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BDBM50631808

E3L064406
Internal ID: BDB064406
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064406/BDB064406.sdf
Basic Properties
Compound ID
E3L064406
Internal ID
BDB064406
Molecular formula
C12H13FN2O4S
Molecular weight
300.311000
Exact mass
300.058006
XLogP
0.2396
TPSA
92.3400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
HNGGNEIRFTXTHE-JTQLQIEISA-N
SMILES
O=C1CC[C@@H](C(=O)NCc2ccc(S(=O)(=O)F)cc2)N1
Aliases
BDBM50631808 (preferred) 4-[[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzenesulfonyl fluoride (source_name) BDBM50631808 (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:BDBM50631808 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631808 Open - 10.1039/d3md00652b PMID: 38389883
PubChem CID172459458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@@H](C(=O)NCc2ccc(S(=O)(=O)F)cc2)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064406/BDB064406.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064406/BDB064406.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064406/BDB064406.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064406/BDB064406.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064406/BDB064406.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50631808 IC50 >100000 nM Low DOI: 10.1039/d3md00652b
PMID: 38389883 		1