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BDBM237599

E3L011481
Internal ID: BDB011481
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011481/BDB011481.sdf
Basic Properties
Compound ID
E3L011481
Internal ID
BDB011481
Molecular formula
C28H30BrN3O5
Molecular weight
568.468000
Exact mass
567.136883
XLogP
3.9177
TPSA
103.1200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 > 54800.00000000 nM
1 activity record(s) imported
InChIKey
LPYCHTYQOLSQKX-GKVSMKOHSA-N
SMILES
COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@H](NC(=O)[C@H](C)N)C2(CCOCC2)Oc2ccccc21
Aliases
BDBM237599 (preferred) (2S)-2-amino-N-[(3R)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide (source_name) BDBM237599 (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:BDBM237599 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237599 Open - 10.7270/Q2X92968
PubChem CID90060665 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](C)N)C2(CCOCC2)Oc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011481/BDB011481.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011481/BDB011481.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011481/BDB011481.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011481/BDB011481.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011481/BDB011481.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237599 IC50 >54800 nM Low DOI: 10.7270/Q2X92968 1