| Reaction Details |
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 | Report a problem with these data |
| Target | Replicase polyprotein 1ab |
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| Ligand | BDBM420298 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | FRET protease activity assay |
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| Ki | 0.033±0.12 nM |
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| Citation |  Boras, B; Jones, RM; Anson, BJ; Arenson, D; Aschenbrenner, L; Bakowski, MA; Beutler, N; Binder, J; Chen, E; Eng, H; Hammond, J; Hoffman, R; Kadar, EP; Kania, R; Kimoto, E; Kirkpatrick, MG; Lanyon, L; Lendy, EK; Lillis, JR; Luthra, SA; Ma, C; Noell, S; Obach, RS; O Brien, MN; O Connor, R; Ogilvie, K; Owen, D; Pettersson, M; Reese, MR; Rogers, T; Rossulek, MI; Sathish, JG; Steppan, C; Ticehurst, M; Updyke, LW; Zhu, Y; Wang, J; Chatterjee, AK; Mesecar, AD; Anderson, AS; Allerton, C Discovery of a Novel Inhibitor of Coronavirus 3CL Protease as a Clinical Candidate for the Potential Treatment of COVID-19. bioRxiv0:0 (2020) [PubMed] Article |
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| More Info.: | Get all data from this article, Assay Method |
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| Replicase polyprotein 1ab |
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| Name: | Replicase polyprotein 1ab |
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| Synonyms: | ORF1ab polyprotein | R1AB_BCHK5 | pp1ab | rep |
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| Type: | Protein |
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| Mol. Mass.: | 799837.52 |
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| Organism: | BtCoV |
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| Description: | P0C6W4 |
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| Residue: | 7181 |
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| Sequence: | MSFVAGVAPQGARGKYRAELNTEKRTDHVSLKASLCDAGDLVLKISPWFMDGESAYKHVS
