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6a

E3L066092
Internal ID: LIG000662
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG000662/LIG000662.sdf
Basic Properties
Compound ID
E3L066092
Internal ID
LIG000662
Molecular formula
C34H31BrN6O12S
Molecular weight
827.623000
Exact mass
826.090404
XLogP
1.7995
TPSA
241.6400
HBA / HBD
13 / 4
Rotatable bonds
14
Heavy atoms / rings
54 / 6
Activity summary
No standardized activity value was imported for this source record.
InChIKey
IWEPBTCCMICWOT-UHFFFAOYSA-N
SMILES
COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OCC(=O)NCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
6a (preferred) MolGlueDB:734 (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 MGDB734 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)NCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000662/LIG000662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000662/LIG000662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000662/LIG000662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000662/LIG000662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000662/LIG000662.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.