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EM12-SO2-T

E3L066687
Internal ID: LIG001257
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001257/LIG001257.sdf
Basic Properties
Compound ID
E3L066687
Internal ID
LIG001257
Molecular formula
C17H14N4O7S
Molecular weight
418.387000
Exact mass
418.058320
XLogP
-1.4654
TPSA
155.4800
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 4298.00000000 nM
1 activity record(s) imported
InChIKey
QMVALDXXRYVCCL-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3ccc(S(=O)(=O)n4ccc(=O)[nH]c4=O)cc3C2=O)C(=O)N1
Aliases
EM12-SO2-T (preferred) BDBM50630781 (source_id) MolGlueDB:1248 (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:BDBM50630781 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB1248 Open -
BindingDB BDBM50630781 Open - 10.1021/acsmedchemlett.3c00371 PMID: 37974938
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50630781 BDBM50630781 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(=O)[nH]c4=O)cc3C2=O)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001257/LIG001257.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001257/LIG001257.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001257/LIG001257.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001257/LIG001257.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001257/LIG001257.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630781 IC50 4298 nM Low DOI: 10.1021/acsmedchemlett.3c00371
PMID: 37974938 		1