< Back to small molecule database

BDBM581738

E3L028773
Internal ID: BDB028773
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028773/BDB028773.sdf
Basic Properties
Compound ID
E3L028773
Internal ID
BDB028773
Molecular formula
C12H10N2O4S
Molecular weight
278.289000
Exact mass
278.036128
XLogP
1.4890
TPSA
75.7100
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
PQQJVFXOZOZPFJ-UHFFFAOYSA-N
SMILES
O=C1NC(=O)C(N2CC(c3ccccc3)OC2=O)S1
Aliases
BDBM581738 (preferred) 5-(2-Oxo-5-phenyl-1,3-oxazolidin-3-yl)-1,3-thiazolidine-2,4-dione (source_name) BDBM581738 (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:BDBM581738 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581738 Open - 10.7270/Q24B3549
PubChem CID142623377 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)C(N2CC(c3ccccc3)OC2=O)S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028773/BDB028773.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028773/BDB028773.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028773/BDB028773.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028773/BDB028773.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028773/BDB028773.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581738 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1