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BDBM581739

E3L028774
Internal ID: BDB028774
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028774/BDB028774.sdf
Basic Properties
Compound ID
E3L028774
Internal ID
BDB028774
Molecular formula
C11H9N3O3S
Molecular weight
263.278000
Exact mass
263.036462
XLogP
0.8216
TPSA
73.1000
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
JYOAHXJDDUVRKM-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(C2SC(=O)NC2=O)c2ccccc21
Aliases
BDBM581739 (preferred) 5-(3-Methyl-2-oxobenzimidazol-1-yl)-1,3-thiazolidine-2,4-dione (source_name) BDBM581739 (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:BDBM581739 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581739 Open - 10.7270/Q24B3549
PubChem CID142623445 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(C2SC(=O)NC2=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028774/BDB028774.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028774/BDB028774.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028774/BDB028774.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028774/BDB028774.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028774/BDB028774.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581739 IC50 >100000 nM Low DOI: 10.7270/Q24B3549 1