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Target
Genome polyprotein
Ligand
BDBM50486095
Substrate
n/a
Meas. Tech.
ChEMBL_885185 (CHEMBL2213719)
Ki
16±n/a nM
Citation
 Rudd, MT; McIntyre, CJ; Romano, JJ; Butcher, JW; Holloway, MK; Bush, K; Nguyen, KT; Gilbert, KF; Lyle, TA; Liverton, NJ; Wan, BL; Summa, V; Harper, S; Rowley, M; Vacca, JP; Carroll, SS; Burlein, C; DiMuzio, JM; Gates, A; Graham, DJ; Huang, Q; Ludmerer, SW; McClain, S; McHale, C; Stahlhut, M; Fandozzi, C; Taylor, A; Trainor, N; Olsen, DB; McCauley, JA Development of macrocyclic inhibitors of HCV NS3/4A protease with cyclic constrained P2-P4 linkers. Bioorg Med Chem Lett 22:7207-13 (2012) [PubMed]  Article 
Target
Name:
Genome polyprotein
Synonyms:
Genome polyprotein
Type:
PROTEIN
Mol. Mass.:
74061.95
Organism:
Hepacivirus C
Description:
ChEMBL_118425
Residue:
694
Sequence:
APITAYAQQTRGLLGCIITSLTGRDKNQAEGEVQIVSTAAQTFLATCINGVCWTVYHGAGTRTIASPKGPIQMYTNVDKDLVGWPAPQGTRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVCTRGVAKAVDFIPVENLETTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGVDPNIRTGVRTITTGSPITYSTYGKFLADGGCSGGAYDIIICDECHSTDATSILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNIEEVALSTTGEIPFYGKAIPLEAIKGGRHLIFCHSKKKCDELAAKLVALGINAVAYYRGLDVSVIPTSGDVVVVATDALMTGFTGDFDTVIDCNTCVTQTVDFSLDPTFTIETTTLPQDAVSRTQRRGRTGRGKPGIYRYVAPGERPSGMFDSSVLCECYDTGCAWYELTPAETTVRLRSYMNTPGLPVCQDHLEFWEGVFTGLTHIDAHFLSQTKQSGENLPYLVAYQATVCARAQALPPSWDQMWKCLTRLKPTLHGPTPLLYRLGAVQNEVTLTHPVTKYIMTCMSADLEVVTSTWVLVGGVLAALAAYCLSTGCVVIVGRVILSGKPAIIPDREVLYREFDEMEECSQHLPYIEQG
  
Inhibitor
Name:
BDBM50486095
Synonyms:
CHEMBL2203881
Type:
Small organic molecule
Emp. Form.:
C41H51N5O10S
Mol. Mass.:
805.936
SMILES:
[H][C@]12C[C@@]([H])(C1)OC(=O)N[C@@H](C1CCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc(OCC)nc3cc(OC)c(cc13)\C=C\C2 |r,wU:23.26,29.33,20.22,3.3,wD:27.29,10.11,1.0,t:64,(5.81,-51.59,;7.54,-52.27,;8.65,-53.33,;7.58,-54.44,;5.87,-55.19,;6.47,-53.37,;7.61,-55.98,;10.85,-55.91,;10.97,-57.43,;13.58,-54.53,;14.94,-55.27,;14.97,-56.81,;13.76,-57.75,;14.27,-59.2,;15.81,-59.16,;16.25,-57.69,;16.26,-54.47,;17.61,-55.21,;16.22,-52.93,;14.96,-52.03,;15.42,-50.56,;15.95,-48.77,;16.97,-50.54,;17.46,-52.01,;18.8,-52.75,;20.13,-51.96,;18.83,-54.29,;20.18,-55.03,;21.53,-55.78,;20.22,-56.58,;21.48,-57.44,;21.45,-58.98,;21.51,-54.25,;21.47,-52.71,;22.85,-54.99,;24.16,-54.17,;25.7,-54.14,;24.96,-55.49,;24.12,-52.63,;24.85,-51.27,;23.31,-51.32,;14.15,-49.71,;14.09,-48.17,;15.39,-47.34,;15.33,-45.79,;16.63,-44.96,;18,-45.68,;19.3,-44.86,;13.96,-45.09,;12.67,-45.9,;11.31,-45.18,;10,-46,;8.65,-45.28,;8.59,-43.74,;10.06,-47.55,;11.42,-48.27,;12.73,-47.44,;8.76,-48.37,;8.81,-49.91,;7.51,-50.73,)|
Structure:
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