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BDBM50646935

E3L065173

Internal ID: BDB065173

Activity data available Local docking-ready structure

Dock with O15151

Structure

/e3_file/ligand_db/generated/BDB065173/BDB065173.sdf

Basic Properties

Compound ID

E3L065173

Internal ID

BDB065173

Molecular formula

C57H88FN11O10S

Molecular weight

1138.463000

Exact mass

1137.642037

XLogP

3.2900

TPSA

251.1500

HBA / HBD

12 / 4

Rotatable bonds

Heavy atoms / rings

80 / 4

Activity summary

IC50 unknown 70.00000000 nM
1 activity record(s) imported

InChIKey

GIDRLHRXJFUPCX-DCMWNUTASA-N

SMILES

CCCCC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=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)C(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CC(CC)CC)N(C)C1=O

Aliases

BDBM50646935 (preferred) BDBM50646935 (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:BDBM50646935	medium ; target=Protein Mdm4

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50646935	Open	-	10.7270/Q2TF032P PMID: 39185935

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=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)C(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CC(CC)CC)N(C)C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065173/BDB065173.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065173/BDB065173.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065173/BDB065173.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB065173/BDB065173.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB065173/BDB065173.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50646935	IC50	70 nM	High	DOI: 10.7270/Q2TF032P PMID: 39185935	1