EQLSKGSKLLFVPQTLKGFIRHLPGPRVYLVERLTGGTYSDPFMVNQLAYQNAAGEGVIG
TTLQGKRVGMFFPFDADLVTGEFQFLLRKKGFGGNRFRDAPWDYNWTPYSDLMDALEADP
CGKYSQSLLKKLVGGDFTPIDQYMCGKNGKPIAEFAALMASEGITKLADVEAEVKSRTDS
DRYIVFKNKLYRIVWNVQRKDVAYSKQSAFTMNSIVQLDTMEDVPRHSFTIGSEIQVIAP
STAVQANGHLNLKQRLLYAFYGKQAVSEPNYIYHSAYVDCTSCGKGSWLTGNAVQGFACD
CGAHYCANDVDLQSSGLVRKNAVLLTTCPCNKDGECKHTLPQLVSMMTDKCDVEVVGKTF
ILTYGGVIYAYMGCSGGTMHFIPRAKSCVSKIGDAIFTGCTGTWSKVCETANLFLERAQH
AINFVNEFVLTETVVALLSGTTSSIEELRDLCRNATFEKVRDYLTPRGWIVTMGSYIEGV
INVGAAGVCNAALNAPFIVLSGLGESFKKVAATPWKLCSSLRETLDHYADSITYRVFPYD
IPCDVTDYTALLLDCAVLTGASAYFVARYVDEKVEQLTNLVFSSCQSAVAAFVQACMSTY
KATAKFISDMFTLIKVVSERLYVYTSVGFVVVGDYSSQLLKQFMHILSKAMQLLHTTVSW
AGSKLPSVVYNGRDSLVFPSGTYYCVSTQGRSLQDQFDLVIPGDLSKKQIGILEPTPNST
TVDKKINTNVVEVVVGQLEPTKEHSPELVVGDYVIISNKIFVRSVEDSETVFYPLCTDGK
IVPTLFRLKGGAPPKGVKFGGEQTKEITAVRSVSVDYDVHPVLDALLAGSELATFTVEKD
LPVKDFVDVVKDEVIELLSKLLRGYNVDGFDLEDFADTPCYVYNAEGDLAWSSTMTFSVN
PVEEVEEECDDDYVEDEYLSEEMLVEEDENSWAAAVEAVIPMEDVQLDTLVAEIDVSEPA
DDVAEQASTEEVEVPSACVLEASQVANAAEVESCEAEVSSSIPLHEDANAAKANDCAEGM
PALDSTETVSKLSVDTPVGDVTQDDATSSNATVISEDVHTATHSKGLVAVPEVVPEKALG
TSVERMRSTSEWTVVETSLKQETAVIVKNDSSAKPQRVKKPKAENPLKNFKHIVLNNDVT
LVFGDAIAVARATEDCILVNAANTHLKHGGGIAAAIDRASGGLVQAESDDYVNFYGPLNV
GDSTLLKGHGLATGILHVVGPDARANQDIQLLKRCYKAFNKYPLVVSPLISAGIFCVEPR
VSLEYLLSVVHTKTYVVVNSEKVYNDLAAPKPPTGLTYSHEGWRGIIRNAKSFGFTCFIC
TDQSANAKLLKGRGVDLTKKTQTVDGVKYYLYSSKDPLTDIITAANACKGICAMPIGYVT
HGLDLAQAGQQVKKITVPYVCLLASKDQVPILNSDVAVQTPEQSFINTVIANGGYHCWHL
VTGELIVKGVSYRKLLNWSDQTICYADNKFYVVKGQIALPFDSLEKCRTYLTSRAAQQKN
VDVLVTIDGVNFRTVVLNNTTTYRVQLGSVFYKGSDISDTIPTEKMSGEAVYLADNLSEA
EKAVLSEVYGTADTAFLHRYYSLLALVKKWKYTVHDGVKSLKLNSNNCYVNVTMLMLDML
KEIKFIVPALQAAYLKHKGGDSTEFIALIMAYGDCTYGEPDDASRLLHTILSKAELTTQA
KMVWRQWCNVCGVQDTTTTGLKACIYVGMNSLDELHATHEECCQCGDVRKRQLVEHNAPW
LLLSGLNEAKVMTPTSQSAGPDYTAFNVFQGVETSVGHYLHVRVKDNLLYKYDSGSLSKT
SDMKCKMTDVYYPKQRYSADCNVVVYSLDGNTWADVDPDLSAFYMKDGKYFTKKPVIEYS
PATILSGSVYTNSCLVGHDGTIGSDAISSSFNNLLGFDNSKPVSKKLTYSFFPDFEGDVI
LTEYSTYDPIYKNGAMLHGKPILWVNNSKFDSALNKFNRATLRQVYDIAPVTLENKYTVL
QDNQIQQVEVEAPKEDAKPQSPVQVAEDIDNKLPIIKCKGLKKPFVKDGYSFVNDPQGVN
