< Back to small molecule database

BDBM237626

E3L011508
Internal ID: BDB011508
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011508/BDB011508.sdf
Basic Properties
Compound ID
E3L011508
Internal ID
BDB011508
Molecular formula
C26H28BrN3O5
Molecular weight
542.430000
Exact mass
541.121233
XLogP
3.0378
TPSA
114.1200
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 77.00000000 nM
2 activity record(s) imported
InChIKey
GJHQSQQUFJDDTR-CCQPRUGESA-N
SMILES
COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@@H](N)[C@H](C)O)COc2cc(C)ccc21
Aliases
BDBM237626 (preferred) (2S,3S)-2-amino-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-8-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-hydroxybutanamide (source_name) BDBM237626 (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:BDBM237626 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237626 Open - 10.7270/Q2X92968
PubChem CID90060699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@@H](N)[C@H](C)O)COc2cc(C)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011508/BDB011508.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011508/BDB011508.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011508/BDB011508.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011508/BDB011508.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011508/BDB011508.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237626 IC50 77 nM High DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237626 IC50 >54800 nM Low DOI: 10.7270/Q2X92968 1