| 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 | 0.034±0.079 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_BCHK4 | pp1ab | rep |
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| Type: | Protein |
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| Mol. Mass.: | 795222.79 |
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| Organism: | BtCoV |
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| Description: | P0C6W3 |
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| Residue: | 7119 |
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| Sequence: | MLSKASVTTQGARGKYRAELYNEKRSDHVACTVPLCDTDDMACKLTPWFEDGETAFNQVS
SILKEKGKILFVPMHMQRAMKFLPGPRVYLVERLTGGMLSKHFLVNQLAYKDQVGAAMMR
TTLNAKPLGMFFPYDSSLETGEYTFLLRKNGLGGQLFRERPWDRKETPYVEILDDLEADP
TGKYSQNLLKKLIGGDCIPIDQYMCGKNGKPIADYAKIVAKEGLTTLADIEVDVKSRMDS
DRFIVLNKKLYRVVWNVTRRNVPYPKQTAFTIVSVVQCDDKDSVPEHTFTIGSQILMVSP
LKATNNKNFNLKQRLLYTFYGKDAVQQPGYIYHSAYVDCNACGRGTWCTGNAIQGFACDC
GANYSANDVDLQSSGLVPRNALFLANCPCANNGACSHSAAQVYNILDGKACVEVGGKSFT
LTFGGVVYAYMGCCDGTMYFVPRAKSCVSRIGDAIFTGCTGTWDKVVETANLFLEKAQRS
LNFCQQFALTEVVLAILSGTTSTFEELRDLCHNASYEKVRDHLVNHGFVVTIGDYIRDAI
NIGANGVCNATINAPFIAFTGLGESFKKVSAIPWKICSNLKSALDYYSSNIMFRVFPYDI
PCDVSNFVELLLDCGKLTVATSYFVLRYLDEKFDTVLGTVSSACQTALSSFLNACVAASR
ATAGFINDMFKLFKVLMHKLYVYTSCGYVAVAEHSSKIVQQVLDIMSKAMKLLHTNVSWA
GTKLSAIIYEGREALLFNSGTYFCLSTKAKTLQGQMNLVLPGDYNKKTLGILDPVPNADT
IDVNANSTVVDVVHGQLEPTNEHGPSMIVGNYVLVSDKLFVRTEDEEFYPLCTNGKVVST
LFRLKGGMPSKKVTFGDVNTVEVTAYRSVSITYDIHPVLDALLSSSKLATFTVEKDLLVE
DFVDVIKDEVLTLLTPLLRGYDIDGFDVEDFIDVPCYVYNQDGDCAWSSNMTFSINPVED
VEEVEEFIEDDYLSDELPIADDEEAWARAVEEVMPLDDILVAEIELEEDPPLETALESVE
AEVVETAEAQEPSVESIDSTPSTSTVVGENDLSVKPMSRVAETDDVLELETAVVGGPVSD
VTAIVTNDIVSVEQAQQCGVSSLPIQDEASENQVHQVSDLQGNELLCSETKVEIVQPRQD
LKPRRSRKSKVDLSKYKHTVINNSVTLVLGDAIQIASLLPKCILVNAANRHLKHGGGIAG
VINKASGGDVQEESDEYISNNGPLHVGDSVLLKGHGLADAILHVVGPDARNNEDAALLKR
CYKAFNKHTIVVTPLISAGIFSVDPKVSFEYLLANVTTTTYVVVNNEDIYNTLATPSKPD
GLVYSFEGWRGTVRTAKNYGFTCFICTEYSANVKFLRTKGVDTTKKIQTVDGVSYYLYSA
