E3Docker 2.0

< Back to small molecule database

BDBM50506488

E3L058269

Internal ID: BDB058269

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB058269/BDB058269.sdf

Basic Properties

Compound ID

E3L058269

Internal ID

BDB058269

Molecular formula

C83H134ClN17O24S7

Molecular weight

2014.002000

Exact mass

2011.752113

XLogP

0.7685

TPSA

587.5600

HBA / HBD

24 / 11

Rotatable bonds

Heavy atoms / rings

132 / 5

Activity summary

IC50 unknown 3600.00000000 nM
2 activity record(s) imported

InChIKey

KBUFEZZQKFCQEP-SGNBYVAPSA-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)CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)CN(S(C)(=O)=O)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(=O)(=O)CC/C=C/CCCCS1(=O)=O)S(C)(=O)=O)S(=O)(=O)c1ccc(Cl)cc1

Aliases

BDBM50506488 (preferred) BDBM50506488 (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:BDBM50506488	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50506488	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50506488	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)CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)CN(S(C)(=O)=O)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(=O)(=O)CC/C=C/CCCCS1(=O)=O)S(C)(=O)=O)S(=O)(=O)c1ccc(Cl)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058269/BDB058269.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058269/BDB058269.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058269/BDB058269.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058269/BDB058269.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058269/BDB058269.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50506488	IC50	3600 nM	Low	DOI: 10.1021/acs.jmedchem.9b00993 PMID: 31971801	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50506488	IC50	6600 nM	Low	DOI: 10.1021/acs.jmedchem.9b00993 PMID: 31971801	1