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EM12-SO2-C

E3L066705
Internal ID: LIG001275
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001275/LIG001275.sdf
Basic Properties
Compound ID
E3L066705
Internal ID
LIG001275
Molecular formula
C18H16N4O7S
Molecular weight
432.414000
Exact mass
432.073970
XLogP
-1.1570
TPSA
155.4800
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1377.00000000 nM
1 activity record(s) imported
InChIKey
QTCPUQCPILDKJV-UHFFFAOYSA-N
SMILES
Cc1cn(S(=O)(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c(=O)[nH]c1=O
Aliases
EM12-SO2-C (preferred) BDBM50630780 (source_id) MolGlueDB:388 (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:BDBM50630780 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB388 Open -
BindingDB BDBM50630780 Open - 10.1021/acsmedchemlett.3c00371 PMID: 37974938
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50630780 BDBM50630780 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 Cc1cn(S(=O)(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c(=O)[nH]c1=O keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001275/LIG001275.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001275/LIG001275.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001275/LIG001275.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001275/LIG001275.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001275/LIG001275.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630780 IC50 1377 nM Low DOI: 10.1021/acsmedchemlett.3c00371
PMID: 37974938 		1