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BDBM50403304

E3L055191

Internal ID: BDB055191

Activity data available Local docking-ready structure

Dock with O15151

Structure

/e3_file/ligand_db/generated/BDB055191/BDB055191.sdf

Basic Properties

Compound ID

E3L055191

Internal ID

BDB055191

Molecular formula

C74H99N17O21

Molecular weight

1562.704000

Exact mass

1561.720143

XLogP

-3.1597

TPSA

622.0600

HBA / HBD

20 / 22

Rotatable bonds

Heavy atoms / rings

112 / 6

Activity summary

IC50 unknown 110.00000000 nM
1 activity record(s) imported

InChIKey

NQSNGPBHIPKMKT-LEEWRXQBSA-N

SMILES

CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O

Aliases

BDBM50403304 (preferred) BDBM50403304 (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:BDBM50403304	medium ; target=Protein Mdm4

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50403304	Open	-	10.7270/Q2DV1Q2X PMID: 34286973

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055191/BDB055191.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055191/BDB055191.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055191/BDB055191.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055191/BDB055191.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055191/BDB055191.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50403304	IC50	110 nM	Moderate	DOI: 10.7270/Q2DV1Q2X PMID: 34286973	1