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BDBM50441336

E3L056309

Internal ID: BDB056309

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB056309/BDB056309.sdf

Basic Properties

Compound ID

E3L056309

Internal ID

BDB056309

Molecular formula

C25H28N4O5

Molecular weight

464.522000

Exact mass

464.205970

XLogP

2.3953

TPSA

105.9300

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

34 / 5

Activity summary

IC50 unknown 569.00000000 nM
4 activity record(s) imported

InChIKey

RJNKRXWCPPRDRL-KSFYIVLOSA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2noc3ccccc23)c2ccccc2OC12CCOCC2

Aliases

BDBM50441336 (preferred) (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide (source_name) BDBM50441336 (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:BDBM50441336	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50441336	Open	-	10.7270/Q2X92968; 10.1021/jm400731m PMID: 24083782
PubChem	CID72713169	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]1C(=O)N(Cc2noc3ccccc23)c2ccccc2OC12CCOCC2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056309/BDB056309.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056309/BDB056309.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056309/BDB056309.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056309/BDB056309.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056309/BDB056309.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441336	IC50	>54800 nM	Low	DOI: 10.7270/Q2X92968	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441336	IC50	569 nM	Moderate	DOI: 10.1021/jm400731m PMID: 24083782	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441336	IC50	569 nM	Moderate	DOI: 10.7270/Q2X92968	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441336	IC50	>54800 nM	Low	DOI: 10.1021/jm400731m PMID: 24083782	1