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19

E3L066712
Internal ID: LIG001282
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001282/LIG001282.sdf
Basic Properties
Compound ID
E3L066712
Internal ID
LIG001282
Molecular formula
C12H13NO2S
Molecular weight
235.308000
Exact mass
235.066700
XLogP
1.7250
TPSA
46.1700
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
16 / 2
Activity summary
Ki unknown 20000.00000000 nM
2 activity record(s) imported
InChIKey
QWOOTRSQFSTMBW-UHFFFAOYSA-N
SMILES
O=C1CCC(SCc2ccccc2)C(=O)N1
Aliases
19 (preferred) BDBM581783 (source_id) MolGlueDB:786 (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:BDBM581783 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB786 Open -
BindingDB BDBM581783 Open - 10.1016/j.ejmech.2022.114990; 10.7270/Q24B3549 PMID: 36476642
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM581783 BDBM581783 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(SCc2ccccc2)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001282/LIG001282.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001282/LIG001282.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001282/LIG001282.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001282/LIG001282.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001282/LIG001282.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581783 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581783 Ki 20000 nM Low DOI: 10.1016/j.ejmech.2022.114990
PMID: 36476642 		1