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BDBM50626754

E3L063753
Internal ID: BDB063753
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063753/BDB063753.sdf
Basic Properties
Compound ID
E3L063753
Internal ID
BDB063753
Molecular formula
C20H13Cl3FNO
Molecular weight
408.687000
Exact mass
407.004675
XLogP
6.8220
TPSA
29.1000
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
Ki unknown 910.00000000 nM
1 activity record(s) imported
InChIKey
PYTNJIWVMBTQAM-UHFFFAOYSA-N
SMILES
O=C(c1ccc(Cl)cc1)C(Nc1ccc(Cl)cc1)c1ccc(F)cc1Cl
Aliases
BDBM50626754 (preferred) 2-(4-Chloroanilino)-2-(2-chloro-4-fluorophenyl)-1-(4-chlorophenyl)ethanone (source_name) BDBM50626754 (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:BDBM50626754 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626754 Open - 10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem CID172457032 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Cl)cc1)C(Nc1ccc(Cl)cc1)c1ccc(F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063753/BDB063753.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063753/BDB063753.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063753/BDB063753.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063753/BDB063753.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063753/BDB063753.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50626754 Ki 910 nM Moderate DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1