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

E3L028797
Internal ID: BDB028797
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028797/BDB028797.sdf
Basic Properties
Compound ID
E3L028797
Internal ID
BDB028797
Molecular formula
C13H16N2O2S
Molecular weight
264.350000
Exact mass
264.093249
XLogP
1.6499
TPSA
49.4100
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
XEQDKQNMBFSTTG-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(SC2CCC(=O)NC2=O)cc1
Aliases
BDBM581764 (preferred) 3-[4-(Dimethylamino)phenyl]sulfanylpiperidine-2,6-dione (source_name) BDBM581764 (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:BDBM581764 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581764 Open - 10.7270/Q24B3549
PubChem CID142623334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(SC2CCC(=O)NC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028797/BDB028797.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028797/BDB028797.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028797/BDB028797.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028797/BDB028797.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028797/BDB028797.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581764 IC50 5500 nM Low DOI: 10.7270/Q24B3549 1