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33

E3L066104
Internal ID: LIG000674
MGDE3-ligand related Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000674/LIG000674.sdf
Basic Properties
Compound ID
E3L066104
Internal ID
LIG000674
Molecular formula
C10H10N2O2
Molecular weight
190.202000
Exact mass
190.074228
XLogP
1.1329
TPSA
49.4100
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
IYBINJWRHRKLTJ-UHFFFAOYSA-N
SMILES
O=C1CCN(c2ccccc2)C(=O)N1
Aliases
33 (preferred) 2 (synonym) 2 (source_name) SB57027 (source_name) BDBM581732 (source_id) e3_ligand:77 (source_id) MolGlueDB:762 (source_id) MolGlueDB:762 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM581732 medium
; target=Protein cereblon
Q96SW2 CRBN;AD-006
Protein cereblon		 direct_binder e3_ligand Yes Yes medium e3_ligand:77 high
; deduplicated e3_ligand:77 into MolGlueDB:762; exact_duplicate; Tanimoto 1.0
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB762 Open -
e3_ligand 77 Open -
BindingDB BDBM581732 Open - 10.7270/Q24B3549
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM581732 BDBM581732 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
e3_ligand:77 SB57027 exact_full_inchikey no_new_e3_ligand_compound_link_evidence_to_base 1.000000
chiral 1.000000 		deduplicated into MolGlueDB:762; exact_duplicate; Tanimoto 1.0
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCN(c2ccccc2)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000674/LIG000674.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000674/LIG000674.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000674/LIG000674.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000674/LIG000674.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000674/LIG000674.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581732 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1