E3Docker 2.0

< Back to small molecule database

BDBM50441342

E3L056315

Internal ID: BDB056315

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB056315/BDB056315.sdf

Basic Properties

Compound ID

E3L056315

Internal ID

BDB056315

Molecular formula

C25H26BrN3O4

Molecular weight

512.404000

Exact mass

511.110668

XLogP

3.6292

TPSA

79.9000

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

33 / 4

Activity summary

IC50 unknown 101.00000000 nM
5 activity record(s) imported

InChIKey

NYZLBAGNVDGXCG-YWZLYKJASA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O

Aliases

BDBM50441342 (preferred) (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM50441342 (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:BDBM50441342	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50441342	Open	-	10.1021/jm400731m; 10.1021/acs.jmedchem.9b01451; 10.7270/Q2X92968 PMID: 24083782; 32142281
PubChem	CID72712771	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]1COc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056315/BDB056315.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056315/BDB056315.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056315/BDB056315.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056315/BDB056315.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056315/BDB056315.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441342	IC50	101 nM	Moderate	DOI: 10.7270/Q2X92968	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441342	IC50	>54000 nM	Low	DOI: 10.1021/jm400731m PMID: 24083782	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441342	IC50	101 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b01451 PMID: 32142281	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441342	IC50	>54000 nM	Low	DOI: 10.1021/acs.jmedchem.9b01451 PMID: 32142281	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441342	IC50	101 nM	Moderate	DOI: 10.1021/jm400731m PMID: 24083782	1