VIDTLGIDDLRALYVDRNLRLIVLKENNWSALFNIHTVEKGDLSVIAASGSITRRVKILL
GASSLFAQFASVTVNVTTAMGKALGRMTRNVITNTGIIGQGFALLKMLLILPFTFWKSKN
QSTVKVEVGALRTAGIVTTNVVKQCASAAYDVLVVKFKRIDWKSTLRLLFLICTTGLLLS
SLYYLFLFHQVLTSDVMLDGAEGMLATYRELRSYLGIHSLCDGMVEAYRNVSYDVNDFCS
NRSALCNWCLIGQDSLTRYSAFQMIQTHVTSYVINIDWVWFVMEFALAYVLYTSTFNVLL
LVVSSQYFFSYTGAFVNWRSYNYLVSGYFFCVTHIPLLGLVRIYNFLACLWFLRRFYNHV
INGCKDTACLLCYKRNRLTRVEASTVVCGSKRTFYIVANGGTSFCCRHNWNCVDCDTAGI
GNTFICEEVANDLTTSLRRLVKPTDKSHYYVESVTVKDSVVQLHYSREGASCYERYPLCY
FTNLDKLKFKEVCKTPTGIPEHNFLIYDSSDRGQENLARSACVYYSQVLSKPMLLVDSNM
VTTVGDSREIASKMLDSYVNSFISLFGVNRDKLDKLVATARDCVKRGDDFQTVIKTFTDA
ARGPAGVESDVETSSIVDALQYAYKHDLQLTTEGFNNYVPSYIKPDSVATADLGCLIDLN
AASVNQTSIRNANGACIWNSSDYMKLSDSLKRQIRIACRKCNIPFRLTTSRLRSADNILS
VKFSATKLSGGAPKWLLKLRDFTWKSYCVVTLVVFAMAVLSYLCLPAFNMSQVSFHEDRI
LTYKVVENGIIRDITPSDTCFANKYQSFSKWFNEHYGGLFNNDISCPVTVAVIAGVAGAR
VPNLPANVAWVGRQIVLFVSRVFASSNNVCYTPTAEIPYERFSDSGCVLASECTLFRDAE
GKINPYCYDPTVLPGASAYDQMKPHVRYDMYDSDMYIKFPEVVFESTLRITKTLATRYCR
FGSCEDANEGVCITTNGSWAIYNDHYANKPGVYCGDNYFDIVRRLGLSLFQPVTYFQLST
SLALGVMLCIFLTIAFYYVNKVKRALADYTQCAVVAVAAALLNSLCLCFVVSNPLLVLPY
TALYYYATFYLTGEPAFVMHVSWFVMFGTVVPIWMVFAYIVGVCLRHLLWVMAYFSKKHV
EVFTDGKLNCSFQDAAANIFVINKDTYVALRNSITQDSYNRYLSMFNKYKYYSGAMDTAS
YREASAAHLCKALQVYSETGSDVLFQPPNCSVTSSVLQSGLVKMAAPSGVVENCMVQVTC
GSMTLNGLWLDNYVWCPRHVMCPADQLSDPNYDALLVSKTNLSFIVQKNVGAPANLRVVG
HTMVGTLLKLTVESANPQTPAYTFTTVKPGASFSVLACYNGRPTGVFMVNMRQNSTIKGS
FLCGSCGSVGYTQEGNVINFCYMHQMELSNGTHTGCAFDGVMYGAFEDRQVHQVQLSDKY
CTINIVAWLYAAILNGCNWFVKPNKTGIATFNEWAMSNQFTEFIGTQSVDMLAHKTGVSV
EQLLYAIQTLHKGFQGKTILGNSMLEDEFTPDDVNMQVMGVVMQSGVKRISYGLVHWLFT
TLLLAYVATLQLTKFTIWNYLFEVIPLQLTPLVLCVMACVMLTVKHKHTFLTLFLLPTAI
CLTYANIVYEPQTPVSSALIAVANWLNPASVYMRTTHTDLGVYLSLCFALAVVVRRLYRP
NASNLALALGSAMVWFYTYTTGDCSSPLTYLMFLTTLTSDYTVTVFLAVNVAKFFARVVF
LYAPHAGFIFPEVKLVLLMYLAVGYFCTVYFGVFSLLNLKLRVPLGVYDYTVSTQEFRYL
TGNGLHAPRNSWEALRLNMKLIGIGGTPCIKIASVQSKLTDLKCTSVVLLSVLQQLHLEA
NSKAWAHCVKLHNDILAATDPTEAFDNFVCLFATLMSFSANVDLEALASDLLDHPSVLQA
TLSEFSHLASYAELEAAQSSYQKALNSGDASPQVLKALQKAVNIAKNAYEKDKAVARKLE
