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LIG001817

E3L067247
Internal ID: LIG001817
E3-ligand related No standardized activity value Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/LIG001817/LIG001817.sdf
Basic Properties
Compound ID
E3L067247
Internal ID
LIG001817
Molecular formula
C31H44FN5O3
Molecular weight
553.723000
Exact mass
553.342818
XLogP
2.5109
TPSA
70.0500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
No standardized activity value was imported for this source record.
InChIKey
XLPLPVLYDHZSGR-PIXQIBFHSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
Aliases
e3_ligand:72 (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:72 high
XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 72 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001817/LIG001817.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001817/LIG001817.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001817/LIG001817.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001817/LIG001817.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001817/LIG001817.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.