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BDBM50441338

E3L056311

Internal ID: BDB056311

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB056311/BDB056311.sdf

Basic Properties

Compound ID

E3L056311

Internal ID

BDB056311

Molecular formula

C30H33N3O7

Molecular weight

547.608000

Exact mass

547.231850

XLogP

3.1141

TPSA

126.4300

HBA / HBD

7 / 3

Rotatable bonds

Heavy atoms / rings

40 / 5

Activity summary

IC50 unknown 18.00000000 nM
3 activity record(s) imported

InChIKey

PXBQMHIHZVFKSD-HFJWLAOPSA-N

SMILES

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

Aliases

BDBM50441338 (preferred) 6-Methoxy-5-({(3s)-3-[(N-Methyl-L-Alanyl)amino]-4-Oxo-2',3,3',4,5',6'-Hexahydro-5h-Spiro[1,5-Benzoxazepine-2,4'-Pyran]-5-Yl}methyl)naphthalene-2-Carboxylic Acid (source_name) BDBM50441338 (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:BDBM50441338	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50441338	Open	-	10.7270/Q2X92968; 10.1021/jm400731m PMID: 24083782
PubChem	CID71819720	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(C(=O)O)ccc23)c2ccccc2OC12CCOCC2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056311/BDB056311.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056311/BDB056311.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056311/BDB056311.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056311/BDB056311.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056311/BDB056311.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441338	IC50	18 nM	High	DOI: 10.1021/jm400731m PMID: 24083782	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441338	IC50	22640 nM	Low	DOI: 10.7270/Q2X92968	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441338	IC50	22600 nM	Low	DOI: 10.1021/jm400731m PMID: 24083782	1