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Target
Genome polyprotein
Ligand
BDBM50486100
Substrate
n/a
Meas. Tech.
ChEMBL_885186 (CHEMBL2213720)
Ki
7.1±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:
BDBM50486100
Synonyms:
CHEMBL2203890
Type:
Small organic molecule
Emp. Form.:
C43H58N6O10S
Mol. Mass.:
851.02
SMILES:
[H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)N1CC(C1)(CCCCc1cc3c(O2)cc(OCC)nc3cc1OC)OCC)C1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,wU:3.49,49.56,1.0,wD:47.52,8.43,(17.62,-29.05,;17.09,-30.84,;18.64,-30.82,;19.12,-32.29,;17.89,-33.21,;16.62,-32.3,;17.92,-34.74,;19.27,-35.48,;16.6,-35.54,;15.25,-34.81,;13.9,-35.63,;13.93,-37.22,;12.63,-34.37,;11.12,-34.84,;10.65,-33.33,;12.16,-32.85,;9.25,-32.59,;9.18,-31,;10.48,-30.18,;10.42,-28.65,;11.73,-27.83,;13.09,-28.55,;14.39,-27.73,;15.75,-28.45,;15.81,-29.99,;17.06,-27.62,;17,-26.07,;18.3,-25.24,;19.66,-25.96,;20.97,-25.14,;15.63,-25.37,;14.33,-26.18,;12.97,-25.46,;11.67,-26.28,;10.31,-25.56,;10.26,-24.02,;9.85,-34.7,;8.27,-34.7,;7.47,-36.07,;16.63,-37.08,;15.42,-38.02,;15.93,-39.47,;17.47,-39.43,;17.91,-37.96,;20.46,-33.03,;21.79,-32.24,;20.5,-34.57,;21.85,-35.31,;23.19,-36.05,;21.88,-36.85,;23.14,-37.72,;23.11,-39.26,;23.17,-34.52,;23.13,-32.98,;24.52,-35.26,;25.82,-34.45,;27.36,-34.41,;26.62,-35.76,;25.78,-32.9,;26.51,-31.55,;24.97,-31.6,)|
Structure:
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