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BDBM50436877

E3L056125

Internal ID: BDB056125

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB056125/BDB056125.sdf

Basic Properties

Compound ID

E3L056125

Internal ID

BDB056125

Molecular formula

C32H45N5O5

Molecular weight

579.742000

Exact mass

579.342070

XLogP

3.1203

TPSA

137.6600

HBA / HBD

6 / 5

Rotatable bonds

Heavy atoms / rings

42 / 3

Activity summary

Ki unknown 530.00000000 nM
2 activity record(s) imported

InChIKey

LAEIPUYJNBHTFF-QTMWPNOBSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21)C(C)C

Aliases

BDBM50436877 (preferred) benzyl N-[(4S)-4-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-5-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentyl]carbamate (source_name) BDBM50436877 (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:BDBM50436877	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50436877	Open	-	10.1016/j.bmcl.2013.04.096 PMID: 23743278
PubChem	CID71713956	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](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056125/BDB056125.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056125/BDB056125.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056125/BDB056125.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056125/BDB056125.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056125/BDB056125.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50436877	Ki	2750 nM	Low	DOI: 10.1016/j.bmcl.2013.04.096 PMID: 23743278	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50436877	Ki	530 nM	Moderate	DOI: 10.1016/j.bmcl.2013.04.096 PMID: 23743278	1