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BDBM581776

E3L028808
Internal ID: BDB028808
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028808/BDB028808.sdf
Basic Properties
Compound ID
E3L028808
Internal ID
BDB028808
Molecular formula
C11H9F3N2O2S
Molecular weight
290.266000
Exact mass
290.033683
XLogP
1.9977
TPSA
59.0600
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
LCFBMTOSCGOJFN-UHFFFAOYSA-N
SMILES
O=C1CCC(Sc2ccc(C(F)(F)F)cn2)C(=O)N1
Aliases
BDBM581776 (preferred) 3-[5-(Trifluoromethyl)pyridin-2-yl]sulfanylpiperidine-2,6-dione (source_name) BDBM581776 (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:BDBM581776 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581776 Open - 10.7270/Q24B3549
PubChem CID142623493 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)cn2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028808/BDB028808.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028808/BDB028808.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028808/BDB028808.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028808/BDB028808.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028808/BDB028808.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581776 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1