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BDBM50631443

E3L064302

Internal ID: BDB064302

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB064302/BDB064302.sdf

Basic Properties

Compound ID

E3L064302

Internal ID

BDB064302

Molecular formula

C37H47Cl2N5O4S

Molecular weight

728.787000

Exact mass

727.272581

XLogP

6.6512

TPSA

108.5400

HBA / HBD

7 / 1

Rotatable bonds

Heavy atoms / rings

49 / 5

Activity summary

Ki unknown 1.80000000 nM
2 activity record(s) imported

InChIKey

WZJUTDURUQJHRV-PQQNNWGCSA-N

SMILES

CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](N)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1

Aliases

BDBM50631443 (preferred) [(4S,5R)-5-amino-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4-methylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone (source_name) BDBM50631443 (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:BDBM50631443	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50631443	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50631443	Open	-	10.1021/acs.jmedchem.3c01815 PMID: 38062557
PubChem	CID172465996	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](N)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064302/BDB064302.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064302/BDB064302.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064302/BDB064302.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064302/BDB064302.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064302/BDB064302.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50631443	Ki	1.8 nM	Very high	DOI: 10.1021/acs.jmedchem.3c01815 PMID: 38062557	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50631443	Ki	1692 nM	Low	DOI: 10.1021/acs.jmedchem.3c01815 PMID: 38062557	1