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BDBM50441335

E3L056308
Internal ID: BDB056308
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB056308/BDB056308.sdf
Basic Properties
Compound ID
E3L056308
Internal ID
BDB056308
Molecular formula
C32H32N6O4
Molecular weight
564.646000
Exact mass
564.248504
XLogP
3.4647
TPSA
121.5100
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 183.00000000 nM
2 activity record(s) imported
InChIKey
YDIPFRDEORVQAS-KCWXNJEJSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2
Aliases
BDBM50441335 (preferred) (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide (source_name) BDBM50441335 (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:BDBM50441335 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50441335 Open - 10.1021/jm400731m PMID: 24083782
PubChem CID72713170 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]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056308/BDB056308.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056308/BDB056308.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056308/BDB056308.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056308/BDB056308.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056308/BDB056308.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441335 IC50 >54800 nM Low DOI: 10.1021/jm400731m
PMID: 24083782 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441335 IC50 183 nM Moderate DOI: 10.1021/jm400731m
PMID: 24083782 		1