E3Docker 2.0

BDBM13207

E3L000204

Internal ID: BDB000204

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB000204/BDB000204.sdf

Basic Properties

Compound ID

E3L000204

Internal ID

BDB000204

Molecular formula

C18H24N4O3

Molecular weight

344.415000

Exact mass

344.184841

XLogP

0.6105

TPSA

104.5300

HBA / HBD

4 / 3

Rotatable bonds

Heavy atoms / rings

25 / 3

Activity summary

Ki > 100000.00000000 nM
1 activity record(s) imported

InChIKey

XZLVUDTWCKTORR-MXAVVETBSA-N

SMILES

C[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)Nc3ccccc3)N2C1=O

Aliases

BDBM13207 (preferred) (3S,6S,8aS)-6-[(2S)-2-aminopropanamido]-5-oxo-N-phenyl-octahydroindolizine-3-carboxamide (source_name) BDBM13207 (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:BDBM13207	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM13207	Open	-	10.1021/jm0499108 PMID: 15293984
PubChem	CID11279382	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)Nc3ccccc3)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000204/BDB000204.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000204/BDB000204.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000204/BDB000204.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000204/BDB000204.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000204/BDB000204.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM13207	Ki	>100000 nM	Low	DOI: 10.1021/jm0499108 PMID: 15293984	1