Reaction Details Report a problem with these data
Target
Nonstructural protein 3
Ligand
BDBM50587014
Substrate
n/a
Meas. Tech.
ChEMBL_2170550 (CHEMBL5055609)
IC50
125±n/a nM
Citation
 Schroeder, B; Demirel, P; Fischer, C; Masri, E; Kallis, S; Redl, L; Rudolf, T; Bergemann, S; Arkona, C; Nitsche, C; Bartenschlager, R; Rademann, J Nanoparticular Inhibitors of Flavivirus Proteases from Zika, West Nile and Dengue Virus Are Cell-Permeable Antivirals. ACS Med Chem Lett 12:1955-1961 (2021) [PubMed]  Article 
Target
Name:
Nonstructural protein 3
Synonyms:
Genome polyprotein | NS3
Type:
PROTEIN
Mol. Mass.:
7653.58
Organism:
Zika virus
Description:
ChEMBL_119671
Residue:
66
Sequence:
AETDEDHAHWLEARMLLDNIYLQDGLIASLYRPEADKVAAIEGEFKLRTEQRKTFVELMKRGDLPV
  
Inhibitor
Name:
BDBM50587014
Synonyms:
CHEMBL5094815
Type:
Small organic molecule
Emp. Form.:
C32H56N8O4S
Mol. Mass.:
648.903
SMILES:
NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(OCCCCS)cc1)C(=O)NC[C@H]1CC[C@@H](CC1)NC(N)=N |r,wU:5.4,38.42,wD:9.9,35.35,(27.26,-4.16,;27.27,-5.7,;25.94,-6.47,;25.94,-8.01,;24.61,-8.79,;24.62,-10.33,;23.29,-11.1,;21.95,-10.34,;21.94,-8.8,;20.62,-11.11,;20.62,-12.65,;19.29,-13.43,;19.3,-14.97,;17.97,-15.74,;17.98,-17.28,;19.28,-10.35,;17.95,-11.12,;17.96,-12.66,;16.62,-10.36,;15.28,-11.13,;15.29,-12.68,;13.95,-13.45,;12.62,-12.68,;11.28,-13.45,;9.95,-12.68,;8.62,-13.45,;7.28,-12.68,;5.95,-13.45,;4.62,-12.68,;12.62,-11.14,;13.95,-10.37,;25.95,-11.09,;25.96,-12.63,;27.28,-10.32,;28.62,-11.08,;29.95,-10.31,;31.3,-11.08,;32.62,-10.31,;32.62,-8.77,;31.29,-8,;29.95,-8.77,;33.96,-8,;35.29,-8.77,;36.63,-8,;35.29,-10.31,)|
Structure:
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