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BDBM50626782

E3L063781

Internal ID: BDB063781

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB063781/BDB063781.sdf

Basic Properties

Compound ID

E3L063781

Internal ID

BDB063781

Molecular formula

C32H24Cl3FN2O5

Molecular weight

641.910000

Exact mass

640.073483

XLogP

7.9486

TPSA

92.7800

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

43 / 4

Activity summary

Ki unknown 960.00000000 nM
2 activity record(s) imported

InChIKey

WWRMHOUDRPTEIJ-UHFFFAOYSA-N

SMILES

COC(=O)c1ccc(NC(=O)CCC(=O)N(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)cc1

Aliases

BDBM50626782 (preferred) methyl 4-[[4-(4-chloro-N-[1-(2-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-2-oxoethyl]anilino)-4-oxobutanoyl]amino]benzoate (source_name) BDBM50626782 (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:BDBM50626782	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50626782	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50626782	Open	-	10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem	CID172444321	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)c1ccc(NC(=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/BDB063781/BDB063781.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063781/BDB063781.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063781/BDB063781.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063781/BDB063781.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063781/BDB063781.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50626782	Ki	960 nM	Moderate	DOI: 10.1016/j.ejmech.2023.115282 PMID: 36989812	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50626782	Ki	29100 nM	Low	DOI: 10.1016/j.ejmech.2023.115282 PMID: 36989812	1