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3-[(2-Methylfuran-3-yl)sulfanyl]piperidine-2,6-dione

E3L028792
Internal ID: BDB028792
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028792/BDB028792.sdf
Basic Properties
Compound ID
E3L028792
Internal ID
BDB028792
Molecular formula
C10H11NO3S
Molecular weight
225.269000
Exact mass
225.045964
XLogP
1.4853
TPSA
59.3100
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
NNWREXCDMDWOMZ-UHFFFAOYSA-N
SMILES
Cc1occc1SC1CCC(=O)NC1=O
Aliases
BDBM581759 (preferred) 3-[(2-Methylfuran-3-yl)sulfanyl]piperidine-2,6-dione (source_name) BDBM581759 (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:BDBM581759 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581759 Open - 10.7270/Q24B3549
PubChem CID142623440 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1occc1SC1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028792/BDB028792.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028792/BDB028792.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028792/BDB028792.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028792/BDB028792.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028792/BDB028792.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581759 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1