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4-(2,6-Dioxopiperidin-3-yl)sulfanylbenzonitrile

E3L028780
Internal ID: BDB028780
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028780/BDB028780.sdf
Basic Properties
Compound ID
E3L028780
Internal ID
BDB028780
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
VJBZVTXEOKBTCO-UHFFFAOYSA-N
SMILES
N#Cc1ccc(SC2CCC(=O)NC2=O)cc1
Aliases
BDBM581745 (preferred) 4-(2,6-Dioxopiperidin-3-yl)sulfanylbenzonitrile (source_name) BDBM581745 (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:BDBM581745 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581745 Open - 10.7270/Q24B3549
PubChem CID142623433 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(SC2CCC(=O)NC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028780/BDB028780.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028780/BDB028780.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028780/BDB028780.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028780/BDB028780.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028780/BDB028780.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581745 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1