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LIG001127

E3L066557
Internal ID: LIG001127
E3-ligand related No standardized activity value Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/LIG001127/LIG001127.sdf
Basic Properties
Compound ID
E3L066557
Internal ID
LIG001127
Molecular formula
C22H30N4O4
Molecular weight
414.506000
Exact mass
414.226705
XLogP
1.2481
TPSA
122.5300
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 2
Activity summary
No standardized activity value was imported for this source record.
InChIKey
OXUULQVWMAOYDZ-NUDXDXSLSA-N
SMILES
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(C#N)cc1)C(C)(C)C
Aliases
e3_ligand:18 (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:18 high
VHL
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 18 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#N)cc1)C(C)(C)C keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001127/LIG001127.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001127/LIG001127.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001127/LIG001127.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001127/LIG001127.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001127/LIG001127.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.