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Target
Genome polyprotein
Ligand
BDBM50336504
Substrate
n/a
Meas. Tech.
Inhibition Assay
pH
7.5±n/a
Temperature
303.15±n/a K
Ki
0.5±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:
BDBM50336504
Synonyms:
(2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-({7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide | (2R,3aR,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-(2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methylquinolin-4-yloxy)-5-methyl-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,12a,13,14,14a-hexadecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a-carboxamide | (2R,3aR,11aS,12aR,14aR,Z)-N-(cyclopropylsulfonyl)-2-(2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methylquinolin-4-yloxy)-5-methyl-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,12a,13,14,14a-hexadecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a-carboxamide | CHEMBL501849 | N-[17-[2-(4-isopropylthiazole-2-yl)-7-methoxy-8-methylquinolin-4-yloxy]-13-methyl-2,14-dioxo-3,13-diazatricyclo [13.3.0.0'4,6]octadec-7-ene-4-carbonyl](cyclopropyl)sulfonamide | US8741926, 47 | US8754106, 47
Type:
Small organic molecule
Emp. Form.:
C38H47N5O7S2
Mol. Mass.:
749.939
SMILES:
COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\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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