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3-(2,4,5-Trichlorophenyl)sulfanylpiperidine-2,6-dione

E3L028811
Internal ID: BDB028811
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028811/BDB028811.sdf
Basic Properties
Compound ID
E3L028811
Internal ID
BDB028811
Molecular formula
C11H8Cl3NO2S
Molecular weight
324.616000
Exact mass
322.934133
XLogP
3.5441
TPSA
46.1700
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
PYOSQHCRXMIYNU-UHFFFAOYSA-N
SMILES
O=C1CCC(Sc2cc(Cl)c(Cl)cc2Cl)C(=O)N1
Aliases
BDBM581779 (preferred) 3-(2,4,5-Trichlorophenyl)sulfanylpiperidine-2,6-dione (source_name) BDBM581779 (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:BDBM581779 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581779 Open - 10.7270/Q24B3549
PubChem CID142623515 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(Sc2cc(Cl)c(Cl)cc2Cl)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028811/BDB028811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028811/BDB028811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028811/BDB028811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028811/BDB028811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028811/BDB028811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581779 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1