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3-(2-Methoxyphenyl)sulfanylpiperidine-2,6-dione

E3L028788
Internal ID: BDB028788
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028788/BDB028788.sdf
Basic Properties
Compound ID
E3L028788
Internal ID
BDB028788
Molecular formula
C12H13NO3S
Molecular weight
251.307000
Exact mass
251.061614
XLogP
1.5925
TPSA
55.4000
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
QFDHIXOCZJQWGS-UHFFFAOYSA-N
SMILES
COc1ccccc1SC1CCC(=O)NC1=O
Aliases
BDBM581754 (preferred) 3-(2-Methoxyphenyl)sulfanylpiperidine-2,6-dione (source_name) BDBM581754 (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:BDBM581754 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581754 Open - 10.7270/Q24B3549
PubChem CID142623429 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1SC1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028788/BDB028788.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028788/BDB028788.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028788/BDB028788.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028788/BDB028788.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028788/BDB028788.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581754 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1