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LIG000273

E3L065703
Internal ID: LIG000273
E3-ligand related Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000273/LIG000273.sdf
Basic Properties
Compound ID
E3L065703
Internal ID
LIG000273
Molecular formula
C15H13N3O4
Molecular weight
299.286000
Exact mass
299.090606
XLogP
-0.3090
TPSA
95.5800
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 2600.00000000 nM
1 activity record(s) imported
InChIKey
DFRCTMCXNOBCLU-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)CNC4)C(=O)N1
Aliases
BDBM50618118 (source_id) e3_ligand:75 (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:BDBM50618118 medium
; target=Protein cereblon
Q96SW2 CRBN;AD-006
Protein cereblon		 direct_binder e3_ligand Yes Yes medium e3_ligand:75 high
CRBN
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 75 - -
BindingDB BDBM50618118 Open - 10.1021/acs.jmedchem.3c01186 PMID: 37647546
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50618118 BDBM50618118 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)c3cc4c(cc3C2=O)CNC4)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000273/LIG000273.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000273/LIG000273.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000273/LIG000273.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000273/LIG000273.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000273/LIG000273.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50618118 IC50 2600 nM Low DOI: 10.1021/acs.jmedchem.3c01186
PMID: 37647546 		1