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BDBM50629225

E3L064171

Internal ID: BDB064171

Activity data available Local docking-ready structure

Dock with O15151

Structure

/e3_file/ligand_db/generated/BDB064171/BDB064171.sdf

Basic Properties

Compound ID

E3L064171

Internal ID

BDB064171

Molecular formula

C62H81ClFN11O11S

Molecular weight

1242.914000

Exact mass

1241.551029

XLogP

3.0851

TPSA

269.1700

HBA / HBD

13 / 5

Rotatable bonds

Heavy atoms / rings

87 / 6

Activity summary

IC50 unknown 30.00000000 nM
1 activity record(s) imported

InChIKey

GDIHHBXNNFCHHL-WPXBTSPOSA-N

SMILES

COCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2cscn2)NC(=O)[C@H](C)N(C)C1=O

Aliases

BDBM50629225 (preferred) cyclo[D-N(Me)Ala-N(Me)Ala-Phe(4-F)-Gly(tBu)-Phe(4-Cl)-N(Me)Phe-D-Pro-Hse(Me)(Me)-N(Me)Ala-Tza] (source_name) BDBM50629225 (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:BDBM50629225	medium ; target=Protein Mdm4

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50629225	Open	-	10.1021/acsmedchemlett.3c00102 PMID: 37736191
PubChem	CID172452835	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	COCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2cscn2)NC(=O)[C@H](C)N(C)C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064171/BDB064171.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064171/BDB064171.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064171/BDB064171.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064171/BDB064171.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064171/BDB064171.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50629225	IC50	30 nM	High	DOI: 10.1021/acsmedchemlett.3c00102 PMID: 37736191	1