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31

E3L065863
Internal ID: LIG000433
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG000433/LIG000433.sdf
Basic Properties
Compound ID
E3L065863
Internal ID
LIG000433
Molecular formula
C43H44F3N7O6S
Molecular weight
843.929000
Exact mass
843.302588
XLogP
6.8602
TPSA
162.9300
HBA / HBD
11 / 3
Rotatable bonds
11
Heavy atoms / rings
60 / 9
Activity summary
No standardized activity value was imported for this source record.
InChIKey
GGLDJOKYIXMCFR-CCHHBTKDSA-N
SMILES
COc1cc2nc([C@H]3CC[C@H](CN4CC5(CC(CCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)CC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1
Aliases
31 (preferred) MolGlueDB:724 (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 MGDB724 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2nc([C@H]3CC[C@H](CN4CC5(CC(CCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)CC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000433/LIG000433.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000433/LIG000433.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000433/LIG000433.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000433/LIG000433.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000433/LIG000433.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.