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EM12-SO2F

E3L066024
Internal ID: LIG000594
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000594/LIG000594.sdf
Basic Properties
Compound ID
E3L066024
Internal ID
LIG000594
Molecular formula
C13H11FN2O5S
Molecular weight
326.305000
Exact mass
326.037271
XLogP
0.1058
TPSA
100.6200
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 0.88000000 nM
3 activity record(s) imported
InChIKey
IAJNULNMWPZFDR-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3ccc(S(=O)(=O)F)cc3C2=O)C(=O)N1
Aliases
EM12-SO2F (preferred) BDBM50630767 (source_id) MolGlueDB:1245 (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:BDBM50630767 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB1245 Open -
BindingDB BDBM50630767 Open - 10.1021/acsmedchemlett.3c00371; 10.1039/d3md00652b; 10.7270/Q2VM4HVH PMID: 37974938; 38389883; 38711345
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50630767 BDBM50630767 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)F)cc3C2=O)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000594/LIG000594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000594/LIG000594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000594/LIG000594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000594/LIG000594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000594/LIG000594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630767 IC50 1.1 nM Very high DOI: 10.1039/d3md00652b
PMID: 38389883 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630767 IC50 0.88 nM Very high DOI: 10.7270/Q2VM4HVH
PMID: 38711345 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630767 IC50 1.1 nM Very high DOI: 10.1021/acsmedchemlett.3c00371
PMID: 37974938 		1