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BDBM581797

E3L028825
Internal ID: BDB028825
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028825/BDB028825.sdf
Basic Properties
Compound ID
E3L028825
Internal ID
BDB028825
Molecular formula
C12H11F3N2O2S
Molecular weight
304.293000
Exact mass
304.049333
XLogP
2.1849
TPSA
72.1900
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
SPAMKKYHVKAYRC-UHFFFAOYSA-N
SMILES
Nc1cc(C(F)(F)F)ccc1SC1CCC(=O)NC1=O
Aliases
BDBM581797 (preferred) 3-[2-Amino-4-(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione (source_name) BDBM581797 (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:BDBM581797 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581797 Open - 10.7270/Q24B3549
PubChem CID142623292 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(C(F)(F)F)ccc1SC1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028825/BDB028825.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028825/BDB028825.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028825/BDB028825.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028825/BDB028825.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028825/BDB028825.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581797 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1