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Z5000147208

E3L065946
Internal ID: LIG000516
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG000516/LIG000516.sdf
Basic Properties
Compound ID
E3L065946
Internal ID
LIG000516
Molecular formula
C18H19N5O5S
Molecular weight
417.447000
Exact mass
417.110690
XLogP
0.4648
TPSA
130.4700
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
No standardized activity value was imported for this source record.
InChIKey
GZAZQMXYUFCTCW-UHFFFAOYSA-N
SMILES
CCn1nccc1S(=O)(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
Aliases
Z5000147208 (preferred) MolGlueDB:485 (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 MGDB485 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1nccc1S(=O)(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000516/LIG000516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000516/LIG000516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000516/LIG000516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000516/LIG000516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000516/LIG000516.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.