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BDBM50441341

E3L056314

Internal ID: BDB056314

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB056314/BDB056314.sdf

Basic Properties

Compound ID

E3L056314

Internal ID

BDB056314

Molecular formula

C29H32BrN3O5

Molecular weight

582.495000

Exact mass

581.152533

XLogP

4.1784

TPSA

89.1300

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

38 / 5

Activity summary

IC50 unknown 65.00000000 nM
6 activity record(s) imported

InChIKey

VUTQKGLPLFESJM-HFJWLAOPSA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12CCOCC2

Aliases

BDBM50441341 (preferred) (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide (source_name) BDBM50441341 (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:BDBM50441341	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50441341	Open	-	10.7270/Q2X92968; 10.1021/jm400731m PMID: 24083782
PubChem	CID72712969	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(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12CCOCC2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056314/BDB056314.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056314/BDB056314.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056314/BDB056314.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056314/BDB056314.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056314/BDB056314.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441341	IC50	65 nM	High	DOI: 10.7270/Q2X92968	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441341	IC50	65 nM	High	DOI: 10.1021/jm400731m PMID: 24083782	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441341	IC50	22900 nM	Low	DOI: 10.7270/Q2X92968	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441341	IC50	23500 nM	Low	DOI: 10.1021/jm400731m PMID: 24083782	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441341	IC50	26230 nM	Low	DOI: 10.7270/Q2X92968	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441341	IC50	23465 nM	Low	DOI: 10.7270/Q2X92968	1