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5-(3-Oxopiperazin-1-yl)-1,3-thiazolidine-2,4-dione

E3L028790
Internal ID: BDB028790
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028790/BDB028790.sdf
Basic Properties
Compound ID
E3L028790
Internal ID
BDB028790
Molecular formula
C7H9N3O3S
Molecular weight
215.234000
Exact mass
215.036462
XLogP
-1.2727
TPSA
78.5100
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
14 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
OVZDECBWIIRDNV-UHFFFAOYSA-N
SMILES
O=C1CN(C2SC(=O)NC2=O)CCN1
Aliases
BDBM581756 (preferred) 5-(3-Oxopiperazin-1-yl)-1,3-thiazolidine-2,4-dione (source_name) BDBM581756 (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:BDBM581756 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581756 Open - 10.7270/Q24B3549
PubChem CID142623450 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CN(C2SC(=O)NC2=O)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028790/BDB028790.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028790/BDB028790.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028790/BDB028790.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028790/BDB028790.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028790/BDB028790.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581756 IC50 >100000 nM Low DOI: 10.7270/Q24B3549 1