< Back to small molecule database

BDBM581729

E3L028768
Internal ID: BDB028768
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028768/BDB028768.sdf
Basic Properties
Compound ID
E3L028768
Internal ID
BDB028768
Molecular formula
C12H10F3NO2S
Molecular weight
289.278000
Exact mass
289.038434
XLogP
2.6027
TPSA
46.1700
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
RTEBOWYBOSVNEE-UHFFFAOYSA-N
SMILES
O=C1CCC(Sc2ccc(C(F)(F)F)cc2)C(=O)N1
Aliases
BDBM581729 (preferred) 3-[4-(Trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione (source_name) BDBM581729 (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:BDBM581729 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581729 Open - 10.7270/Q24B3549
PubChem CID142623391 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(Sc2ccc(C(F)(F)F)cc2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028768/BDB028768.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028768/BDB028768.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028768/BDB028768.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028768/BDB028768.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028768/BDB028768.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581729 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1