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ZXH-1-161

E3L066210
Internal ID: LIG000780
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG000780/LIG000780.sdf
Basic Properties
Compound ID
E3L066210
Internal ID
LIG000780
Molecular formula
C26H24N6O3
Molecular weight
468.517000
Exact mass
468.190989
XLogP
3.2135
TPSA
116.3200
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
No standardized activity value was imported for this source record.
InChIKey
KCIIVRZRNLZKQA-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3c(Nc4ccnc(Nc5ccc6c(c5)CCC6)n4)cccc3C2=O)C(=O)N1
Aliases
ZXH-1-161 (preferred) MolGlueDB:1143 (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 MGDB1143 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(Nc4ccnc(Nc5ccc6c(c5)CCC6)n4)cccc3C2=O)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000780/LIG000780.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000780/LIG000780.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000780/LIG000780.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000780/LIG000780.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000780/LIG000780.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.