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BDBM129785

E3L005293

Internal ID: BDB005293

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB005293/BDB005293.sdf

Basic Properties

Compound ID

E3L005293

Internal ID

BDB005293

Molecular formula

C28H24Cl2FN3O2

Molecular weight

524.423000

Exact mass

523.122961

XLogP

7.6437

TPSA

47.3600

HBA / HBD

3 / 0

Rotatable bonds

Heavy atoms / rings

36 / 5

Activity summary

IC50 unknown 0.41000000 nM
4 activity record(s) imported

InChIKey

KWTIXCAYTLZJLJ-UHFFFAOYSA-N

SMILES

COc1ccccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cccc(Cl)c1F)C2=O

Aliases

BDBM129785 (preferred) 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129785 (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:BDBM129785	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM129785	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM129785	Open	-	10.7270/Q29P309G; 10.1016/j.ejmech.2019.05.018 PMID: 31100649
PubChem	CID71678942	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cccc(Cl)c1F)C2=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB005293/BDB005293.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB005293/BDB005293.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB005293/BDB005293.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB005293/BDB005293.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB005293/BDB005293.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM129785	IC50	9500 nM	Low	DOI: 10.1016/j.ejmech.2019.05.018 PMID: 31100649	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM129785	IC50	0.41 nM	Very high	DOI: 10.7270/Q29P309G	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM129785	IC50	710 nM	Moderate	DOI: 10.7270/Q29P309G	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM129785	IC50	27800 nM	Low	DOI: 10.1016/j.ejmech.2019.05.018 PMID: 31100649	1