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6d

E3L065952
Internal ID: LIG000522
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG000522/LIG000522.sdf
Basic Properties
Compound ID
E3L065952
Internal ID
LIG000522
Molecular formula
C37H37BrN6O12S
Molecular weight
869.704000
Exact mass
868.137354
XLogP
2.9698
TPSA
241.6400
HBA / HBD
13 / 4
Rotatable bonds
17
Heavy atoms / rings
57 / 6
Activity summary
No standardized activity value was imported for this source record.
InChIKey
HCZMNPIEJOEGQF-UHFFFAOYSA-N
SMILES
COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OCC(=O)NCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
6d (preferred) MolGlueDB:728 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OCC(=O)NCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000522/LIG000522.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000522/LIG000522.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000522/LIG000522.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000522/LIG000522.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000522/LIG000522.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
No standardized activity value is available in the imported source data for this compound. The E3 relation and literature/source evidence above are still retained for traceability.