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22

E3L065861
Internal ID: LIG000431
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG000431/LIG000431.sdf
Basic Properties
Compound ID
E3L065861
Internal ID
LIG000431
Molecular formula
C21H23N7OS
Molecular weight
421.530000
Exact mass
421.168479
XLogP
3.6298
TPSA
112.5000
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
No standardized activity value was imported for this source record.
InChIKey
GGISWBAVIMDSQJ-UHFFFAOYSA-N
SMILES
CC(C)c1n[nH]c2c(NCc3ccc(-c4cnccn4)cc3)nc(SCCO)nc12
Aliases
22 (preferred) MolGlueDB:139 (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 MGDB139 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1n[nH]c2c(NCc3ccc(-c4cnccn4)cc3)nc(SCCO)nc12 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000431/LIG000431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000431/LIG000431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000431/LIG000431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000431/LIG000431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000431/LIG000431.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.