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Target
Genome polyprotein
Ligand
BDBM50125472
Substrate
n/a
Meas. Tech.
ChEMBL_79051 (CHEMBL687027)
Ki
4±n/a nM
Citation
 Zhang, X; Schmitt, AC; Jiang, W; Wasserman, Z; Decicco, CP Design and synthesis of potent, non-peptide inhibitors of HCV NS3 protease. Bioorg Med Chem Lett 13:1157-60 (2003) [PubMed]  Article 
Target
Name:
Genome polyprotein
Synonyms:
Hepatitis C virus NS3 protease/helicase | Hepatitis C virus serine protease, NS3/NS4A
Type:
Protein
Mol. Mass.:
67067.41
Organism:
Hepatitis C virus
Description:
A3EZI9
Residue:
631
Sequence:
APITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTAAQTFLATCINGVCWTVYHGAGTRTIASSKGPVIQMYTNVDQDLVGWPAPQGARSLTPCTCGSSDLYLVTRHADVIPVRRRGDGRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVCTRGVAKAVDFIPVEGLETTMRSPVFSDNSSPPAVPQSYQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGIDPNIRTGVRTITTGSPITYSTYGKFLADGGCSGGAYDIIICDECHSTDATSILGIGTVLDQAETAGARLTVLATATPPGSVTVPHPNIEEVALSTTGEIPFYGKAIPLEAIKGGRHLIFCHSKKKCDELAAKLVALGVNAVAYYRGLDVSVIPASGDVVVVATDALMTGFTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTLPQDAVSRTQRRGRTGRGKPGIYRFVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETTVRLRAYMNTPGLPVCQDHLEFWEGVFTGLTHIDAHFLSQTKQSGENLPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHGPTPLLYRLGAVQNEITLTHPITKYIMTCMSADLEVVT
  
Inhibitor
Name:
BDBM50125472
Synonyms:
4-[2-carboxy-1-methylcarboxamido-(1S)-ethylcarboxamido]-4-[1-[1-[2-[(R)-1-((R)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0*2,6*]dec-4-yl)-3-butenylcarbamoyl]-(2S)-tetrahydro-1H-1-pyrrolylcarbonyl]-2-methyl-(1S)-propylcarbamoyl]-2-methyl-(1S)-propylcarbamoyl]butanoic acid | CHEMBL15789
Type:
Small organic molecule
Emp. Form.:
C40H63BN6O12
Mol. Mass.:
830.772
SMILES:
CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC=C)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
Structure:
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