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BDBM50506490

E3L058271

Internal ID: BDB058271

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB058271/BDB058271.sdf

Basic Properties

Compound ID

E3L058271

Internal ID

BDB058271

Molecular formula

C72H125N17O24S7

Molecular weight

1837.356000

Exact mass

1835.712835

XLogP

-3.1848

TPSA

587.5600

HBA / HBD

24 / 11

Rotatable bonds

Heavy atoms / rings

120 / 3

Activity summary

Kd unknown 98.00000000 nM
4 activity record(s) imported

InChIKey

UOKUFCYHTGHLQT-BOYGMGBESA-N

SMILES

CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](C)CN(CC(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O

Aliases

BDBM50506490 (preferred) BDBM50506490 (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:BDBM50506490	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50506490	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50506490	Open	-	10.1021/acs.jmedchem.9b00993 PMID: 31971801

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](C)CN(CC(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058271/BDB058271.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058271/BDB058271.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058271/BDB058271.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058271/BDB058271.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058271/BDB058271.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50506490	IC50	3950 nM	Low	DOI: 10.1021/acs.jmedchem.9b00993 PMID: 31971801	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50506490	Kd	98 nM	High	DOI: 10.1021/acs.jmedchem.9b00993 PMID: 31971801	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50506490	IC50	7100 nM	Low	DOI: 10.1021/acs.jmedchem.9b00993 PMID: 31971801	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50506490	Kd	593 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00993 PMID: 31971801	1