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LIG001800

E3L067230
Internal ID: LIG001800
E3-ligand related No standardized activity value Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001800/LIG001800.sdf
Basic Properties
Compound ID
E3L067230
Internal ID
LIG001800
Molecular formula
C9H13N3O5
Molecular weight
243.219000
Exact mass
243.085521
XLogP
-2.2902
TPSA
138.5900
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
17 / 1
Activity summary
No standardized activity value was imported for this source record.
InChIKey
XGYAYCLFCYTQIV-WHFBIAKZSA-N
SMILES
N[C@@H](CCC(=O)O)C(=O)N[C@H]1CC(=O)NC1=O
Aliases
e3_ligand:115 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 direct_binder e3_ligand Yes Yes medium e3_ligand:115 high
CRBN
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 115 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N[C@@H](CCC(=O)O)C(=O)N[C@H]1CC(=O)NC1=O keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001800/LIG001800.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001800/LIG001800.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001800/LIG001800.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001800/LIG001800.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001800/LIG001800.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.