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3B

E3L066875
Internal ID: LIG001445
MGDE3-ligand related No standardized activity value Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001445/LIG001445.sdf
Basic Properties
Compound ID
E3L066875
Internal ID
LIG001445
Molecular formula
C11H12N2O2
Molecular weight
204.229000
Exact mass
204.089878
XLogP
1.4413
TPSA
49.4100
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
15 / 2
Activity summary
No standardized activity value was imported for this source record.
InChIKey
SVNZIAGWQZKSII-UHFFFAOYSA-N
SMILES
Cc1ccccc1N1CCC(=O)NC1=O
Aliases
3B (preferred) e3_ligand:157 (source_id) MolGlueDB:382 (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:157 high
; deduplicated e3_ligand:157 into MolGlueDB:382; exact_duplicate; Tanimoto 1.0
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB382 Open -
e3_ligand 157 Open - 10.1021/acs.jmedchem.2c01941
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
e3_ligand:157 - exact_full_inchikey no_new_e3_ligand_compound_link_evidence_to_base 1.000000
chiral 1.000000 		deduplicated into MolGlueDB:382; exact_duplicate; Tanimoto 1.0
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1N1CCC(=O)NC1=O keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001445/LIG001445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001445/LIG001445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001445/LIG001445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001445/LIG001445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001445/LIG001445.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.