E3Docker 2.0

< Back to small molecule database

BDBM50626783

E3L063782

Internal ID: BDB063782

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB063782/BDB063782.sdf

Basic Properties

Compound ID

E3L063782

Internal ID

BDB063782

Molecular formula

C29H19Cl3FNO4

Molecular weight

570.831000

Exact mass

569.036369

XLogP

7.8435

TPSA

63.6800

HBA / HBD

4 / 0

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

Ki unknown 1060.00000000 nM
2 activity record(s) imported

InChIKey

FOJBUJQMVNWIIV-UHFFFAOYSA-N

SMILES

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

Aliases

BDBM50626783 (preferred) Methyl 4-[[1-(2-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-2-oxoethyl]-(4-chlorophenyl)carbamoyl]benzoate (source_name) BDBM50626783 (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:BDBM50626783	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50626783	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50626783	Open	-	10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem	CID172441118	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)c1ccc(C(=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/BDB063782/BDB063782.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063782/BDB063782.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063782/BDB063782.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063782/BDB063782.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063782/BDB063782.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50626783	Ki	1060 nM	Low	DOI: 10.1016/j.ejmech.2023.115282 PMID: 36989812	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50626783	Ki	12930 nM	Low	DOI: 10.1016/j.ejmech.2023.115282 PMID: 36989812	1