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12

E3L065648
Internal ID: LIG000218
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG000218/LIG000218.sdf
Basic Properties
Compound ID
E3L065648
Internal ID
LIG000218
Molecular formula
C43H50ClN3O9
Molecular weight
788.338000
Exact mass
787.323558
XLogP
5.6490
TPSA
151.7800
HBA / HBD
9 / 2
Rotatable bonds
17
Heavy atoms / rings
56 / 6
Activity summary
No standardized activity value was imported for this source record.
InChIKey
CPXRHXIKWKRZBQ-XWIDTHKNSA-N
SMILES
CC(C)(c1ccc(OCC2CCN(C(=O)CCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccc(OC[C@H](O)CCl)cc1
Aliases
12 (preferred) MolGlueDB:1543 (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 MGDB1543 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(c1ccc(OCC2CCN(C(=O)CCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccc(OC[C@H](O)CCl)cc1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000218/LIG000218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000218/LIG000218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000218/LIG000218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000218/LIG000218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000218/LIG000218.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.