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BDBM581770

E3L028803
Internal ID: BDB028803
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028803/BDB028803.sdf
Basic Properties
Compound ID
E3L028803
Internal ID
BDB028803
Molecular formula
C13H9F6NO2S
Molecular weight
357.275000
Exact mass
357.025819
XLogP
3.6215
TPSA
46.1700
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
UOTZIHJEPLOJNI-UHFFFAOYSA-N
SMILES
O=C1CCC(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1
Aliases
BDBM581770 (preferred) 3-[3,5-Bis(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione (source_name) BDBM581770 (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:BDBM581770 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581770 Open - 10.7270/Q24B3549
PubChem CID142623363 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028803/BDB028803.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028803/BDB028803.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028803/BDB028803.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028803/BDB028803.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028803/BDB028803.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581770 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1