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LIG001658

E3L067088
Internal ID: LIG001658
E3-ligand related No standardized activity value Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/LIG001658/LIG001658.sdf
Basic Properties
Compound ID
E3L067088
Internal ID
LIG001658
Molecular formula
C25H30F2N4O4S2
Molecular weight
552.669000
Exact mass
552.167654
XLogP
2.3398
TPSA
111.6300
HBA / HBD
7 / 4
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
No standardized activity value was imported for this source record.
InChIKey
VPUMMKBPIDPYKG-CGBFIWBNSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2[C@@H](F)[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)S)cc1
Aliases
e3_ligand:164 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P40337 VHL
von Hippel-Lindau disease tumor suppressor		 direct_binder e3_ligand Yes Yes medium e3_ligand:164 high
VHL
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 164 - -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2[C@@H](F)[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)S)cc1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001658/LIG001658.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001658/LIG001658.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001658/LIG001658.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001658/LIG001658.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001658/LIG001658.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.