< Back to small molecule database

6b

E3L065808
Internal ID: LIG000378
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG000378/LIG000378.sdf
Basic Properties
Compound ID
E3L065808
Internal ID
LIG000378
Molecular formula
C35H33BrN6O12S
Molecular weight
841.650000
Exact mass
840.106054
XLogP
2.1896
TPSA
241.6400
HBA / HBD
13 / 4
Rotatable bonds
15
Heavy atoms / rings
55 / 6
Activity summary
No standardized activity value was imported for this source record.
InChIKey
FRSFCIHTZRRSNE-UHFFFAOYSA-N
SMILES
COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OCC(=O)NCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
6b (preferred) MolGlueDB:732 (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 MGDB732 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)NCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000378/LIG000378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000378/LIG000378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000378/LIG000378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000378/LIG000378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000378/LIG000378.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.