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LIG000498

E3L065928
Internal ID: LIG000498
E3-ligand related No standardized activity value Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/LIG000498/LIG000498.sdf
Basic Properties
Compound ID
E3L065928
Internal ID
LIG000498
Molecular formula
C33H44N4O4
Molecular weight
560.739000
Exact mass
560.336256
XLogP
3.9017
TPSA
99.7700
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
No standardized activity value was imported for this source record.
InChIKey
GUOVHJVNYPRNQS-SHUILBLCSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
Aliases
e3_ligand:49 (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		 direct_binder e3_ligand Yes Yes medium e3_ligand:49 high
XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 49 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](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000498/LIG000498.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000498/LIG000498.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000498/LIG000498.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000498/LIG000498.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000498/LIG000498.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
No standardized activity value is available in the imported source data for this compound. The E3 relation and literature/source evidence above are still retained for traceability.