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dTAG-13

E3L065543
Internal ID: LIG000113
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG000113/LIG000113.sdf
Basic Properties
Compound ID
E3L065543
Internal ID
LIG000113
Molecular formula
C57H68N4O15
Molecular weight
1049.184000
Exact mass
1048.468117
XLogP
7.0572
TPSA
223.8700
HBA / HBD
15 / 2
Rotatable bonds
26
Heavy atoms / rings
76 / 7
Activity summary
No standardized activity value was imported for this source record.
InChIKey
BJFBRLAWLPZOMJ-QHVFGHLPSA-N
SMILES
CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1OCC(=O)NCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)c1cc(OC)c(OC)c(OC)c1
Aliases
dTAG-13 (preferred) MolGlueDB:189 (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 MGDB189 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1OCC(=O)NCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)c1cc(OC)c(OC)c(OC)c1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000113/LIG000113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000113/LIG000113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000113/LIG000113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000113/LIG000113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000113/LIG000113.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.