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3-[4-(Diethylamino)phenyl]sulfanylpiperidine-2,6-dione

E3L028838
Internal ID: BDB028838
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028838/BDB028838.sdf
Basic Properties
Compound ID
E3L028838
Internal ID
BDB028838
Molecular formula
C15H20N2O2S
Molecular weight
292.404000
Exact mass
292.124549
XLogP
2.4301
TPSA
49.4100
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
ZAAWFCCMQKWGBG-UHFFFAOYSA-N
SMILES
CCN(CC)c1ccc(SC2CCC(=O)NC2=O)cc1
Aliases
BDBM581815 (preferred) 3-[4-(Diethylamino)phenyl]sulfanylpiperidine-2,6-dione (source_name) BDBM581815 (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:BDBM581815 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581815 Open - 10.7270/Q24B3549
PubChem CID142623460 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)c1ccc(SC2CCC(=O)NC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028838/BDB028838.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028838/BDB028838.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028838/BDB028838.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028838/BDB028838.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028838/BDB028838.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581815 IC50 5500 nM Low DOI: 10.7270/Q24B3549 1