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LIG001017

E3L066447
Internal ID: LIG001017
E3-ligand related No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG001017/LIG001017.sdf
Basic Properties
Compound ID
E3L066447
Internal ID
LIG001017
Molecular formula
C27H40N4O3
Molecular weight
468.642000
Exact mass
468.310041
XLogP
2.8442
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
No standardized activity value was imported for this source record.
InChIKey
NJUHOYLCAHNNLJ-QODFHFCMSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
Aliases
e3_ligand:40 (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
e3_ligand 40 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001017/LIG001017.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001017/LIG001017.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001017/LIG001017.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001017/LIG001017.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001017/LIG001017.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.