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BDBM50501938

E3L058062

Internal ID: BDB058062

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB058062/BDB058062.sdf

Basic Properties

Compound ID

E3L058062

Internal ID

BDB058062

Molecular formula

C22H32N4O5

Molecular weight

432.521000

Exact mass

432.237270

XLogP

0.2775

TPSA

141.8300

HBA / HBD

5 / 4

Rotatable bonds

Heavy atoms / rings

31 / 2

Activity summary

IC50 unknown 56.00000000 nM
3 activity record(s) imported

InChIKey

XUBVKHIPJRETSS-DKIMLUQUSA-N

SMILES

CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Aliases

BDBM50501938 (preferred) (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (source_name) BDBM50501938 (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:BDBM50501938	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50501938	Open	-	10.1021/acs.jmedchem.9b00561 PMID: 31095386
PubChem	CID10181236	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058062/BDB058062.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058062/BDB058062.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058062/BDB058062.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058062/BDB058062.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058062/BDB058062.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501938	IC50	56 nM	High	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501938	IC50	64 nM	High	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501938	IC50	108 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1