Ki Summary

Reaction Details

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Target

Genome polyprotein

Ligand

BDBM50024579

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_388024 (CHEMBL869782)

30±n/a nM

Citation

Arasappan, A; Njoroge, FG; Chen, KX; Venkatraman, S; Parekh, TN; Gu, H; Pichardo, J; Butkiewicz, N; Prongay, A; Madison, V; Girijavallabhan, V P2-P4 macrocyclic inhibitors of hepatitis C virus NS3-4A serine protease. Bioorg Med Chem Lett16:3960-5 (2006) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

Genome polyprotein

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:

APITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTAAQTFLATCINGVCWTVYHGAG
TRTIASSKGPVIQMYTNVDQDLVGWPAPQGARSLTPCTCGSSDLYLVTRHADVIPVRRRG
DGRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVCTRGVAKAVDFIPVEGLETTMR
SPVFSDNSSPPAVPQSYQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGA
YMSKAHGIDPNIRTGVRTITTGSPITYSTYGKFLADGGCSGGAYDIIICDECHSTDATSI
LGIGTVLDQAETAGARLTVLATATPPGSVTVPHPNIEEVALSTTGEIPFYGKAIPLEAIK
GGRHLIFCHSKKKCDELAAKLVALGVNAVAYYRGLDVSVIPASGDVVVVATDALMTGFTG
DFDSVIDCNTCVTQTVDFSLDPTFTIETTTLPQDAVSRTQRRGRTGRGKPGIYRFVTPGE
RPSGMFDSSVLCECYDAGCAWYELTPAETTVRLRAYMNTPGLPVCQDHLEFWEGVFTGLT
HIDAHFLSQTKQSGENLPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHGPTPLLY
RLGAVQNEITLTHPITKYIMTCMSADLEVVT

BDBM50024579

n/a

Name

BDBM50024579

Synonyms:

CHEMBL3084341

Type

Small organic molecule

Emp. Form.

C43H56N6O11

Mol. Mass.

832.9383

SMILES

[H][C@@]12C[C@H](N(C1)C(=O)[C@@]([H])(NC(=O)Cc1cccc(OCCCO2)c1)[C@]1([H])CC[C@@H](CC1)C(O)=O)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |wU:3.38,51.54,1.0,8.9,25.28,wD:29.35,(17.8,-12.47,;16.63,-13.92,;18.13,-14.24,;18.29,-15.78,;16.89,-16.4,;15.85,-15.25,;16.56,-17.91,;17.7,-18.94,;15.1,-18.37,;16.43,-19.14,;13.96,-17.34,;12.06,-17.92,;12.07,-19.46,;10.72,-17.16,;10.7,-15.62,;9.35,-14.86,;9.34,-13.32,;10.67,-12.54,;12,-13.31,;13.33,-12.53,;13.32,-10.99,;14.65,-10.21,;15.99,-10.97,;16,-12.51,;12.02,-14.84,;14.77,-19.88,;13.68,-18.79,;15.92,-20.91,;15.59,-22.42,;14.12,-22.89,;12.99,-21.85,;13.31,-20.35,;13.79,-24.4,;12.32,-24.87,;14.94,-25.44,;19.63,-16.55,;19.63,-18.09,;20.96,-15.78,;22.29,-16.55,;22.29,-18.09,;20.96,-18.86,;20.96,-20.4,;23.62,-15.78,;23.62,-14.24,;24.95,-16.55,;24.95,-18.09,;26.29,-15.78,;27.63,-16.55,;28.96,-15.78,;28.96,-14.24,;30.29,-16.55,;31.62,-15.78,;32.96,-16.55,;32.96,-18.09,;34.29,-15.78,;35.63,-16.55,;34.29,-14.24,;31.62,-14.24,;32.96,-13.47,;32.96,-11.93,;31.63,-11.17,;30.29,-11.94,;30.3,-13.48,)|

Structure