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BDBM50631806

E3L064404
Internal ID: BDB064404
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064404/BDB064404.sdf
Basic Properties
Compound ID
E3L064404
Internal ID
BDB064404
Molecular formula
C13H13FN2O4S
Molecular weight
312.322000
Exact mass
312.058006
XLogP
0.4656
TPSA
83.5500
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 71.00000000 nM
1 activity record(s) imported
InChIKey
CXFJUNPGGLCGBA-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3ccc(S(=O)(=O)F)cc3C2)C(=O)N1
Aliases
BDBM50631806 (preferred) 2-(2,6-Dioxopiperidin-3-yl)-1,3-dihydroisoindole-5-sulfonyl fluoride (source_name) BDBM50631806 (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:BDBM50631806 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631806 Open - 10.1039/d3md00652b PMID: 38389883
PubChem CID172462308 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)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064404/BDB064404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064404/BDB064404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064404/BDB064404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064404/BDB064404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064404/BDB064404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50631806 IC50 71 nM High DOI: 10.1039/d3md00652b
PMID: 38389883 		1