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BDBM50436874

E3L056123

Internal ID: BDB056123

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB056123/BDB056123.sdf

Basic Properties

Compound ID

E3L056123

Internal ID

BDB056123

Molecular formula

C22H34N4O3

Molecular weight

402.539000

Exact mass

402.263091

XLogP

1.4336

TPSA

99.3300

HBA / HBD

4 / 4

Rotatable bonds

Heavy atoms / rings

29 / 2

Activity summary

Ki unknown 780.00000000 nM
2 activity record(s) imported

InChIKey

NKTMPLCHKZQWOG-SAKMYQHLSA-N

SMILES

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

Aliases

BDBM50436874 (preferred) (2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]butanamide (source_name) BDBM50436874 (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:BDBM50436874	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50436874	Open	-	10.1016/j.bmcl.2013.04.096 PMID: 23743278
PubChem	CID71713794	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](C(=O)N[C@@H](C)C(=O)N[C@@H]1CCCc2ccccc21)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056123/BDB056123.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056123/BDB056123.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056123/BDB056123.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056123/BDB056123.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056123/BDB056123.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50436874	Ki	780 nM	Moderate	DOI: 10.1016/j.bmcl.2013.04.096 PMID: 23743278	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50436874	Ki	2650 nM	Low	DOI: 10.1016/j.bmcl.2013.04.096 PMID: 23743278	1