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BDBM237583

E3L011465
Internal ID: BDB011465
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011465/BDB011465.sdf
Basic Properties
Compound ID
E3L011465
Internal ID
BDB011465
Molecular formula
C31H36N4O8S
Molecular weight
624.716000
Exact mass
624.225385
XLogP
2.1053
TPSA
152.3700
HBA / HBD
9 / 3
Rotatable bonds
8
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 30280.00000000 nM
1 activity record(s) imported
InChIKey
QCTZLGRXHFZSME-UZTOHYMASA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(C(=O)NS(C)(=O)=O)ccc23)c2ccccc2OC12CCOCC2
Aliases
BDBM237583 (preferred) 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]-N-methylsulfonylnaphthalene-2-carboxamide (source_name) BDBM237583 (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:BDBM237583 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237583 Open - 10.7270/Q2X92968
PubChem CID73056587 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(OC)ccc3cc(C(=O)NS(C)(=O)=O)ccc23)c2ccccc2OC12CCOCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011465/BDB011465.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011465/BDB011465.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011465/BDB011465.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011465/BDB011465.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011465/BDB011465.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237583 IC50 30280 nM Low DOI: 10.7270/Q2X92968 1