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LIG000094

E3L065524
Internal ID: LIG000094
E3-ligand related Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000094/LIG000094.sdf
Basic Properties
Compound ID
E3L065524
Internal ID
LIG000094
Molecular formula
C17H12N2O4
Molecular weight
308.293000
Exact mass
308.079707
XLogP
1.2410
TPSA
83.5500
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
Ki unknown 700.00000000 nM
2 activity record(s) imported
InChIKey
BERVIROBWDIAQO-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cccc4cccc(c34)C2=O)C(=O)N1
Aliases
BDBM684557 (source_id) e3_ligand:60 (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:BDBM684557 medium
; target=Protein cereblon
Q96SW2 CRBN;AD-006
Protein cereblon		 direct_binder e3_ligand Yes Yes medium e3_ligand:60 high
CRBN
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 60 Open -
BindingDB BDBM684557 Open - 10.7270/Q20Z77MW
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM684557 BDBM684557 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
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cccc4cccc(c34)C2=O)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000094/LIG000094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000094/LIG000094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000094/LIG000094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000094/LIG000094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000094/LIG000094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM684557 IC50 2600 nM Low DOI: 10.7270/Q20Z77MW 1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM684557 Ki 700 nM Moderate DOI: 10.7270/Q20Z77MW 1