Reaction Details Report a problem with these data
Target
Nonstructural protein 3
Ligand
BDBM50508772
Substrate
n/a
Meas. Tech.
ChEMBL_1834280 (CHEMBL4334288)
Ki
440±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:
BDBM50508772
Synonyms:
CHEMBL4452943
Type:
Small organic molecule
Emp. Form.:
C96H135N17O19S
Mol. Mass.:
1863.267
SMILES:
COc1ccc(C[C@@H]2N(C)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3ccc(OC)cc3)N(C)C(=O)[C@H](Cc3ccc(OC)cc3)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3ccc(OC)cc3)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3ccccc3)N(C)C(=O)[C@H](CCCCN)NC2=O)C(N)=O)cc1 |r|
Structure:
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