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ITE

E3L066213
Internal ID: LIG000783
E3-ligand related No standardized activity value Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/LIG000783/LIG000783.sdf
Basic Properties
Compound ID
E3L066213
Internal ID
LIG000783
Molecular formula
C14H10N2O3S
Molecular weight
286.312000
Exact mass
286.041213
XLogP
2.6420
TPSA
72.0500
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
No standardized activity value was imported for this source record.
InChIKey
KDDXOGDIPZSCTM-UHFFFAOYSA-N
SMILES
COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1
Aliases
ITE (preferred) e3_ligand:44 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P35869 AHR;BHLHE76
Aryl hydrocarbon receptor		 direct_binder e3_ligand Yes Yes medium e3_ligand:44 high
AhR
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 44 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000783/LIG000783.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000783/LIG000783.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000783/LIG000783.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000783/LIG000783.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000783/LIG000783.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.