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compound15

E3L067109
Internal ID: LIG001679
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG001679/LIG001679.sdf
Basic Properties
Compound ID
E3L067109
Internal ID
LIG001679
Molecular formula
C14H14N4O5S
Molecular weight
350.356000
Exact mass
350.068491
XLogP
0.7795
TPSA
112.4100
HBA / HBD
8 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
No standardized activity value was imported for this source record.
InChIKey
VUQDWWAXCWAUTG-UHFFFAOYSA-N
SMILES
COC(=O)c1scc(-c2cn(C3CCC(=O)NC3=O)nn2)c1OC
Aliases
compound15 (preferred) MolGlueDB:604 (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 MGDB604 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1scc(-c2cn(C3CCC(=O)NC3=O)nn2)c1OC keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001679/LIG001679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001679/LIG001679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001679/LIG001679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001679/LIG001679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001679/LIG001679.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.