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BDBM50506496

E3L058277

Internal ID: BDB058277

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB058277/BDB058277.sdf

Basic Properties

Compound ID

E3L058277

Internal ID

BDB058277

Molecular formula

C66H113N15O21S6

Molecular weight

1645.116000

Exact mass

1643.655972

XLogP

-1.9511

TPSA

521.0800

HBA / HBD

21 / 10

Rotatable bonds

Heavy atoms / rings

108 / 3

Activity summary

Kd unknown 109.00000000 nM
2 activity record(s) imported

InChIKey

SJSCVONYWXSWQT-VICXIOLRSA-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(N)=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

BDBM50506496 (preferred) BDBM50506496 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50506496	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50506496	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(N)=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/BDB058277/BDB058277.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058277/BDB058277.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058277/BDB058277.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058277/BDB058277.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058277/BDB058277.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50506496	IC50	10300 nM	Low	DOI: 10.1021/acs.jmedchem.9b00993 PMID: 31971801	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50506496	Kd	109 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00993 PMID: 31971801	1