< Back to small molecule database

LIG001638

E3L067068
Internal ID: LIG001638
E3-ligand related No standardized activity value Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001638/LIG001638.sdf
Basic Properties
Compound ID
E3L067068
Internal ID
LIG001638
Molecular formula
C13H12N2O4
Molecular weight
260.249000
Exact mass
260.079707
XLogP
-0.1204
TPSA
86.7100
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
No standardized activity value was imported for this source record.
InChIKey
VIJDKBYTZNYJHN-UHFFFAOYSA-N
SMILES
O=C1NC(O)CCC1N1C(=O)c2ccccc2C1=O
Aliases
e3_ligand:141 (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:141 high
CRBN
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 141 - -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(O)CCC1N1C(=O)c2ccccc2C1=O keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001638/LIG001638.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001638/LIG001638.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001638/LIG001638.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001638/LIG001638.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001638/LIG001638.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.