Reaction Details Report a problem with these data
Target
Genome polyprotein
Ligand
BDBM50452521
Substrate
n/a
Meas. Tech.
ChEMBL_1747698 (CHEMBL4182208)
EC50
27±n/a nM
Citation
 Bowsher, M; Hiebert, S; Li, R; Wang, AX; Friborg, J; Yu, F; Hernandez, D; Wang, YK; Klei, H; Rajamani, R; Mosure, K; Knipe, JO; Meanwell, NA; McPhee, F; Scola, PM The discovery and optimization of naphthalene-linked P2-P4 Macrocycles as inhibitors of HCV NS3 protease. Bioorg Med Chem Lett 28:43-48 (2018) [PubMed]  Article 
Target
Name:
Genome polyprotein
Synonyms:
Hepatitis C virus NS3 protease/helicase | Hepatitis C virus serine protease, NS3/NS4A
Type:
Protein
Mol. Mass.:
67067.41
Organism:
Hepatitis C virus
Description:
A3EZI9
Residue:
631
Sequence:
APITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTAAQTFLATCINGVCWTVYHGAGTRTIASSKGPVIQMYTNVDQDLVGWPAPQGARSLTPCTCGSSDLYLVTRHADVIPVRRRGDGRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVCTRGVAKAVDFIPVEGLETTMRSPVFSDNSSPPAVPQSYQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGIDPNIRTGVRTITTGSPITYSTYGKFLADGGCSGGAYDIIICDECHSTDATSILGIGTVLDQAETAGARLTVLATATPPGSVTVPHPNIEEVALSTTGEIPFYGKAIPLEAIKGGRHLIFCHSKKKCDELAAKLVALGVNAVAYYRGLDVSVIPASGDVVVVATDALMTGFTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTLPQDAVSRTQRRGRTGRGKPGIYRFVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETTVRLRAYMNTPGLPVCQDHLEFWEGVFTGLTHIDAHFLSQTKQSGENLPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHGPTPLLYRLGAVQNEITLTHPITKYIMTCMSADLEVVT
  
Inhibitor
Name:
BDBM50452521
Synonyms:
CHEMBL4216640
Type:
Small organic molecule
Emp. Form.:
C38H50N4O9S
Mol. Mass.:
738.89
SMILES:
CO[C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCCCCCOc1ccc3ccc2cc3c1)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C1CC1)C(=O)NS(=O)(=O)C1CC1 |r|
Structure:
Search PDB for entries with ligand similarity: