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BDBM581761

E3L028794
Internal ID: BDB028794
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028794/BDB028794.sdf
Basic Properties
Compound ID
E3L028794
Internal ID
BDB028794
Molecular formula
C13H13N3O3S
Molecular weight
291.332000
Exact mass
291.067762
XLogP
0.6443
TPSA
69.7200
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
CKALOWPKDSZJED-UHFFFAOYSA-N
SMILES
O=C1NC(=O)C(N2CCN(c3ccccc3)CC2=O)S1
Aliases
BDBM581761 (preferred) 5-(2-Oxo-4-phenylpiperazin-1-yl)-1,3-thiazolidine-2,4-dione (source_name) BDBM581761 (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:BDBM581761 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581761 Open - 10.7270/Q24B3549
PubChem CID142623404 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)C(N2CCN(c3ccccc3)CC2=O)S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028794/BDB028794.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028794/BDB028794.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028794/BDB028794.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028794/BDB028794.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028794/BDB028794.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581761 IC50 >100000 nM Low DOI: 10.7270/Q24B3549 1