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E7820

E3L066336
Internal ID: LIG000906
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000906/LIG000906.sdf
Basic Properties
Compound ID
E3L066336
Internal ID
LIG000906
Molecular formula
C17H12N4O2S
Molecular weight
336.376000
Exact mass
336.068097
XLogP
3.0205
TPSA
109.5400
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
Ki unknown 2900.00000000 nM
1 activity record(s) imported
InChIKey
LWGUASZLXHYWIV-UHFFFAOYSA-N
SMILES
Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12
Aliases
E7820 (preferred) E7820 (synonym) E7820 (source_name) BDBM50635842 (source_id) MolGlueDB:360 (source_id) MolGlueDB:360 (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:BDBM50635842 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB360 Open -
BindingDB BDBM50635842 Open - 10.7270/Q21V5KJN PMID: 37984298
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50635842 BDBM50635842 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 Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000906/LIG000906.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000906/LIG000906.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000906/LIG000906.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000906/LIG000906.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000906/LIG000906.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50635842 Ki 2900 nM Low DOI: 10.7270/Q21V5KJN
PMID: 37984298 		1