Reaction Details
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Genome polyprotein
Ligand
BDBM50485495
Substrate
n/a
Meas. Tech.
ChEMBL_830849 (CHEMBL2065355)
Ki
18±n/a nM
Citation
Harper, S; McCauley, JA; Rudd, MT; Ferrara, M; DiFilippo, M; Crescenzi, B; Koch, U; Petrocchi, A; Holloway, MK; Butcher, JW; Romano, JJ; Bush, KJ; Gilbert, KF; McIntyre, CJ; Nguyen, KT; Nizi, E; Carroll, SS; Ludmerer, SW; Burlein, C; DiMuzio, JM; Graham, DJ; McHale, CM; Stahlhut, MW; Olsen, DB; Monteagudo, E; Cianetti, S; Giuliano, C; Pucci, V; Trainor, N; Fandozzi, CM; Rowley, M; Coleman, PJ; Vacca, JP; Summa, V; Liverton, NJ Discovery of MK-5172, a Macrocyclic Hepatitis C Virus NS3/4a Protease Inhibitor. ACS Med Chem Lett 3:332-6 (2012) [PubMed] Article More Info.:
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:
BDBM50485495
Synonyms:
CHEMBL2063085
Type:
Small organic molecule
Emp. Form.:
C41H53N5O8S
Mol. Mass.:
775.953
SMILES:
[H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCC(C)(C)CCC\C=C\c1nc3ccccc3cc1O2)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:21|
Structure:
