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LIG000582

E3L066012
Internal ID: LIG000582
E3-ligand related No standardized activity value Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/LIG000582/LIG000582.sdf
Basic Properties
Compound ID
E3L066012
Internal ID
LIG000582
Molecular formula
C25H39N3O4
Molecular weight
445.604000
Exact mass
445.294057
XLogP
2.6739
TPSA
98.7400
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 2
Activity summary
No standardized activity value was imported for this source record.
InChIKey
HWRVUOLZBZRHRB-PSMQTCRGSA-N
SMILES
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)C(C)(C)C
Aliases
e3_ligand:22 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P40337 VHL
von Hippel-Lindau disease tumor suppressor		 direct_binder e3_ligand Yes Yes medium e3_ligand:22 high
VHL
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 22 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)C(C)(C)C keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000582/LIG000582.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000582/LIG000582.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000582/LIG000582.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000582/LIG000582.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000582/LIG000582.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.