< Back to small molecule database

20b

E3L066321
Internal ID: LIG000891
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000891/LIG000891.sdf
Basic Properties
Compound ID
E3L066321
Internal ID
LIG000891
Molecular formula
C12H12ClNO4S
Molecular weight
301.751000
Exact mass
301.017557
XLogP
1.1665
TPSA
80.3100
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
Ki unknown 7400.00000000 nM
1 activity record(s) imported
InChIKey
LQWHIMHUNQNNLT-UHFFFAOYSA-N
SMILES
O=C1CCC(CS(=O)(=O)c2ccc(Cl)cc2)C(=O)N1
Aliases
20b (preferred) BDBM50625142 (source_id) MolGlueDB:930 (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:BDBM50625142 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB930 Open -
BindingDB BDBM50625142 Open - 10.1016/j.ejmech.2022.114990 PMID: 36476642
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50625142 BDBM50625142 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(CS(=O)(=O)c2ccc(Cl)cc2)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000891/LIG000891.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000891/LIG000891.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000891/LIG000891.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000891/LIG000891.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000891/LIG000891.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50625142 Ki 7400 nM Low DOI: 10.1016/j.ejmech.2022.114990
PMID: 36476642 		1