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3-((2,6-Dioxopiperidin-3-yl)thio)-2-methylbenzoic acid

E3L028840
Internal ID: BDB028840
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028840/BDB028840.sdf
Basic Properties
Compound ID
E3L028840
Internal ID
BDB028840
Molecular formula
C13H13NO4S
Molecular weight
279.317000
Exact mass
279.056529
XLogP
1.5905
TPSA
83.4700
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
XULUFIFNQRJCOE-UHFFFAOYSA-N
SMILES
Cc1c(SC2CCC(=O)NC2=O)cccc1C(=O)O
Aliases
BDBM581817 (preferred) 3-((2,6-Dioxopiperidin-3-yl)thio)-2-methylbenzoic acid (source_name) BDBM581817 (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:BDBM581817 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581817 Open - 10.7270/Q24B3549
PubChem CID142623325 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(SC2CCC(=O)NC2=O)cccc1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028840/BDB028840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028840/BDB028840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028840/BDB028840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028840/BDB028840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028840/BDB028840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581817 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1