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BDBM237598

E3L011480
Internal ID: BDB011480
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011480/BDB011480.sdf
Basic Properties
Compound ID
E3L011480
Internal ID
BDB011480
Molecular formula
C27H30N4O5
Molecular weight
490.560000
Exact mass
490.221620
XLogP
2.0407
TPSA
106.8400
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 48620.00000000 nM
1 activity record(s) imported
InChIKey
TUMVVNBILQFZBQ-MHECFPHRSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2cc[n+]([O-])c3ccccc23)c2ccccc2OC12CCOCC2
Aliases
BDBM237598 (preferred) (2S)-2-(methylamino)-N-[(3S)-5-[(1-oxidoquinolin-1-ium-4-yl)methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide (source_name) BDBM237598 (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:BDBM237598 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237598 Open - 10.7270/Q2X92968
PubChem CID90060595 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(Cc2cc[n+]([O-])c3ccccc23)c2ccccc2OC12CCOCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011480/BDB011480.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011480/BDB011480.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011480/BDB011480.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011480/BDB011480.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011480/BDB011480.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237598 IC50 48620 nM Low DOI: 10.7270/Q2X92968 1