E3Docker 2.0

< Back to small molecule database

BDBM13179

E3L000177

Internal ID: BDB000177

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB000177/BDB000177.sdf

Basic Properties

Compound ID

E3L000177

Internal ID

BDB000177

Molecular formula

C28H42N4O3

Molecular weight

482.669000

Exact mass

482.325691

XLogP

3.1864

TPSA

81.7500

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

35 / 4

Activity summary

Kd > 1000.00000000 nM
1 activity record(s) imported

InChIKey

PMBQJHSGBORKGP-CTZQYXLCSA-N

SMILES

C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1)N(C)C

Aliases

BDBM13179 (preferred) (2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(dimethylamino)propanamido]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (source_name) BDBM13179 (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:BDBM13179	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM13179	Open	-	10.1021/jm040037k PMID: 15317454
PubChem	CID11329163	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1)N(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000177/BDB000177.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000177/BDB000177.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000177/BDB000177.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000177/BDB000177.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000177/BDB000177.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM13179	Kd	>1000 nM	Moderate	DOI: 10.1021/jm040037k PMID: 15317454	1