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BDBM13169

E3L000169

Internal ID: BDB000169

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB000169/BDB000169.sdf

Basic Properties

Compound ID

E3L000169

Internal ID

BDB000169

Molecular formula

C24H36N4O3

Molecular weight

428.577000

Exact mass

428.278741

XLogP

1.9199

TPSA

90.5400

HBA / HBD

4 / 3

Rotatable bonds

Heavy atoms / rings

31 / 3

Activity summary

Kd unknown 29.00000000 nM
2 activity record(s) imported

InChIKey

OINZSHMABRPILQ-MVJPYGJCSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCc2ccccc21)C(C)(C)C

Aliases

BDBM13169 (preferred) (2S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]pyrrolidine-2-carboxamide (source_name) BDBM13169 (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:BDBM13169	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM13169	Open	-	10.1021/jm040037k; 10.1021/acs.jmedchem.8b01668 PMID: 15317454; 30676015
PubChem	CID11750738	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]1CCc2ccccc21)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000169/BDB000169.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000169/BDB000169.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000169/BDB000169.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000169/BDB000169.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000169/BDB000169.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM13169	Kd	29 nM	High	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM13169	Kd	>1000 nM	Moderate	DOI: 10.1021/jm040037k PMID: 15317454	1