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NRX-103095

E3L065528
Internal ID: LIG000098
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG000098/LIG000098.sdf
Basic Properties
Compound ID
E3L065528
Internal ID
LIG000098
Molecular formula
C22H16Cl2F3N3O3S
Molecular weight
530.355000
Exact mass
529.024152
XLogP
5.8058
TPSA
82.2700
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 3
Activity summary
No standardized activity value was imported for this source record.
InChIKey
BGEHEUAOZPAMKC-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1cccc(NC(=O)c2c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)F)[nH]c2=O)c1
Aliases
NRX-103095 (preferred) MolGlueDB:506 (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 MGDB506 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1cccc(NC(=O)c2c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)F)[nH]c2=O)c1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000098/LIG000098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000098/LIG000098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000098/LIG000098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000098/LIG000098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000098/LIG000098.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.