Ki Summary

Reaction Details

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Target

Genome polyprotein

Ligand

BDBM50326055

Substrate

n/a

Meas. Tech.

ChEMBL_830849 (CHEMBL2065355)

22±n/a nM

Citation

Harper, S; McCauley, JA; Rudd, MT; Ferrara, M; DiFilippo, M; Crescenzi, B; Koch, U; Petrocchi, A; Holloway, MK; Butcher, JW; Romano, JJ; Bush, KJ; Gilbert, KF; McIntyre, CJ; Nguyen, KT; Nizi, E; Carroll, SS; Ludmerer, SW; Burlein, C; DiMuzio, JM; Graham, DJ; McHale, CM; Stahlhut, MW; Olsen, DB; Monteagudo, E; Cianetti, S; Giuliano, C; Pucci, V; Trainor, N; Fandozzi, CM; Rowley, M; Coleman, PJ; Vacca, JP; Summa, V; Liverton, NJ Discovery of MK-5172, a Macrocyclic Hepatitis C Virus NS3/4a Protease Inhibitor. ACS Med Chem Lett 3:332-6 (2012) [PubMed] Article

More Info.:

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Target

Name:

Genome polyprotein

Synonyms:

Genome polyprotein

Type:

PROTEIN

Mol. Mass.:

74061.95

Organism:

Hepacivirus C

Description:

ChEMBL_118425

Residue:

694

Sequence:

APITAYAQQTRGLLGCIITSLTGRDKNQAEGEVQIVSTAAQTFLATCINGVCWTVYHGAGTRTIASPKGPIQMYTNVDKDLVGWPAPQGTRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVCTRGVAKAVDFIPVENLETTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGVDPNIRTGVRTITTGSPITYSTYGKFLADGGCSGGAYDIIICDECHSTDATSILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNIEEVALSTTGEIPFYGKAIPLEAIKGGRHLIFCHSKKKCDELAAKLVALGINAVAYYRGLDVSVIPTSGDVVVVATDALMTGFTGDFDTVIDCNTCVTQTVDFSLDPTFTIETTTLPQDAVSRTQRRGRTGRGKPGIYRYVAPGERPSGMFDSSVLCECYDTGCAWYELTPAETTVRLRSYMNTPGLPVCQDHLEFWEGVFTGLTHIDAHFLSQTKQSGENLPYLVAYQATVCARAQALPPSWDQMWKCLTRLKPTLHGPTPLLYRLGAVQNEVTLTHPVTKYIMTCMSADLEVVTSTWVLVGGVLAALAAYCLSTGCVVIVGRVILSGKPAIIPDREVLYREFDEMEECSQHLPYIEQG

Inhibitor

Name:

BDBM50326055

Synonyms:

(1R,21S,24S)-21-tert-Butyl-N-((1R,2R)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-ethylcyclopropyl)-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]-heptacosa-6,8,10-triene-24-carboxamide | (1R,21S,24S)-21-tert-butyl-N-((1R,2R)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-ethylcyclopropyl)-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,70.06,11]heptacosa-6,8,10-triene-24-carboxamide | CHEMBL599872 | MK-7009

Type:

Small organic molecule

Emp. Form.:

C38H53N5O9S

Mol. Mass.:

755.921

SMILES:

CC(C)(C)[C@@H]1NC(=O)OCC(C)(C)CCCCc2cccc3CN(Cc23)C(=O)O[C@@H]2C[C@H](N(C2)C1=O)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r|

Structure: