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BDBM50646934

E3L065172

Internal ID: BDB065172

Activity data available Local docking-ready structure

Dock with O15151

Structure

/e3_file/ligand_db/generated/BDB065172/BDB065172.sdf

Basic Properties

Compound ID

E3L065172

Internal ID

BDB065172

Molecular formula

C59H75ClFN11O10S

Molecular weight

1184.834000

Exact mass

1183.509164

XLogP

2.6800

TPSA

259.9400

HBA / HBD

12 / 5

Rotatable bonds

Heavy atoms / rings

83 / 6

Activity summary

IC50 unknown 30.00000000 nM
1 activity record(s) imported

InChIKey

INPLDSAPSDBLLW-OXDQBNBYSA-N

SMILES

C[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2cscn2)C(=O)N1C

Aliases

BDBM50646934 (preferred) cyclo[D-N(Me)Ala-N(Me)Ala-Phe(4-F)-Gly(tBu)-Phe(4-Cl)-N(Me)Phe-D-Pro-Gly-N(Me)Ala-Tza] (source_name) BDBM50646934 (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:BDBM50646934	medium ; target=Protein Mdm4

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50646934	Open	-	10.7270/Q2TF032P PMID: 39185935
PubChem	CID177378249	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2cscn2)C(=O)N1C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065172/BDB065172.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065172/BDB065172.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065172/BDB065172.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB065172/BDB065172.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB065172/BDB065172.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50646934	IC50	30 nM	High	DOI: 10.7270/Q2TF032P PMID: 39185935	1