| Reaction Details |
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 | Report a problem with these data |
| Target | Genome polyprotein/Non-structural protein 4A |
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| Ligand | BDBM50287594 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_1729747 (CHEMBL4145025) |
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| IC50 | 1.000000±n/a nM |
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| Citation |  Zheng, B; D'Andrea, SV; Sun, LQ; Wang, AX; Chen, Y; Hrnciar, P; Friborg, J; Falk, P; Hernandez, D; Yu, F; Sheaffer, AK; Knipe, JO; Mosure, K; Rajamani, R; Good, AC; Kish, K; Tredup, J; Klei, HE; Paruchuri, M; Ng, A; Gao, Q; Rampulla, RA; Mathur, A; Meanwell, NA; McPhee, F; Scola, PM Potent Inhibitors of Hepatitis C Virus NS3 Protease: Employment of a Difluoromethyl Group as a Hydrogen-Bond Donor. ACS Med Chem Lett9:143-148 (2018) [PubMed] Article |
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| More Info.: | Get all data from this article, Assay Method |
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| Genome polyprotein/Non-structural protein 4A |
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| Name: | Genome polyprotein/Non-structural protein 4A |
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| Synonyms: | Hepatitis C virus serine protease, NS3/NS4A |
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| Type: | n/a |
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| Mol. Mass.: | n/a |
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| Description: | ASSAY_ID of ChEMBL is 1969955 |
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| Components: | This complex has 2 components. |
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| Component 1 |
| Name: | Non-structural protein 4A |
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| Synonyms: | Hepatitis C virus NS4A protein | Hepatitis C virus serine protease, NS3/NS4A | Non-structural protein 4A |
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| Type: | PROTEIN |
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| Mol. Mass.: | 5762.65 |
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| Organism: | Hepatitis C virus |
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| Description: | ChEMBL_305334 |
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| Residue: | 54 |
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| Sequence: | STWVLLGGVLAALAAYCLSVGCVVIVGYIELGGKPALVPDKEVCYQQYDEMEEC
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| Component 2 |
| Name: | Genome polyprotein |
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| Synonyms: | Hepatitis C virus NS3 protease/helicase | Hepatitis C virus serine protease, NS3/NS4A |
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| Type: | Protein |
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| Mol. Mass.: | 67067.41 |
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| Organism: | Hepatitis C virus |
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| Description: | A3EZI9 |
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| Residue: | 631 |
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| Sequence: | APITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTAAQTFLATCINGVCWTVYHGAG
TRTIASSKGPVIQMYTNVDQDLVGWPAPQGARSLTPCTCGSSDLYLVTRHADVIPVRRRG
DGRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVCTRGVAKAVDFIPVEGLETTMR
SPVFSDNSSPPAVPQSYQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGA
YMSKAHGIDPNIRTGVRTITTGSPITYSTYGKFLADGGCSGGAYDIIICDECHSTDATSI
LGIGTVLDQAETAGARLTVLATATPPGSVTVPHPNIEEVALSTTGEIPFYGKAIPLEAIK
GGRHLIFCHSKKKCDELAAKLVALGVNAVAYYRGLDVSVIPASGDVVVVATDALMTGFTG
DFDSVIDCNTCVTQTVDFSLDPTFTIETTTLPQDAVSRTQRRGRTGRGKPGIYRFVTPGE
RPSGMFDSSVLCECYDAGCAWYELTPAETTVRLRAYMNTPGLPVCQDHLEFWEGVFTGLT
HIDAHFLSQTKQSGENLPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHGPTPLLY
RLGAVQNEITLTHPITKYIMTCMSADLEVVT
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| BDBM50287594 |
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| n/a |
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| Name | BDBM50287594 |
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| Synonyms: | Asunaprevir | BMS 650032 | BMS-650032 |
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| Type | Small organic molecule |
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| Emp. Form. | C35H46ClN5O9S |
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| Mol. Mass. | 748.286 |
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| SMILES | COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12 |r| |
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| Structure | 
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