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BDBM237573

E3L011456
Internal ID: BDB011456
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011456/BDB011456.sdf
Basic Properties
Compound ID
E3L011456
Internal ID
BDB011456
Molecular formula
C19H27N3O4
Molecular weight
361.442000
Exact mass
361.200156
XLogP
1.2016
TPSA
93.8900
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 3362.00000000 nM
2 activity record(s) imported
InChIKey
BWNMOYNIACGQFQ-XJKSGUPXSA-N
SMILES
CC(C)N1C(=O)[C@@H](NC(=O)[C@H](C)N)C2(CCOCC2)Oc2ccccc21
Aliases
BDBM237573 (preferred) (2S)-2-amino-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide (source_name) BDBM237573 (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:BDBM237573 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237573 Open - 10.7270/Q2X92968
PubChem CID118582224 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1C(=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/BDB011456/BDB011456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011456/BDB011456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011456/BDB011456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011456/BDB011456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011456/BDB011456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237573 IC50 3362 nM Low DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237573 IC50 54800 nM Low DOI: 10.7270/Q2X92968 1