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EM12-SO2Pyr(3-CF3)

E3L066683
Internal ID: LIG001253
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001253/LIG001253.sdf
Basic Properties
Compound ID
E3L066683
Internal ID
LIG001253
Molecular formula
C17H13F3N4O5S
Molecular weight
442.375000
Exact mass
442.055875
XLogP
0.8999
TPSA
118.4400
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
QLZSVRMOCPFVIB-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3ccc(S(=O)(=O)n4ccc(C(F)(F)F)n4)cc3C2=O)C(=O)N1
Aliases
EM12-SO2Pyr(3-CF3) (preferred) BDBM50630778 (source_id) MolGlueDB:1249 (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:BDBM50630778 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB1249 Open -
BindingDB BDBM50630778 Open - 10.1021/acsmedchemlett.3c00371 PMID: 37974938
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50630778 BDBM50630778 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3ccc(S(=O)(=O)n4ccc(C(F)(F)F)n4)cc3C2=O)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001253/LIG001253.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001253/LIG001253.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001253/LIG001253.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001253/LIG001253.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001253/LIG001253.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630778 IC50 50 nM High DOI: 10.1021/acsmedchemlett.3c00371
PMID: 37974938 		1