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BDBM50626777

E3L063776

Internal ID: BDB063776

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB063776/BDB063776.sdf

Basic Properties

Compound ID

E3L063776

Internal ID

BDB063776

Molecular formula

C30H27Cl3FN3O4

Molecular weight

618.920000

Exact mass

617.105118

XLogP

6.2140

TPSA

78.0000

HBA / HBD

4 / 0

Rotatable bonds

Heavy atoms / rings

41 / 4

Activity summary

Ki unknown 350.00000000 nM
2 activity record(s) imported

InChIKey

AUGFYXYOVBERIH-UHFFFAOYSA-N

SMILES

CC(=O)N1CCN(C(=O)CCC(=O)N(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)CC1

Aliases

BDBM50626777 (preferred) 4-(4-acetylpiperazin-1-yl)-N-[1-(2-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-2-oxoethyl]-N-(4-chlorophenyl)-4-oxobutanamide (source_name) BDBM50626777 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O15151	MDM4;MDMX Protein Mdm4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50626777	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50626777	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50626777	Open	-	10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem	CID172463652	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N1CCN(C(=O)CCC(=O)N(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063776/BDB063776.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063776/BDB063776.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063776/BDB063776.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063776/BDB063776.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063776/BDB063776.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50626777	Ki	350 nM	Moderate	DOI: 10.1016/j.ejmech.2023.115282 PMID: 36989812	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50626777	Ki	7430 nM	Low	DOI: 10.1016/j.ejmech.2023.115282 PMID: 36989812	1