Reaction Details Report a problem with these data
Target
Nonstructural protein 3
Ligand
BDBM50508773
Substrate
n/a
Meas. Tech.
ChEMBL_1834280 (CHEMBL4334288)
Ki
>100000±n/a nM
Citation
 Nitsche, C; Passioura, T; Varava, P; Mahawaththa, MC; Leuthold, MM; Klein, CD; Suga, H; Otting, G  Discovery of Nonstandard Macrocyclic Peptides as Noncompetitive Inhibitors of the Zika Virus NS2B-NS3 Protease. ACS Med Chem Lett 10:168-174 (2019) [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:
BDBM50508773
Synonyms:
CHEMBL4589938
Type:
Small organic molecule
Emp. Form.:
C73H94N16O17S
Mol. Mass.:
1499.689
SMILES:
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O)[C@@H](C)O)C(N)=O)[C@@H](C)O |r|
Structure:
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