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LYG-302

E3L066008
Internal ID: LIG000578
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG000578/LIG000578.sdf
Basic Properties
Compound ID
E3L066008
Internal ID
LIG000578
Molecular formula
C25H23N3O6Se
Molecular weight
540.434000
Exact mass
541.075207
XLogP
1.6050
TPSA
114.0400
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
No standardized activity value was imported for this source record.
InChIKey
HSYMKSQDIUYEIP-UHFFFAOYSA-N
SMILES
COc1cc2cc(C(=O)NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)[se]c2cc1OC
Aliases
LYG-302 (preferred) MolGlueDB:1336 (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 MGDB1336 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2cc(C(=O)NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)[se]c2cc1OC keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000578/LIG000578.sdf Fallback generation after Open Babel conversion warning for selenium-containing ligand
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000578/LIG000578.mol2 Generated from fallback SDF
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000578/LIG000578.pdbqt Generated from fallback SDF
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000578/LIG000578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000578/LIG000578.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.