E3Docker 2.0

< Back to small molecule database

BDBM50388972

E3L054833

Internal ID: BDB054833

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB054833/BDB054833.sdf

Basic Properties

Compound ID

E3L054833

Internal ID

BDB054833

Molecular formula

C30H42N4O5

Molecular weight

538.689000

Exact mass

538.315520

XLogP

1.3978

TPSA

131.0000

HBA / HBD

6 / 5

Rotatable bonds

Heavy atoms / rings

39 / 3

Activity summary

Ki unknown 800.00000000 nM
1 activity record(s) imported

InChIKey

CULLTURVHZXDJG-OIMINJBOSA-N

SMILES

CC(C)[C@H](NC(=O)[C@H](C)NC[C@H](O)CO)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1

Aliases

BDBM50388972 (preferred) (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,3-dihydroxypropyl]amino]propanoyl]amino]-3-methylbutanoyl]-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide (source_name) BDBM50388972 (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:BDBM50388972	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50388972	Open	-	10.1021/jm300060k PMID: 22413863
PubChem	CID57522924	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)[C@H](NC(=O)[C@H](C)NC[C@H](O)CO)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054833/BDB054833.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054833/BDB054833.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054833/BDB054833.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054833/BDB054833.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054833/BDB054833.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50388972	Ki	800 nM	Moderate	DOI: 10.1021/jm300060k PMID: 22413863	1