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BDBM50650699

E3L065286
Internal ID: BDB065286
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB065286/BDB065286.sdf
Basic Properties
Compound ID
E3L065286
Internal ID
BDB065286
Molecular formula
C24H31FN4O5S2
Molecular weight
538.667000
Exact mass
538.171990
XLogP
2.5543
TPSA
125.5400
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
PRXFJSQZZAGYAJ-SVFBPWRDSA-N
SMILES
CC(=O)N[C@H](C(=O)N1C[C@H](S(=O)(=O)F)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
Aliases
BDBM50650699 (preferred) (3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-3-sulfonyl fluoride (source_name) BDBM50650699 (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		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50650699 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50650699 Open - 10.7270/Q25B077N PMID: 38478885
PubChem CID177371364 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@H](C(=O)N1C[C@H](S(=O)(=O)F)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065286/BDB065286.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065286/BDB065286.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065286/BDB065286.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065286/BDB065286.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065286/BDB065286.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50650699 IC50 >100000 nM Low DOI: 10.7270/Q25B077N
PMID: 38478885 		1