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2-(2,6-Dioxopiperidin-3-yl)sulfanylbenzonitrile

E3L028823
Internal ID: BDB028823
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028823/BDB028823.sdf
Basic Properties
Compound ID
E3L028823
Internal ID
BDB028823
Molecular formula
C12H10N2O2S
Molecular weight
246.291000
Exact mass
246.046299
XLogP
1.4556
TPSA
69.9600
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
VCULAMKBUOWIJZ-UHFFFAOYSA-N
SMILES
N#Cc1ccccc1SC1CCC(=O)NC1=O
Aliases
BDBM581793 (preferred) 2-(2,6-Dioxopiperidin-3-yl)sulfanylbenzonitrile (source_name) BDBM581793 (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:BDBM581793 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581793 Open - 10.7270/Q24B3549
PubChem CID142623514 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccccc1SC1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028823/BDB028823.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028823/BDB028823.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028823/BDB028823.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028823/BDB028823.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028823/BDB028823.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581793 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1