740

E3L063739
Internal ID: BDB063739
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063739/BDB063739.sdf
Basic Properties
Compound ID
E3L063739
Internal ID
BDB063739
Molecular formula
C23H14ClF5O2
Molecular weight
452.806000
Exact mass
452.060248
XLogP
6.5615
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
6
Heavy atoms / rings
31 / 3
Activity summary
Ki unknown 13400.00000000 nM
1 activity record(s) imported
InChIKey
NZTSHSCBILISGQ-UHFFFAOYSA-N
SMILES
O=C(c1ccc(Cl)cc1)C(Cc1cccc(C(F)(F)F)c1)C(=O)c1cc(F)ccc1F
Aliases
BDBM50626740 (preferred) 1-(4-Chlorophenyl)-3-(2,5-difluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-dione (source_name) BDBM50626740 (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:BDBM50626740 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626740 Open - 10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem CID172469615 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Cl)cc1)C(Cc1cccc(C(F)(F)F)c1)C(=O)c1cc(F)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063739/BDB063739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063739/BDB063739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063739/BDB063739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063739/BDB063739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063739/BDB063739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50626740 Ki 13400 nM Low DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1