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BDBM237575

E3L011458
Internal ID: BDB011458
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011458/BDB011458.sdf
Basic Properties
Compound ID
E3L011458
Internal ID
BDB011458
Molecular formula
C30H32F3N3O5
Molecular weight
571.596000
Exact mass
571.229406
XLogP
4.3484
TPSA
89.1300
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 241.00000000 nM
2 activity record(s) imported
InChIKey
HIOJLABPFOUZCO-AFMDSPMNSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OCC(F)(F)F)ccc3ccccc23)c2ccccc2OC12CCOCC2
Aliases
BDBM237575 (preferred) (2S)-2-(methylamino)-N-[(3S)-4-oxo-5-[[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]spiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide (source_name) BDBM237575 (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:BDBM237575 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237575 Open - 10.7270/Q2X92968
PubChem CID90060717 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(Cc2c(OCC(F)(F)F)ccc3ccccc23)c2ccccc2OC12CCOCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011458/BDB011458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011458/BDB011458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011458/BDB011458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011458/BDB011458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011458/BDB011458.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237575 IC50 241 nM Moderate DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237575 IC50 54800 nM Low DOI: 10.7270/Q2X92968 1