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BDBM669523

E3L033639
Internal ID: BDB033639
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB033639/BDB033639.sdf
Basic Properties
Compound ID
E3L033639
Internal ID
BDB033639
Molecular formula
C19H15N3O6S
Molecular weight
413.411000
Exact mass
413.068156
XLogP
0.8886
TPSA
129.7200
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 72.00000000 nM
1 activity record(s) imported
InChIKey
HLZCITRKGRESDX-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3C2=O)C(=O)N1
Aliases
BDBM669523 (preferred) N-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-5-yl)benzenesulfonamide (source_name) BDBM669523 (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:BDBM669523 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM669523 Open - 10.7270/Q22V2MFW
PubChem CID164938565 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)c4ccccc4)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033639/BDB033639.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033639/BDB033639.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033639/BDB033639.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033639/BDB033639.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033639/BDB033639.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM669523 IC50 72 nM High DOI: 10.7270/Q22V2MFW 1