RDALTDVIAAANGCSGICAMPFGYVTHGLDLAQSGNYVRQVKVPYVCLLASKEQIPIMNS
DVAIQTPETAFINNVTSNGGYHSWHLVSGDLIVKDVCYKKLLHWSGQTICYADNKFYVVK
NDVALPFSDLEACRAYLTSRAAQQVNIEVLVTIDGVNFRTVILNDTTTFRKQLGATFYKG
VDISDAFPTVKMGGESLFVADNLSESEKVVLKEYYGTSDVTFLQRYYSLQPLVQQWKFVV
HDGVKSLKLSNYNCYINATIMMIDMLHDIKFVVPALQNAYLRYKGGDPYDFLALIMAYGD
CTFDNPDDEAKLLHTLLAKAELTVSAKMVWREWCTVCGIRDIEYTGMRACVYAGVNSMEE
LQSVFNETCVCGSVKHRQLVEHSAPWLLVSGLNEVKVSTSTDPIYRAFNVFQGVETSVGH
YVHIRVKDGLFYKYDSGSLTKTSDMKCKMTSVWYPTVRYTADCNVVVYDLDGVTKVEVNP
DLSNYYMKDGKYYTSKPTIKYSPATILPGSVYSNSCLVGVDGTPGSDTISKFFNDLLGFD
ETKPISKKLTYSLLPNEDGDVLLSEFSNYNPVYKKGVMLKGKPILWVNNGVCDSALNKPN
RASLRQLYDVAPIVLDNKYTVLQDNTSQLVEHNVPVVDDVPITTRKLIEVKCKGLNKPFV
KGNFSFVNDPNGVTVVDTLGLTELRALYVDINTRYIVLRDNNWSSLFKLHTVESGDLQIV
AAGGSVTRRARVLLGASSLFASFAKITVTATTAACKTAGRGFCKFVVNYGVLQNMFVFLK
MLFFLPFNYLWPKKQPTVDIGVSGLRTAGIVTTNIVKQCGTAAYYMLLGKFKRVDWKATL
RLFLLLCTTILLLSSIYHLVLFNQVLSSDVMLEDATGILAIYKEVRSYLGIRTLCDGLVV
EYRNTSFDVMEFCSNRSVLCQWCLIGQDSLTRYSALQMLQTHITSYVLNIDWIWFALEFF
LAYVLYTSSFNVLLLVVTAQYFFAYTSAFVNWRAYNYIVSGLFFLVTHIPLHGLVRVYNF
LACLWFLRKFYSHVINGCKDTACLLCYKRNRLTRVEASTIVCGTKRTFYIAANGGTSYCC
KHNWNCVECDTAGVGNTFICTEVANDLTTTLRRLIKPTDQSHYYVDSVVVKDAVVELHYN
RDGSSCYERYPLCYFTNLEKLKFKEVCKTPTGIPEHNFLIYDTNDRGQENLARSACVYYS
QVLCKPMLLVDVNLVTTVGDSREIAIKMLDSFINSFISLFSVSRDKLEKLINTARDCVRR
GDDFQNVLKTFTDAARGHAGVESDVETTMVVDALQYAHKNDIQLTTECYNNYVPGYIKPD
SINTLDLGCLIDLKAASVNQTSMRNANGACVWNSGDYMKLSDSFKRQIRIACRKCNIPFR
LTTSKLRAADNILSVKFSATKIVGGAPSWLLRVRDLTVKGYCILTLFVFTVAVLSWFCLP
SYSIATVNFNDDRILTYKVIENGIVRDIAPNDVCFANKYGHFSKWFNENHGGVYRNSMDC
PITIAVIAGVAGARVANVPANLAWVGKQIVLFVSRVFANTNVCFTPINEIPYDTFSDSGC
VLSSECTLFRDAEGNLNPFCYDPTVLPGASSYADMKPHVRYDMYDSDMYIKFPEVIVEST
LRITKTLATQYCRFGSCEESAAGVCISTNGSWALYNQNYSTRPGIYCGDDYFDIVRRLAI
SLFQPVTYFQLSTSLAMGLVLCVFLTAAFYYINKVKRALADYTQCAVVAVVAALLNSLCL
CFIVANPLLVAPYTAMYYYATFYLTGEPAFIMHISWYVMFGAVVPIWMLASYTVGVMLRH
LFWVLAYFSKKHVDVFTDGKLNCSFQDAASNIFVIGKDTYVALRNAITQDSFVRYLSLFN
KYKYYSGAMDTASYREACAAHLCKALQTYSETGSDILYQPPNCSVTSSVLQSGLVKMSAP
SGAVENCIVQVTCGSMTLNGLWLDNTVWCPRHIMCPADQLTDPNYDALLISKTNHSFIVQ
