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BDBM669520

E3L033636
Internal ID: BDB033636
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB033636/BDB033636.sdf
Basic Properties
Compound ID
E3L033636
Internal ID
BDB033636
Molecular formula
C20H14F3N3O7S
Molecular weight
497.407000
Exact mass
497.050455
XLogP
1.7872
TPSA
138.9500
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 54.00000000 nM
1 activity record(s) imported
InChIKey
ITYXEJVELHAHBC-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3ccc(NS(=O)(=O)c4cccc(OC(F)(F)F)c4)cc3C2=O)C(=O)N1
Aliases
BDBM669520 (preferred) N-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-5-yl)-3-(trifluoromethoxy)benzenesulfonamide (source_name) BDBM669520 (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:BDBM669520 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM669520 Open - 10.7270/Q22V2MFW
PubChem CID164938650 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3ccc(NS(=O)(=O)c4cccc(OC(F)(F)F)c4)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033636/BDB033636.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033636/BDB033636.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033636/BDB033636.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033636/BDB033636.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033636/BDB033636.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM669520 IC50 54 nM High DOI: 10.7270/Q22V2MFW 1