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BDBM237569

E3L011452
Internal ID: BDB011452
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011452/BDB011452.sdf
Basic Properties
Compound ID
E3L011452
Internal ID
BDB011452
Molecular formula
C29H32BrN3O6
Molecular weight
598.494000
Exact mass
597.147448
XLogP
3.2786
TPSA
123.3500
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 54.00000000 nM
2 activity record(s) imported
InChIKey
BVCJBHZLEXKSFD-CQEOPILBSA-N
SMILES
COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@@H](N)[C@H](C)O)C2(CCOCC2)Oc2ccccc21
Aliases
BDBM237569 (preferred) (2S,3S)-2-amino-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-3-hydroxybutanamide (source_name) BDBM237569 (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:BDBM237569 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237569 Open - 10.7270/Q2X92968
PubChem CID118582222 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)C2(CCOCC2)Oc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011452/BDB011452.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011452/BDB011452.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011452/BDB011452.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011452/BDB011452.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011452/BDB011452.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237569 IC50 54800 nM Low DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237569 IC50 54 nM High DOI: 10.7270/Q2X92968 1