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Target
Genome polyprotein
Ligand
BDBM123407
Substrate
n/a
Meas. Tech.
Inhibition Assay
pH
7.5±n/a
Temperature
303.15±n/a K
Ki
0.05±n/a nM
Comments
extracted
Citation
 Simmen, KA; De Kock, HA; Raboisson, PJ; Hu, L; Tahri, A; Surleraux, DL; Nilsson, KM; Samuelsson, BB; Rosenquist, A; Ivanov, V; Pelcman, M; Belfrage, AK; Johansson, PM; Vendeville, SM Macrocyclic inhibitors of hepatitis C virus US Patent  US8741926 Publication Date 6/3/2014 
Target
Name:
Genome polyprotein
Synonyms:
NS3-4A protease
Type:
Enzyme
Mol. Mass.:
72788.46
Organism:
Hepatitis C virus
Description:
K7XGM7
Residue:
681
Sequence:
APTAYAQQTRGLLGCITSLTGRDKNQVEGEVQIVSTAAQTFLATCINGVCWTVYHGAGTRTIASPKGPVIQMYTNVDKDLVGWPAPQGARSLTPCCGSSDLYLVTRHADVIPVRRRGDRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVCTRGVAKAVDFIPVESLETTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTRVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGVDPNVRTGVRTITTGSPITYSTYGKFLADGGCSGGAYDIIICDECHSTDATSILGIGTVLDQAETAGARLVVLATATPPGSVTVHPNIEEVALSTTGEIPFYGKAIPLEIKGGRHLIFCHSKKKCDELAAKLLGINAVAYYRGLDVSVIPTSGDVVVVATDALMTGFTGDFDSVIDCNTCVTQTVDFSLDPTFTLETTTLPQDAVRTQRRGRTGRGRPGIYRFVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETTVRLRAYMNTPGLPVCQDHLEFWEGVFTGLTHIDAHFLSQTKQSGENLPYLVAYQATVCARAQAPPSWDQMWKCLRLKPTLHGPTPLLYRLGAVQNEITLTHPTKYIMTCMSADLEVVTSTWVLVGGVLAALAYCLSTGCVVIVGRIVLSGRPAIIPDREVLYEFDEMEECSQHLPYIEQG
  
Inhibitor
Name:
BDBM123407
Synonyms:
US8741926, 91
Type:
Small organic molecule
Emp. Form.:
C37H46N6O7S2
Mol. Mass.:
750.927
SMILES:
COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)NCCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1C)-c1nc(cs1)C(C)C |r,c:22|
Structure:
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