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BDBM129722

E3L005230

Internal ID: BDB005230

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB005230/BDB005230.sdf

Basic Properties

Compound ID

E3L005230

Internal ID

BDB005230

Molecular formula

C29H26Cl2FN3O2

Molecular weight

538.450000

Exact mass

537.138611

XLogP

7.9521

TPSA

47.3600

HBA / HBD

3 / 0

Rotatable bonds

Heavy atoms / rings

37 / 5

Activity summary

IC50 unknown 0.14000000 nM
5 activity record(s) imported

InChIKey

ORAZTVIFLIRSQY-UHFFFAOYSA-N

SMILES

COc1ccc(F)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O

Aliases

BDBM129722 (preferred) 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(5-fluoro-2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129722 (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:BDBM129722	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM129722	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM129722	Open	-	10.7270/Q29P309G; 10.1016/j.ejmech.2019.05.018; 10.1016/j.bmcl.2018.08.027 PMID: 31100649; 30217415
PubChem	CID86766851	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc(F)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB005230/BDB005230.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB005230/BDB005230.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB005230/BDB005230.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB005230/BDB005230.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB005230/BDB005230.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM129722	IC50	170 nM	Moderate	DOI: 10.1016/j.ejmech.2019.05.018 PMID: 31100649	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM129722	IC50	0.14 nM	Very high	DOI: 10.1016/j.bmcl.2018.08.027 PMID: 30217415	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM129722	IC50	0.17 nM	Very high	DOI: 10.7270/Q29P309G	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM129722	IC50	468 nM	Moderate	DOI: 10.7270/Q29P309G	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM129722	IC50	468 nM	Moderate	DOI: 10.1016/j.ejmech.2019.05.018 PMID: 31100649	1