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Nimbolide

E3L066201
Internal ID: LIG000771
E3-ligand related No standardized activity value Local docking-ready structure
Dock with Q9Y508
Structure
/e3_file/ligand_db/generated/LIG000771/LIG000771.sdf
Basic Properties
Compound ID
E3L066201
Internal ID
LIG000771
Molecular formula
C27H30O7
Molecular weight
466.530000
Exact mass
466.199153
XLogP
3.7431
TPSA
92.0400
HBA / HBD
7 / 0
Rotatable bonds
3
Heavy atoms / rings
34 / 6
Activity summary
No standardized activity value was imported for this source record.
InChIKey
JZIQWNPPBKFOPT-LSYMHUITSA-N
SMILES
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23
Aliases
Nimbolide (preferred) e3_ligand:65 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9Y508 RNF114;ZNF228;ZNF313
E3 ubiquitin-protein ligase RNF114		 direct_binder e3_ligand Yes Yes medium e3_ligand:65 high
RNF114
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 65 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000771/LIG000771.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000771/LIG000771.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000771/LIG000771.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000771/LIG000771.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000771/LIG000771.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.