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BDBM50626769

E3L063768
Internal ID: BDB063768
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063768/BDB063768.sdf
Basic Properties
Compound ID
E3L063768
Internal ID
BDB063768
Molecular formula
C27H23Cl3FNO4
Molecular weight
550.841000
Exact mass
549.067669
XLogP
7.4765
TPSA
63.6800
HBA / HBD
4 / 0
Rotatable bonds
10
Heavy atoms / rings
36 / 3
Activity summary
Ki unknown 820.00000000 nM
1 activity record(s) imported
InChIKey
LJIIXLYZLDHBJU-UHFFFAOYSA-N
SMILES
COC(=O)CCCCC(=O)N(c1ccc(Cl)cc1)C(C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1Cl
Aliases
BDBM50626769 (preferred) methyl 6-(4-chloro-N-[1-(2-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-2-oxoethyl]anilino)-6-oxohexanoate (source_name) BDBM50626769 (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:BDBM50626769 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626769 Open - 10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem CID172441424 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CCCCC(=O)N(c1ccc(Cl)cc1)C(C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063768/BDB063768.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063768/BDB063768.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063768/BDB063768.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063768/BDB063768.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063768/BDB063768.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50626769 Ki 820 nM Moderate DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1