KHIGAQANLRVVAHSMVGVLLKLTVDVANPSTPAYTFSTVKPGASFSVLACYNGKPTGVF
TVNLRHNSTIKGSFLCGSCGSVGYTENGGVINFVYMHQMELSNGTHTGSSFDGVMYGAFE
DKQTHQLQLTDKYCTINVVAWLYAAVLNGCKWFVKPTRVGIVTYNEWALSNQFTEFVGTQ
SIDMLAHRTGVSVEQMLAAIQSLHAGFQGKTILGQSTLEDEFTPDDVNMQVMGVVMQSGV
KRISYGFIHWLISTFVLAYVSVMQLTKFTMWTYLFETIPTQMTPLLLGFMACVMFTVKHK
HTFMSLFLLPVALCLTYANIVYEPQTLISSTLIAVANWLTPTSVYMRTTHFDFGLYISLS
FVLAIIVRRLYRPSMSNLALALCSGVMWFYTYVIGDHSSPITYLMFITTLTSDYTITVFA
TVNLAKFISGLVFFYAPHLGFILPEVKLVLLIYLGLGYMCTMYFGVFSLLNLKLRVPLGV
YDYSVSTQEFRFLTGNGLHAPRNSWEALILNFKLLGIGGTPCIKVATVQSKLTDLKCTSV
VLLTVLQQLHLESNSKAWSYCVKLHNEILAAVDPTEAFERFVCLFATLMSFSANVDLDAL
ANDLFENSSVLQATLTEFSHLATYAELETAQSSYQKALNSGDASPQVLKALQKAVNVAKN
AYEKDKAVARKLERMAEQAMTSMYKQARAEDKKAKIVSAMQTMLFGMIKKLDNDVLNGVI
ANARNGCVPLSIVPLCASNKLRVVIPDISVWNKVVNWPSVSYAGSLWDITVINNVDNEVV
KPTDVVETNESLTWPLVIECSRSSSSAVKLQNNEIHPKGLKTMVITAGVDQVNCNSSAVA
YYEPVQGHRMVMGLLSENAHLKWAKVEGKDGFINIELQPPCKFLIAGPKGPEIRYLYFVK
NLNNLHRGQLLGHIAATVRLQAGANTEFASNSTVLTLVAFAVDPAKAYLDYVGSGGTPLS
NYVKMLAPKTGTGVAISVKPEATADQETYGGASVCLYCRAHIEHPDVSGVCKYKTRFVQI
PAHVRDPVGFLLKNVPCNVCQYWVGYGCNCDALRNNTVPQSKDTNFLNRVRGSSVNARLE
PCSSGLTTDVVYRAFDICNFKARVAGIGKYYKTNTCRFVQVDDEGHKLDSYFIVKRHTMS
NYELEKRCYDLLKDCDAVAIHDFFIFDVDKTKTPHIVRQSLTEYTMMDLVYALRHFDQNN
CEVLKSILVKYGCCEQSYFDNKLWFDFVENPSVIGVYHKLGERIRQAMLNTVKMCDHMVK
SGLVGVLTLDNQDLNGKWYDFGDFVITQPGAGVAIVDSYYSYLMPVLSMTNCLAAETHKD
CDFNKPLIEWPLLEYDYTDYKIGLFNKYFKYWDQTYHPNCVNCSDDRCILHCANFNVLFS
MVLPNTSFGPIVRKIFVDGVPFIVSCGYHYKELGLVMNMDFNIHRHRLALKELMMYAADP
AMHIASASALWDLRTPCFSVAALTTGLTFQTVRPGNFNKDFYDFVVSRGFFKEGSSVTLK
HFFFAQDGHAAITDYSYYAYNLPTMVDIKQMLFCMEVVDKYFDIYDGGCLNASEVIVNNL
DKSAGHPFNKFGKARVYYESMSYQEQDELFAVTKRNVLPTITQMNLKYAISAKNRARTVA
GVSILSTMTNRQYHQKMLKSMAATRGATCVIGTTKFYGGWDFMLKTLYKDVESPHLMGWD
YPKCDRAMPNMCRILASLILARKHSTCCTNSDRFYRLANECAQVLSEYVLCGGGYYVKPG
GTSSGDATTAYANSVFNILQATTANVSALMSANGNTIIDREIKDMQFDLYINVYRKVVPD
PKFVDKYYAFLNKHFSMMILSDDGVVCYNSDYAAKGYVASIQNFKETLYYQNNVFMSEAK
CWVETNLEKGPHEFCSQHTLYIKDGDDGYFLPYPDPSRILSAGCFVDDIVKTDGTVMMER
YVSLAIDAYPLTKHDDTEYQNVFWVYLQYIEKLYKDLTGHMLDSYSVMLCGDDSAKFWEE
