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BDBM50506484

E3L058265

Internal ID: BDB058265

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB058265/BDB058265.sdf

Basic Properties

Compound ID

E3L058265

Internal ID

BDB058265

Molecular formula

C81H121N19O25

Molecular weight

1760.967000

Exact mass

1759.878100

XLogP

-5.2627

TPSA

722.0500

HBA / HBD

23 / 23

Rotatable bonds

Heavy atoms / rings

125 / 4

Activity summary

Kd unknown 208.00000000 nM
4 activity record(s) imported

InChIKey

MHJMWGHHTJSALQ-HKCFROBDSA-N

SMILES

CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)O

Aliases

BDBM50506484 (preferred) Ac-Gln-Glu-Thr-Phe-Ser-Asp-Leu-Trp-Lys-Leu-Leu-Pro-Glu-Asn-NH2 (source_name) BDBM50506484 (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:BDBM50506484	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50506484	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50506484	Open	-	10.1021/acs.jmedchem.9b00993 PMID: 31971801
PubChem	CID155546101	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058265/BDB058265.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058265/BDB058265.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058265/BDB058265.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058265/BDB058265.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058265/BDB058265.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50506484	IC50	4610 nM	Low	DOI: 10.1021/acs.jmedchem.9b00993 PMID: 31971801	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50506484	Kd	208 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00993 PMID: 31971801	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50506484	IC50	5000 nM	Low	DOI: 10.1021/acs.jmedchem.9b00993 PMID: 31971801	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50506484	Kd	641 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00993 PMID: 31971801	1