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BDBM237574

E3L011457
Internal ID: BDB011457
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011457/BDB011457.sdf
Basic Properties
Compound ID
E3L011457
Internal ID
BDB011457
Molecular formula
C20H29N3O4
Molecular weight
375.469000
Exact mass
375.215806
XLogP
1.4623
TPSA
79.9000
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 8615.00000000 nM
2 activity record(s) imported
InChIKey
WZDTUXLPMXNSTO-WMLDXEAASA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(C(C)C)c2ccccc2OC12CCOCC2
Aliases
BDBM237574 (preferred) (2S)-2-(methylamino)-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide (source_name) BDBM237574 (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:BDBM237574 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237574 Open - 10.7270/Q2X92968
PubChem CID90060715 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(C(C)C)c2ccccc2OC12CCOCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011457/BDB011457.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011457/BDB011457.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011457/BDB011457.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011457/BDB011457.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011457/BDB011457.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237574 IC50 54800 nM Low DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237574 IC50 8615 nM Low DOI: 10.7270/Q2X92968 1