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BDBM50626744

E3L063743
Internal ID: BDB063743
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063743/BDB063743.sdf
Basic Properties
Compound ID
E3L063743
Internal ID
BDB063743
Molecular formula
C21H13Cl2F2NO2
Molecular weight
420.242000
Exact mass
419.029140
XLogP
5.5911
TPSA
47.0300
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
Ki unknown 15340.00000000 nM
1 activity record(s) imported
InChIKey
PVCSUBILCKPSQX-UHFFFAOYSA-N
SMILES
O=C(c1ccc(Cl)cc1)C(Cc1ccc(Cl)nc1)C(=O)c1cc(F)ccc1F
Aliases
BDBM50626744 (preferred) 1-(4-Chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-3-(2,5-difluorophenyl)propane-1,3-dione (source_name) BDBM50626744 (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:BDBM50626744 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626744 Open - 10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem CID172468192 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Cl)cc1)C(Cc1ccc(Cl)nc1)C(=O)c1cc(F)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063743/BDB063743.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063743/BDB063743.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063743/BDB063743.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063743/BDB063743.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063743/BDB063743.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50626744 Ki 15340 nM Low DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1