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LIG000615

E3L066045
Internal ID: LIG000615
E3-ligand related Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000615/LIG000615.sdf
Basic Properties
Compound ID
E3L066045
Internal ID
LIG000615
Molecular formula
C18H19N3O4
Molecular weight
341.367000
Exact mass
341.137556
XLogP
0.1182
TPSA
86.7900
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
25 / 4
Activity summary
Ki unknown 7300.00000000 nM
1 activity record(s) imported
InChIKey
IGNGENZEPWGVQG-UHFFFAOYSA-N
SMILES
CN1CCc2cc3c(cc2CC1)C(=O)N(C1CCC(=O)NC1=O)C3=O
Aliases
BDBM50628763 (source_id) e3_ligand:88 (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:BDBM50628763 medium
; target=Protein cereblon
Q96SW2 CRBN;AD-006
Protein cereblon		 direct_binder e3_ligand Yes Yes medium e3_ligand:88 high
CRBN
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 88 Open -
BindingDB BDBM50628763 Open - 10.1021/acs.jmedchem.3c01264 PMID: 37683104
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50628763 BDBM50628763 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 CN1CCc2cc3c(cc2CC1)C(=O)N(C1CCC(=O)NC1=O)C3=O keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000615/LIG000615.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000615/LIG000615.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000615/LIG000615.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000615/LIG000615.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000615/LIG000615.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50628763 Ki 7300 nM Low DOI: 10.1021/acs.jmedchem.3c01264
PMID: 37683104 		1