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22d

E3L065533
Internal ID: LIG000103
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG000103/LIG000103.sdf
Basic Properties
Compound ID
E3L065533
Internal ID
LIG000103
Molecular formula
C18H22N6O4
Molecular weight
386.412000
Exact mass
386.170253
XLogP
0.2244
TPSA
135.0800
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
No standardized activity value was imported for this source record.
InChIKey
BHSGCTTUTIBRHV-UHFFFAOYSA-N
SMILES
CC(C)CNC(=O)NCc1ccc2nnn(C3CCC(=O)NC3=O)c(=O)c2c1
Aliases
22d (preferred) MolGlueDB:159 (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 MGDB159 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CNC(=O)NCc1ccc2nnn(C3CCC(=O)NC3=O)c(=O)c2c1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000103/LIG000103.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000103/LIG000103.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000103/LIG000103.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000103/LIG000103.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000103/LIG000103.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.