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BDBM50631800

E3L064399
Internal ID: BDB064399
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064399/BDB064399.sdf
Basic Properties
Compound ID
E3L064399
Internal ID
BDB064399
Molecular formula
C14H13FN2O5S
Molecular weight
340.332000
Exact mass
340.052921
XLogP
0.4480
TPSA
91.8300
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 23000.00000000 nM
1 activity record(s) imported
InChIKey
AMHYHMMSUWYWOK-UHFFFAOYSA-N
SMILES
CN1C(=O)CCC(N2Cc3ccc(S(=O)(=O)F)cc3C2=O)C1=O
Aliases
BDBM50631800 (preferred) 2-(1-methyl-2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-sulfonyl fluoride (source_name) BDBM50631800 (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:BDBM50631800 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631800 Open - 10.1039/d3md00652b PMID: 38389883
PubChem CID172451463 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)CCC(N2Cc3ccc(S(=O)(=O)F)cc3C2=O)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064399/BDB064399.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064399/BDB064399.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064399/BDB064399.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064399/BDB064399.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064399/BDB064399.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50631800 IC50 23000 nM Low DOI: 10.1039/d3md00652b
PMID: 38389883 		1