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indisulam

E3L066810
Internal ID: LIG001380
MGDE3-ligand related Activity data available Local docking-ready structure
Dock with Q66K64 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001380/LIG001380.sdf
Basic Properties
Compound ID
E3L066810
Internal ID
LIG001380
Molecular formula
C14H12ClN3O4S2
Molecular weight
385.854000
Exact mass
384.995776
XLogP
2.2695
TPSA
122.1200
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 360.00000000 nM
1 activity record(s) imported
InChIKey
SETFNECMODOHTO-UHFFFAOYSA-N
SMILES
NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1
Aliases
indisulam (preferred) indisulam (synonym) Indisulam (synonym) indisulam (source_name) Indisulam (source_name) BDBM10890 (source_id) e3_ligand:8 (source_id) MolGlueDB:849 (source_id) MolGlueDB:849 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q66K64 DCAF15;C19orf72
DDB1- and CUL4-associated factor 15		 direct_binder e3_ligand Yes Yes medium e3_ligand:8 high
; deduplicated e3_ligand:8 into MolGlueDB:849; exact_duplicate; Tanimoto 1.0
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM10890 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB849 Open -
e3_ligand 8 Open - 10.1126/science.aal3755
BindingDB BDBM10890 Open - 10.7270/Q21V5KJN PMID: 37984298
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM10890 BDBM10890 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
e3_ligand:8 - exact_full_inchikey no_new_e3_ligand_compound_link_evidence_to_base 1.000000
chiral 1.000000 		deduplicated into MolGlueDB:849; exact_duplicate; Tanimoto 1.0
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001380/LIG001380.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001380/LIG001380.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001380/LIG001380.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001380/LIG001380.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001380/LIG001380.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM10890 IC50 360 nM Moderate DOI: 10.7270/Q21V5KJN
PMID: 37984298 		1