E3Docker 2.0

Me-Ala-Phe(4-NO2)-Pro-Phe-NH2

E3L057306

Internal ID: BDB057306

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB057306/BDB057306.sdf

Basic Properties

Compound ID

E3L057306

Internal ID

BDB057306

Molecular formula

C27H34N6O6

Molecular weight

538.605000

Exact mass

538.253983

XLogP

0.4338

TPSA

176.7700

HBA / HBD

7 / 4

Rotatable bonds

Heavy atoms / rings

39 / 3

Activity summary

Kd unknown 280.00000000 nM
1 activity record(s) imported

InChIKey

CDAWWHNORHRVBI-ZMVGRULKSA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Aliases

BDBM50465652 (preferred) Me-Ala-Phe(4-NO2)-Pro-Phe-NH2 (source_name) BDBM50465652 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P98170	XIAP;API3;BIRC4;IAP3 E3 ubiquitin-protein ligase XIAP	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50465652	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50465652	Open	-	10.1021/acs.jmedchem.8b00810 PMID: 29940121
PubChem	CID145993993	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN[C@@H](C)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057306/BDB057306.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057306/BDB057306.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057306/BDB057306.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057306/BDB057306.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057306/BDB057306.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50465652	Kd	280 nM	Moderate	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1