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BDBM13167

E3L000167

Internal ID: BDB000167

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB000167/BDB000167.sdf

Basic Properties

Compound ID

E3L000167

Internal ID

BDB000167

Molecular formula

C25H38N4O3

Molecular weight

442.604000

Exact mass

442.294391

XLogP

2.3100

TPSA

90.5400

HBA / HBD

4 / 3

Rotatable bonds

Heavy atoms / rings

32 / 3

Activity summary

Kd unknown 12.00000000 nM
2 activity record(s) imported

InChIKey

JUJIMRZGUBTJRV-LRGNLBRXSA-N

SMILES

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

Aliases

BDBM13167 (preferred) (2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (source_name) BDBM13167 (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:BDBM13167	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM13167	Open	-	10.1021/jm040037k; 10.1021/acs.jmedchem.8b01668 PMID: 15317454; 30676015
PubChem	CID11166638	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)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C	keep_bindingdb_stereo_or_protonation_variant
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000167/BDB000167.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000167/BDB000167.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000167/BDB000167.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000167/BDB000167.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000167/BDB000167.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM13167	Kd	706 nM	Moderate	DOI: 10.1021/jm040037k PMID: 15317454	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM13167	Kd	12 nM	High	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	1