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Target
Genome polyprotein/Non-structural protein 4A
Ligand
BDBM50573884
Substrate
n/a
Meas. Tech.
ChEMBL_2121159 (CHEMBL4830306)
Ki
0.900000±n/a nM
Citation
 Nageswara Rao, D; Zephyr, J; Henes, M; Chan, ET; Matthew, AN; Hedger, AK; Conway, HL; Saeed, M; Newton, A; Petropoulos, CJ; Huang, W; Kurt Yilmaz, N; Schiffer, CA; Ali, A Discovery of Quinoxaline-Based P1-P3 Macrocyclic NS3/4A Protease Inhibitors with Potent Activity against Drug-Resistant Hepatitis C Virus Variants. J Med Chem 64:11972-11989 (2021) [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:
BDBM50573884
Synonyms:
CHEMBL4863541
Type:
Small organic molecule
Emp. Form.:
C39H52N6O9S
Mol. Mass.:
780.93
SMILES:
COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)OC3CCCCC3)nc2c1 |r,t:25|
Structure:
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