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Target
Genome polyprotein
Ligand
BDBM50486104
Substrate
n/a
Meas. Tech.
ChEMBL_885186 (CHEMBL2213720)
Ki
28±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:
BDBM50486104
Synonyms:
CHEMBL2203895
Type:
Small organic molecule
Emp. Form.:
C40H50N6O9S
Mol. Mass.:
790.925
SMILES:
[H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)N1CC(C1)OCCC\C=C\c1cc3ccc(OC)cc3nc1O2)C1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,wU:3.45,45.52,1.0,wD:43.48,8.39,t:22,(35.87,-50.48,;35.33,-52.27,;36.88,-52.26,;37.37,-53.73,;36.13,-54.64,;34.87,-53.75,;36.17,-56.18,;37.52,-56.93,;34.85,-56.99,;33.24,-56.27,;33.06,-57.84,;33.93,-58.24,;31.95,-58.36,;30.43,-58.63,;30.17,-57.12,;31.68,-56.84,;28.9,-56.24,;28.85,-54.7,;30.15,-53.88,;30.09,-52.34,;31.4,-51.52,;31.34,-49.98,;32.64,-49.16,;32.58,-47.61,;33.88,-46.8,;33.81,-45.27,;35.09,-44.45,;36.46,-45.16,;37.76,-44.33,;39.13,-45.04,;36.53,-46.69,;35.24,-47.51,;35.31,-49.06,;34,-49.88,;34.06,-51.42,;34.89,-58.53,;33.66,-59.47,;34.17,-60.92,;35.71,-60.88,;36.15,-59.41,;38.71,-54.47,;40.04,-53.67,;38.75,-56.01,;40.1,-56.75,;41.44,-57.5,;40.13,-58.3,;41.39,-59.16,;41.36,-60.7,;41.42,-55.96,;41.39,-54.42,;42.77,-56.7,;44.07,-55.89,;45.61,-55.85,;44.87,-57.2,;44.03,-54.34,;44.77,-52.99,;43.22,-53.04,)|
Structure:
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