Reaction Details Report a problem with these data
Target
Genome polyprotein/Non-structural protein 4A
Ligand
BDBM50143464
Substrate
n/a
Meas. Tech.
ChEMBL_143636 (CHEMBL752796)
Ki
20±n/a nM
Citation
 Perni, RB; Farmer, LJ; Cottrell, KM; Court, JJ; Courtney, LF; Deininger, DD; Gates, CA; Harbeson, SL; Kim, JL; Lin, C; Lin, K; Luong, YP; Maxwell, JP; Murcko, MA; Pitlik, J; Rao, BG; Schairer, WC; Tung, RD; Van Drie, JH; Wilson, K; Thomson, JA Inhibitors of hepatitis C virus NS3.4A protease. Part 3: P2 proline variants. Bioorg Med Chem Lett 14:1939-42 (2004) [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:
BDBM50143464
Synonyms:
3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (3R,5S)-5-[(S)-1-((S)-1-carboxy-2-phenyl-ethylaminooxalyl)-butylcarbamoyl]-1-((R)-3-methyl-2-{(R)-3-methyl-2-[(pyrazine-2-carbonyl)-amino]-butyrylamino}-butyryl)-pyrrolidin-3-yl ester | CHEMBL368378
Type:
Small organic molecule
Emp. Form.:
C45H56N8O10
Mol. Mass.:
868.9737
SMILES:
CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Structure:
Search PDB for entries with ligand similarity: