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EN106

E3L065876
Internal ID: LIG000446
E3-ligand related No standardized activity value Local docking-ready structure
Dock with Q9UK73
Structure
/e3_file/ligand_db/generated/LIG000446/LIG000446.sdf
Basic Properties
Compound ID
E3L065876
Internal ID
LIG000446
Molecular formula
C13H13ClN2O3
Molecular weight
280.711000
Exact mass
280.061470
XLogP
1.9433
TPSA
62.5600
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
No standardized activity value was imported for this source record.
InChIKey
GLDJSVHDOXCYPT-UHFFFAOYSA-N
SMILES
N#CCCN(C(=O)CCl)c1ccc2c(c1)OCCO2
Aliases
EN106 (preferred) e3_ligand:81 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9UK73 FEM1B;F1AA;KIAA0396
Protein fem-1 homolog B		 direct_binder e3_ligand Yes Yes medium e3_ligand:81 high
FEM1B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 81 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CCCN(C(=O)CCl)c1ccc2c(c1)OCCO2 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000446/LIG000446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000446/LIG000446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000446/LIG000446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000446/LIG000446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000446/LIG000446.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.