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BDBM50631802

E3L064400
Internal ID: BDB064400
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064400/BDB064400.sdf
Basic Properties
Compound ID
E3L064400
Internal ID
BDB064400
Molecular formula
C13H13FN2O5S
Molecular weight
328.321000
Exact mass
328.052921
XLogP
-0.1913
TPSA
109.4100
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 3600.00000000 nM
1 activity record(s) imported
InChIKey
LWEWTHYJTCCIIF-UHFFFAOYSA-N
SMILES
O=C1CCC(NC(=O)Cc2cccc(S(=O)(=O)F)c2)C(=O)N1
Aliases
BDBM50631802 (preferred) 3-[2-[(2,6-Dioxopiperidin-3-yl)amino]-2-oxoethyl]benzenesulfonyl fluoride (source_name) BDBM50631802 (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:BDBM50631802 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631802 Open - 10.1039/d3md00652b PMID: 38389883
PubChem CID172440969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(NC(=O)Cc2cccc(S(=O)(=O)F)c2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064400/BDB064400.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064400/BDB064400.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064400/BDB064400.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064400/BDB064400.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064400/BDB064400.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50631802 IC50 3600 nM Low DOI: 10.1039/d3md00652b
PMID: 38389883 		1