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13-7

E3L066350
Internal ID: LIG000920
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG000920/LIG000920.sdf
Basic Properties
Compound ID
E3L066350
Internal ID
LIG000920
Molecular formula
C49H65FN12O7S2
Molecular weight
1017.268000
Exact mass
1016.452463
XLogP
4.1408
TPSA
220.4700
HBA / HBD
17 / 4
Rotatable bonds
20
Heavy atoms / rings
71 / 9
Activity summary
No standardized activity value was imported for this source record.
InChIKey
MCHONAYJGRIMOE-GUQIOIHDSA-N
SMILES
CC(=O)NCCN(c1nc(N2CC(Oc3nccs3)C2)nc(N2CC3C(CCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)C3C2)n1)C(C)C
Aliases
13-7 (preferred) MolGlueDB:1452 (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 MGDB1452 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCN(c1nc(N2CC(Oc3nccs3)C2)nc(N2CC3C(CCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)C3C2)n1)C(C)C keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000920/LIG000920.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000920/LIG000920.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000920/LIG000920.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000920/LIG000920.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000920/LIG000920.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.