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BDBM50554657

E3L060481

Internal ID: BDB060481

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB060481/BDB060481.sdf

Basic Properties

Compound ID

E3L060481

Internal ID

BDB060481

Molecular formula

C90H37N15O23S4

Molecular weight

1824.636000

Exact mass

1823.106956

XLogP

-2.6471

TPSA

588.3900

HBA / HBD

19 / 0

Rotatable bonds

Heavy atoms / rings

132 / 6

Activity summary

Kd unknown 62.00000000 nM
2 activity record(s) imported

InChIKey

ZZVZEQBDNONMDP-LQRHNHTRSA-N

SMILES

[C][C]([C])[C][C@H]([N]C(=O)[C]N([C][C@H]([C][C][C][C][N])[N]C(=O)[C@H]([C])[N]C(=O)[C]N([C][C@H]([C]c1ccc([O])cc1)[N]C(=O)[C@H]([C][C]C([O])=O)[N]C(=O)[C]N([C][C@H]([C]c1ccccc1)[N]C(=O)[C]([N]C([C])=O)[C@H]([C])[O])S([C])(=O)=O)S(=O)(=O)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1)S(=O)(=O)[C][C]([C])[C])C(=O)[N][C@@H]([C][O])[C]N([C]C(=O)[N][C@@H]([C])C([N])=O)S([C])(=O)=O

Aliases

BDBM50554657 (preferred) BDBM50554657 (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:BDBM50554657	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50554657	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50554657	Open	-	10.1021/acs.jmedchem.0c01638 PMID: 33140956

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	[C][C]([C])[C][C@H]([N]C(=O)[C]N([C][C@H]([C][C][C][C][N])[N]C(=O)[C@H]([C])[N]C(=O)[C]N([C][C@H]([C]c1ccc([O])cc1)[N]C(=O)[C@H]([C][C]C([O])=O)[N]C(=O)[C]N([C][C@H]([C]c1ccccc1)[N]C(=O)[C]([N]C([C])=O)[C@H]([C])[O])S([C])(=O)=O)S(=O)(=O)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1)S(=O)(=O)[C][C]([C])[C])C(=O)[N][C@@H]([C][O])[C]N([C]C(=O)[N][C@@H]([C])C([N])=O)S([C])(=O)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060481/BDB060481.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060481/BDB060481.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060481/BDB060481.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060481/BDB060481.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060481/BDB060481.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50554657	Kd	62 nM	High	DOI: 10.1021/acs.jmedchem.0c01638 PMID: 33140956	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50554657	Kd	372 nM	Moderate	DOI: 10.1021/acs.jmedchem.0c01638 PMID: 33140956	1