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BDBM50554661

E3L060485

Internal ID: BDB060485

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB060485/BDB060485.sdf

Basic Properties

Compound ID

E3L060485

Internal ID

BDB060485

Molecular formula

C71H110F3N15O22S4

Molecular weight

1711.006000

Exact mass

1709.678479

XLogP

-2.6863

TPSA

558.2900

HBA / HBD

22 / 14

Rotatable bonds

Heavy atoms / rings

115 / 3

Activity summary

Kd unknown 33.00000000 nM
2 activity record(s) imported

InChIKey

ZYJYVQVDXIBHPT-WIZPFJGXSA-N

SMILES

CC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(C(F)(F)F)cc1)S(C)(=O)=O)[C@H](C)O

Aliases

BDBM50554661 (preferred) BDBM50554661 (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:BDBM50554661	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50554661	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50554661	Open	-	10.1021/acs.jmedchem.0c01638 PMID: 33140956

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(C(F)(F)F)cc1)S(C)(=O)=O)[C@H](C)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060485/BDB060485.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060485/BDB060485.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060485/BDB060485.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060485/BDB060485.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060485/BDB060485.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50554661	Kd	33 nM	High	DOI: 10.1021/acs.jmedchem.0c01638 PMID: 33140956	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50554661	Kd	115 nM	Moderate	DOI: 10.1021/acs.jmedchem.0c01638 PMID: 33140956	1