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Target
Genome polyprotein
Ligand
BDBM50023580
Substrate
n/a
Meas. Tech.
ChEMBL_1452511 (CHEMBL3362860)
IC50
2400±n/a nM
Citation
 Parsy, C; Alexandre, FR; Brandt, G; Caillet, C; Cappelle, S; Chaves, D; Convard, T; Derock, M; Gloux, D; Griffon, Y; Lallos, L; Leroy, F; Liuzzi, M; Loi, AG; Moulat, L; Musiu, C; Rahali, H; Roques, V; Seifer, M; Standring, D; Surleraux, D Structure-based design of a novel series of azetidine inhibitors of the hepatitis C virus NS3/4A serine protease. Bioorg Med Chem Lett 24:4444-9 (2014) [PubMed]  Article 
Target
Name:
Genome polyprotein
Synonyms:
Nonstructural protein NS3-4A
Type:
PROTEIN
Mol. Mass.:
71633.49
Organism:
Hepatitis C virus
Description:
ChEMBL_109716
Residue:
674
Sequence:
SPITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVVSTATQSFLATCVNGVCWTVFHGAGSKTLAGPKGPITQMYTNVDQDLVGWMAPPGARSMTPCTCGSSDLYLVTRHADVIPVRRRGDGRGSLLSPRPVSYLKGSSGGPLLCPSGHVVGIFRAAVCTRGVAKAVDFVPVESMETTMRSPVFTDNSSPPAVPQTFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAGTDPNIRTGVRTITTGAPITYSTYGKFLADGGCSGGAYDIICDECHSTDSTTLGIGTVLDQAETAGARLVVLATATPPGSTVPHPNIEEVALSTTGEIPFYGKAIPIETIKGGRHLIFCHSKKKCDELAGKLSALGLNAVAYYRGLDVSVIPTSGDVVVVATDALMTGYTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTVPQDAVSRSQRRGRTGRGRGIYRFVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETTRLRAYLNTPGLPVCQDHLEFWEGVFTGLTIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLRLKPTLHGPTPLLYRLGAVQNEITLTHPITKIMTCMSADLEVVTSTWVLVGGVLAALAAYCLTTGSVVIVGRIILSGRPAVPDREVLYEFDEMEEC
  
Inhibitor
Name:
BDBM50023580
Synonyms:
CHEMBL3326536
Type:
Small organic molecule
Emp. Form.:
C36H41N5O7S
Mol. Mass.:
687.805
SMILES:
[H][C@]12C[C@@]1(NC(=O)[C@]1([H])C[C@@H](COc3cc(nc4cc(OC)ccc34)-c3ccccc3)N1C(=O)N(C)CCCC\C=C/2)C(=O)NS(=O)(=O)C1CC1 |r,c:45|
Structure:
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