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BDBM237596

E3L011478
Internal ID: BDB011478
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011478/BDB011478.sdf
Basic Properties
Compound ID
E3L011478
Internal ID
BDB011478
Molecular formula
C30H33BrFN3O5
Molecular weight
614.512000
Exact mass
613.158761
XLogP
4.7076
TPSA
89.1300
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WONACKBJIGSDAN-IQHZPMLTSA-N
SMILES
CCC(NC)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccc(F)cc2OC12CCOCC2
Aliases
BDBM237596 (preferred) N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-8-fluoro-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)butanamide (source_name) BDBM237596 (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:BDBM237596 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237596 Open - 10.7270/Q2X92968
PubChem CID129012534 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(NC)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccc(F)cc2OC12CCOCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011478/BDB011478.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011478/BDB011478.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011478/BDB011478.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011478/BDB011478.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011478/BDB011478.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237596 IC50 >50000 nM Low DOI: 10.7270/Q2X92968 1