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BDBM50617216

E3L063400

Internal ID: BDB063400

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB063400/BDB063400.sdf

Basic Properties

Compound ID

E3L063400

Internal ID

BDB063400

Molecular formula

C62H71F3N14O10

Molecular weight

1229.332000

Exact mass

1228.542969

XLogP

1.5318

TPSA

342.7000

HBA / HBD

12 / 10

Rotatable bonds

Heavy atoms / rings

89 / 8

Activity summary

IC50 unknown 9.00000000 nM
2 activity record(s) imported

InChIKey

ZAPBZKBLKRCOOA-DZWHKMBNSA-N

SMILES

CC(C)[C@@H]1NC(=O)Cn2cc(nn2)C[C@H](C(N)=O)NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)NC(=O)[C@@H](C(C)C)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

Aliases

BDBM50617216 (preferred) Cyclo[(R)-2-(4-(2-imino-3-amino-3-oxopropyl)-1H-1,2,3-triazol-1-yl)acetyl-Val-Trp-Phe-Gly-homoVal-(m-CF3)Phe-(1-Bz-4-NH)Pro] (source_name) BDBM50617216 (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:BDBM50617216	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50617216	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50617216	Open	-	10.1021/acsmedchemlett.3c00117 PMID: 37312849
PubChem	CID171378349	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(C)[C@@H]1NC(=O)Cn2cc(nn2)C[C@H](C(N)=O)NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)NC(=O)[C@@H](C(C)C)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063400/BDB063400.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063400/BDB063400.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063400/BDB063400.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063400/BDB063400.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063400/BDB063400.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50617216	IC50	9 nM	Very high	DOI: 10.1021/acsmedchemlett.3c00117 PMID: 37312849	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50617216	IC50	9 nM	Very high	DOI: 10.1021/acsmedchemlett.3c00117 PMID: 37312849	1