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GDC-0152

E3L067217
Internal ID: LIG001787
E3-ligand related No standardized activity value Local docking-ready structure
Dock with Q13489
Structure
/e3_file/ligand_db/generated/LIG001787/LIG001787.sdf
Basic Properties
Compound ID
E3L067217
Internal ID
LIG001787
Molecular formula
C25H34N6O3S
Molecular weight
498.653000
Exact mass
498.241310
XLogP
2.8076
TPSA
116.3200
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
No standardized activity value was imported for this source record.
InChIKey
WZRFLSDVFPIXOV-LRQRDZAKSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
Aliases
GDC-0152 (preferred) e3_ligand:56 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13489 BIRC3;API2;MIHC;RNF49
Baculoviral IAP repeat-containing protein 3		 direct_binder e3_ligand Yes Yes medium e3_ligand:56 high
cIAP2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 56 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)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001787/LIG001787.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001787/LIG001787.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001787/LIG001787.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001787/LIG001787.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001787/LIG001787.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.