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BDBM581786

E3L028816
Internal ID: BDB028816
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028816/BDB028816.sdf
Basic Properties
Compound ID
E3L028816
Internal ID
BDB028816
Molecular formula
C10H10N2O3S
Molecular weight
238.268000
Exact mass
238.041213
XLogP
0.2173
TPSA
73.1100
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
VDNRFNPJMSGVCA-UHFFFAOYSA-N
SMILES
O=C1CCC(Sc2cccc[n+]2[O-])C(=O)N1
Aliases
BDBM581786 (preferred) 3-(1-Oxidopyridin-1-ium-2-yl)sulfanylpiperidine-2,6-dione (source_name) BDBM581786 (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:BDBM581786 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581786 Open - 10.7270/Q24B3549
PubChem CID142623417 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(Sc2cccc[n+]2[O-])C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028816/BDB028816.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028816/BDB028816.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028816/BDB028816.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028816/BDB028816.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028816/BDB028816.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581786 IC50 5500 nM Low DOI: 10.7270/Q24B3549 1