RMAEQAMTSMYKQARAEDKKAKIVSAMQTMLFGMIKKLDNDVLNGVISNARNGCVPLSVV
PLCASNKLRVVIPDITIWNKVVTWPSLSYAGALWDISLINNVDGEVVKSSDVTETNESLT
WPLVLECTRAASSAVTLQNNEIRPSGLKTMVVSAGIDHANCNTSSLAYYEPVEGRKMLMG
ILSENAHLKWAKVEGRDGFVNIELQPPCKFLIAGPKGPEVRYLYFVKNLNNLHRGQLLGH
IAATVRLQAGSNTEFAINSSVLSAVTFSVDPGKAYLDFVNAGGAPLTNCVKMLTPKTGTG
IAVSVKPEANADQDTYGGASVCLYCRAHIEHPDVTGVCKFKGKFVQVPLHIRDPVGFCLQ
NTPCNVCQFWIGHGCNCDALRGTTIPQSKDSNFLNRVRGSIVNARIEPCASGLTTDVVFR
AFDICNYKAKVAGIGKYYKTNTCRFVEVDDEGHRLDSFFVVKRHTMENYELEKRCYDLVK
DCDAVAVHDFFIFDVDKVKTPHIVRQRLTEYTMMDLVYALRHFDQNNCEVLKSILVKYGC
CDASYFDNKLWFDFVENPNVISVYHKLGERIRQAVLNTVKFCDQMVKSGLVGVLTLDNQD
LNGKWYDFGDFVITQPGAGVAIVDSYYSYLMPVLSMTNCLAAETHRDCDLTKPLIEWPLL
EYDYTDYKIGLFEKYFKWDQQYHPNCVNCTDDRCVLHCANFNVLFSMTLPGTSFGPIVRK
IFVDGVPFVISCGYHYKELGLVMNMDVSLHRHRLSLKELMMYAADPAMHIASASALWDLR
TPCFSVAALTTGLTFQTVRPGNFNKDFYDFVVSKGFFKEGSSVTLRHFFFAQDGHAAITD
YSYYAYNLPTMCDIKQMLFCMEVVDRYFEIYDGGCLNASEVIVNNLDKSAGHPFNKFGKA
RVYYESLSYQEQDELFAMTKRNVLPTITQMNLKYAISAKNRARTVAGVSILSTMTNRQYH
QKMLKSMAATRGSTCVIGTTKFYGGWDFMLKTLYKDVDNPHLMGWDYPKCDRAMPNMCRI
FASLILARKHSTCCTNTDRFYRLANECAQVLSEYVLCGGGYYVKPGGTSSGDATTAYANS
VFNILQATTANVSALMGANGNTIVDEEVKDMQFELYVNVYRKSQPDPKFVDRYYAFLNKH
FSMMILSDDGVVCYNSDYATKGYIASIQNFKETLYYQNNVFMSEAKCWVETDLKKGPHEF
CSQHTLFIKDGDDGYFLPYPDPSRILSAGCFVDDIVKTDGTLMVERFVSLAIDAYPLTKH
DDPEYQNVFWVYLQYIEKLYKDLTGHMLDSYSVMLCGDNSAKFWEESFYRDLYTAPTTLQ
AVGSCVVCHSQTSLRCGTCIRRPFLCCKCCYDHVIATPHKMVLSVSPYVCNAPGCDVADV
TKLYLGGMSYFCIDHRPVCSFPLCANGLVFGLYKNMCTGSPSVTEFNRLATCDWTESGDY
TLANTTTEPLKLFAAETLRATEEASKQSYAIATIKEIVGERELLLVWEAGKAKPPLNRNY
VFTGYHITKNSKVQLGEYVFERIDYSDAVSYKSSTTYKLAVGDIFVLTSHSVATLQAPTI
VNQERYVKITGLYPTLTVPEEFANHVANFQKAGFSKFVTVQGPPGTGKSHFAIGLAIYYP
TARVVYTACSHAAVDALCEKAFKYLNIAKCSRIIPAKARVECYDQFKVNETNSQYLFSTI
NALPETSADILVVDEVSMCTNYDLSVINARIKAKHIVYVGDPAQLPAPRTLLTRGTLEPE
NFNSVTRLMCNLGPDIFLSVCYRCPEEIVNTVSALVYNNKLVAKKPASGQCFKILYKGSV
THDASSAINRPQLNFVKSFIAANPNWSKAVFISPYNSQNAVARSVLGLTTQTVDSSQGSE
YPYVIFCQTADTAHANNINRFNVAVTRAQKGILCVMTSQALFDSLEFAEVSLNNYKLQSQ
IVTGLYKDCSRESSGLHPAYAPTYVSVDDKYKTSDELCVNLNVPANVPYSRVISRMGFKL
DASIPNYPKLFITRDEAIRQVRSWIGFDVEGAHASRNACGTNVPLQLGFSTGVNFVVQPV
