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LIG000948

E3L066378
Internal ID: LIG000948
E3-ligand related Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000948/LIG000948.sdf
Basic Properties
Compound ID
E3L066378
Internal ID
LIG000948
Molecular formula
C11H11N3O3
Molecular weight
233.227000
Exact mass
233.080041
XLogP
-0.3834
TPSA
88.1600
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
Ki unknown 66000.00000000 nM
2 activity record(s) imported
InChIKey
MMPCNYVDMALQGW-UHFFFAOYSA-N
SMILES
O=C1CCC(NC(=O)c2ccccn2)C(=O)N1
Aliases
BDBM50630609 (source_id) e3_ligand:144 (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:BDBM50630609 medium
; target=Protein cereblon
Q96SW2 CRBN;AD-006
Protein cereblon		 direct_binder e3_ligand Yes Yes medium e3_ligand:144 high
CRBN
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 144 Open -
BindingDB BDBM50630609 Open - 10.1021/acs.jmedchem.3c00851 PMID: 37902300
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50630609 BDBM50630609 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(NC(=O)c2ccccn2)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000948/LIG000948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000948/LIG000948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000948/LIG000948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000948/LIG000948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000948/LIG000948.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630609 IC50 133000 nM Low DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630609 Ki 66000 nM Low DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 		1