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Target
Genome polyprotein/Non-structural protein 4A
Ligand
BDBM50122897
Substrate
n/a
Meas. Tech.
ChEMBL_158776 (CHEMBL772933)
IC50
7±n/a nM
Citation
 Colarusso, S; Koch, U; Gerlach, B; Steinkühler, C; De Francesco, R; Altamura, S; Matassa, VG; Narjes, F Phenethyl amides as novel noncovalent inhibitors of hepatitis C virus NS3/4A protease: discovery, initial SAR, and molecular modeling. J Med Chem 46:345-8 (2003) [PubMed]  Article 
Target
Name:
Genome polyprotein/Non-structural protein 4A
Synonyms:
Hepatitis C virus serine protease, NS3/NS4A
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 1969955
Components:
This complex has 2 components.
Component 1
Name:
Non-structural protein 4A
Synonyms:
Hepatitis C virus NS4A protein | Hepatitis C virus serine protease, NS3/NS4A | Non-structural protein 4A
Type:
PROTEIN
Mol. Mass.:
5762.65
Organism:
Hepatitis C virus
Description:
ChEMBL_305334
Residue:
54
Sequence:
STWVLLGGVLAALAAYCLSVGCVVIVGYIELGGKPALVPDKEVCYQQYDEMEEC
  
Component 2
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:
BDBM50122897
Synonyms:
(5R,8S,11S,14S,17S,20S)-20-acetamido-14-benzhydryl-11,17-bis(2-carboxyethyl)-8-(cyclohexylmethyl)-5-(mercaptomethyl)-4,7,10,13,16,19-hexaoxo-1-phenyl-3,6,9,12,15,18-hexaazadocosan-22-oic acid | 4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{1-[2-cyclohexyl-1-(2-mercapto-1-phenethylcarbamoyl-ethylcarbamoyl)-ethylcarbamoyl]-3-methoxycarbonyl-propylcarbamoyl}-2,2-diphenyl-ethylcarbamoyl)-butyric acid | CHEMBL265015
Type:
Small organic molecule
Emp. Form.:
C51H65N7O13S
Mol. Mass.:
1016.166
SMILES:
CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1 |r|
Structure:
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