GVVDTEWGSMLTSIAARPPPGEQFKHLVPLMNKGAAWPIVRRRIVQMLSDTLDKLSDYCT
FVCWAHGFELTSASYFCKIGKEQRCCMCNRRASTYSSPLHSYACWSHSSGYDYVYNPFFV
DVQQWGYIGNLATNHDRYCSVHQGAHVASNDAVMTRCLAIHDCFIERVEWDITYPYISHE
KRLNSCCRAVERNVVRAALLAGRFERVYDIGNPKGIPIVDDPVVDWHYYDAQPLSKKVQQ
LFYTEDCAKNFSDGLCLFWNCNVPRYPNNAIVCRFDTRVHSEFNLPGCDGGSLYVNKHAF
HTPAYDASAFRDLKPLPFFYYSTTPCEVHGNGNMLEDIDYVPLKSAVCITACNLGGAVCR
KHAAEYRDYMEAYNLVSASGFRLWCYKTFDVYNLWSTFTKIQGLENIAYNVIKQGHFTGV
EGELPVAVVNDKIYTKSDVNDVCIFENKTTLPTNIAFELYAKRAVRSHPDFNLLRNLEVD
VCYKFVLWDYERSNIYGSATIGVCKYTDIDVNSALNICFDIRDNGSLERFMSLPNGILIS
DRKVKNYPCIVSSNYAYFNGTLIRDNTGNSQSSDGEVKQPVTFYIYKKVNNEFVQFTDTY
YTLGRTVSDFTPVSEMEKDFLALDSDVFIKKYKLEAYAFEHVVYGDFSRTTLGGLHLLIG
LYKKHQEGHIIMEEMLKERATVHNYFVTESNTASFKAVCSVIDLKLDDFVDIIKAMDLSV
VSKVVKIPIDLTMIEFMLWCKDGQVQTFYPRLQAINDWKPGLAMPSLFKVQNSNLEPCML
PNYKQSIPMPQGVHMNIAKYMQLCQYLNTCTIAVPANMRVMHFGAGSDKGVAPGSSVLRQ
WLPTDAILIDNDLNEYVSDADITLFGDCVTVRVGQQVDLLISDMYDPSTKVVGETNEAKA
LFFVYLCNFIKNNLALGGSVAIKITEHSWSAELYELMGRFAWWTVFCTNANASSSEGFLI
GINYLGELKEVIDGNVMHANYIFWRNTTLMNLSTYSLFDLSRFPLKLKGTPVLQLKESQI
NELVISLLSQGKLIIRDNDTLSVSTDVLVNFYRKPHKRSKC
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| BDBM420298 |
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| n/a |
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| Name | BDBM420298 |
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| Synonyms: | CVD-0006356 | PF-00835231 | PF-0835231 | US11524940, Compound 741 | US11753373, Compound A-5-d | WO2005113580-Ex-02 | WO2021205298, Compound 1 | cmdc.202100576, 6b |
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| Type | Small organic molecule |
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| Emp. Form. | C24H32N4O6 |
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| Mol. Mass. | 472.5341 |
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| SMILES | COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO |
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| Structure | 
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