GFYRDLYSSPTTLQAVGSCVVCHSQTSLRCGTCIRRPFLCCKCCYDHVIATPHKMVLSVS
PYVCNAPGCDVSDVTKLYLGGMSYYCNDHRPVCSFPLCANGLVFGLYKNMCTGSSSIMEF
NRLATCDWSDSGDYTLANTTTEPLKLFAAETLRATEEASKQSYAIATIKEIVGERELILV
WEVGKSKPPLNRNYVFTGYHLTKNSKVQLGEYVFERIDYSDAVSYKSSTTYKLAVGDIFV
LTSHSVATLSAPTIVNQERYLKITGIYPTITVPEEFANHVVNFQKAGFSKYVTVQGPPGT
GKSHFAIGLAIYYPTARIVYTACSHAAVDALCEKAFKYLNIAKCSRIIPAKARVECYDRF
KVNDTNSQYLFSTVNALPEISVDILVVDEVSMCTNYDLSIINSRVKAKHIVYVGDPAQLP
APRTLLIRGTLEPENFNSVTRLMCNLGPDIFLSVCYRCPKEIVSTVSALVYNNKLSAKKD
ASGQCFKILFKGSVTHDASSAINRPQLNFVKTFIAANPNWSKAVFISPYNSQNAVARSML
GLTTQTVDSSQGSEYPYVIFCQTADTAHANNLNRFNVAVTRAQKGILCVMTSQVLFDSLE
FAELSLNNYKLQSQIVTGLFKDCSREDTGLPPAYAPTYLSVDAKYKTTDELCVNLNITPN
VTYSRVISRMGFKLDATIPGYPKLFITRDEAIRQVRSWVGFDVEGAHASRNACGTNVPLQ
LGFSTGVNFVVQPVGVVDTEWGSMLTTISARPPPGEQFKHLVPLMNKGATWPIVRRRIVQ
MLSDTLDKLSDYCTFVCWAHGFELTSASYFCKIGKEQRCSMCSRRASTFSSPLQSYACWS
HSSGYDYVYNPFFVDVQQWGYVGNLATNHDRYCGIHAGAHVASSDAIMTRCLAIYDCFIE
RVDWDVTYPYISHEQKLNSCCRTVERNVVRSAVLSGKFEKIYDIGNPKGIAIISEPVEWH
FYDAQPLSNKVKKLFYTDDVSKQFEDGLCLFWNCNVSKYPSNAVVCRFDTRVHSEFNLPG
CNGGSLYVNKHAFHTPAYDINAFRDLKPLPFFYYSTTPCEVHGSGNMLEDIDYVPLKSAV
CITACNLGGAVCRKHAAEYRDYMEAYNIVSAAGFRLWVYKTFDIYNLWSTFVKVQGLENI
AFNVIKQGHFTGVDGELPVAVVNDKIFTKNGTDDVCIFKNETALPTNVAFELYAKRAVRS
HPDLNLLRNLEVDVCYNFVLWDYDRNNIYGTTTIGVCKYTDIDVNPNLNMCFDIRDKGSL
ERFMSMPNGVLISDRKIKNYPCISGPKHAYFNGAILRNIDAKQPVIFYLYKKVNNEFVSF
SDTFYTCGRTVGDFTVLTPMEEDFLVLDSDVFIKKYGLEDYAFEHVVYGDFSHTTLGGLH
LLIGLYKKMREGHILMEEMLKDRATVHNYFITDSNTASYKAVCSVIDLRLDDFVTIIKEM
DLDVVSKVVKVPIDLTMIEFMLWCRDGKVQTFYPRLQATNDWKPGLTMPSLFKVQQMNLE
PCLLANYKQSIPMPNGVHMNVAKYMQLCQYLNTCTLAVPANMRVIHFGAGCEKGVAPGTS
VLRQWLPLDAVLIDNDLNEFVSDADITIFGDCVTVHVGQQVDLLISDMYDPCTKAVGEVN
QTKALFFVYLCNFIKNNLALGGSVAIKITEHSWSADLYKIMGRFAYWTVFCTNANASSSE
GFLIGINFLGELKEEIDGNVMHANYIFWRNSTPMNLSTYSLFDLSRFPLKLKGTPVLQLK
ESQINELVISLLSQGKLLIRDNDTLNVSTDVLVNFRKRL
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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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