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29

E3L067280
Internal ID: LIG001850
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG001850/LIG001850.sdf
Basic Properties
Compound ID
E3L067280
Internal ID
LIG001850
Molecular formula
C44H47F3N8O6
Molecular weight
840.904000
Exact mass
840.357066
XLogP
6.1372
TPSA
167.8600
HBA / HBD
10 / 3
Rotatable bonds
11
Heavy atoms / rings
61 / 9
Activity summary
No standardized activity value was imported for this source record.
InChIKey
XWENIHGVDBIAKU-YVDKMHGASA-N
SMILES
COc1cc2nc([C@H]3CC[C@H](CN4CC5(CC(CCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)CC3)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1
Aliases
29 (preferred) MolGlueDB:722 (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 MGDB722 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)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001850/LIG001850.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001850/LIG001850.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001850/LIG001850.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001850/LIG001850.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001850/LIG001850.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.