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BDBM50631805

E3L064403
Internal ID: BDB064403
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064403/BDB064403.sdf
Basic Properties
Compound ID
E3L064403
Internal ID
BDB064403
Molecular formula
C13H13FN2O4S
Molecular weight
312.322000
Exact mass
312.058006
XLogP
0.5792
TPSA
83.5500
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 8500.00000000 nM
1 activity record(s) imported
InChIKey
FMHUAAAQVPKZPP-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3ccc(S(=O)(=O)F)cc3C2=O)CN1
Aliases
BDBM50631805 (preferred) 3-oxo-2-(6-oxopiperidin-3-yl)-1H-isoindole-5-sulfonyl fluoride (source_name) BDBM50631805 (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:BDBM50631805 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631805 Open - 10.1039/d3md00652b PMID: 38389883
PubChem CID172465973 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3ccc(S(=O)(=O)F)cc3C2=O)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064403/BDB064403.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064403/BDB064403.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064403/BDB064403.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064403/BDB064403.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064403/BDB064403.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50631805 IC50 8500 nM Low DOI: 10.1039/d3md00652b
PMID: 38389883 		1