< Back to small molecule database

BDBM581794

E3L028824
Internal ID: BDB028824
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028824/BDB028824.sdf
Basic Properties
Compound ID
E3L028824
Internal ID
BDB028824
Molecular formula
C13H10N2O3S
Molecular weight
274.301000
Exact mass
274.041213
XLogP
1.5626
TPSA
68.1700
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
ZDKZBIFYVYBBLL-UHFFFAOYSA-N
SMILES
Cn1c(=O)c(C2SC(=O)NC2=O)cc2ccccc21
Aliases
BDBM581794 (preferred) 5-(1-Methyl-2-oxoquinolin-3-yl)-1,3-thiazolidine-2,4-dione (source_name) BDBM581794 (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:BDBM581794 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581794 Open - 10.7270/Q24B3549
PubChem CID142623340 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c(C2SC(=O)NC2=O)cc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028824/BDB028824.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028824/BDB028824.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028824/BDB028824.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028824/BDB028824.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028824/BDB028824.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581794 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1