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Target
Replicase polyprotein 1ab
Ligand
BDBM420981
Substrate
n/a
Meas. Tech.
IC50 Determination
IC50
2100±200 nM
Citation
 St. John, SE; Mesecar, AD Broad-spectrum non-covalent coronavirus protease inhibitors US Patent  US9975885 Publication Date 5/22/2018 
Target
Name:
Replicase polyprotein 1ab
Synonyms:
ORF1ab polyprotein | R1AB_BCHK4 | pp1ab | rep
Type:
Protein
Mol. Mass.:
795222.79
Organism:
BtCoV
Description:
P0C6W3
Residue:
7119
Sequence:
MLSKASVTTQGARGKYRAELYNEKRSDHVACTVPLCDTDDMACKLTPWFEDGETAFNQVSSILKEKGKILFVPMHMQRAMKFLPGPRVYLVERLTGGMLSKHFLVNQLAYKDQVGAAMMRTTLNAKPLGMFFPYDSSLETGEYTFLLRKNGLGGQLFRERPWDRKETPYVEILDDLEADPTGKYSQNLLKKLIGGDCIPIDQYMCGKNGKPIADYAKIVAKEGLTTLADIEVDVKSRMDSDRFIVLNKKLYRVVWNVTRRNVPYPKQTAFTIVSVVQCDDKDSVPEHTFTIGSQILMVSPLKATNNKNFNLKQRLLYTFYGKDAVQQPGYIYHSAYVDCNACGRGTWCTGNAIQGFACDCGANYSANDVDLQSSGLVPRNALFLANCPCANNGACSHSAAQVYNILDGKACVEVGGKSFTLTFGGVVYAYMGCCDGTMYFVPRAKSCVSRIGDAIFTGCTGTWDKVVETANLFLEKAQRSLNFCQQFALTEVVLAILSGTTSTFEELRDLCHNASYEKVRDHLVNHGFVVTIGDYIRDAINIGANGVCNATINAPFIAFTGLGESFKKVSAIPWKICSNLKSALDYYSSNIMFRVFPYDIPCDVSNFVELLLDCGKLTVATSYFVLRYLDEKFDTVLGTVSSACQTALSSFLNACVAASRATAGFINDMFKLFKVLMHKLYVYTSCGYVAVAEHSSKIVQQVLDIMSKAMKLLHTNVSWAGTKLSAIIYEGREALLFNSGTYFCLSTKAKTLQGQMNLVLPGDYNKKTLGILDPVPNADTIDVNANSTVVDVVHGQLEPTNEHGPSMIVGNYVLVSDKLFVRTEDEEFYPLCTNGKVVSTLFRLKGGMPSKKVTFGDVNTVEVTAYRSVSITYDIHPVLDALLSSSKLATFTVEKDLLVEDFVDVIKDEVLTLLTPLLRGYDIDGFDVEDFIDVPCYVYNQDGDCAWSSNMTFSINPVEDVEEVEEFIEDDYLSDELPIADDEEAWARAVEEVMPLDDILVAEIELEEDPPLETALESVEAEVVETAEAQEPSVESIDSTPSTSTVVGENDLSVKPMSRVAETDDVLELETAVVGGPVSDVTAIVTNDIVSVEQAQQCGVSSLPIQDEASENQVHQVSDLQGNELLCSETKVEIVQPRQDLKPRRSRKSKVDLSKYKHTVINNSVTLVLGDAIQIASLLPKCILVNAANRHLKHGGGIAGVINKASGGDVQEESDEYISNNGPLHVGDSVLLKGHGLADAILHVVGPDARNNEDAALLKRCYKAFNKHTIVVTPLISAGIFSVDPKVSFEYLLANVTTTTYVVVNNEDIYNTLATPSKPDGLVYSFEGWRGTVRTAKNYGFTCFICTEYSANVKFLRTKGVDTTKKIQTVDGVSYYLYSARDALTDVIAAANGCSGICAMPFGYVTHGLDLAQSGNYVRQVKVPYVCLLASKEQIPIMNSDVAIQTPETAFINNVTSNGGYHSWHLVSGDLIVKDVCYKKLLHWSGQTICYADNKFYVVKNDVALPFSDLEACRAYLTSRAAQQVNIEVLVTIDGVNFRTVILNDTTTFRKQLGATFYKGVDISDAFPTVKMGGESLFVADNLSESEKVVLKEYYGTSDVTFLQRYYSLQPLVQQWKFVVHDGVKSLKLSNYNCYINATIMMIDMLHDIKFVVPALQNAYLRYKGGDPYDFLALIMAYGDCTFDNPDDEAKLLHTLLAKAELTVSAKMVWREWCTVCGIRDIEYTGMRACVYAGVNSMEELQSVFNETCVCGSVKHRQLVEHSAPWLLVSGLNEVKVSTSTDPIYRAFNVFQGVETSVGHYVHIRVKDGLFYKYDSGSLTKTSDMKCKMTSVWYPTVRYTADCNVVVYDLDGVTKVEVNPDLSNYYMKDGKYYTSKPTIKYSPATILPGSVYSNSCLVGVDGTPGSDTISKFFNDLLGFDETKPISKKLTYSLLPNEDGDVLLSEFSNYNPVYKKGVMLKGKPILWVNNGVCDSALNKPNRASLRQLYDVAPIVLDNKYTVLQDNTSQLVEHNVPVVDDVPITTRKLIEVKCKGLNKPFVKGNFSFVNDPNGVTVVDTLGLTELRALYVDINTRYIVLRDNNWSSLFKLHTVESGDLQIVAAGGSVTRRARVLLGASSLFASFAKITVTATTAACKTAGRGFCKFVVNYGVLQNMFVFLKMLFFLPFNYLWPKKQPTVDIGVSGLRTAGIVTTNIVKQCGTAAYYMLLGKFKRVDWKATLRLFLLLCTTILLLSSIYHLVLFNQVLSSDVMLEDATGILAIYKEVRSYLGIRTLCDGLVVEYRNTSFDVMEFCSNRSVLCQWCLIGQDSLTRYSALQMLQTHITSYVLNIDWIWFALEFFLAYVLYTSSFNVLLLVVTAQYFFAYTSAFVNWRAYNYIVSGLFFLVTHIPLHGLVRVYNFLACLWFLRKFYSHVINGCKDTACLLCYKRNRLTRVEASTIVCGTKRTFYIAANGGTSYCCKHNWNCVECDTAGVGNTFICTEVANDLTTTLRRLIKPTDQSHYYVDSVVVKDAVVELHYNRDGSSCYERYPLCYFTNLEKLKFKEVCKTPTGIPEHNFLIYDTNDRGQENLARSACVYYSQVLCKPMLLVDVNLVTTVGDSREIAIKMLDSFINSFISLFSVSRDKLEKLINTARDCVRRGDDFQNVLKTFTDAARGHAGVESDVETTMVVDALQYAHKNDIQLTTECYNNYVPGYIKPDSINTLDLGCLIDLKAASVNQTSMRNANGACVWNSGDYMKLSDSFKRQIRIACRKCNIPFRLTTSKLRAADNILSVKFSATKIVGGAPSWLLRVRDLTVKGYCILTLFVFTVAVLSWFCLPSYSIATVNFNDDRILTYKVIENGIVRDIAPNDVCFANKYGHFSKWFNENHGGVYRNSMDCPITIAVIAGVAGARVANVPANLAWVGKQIVLFVSRVFANTNVCFTPINEIPYDTFSDSGCVLSSECTLFRDAEGNLNPFCYDPTVLPGASSYADMKPHVRYDMYDSDMYIKFPEVIVESTLRITKTLATQYCRFGSCEESAAGVCISTNGSWALYNQNYSTRPGIYCGDDYFDIVRRLAISLFQPVTYFQLSTSLAMGLVLCVFLTAAFYYINKVKRALADYTQCAVVAVVAALLNSLCLCFIVANPLLVAPYTAMYYYATFYLTGEPAFIMHISWYVMFGAVVPIWMLASYTVGVMLRHLFWVLAYFSKKHVDVFTDGKLNCSFQDAASNIFVIGKDTYVALRNAITQDSFVRYLSLFNKYKYYSGAMDTASYREACAAHLCKALQTYSETGSDILYQPPNCSVTSSVLQSGLVKMSAPSGAVENCIVQVTCGSMTLNGLWLDNTVWCPRHIMCPADQLTDPNYDALLISKTNHSFIVQKHIGAQANLRVVAHSMVGVLLKLTVDVANPSTPAYTFSTVKPGASFSVLACYNGKPTGVFTVNLRHNSTIKGSFLCGSCGSVGYTENGGVINFVYMHQMELSNGTHTGSSFDGVMYGAFEDKQTHQLQLTDKYCTINVVAWLYAAVLNGCKWFVKPTRVGIVTYNEWALSNQFTEFVGTQSIDMLAHRTGVSVEQMLAAIQSLHAGFQGKTILGQSTLEDEFTPDDVNMQVMGVVMQSGVKRISYGFIHWLISTFVLAYVSVMQLTKFTMWTYLFETIPTQMTPLLLGFMACVMFTVKHKHTFMSLFLLPVALCLTYANIVYEPQTLISSTLIAVANWLTPTSVYMRTTHFDFGLYISLSFVLAIIVRRLYRPSMSNLALALCSGVMWFYTYVIGDHSSPITYLMFITTLTSDYTITVFATVNLAKFISGLVFFYAPHLGFILPEVKLVLLIYLGLGYMCTMYFGVFSLLNLKLRVPLGVYDYSVSTQEFRFLTGNGLHAPRNSWEALILNFKLLGIGGTPCIKVATVQSKLTDLKCTSVVLLTVLQQLHLESNSKAWSYCVKLHNEILAAVDPTEAFERFVCLFATLMSFSANVDLDALANDLFENSSVLQATLTEFSHLATYAELETAQSSYQKALNSGDASPQVLKALQKAVNVAKNAYEKDKAVARKLERMAEQAMTSMYKQARAEDKKAKIVSAMQTMLFGMIKKLDNDVLNGVIANARNGCVPLSIVPLCASNKLRVVIPDISVWNKVVNWPSVSYAGSLWDITVINNVDNEVVKPTDVVETNESLTWPLVIECSRSSSSAVKLQNNEIHPKGLKTMVITAGVDQVNCNSSAVAYYEPVQGHRMVMGLLSENAHLKWAKVEGKDGFINIELQPPCKFLIAGPKGPEIRYLYFVKNLNNLHRGQLLGHIAATVRLQAGANTEFASNSTVLTLVAFAVDPAKAYLDYVGSGGTPLSNYVKMLAPKTGTGVAISVKPEATADQETYGGASVCLYCRAHIEHPDVSGVCKYKTRFVQIPAHVRDPVGFLLKNVPCNVCQYWVGYGCNCDALRNNTVPQSKDTNFLNRVRGSSVNARLEPCSSGLTTDVVYRAFDICNFKARVAGIGKYYKTNTCRFVQVDDEGHKLDSYFIVKRHTMSNYELEKRCYDLLKDCDAVAIHDFFIFDVDKTKTPHIVRQSLTEYTMMDLVYALRHFDQNNCEVLKSILVKYGCCEQSYFDNKLWFDFVENPSVIGVYHKLGERIRQAMLNTVKMCDHMVKSGLVGVLTLDNQDLNGKWYDFGDFVITQPGAGVAIVDSYYSYLMPVLSMTNCLAAETHKDCDFNKPLIEWPLLEYDYTDYKIGLFNKYFKYWDQTYHPNCVNCSDDRCILHCANFNVLFSMVLPNTSFGPIVRKIFVDGVPFIVSCGYHYKELGLVMNMDFNIHRHRLALKELMMYAADPAMHIASASALWDLRTPCFSVAALTTGLTFQTVRPGNFNKDFYDFVVSRGFFKEGSSVTLKHFFFAQDGHAAITDYSYYAYNLPTMVDIKQMLFCMEVVDKYFDIYDGGCLNASEVIVNNLDKSAGHPFNKFGKARVYYESMSYQEQDELFAVTKRNVLPTITQMNLKYAISAKNRARTVAGVSILSTMTNRQYHQKMLKSMAATRGATCVIGTTKFYGGWDFMLKTLYKDVESPHLMGWDYPKCDRAMPNMCRILASLILARKHSTCCTNSDRFYRLANECAQVLSEYVLCGGGYYVKPGGTSSGDATTAYANSVFNILQATTANVSALMSANGNTIIDREIKDMQFDLYINVYRKVVPDPKFVDKYYAFLNKHFSMMILSDDGVVCYNSDYAAKGYVASIQNFKETLYYQNNVFMSEAKCWVETNLEKGPHEFCSQHTLYIKDGDDGYFLPYPDPSRILSAGCFVDDIVKTDGTVMMERYVSLAIDAYPLTKHDDTEYQNVFWVYLQYIEKLYKDLTGHMLDSYSVMLCGDDSAKFWEEGFYRDLYSSPTTLQAVGSCVVCHSQTSLRCGTCIRRPFLCCKCCYDHVIATPHKMVLSVSPYVCNAPGCDVSDVTKLYLGGMSYYCNDHRPVCSFPLCANGLVFGLYKNMCTGSSSIMEFNRLATCDWSDSGDYTLANTTTEPLKLFAAETLRATEEASKQSYAIATIKEIVGERELILVWEVGKSKPPLNRNYVFTGYHLTKNSKVQLGEYVFERIDYSDAVSYKSSTTYKLAVGDIFVLTSHSVATLSAPTIVNQERYLKITGIYPTITVPEEFANHVVNFQKAGFSKYVTVQGPPGTGKSHFAIGLAIYYPTARIVYTACSHAAVDALCEKAFKYLNIAKCSRIIPAKARVECYDRFKVNDTNSQYLFSTVNALPEISVDILVVDEVSMCTNYDLSIINSRVKAKHIVYVGDPAQLPAPRTLLIRGTLEPENFNSVTRLMCNLGPDIFLSVCYRCPKEIVSTVSALVYNNKLSAKKDASGQCFKILFKGSVTHDASSAINRPQLNFVKTFIAANPNWSKAVFISPYNSQNAVARSMLGLTTQTVDSSQGSEYPYVIFCQTADTAHANNLNRFNVAVTRAQKGILCVMTSQVLFDSLEFAELSLNNYKLQSQIVTGLFKDCSREDTGLPPAYAPTYLSVDAKYKTTDELCVNLNITPNVTYSRVISRMGFKLDATIPGYPKLFITRDEAIRQVRSWVGFDVEGAHASRNACGTNVPLQLGFSTGVNFVVQPVGVVDTEWGSMLTTISARPPPGEQFKHLVPLMNKGATWPIVRRRIVQMLSDTLDKLSDYCTFVCWAHGFELTSASYFCKIGKEQRCSMCSRRASTFSSPLQSYACWSHSSGYDYVYNPFFVDVQQWGYVGNLATNHDRYCGIHAGAHVASSDAIMTRCLAIYDCFIERVDWDVTYPYISHEQKLNSCCRTVERNVVRSAVLSGKFEKIYDIGNPKGIAIISEPVEWHFYDAQPLSNKVKKLFYTDDVSKQFEDGLCLFWNCNVSKYPSNAVVCRFDTRVHSEFNLPGCNGGSLYVNKHAFHTPAYDINAFRDLKPLPFFYYSTTPCEVHGSGNMLEDIDYVPLKSAVCITACNLGGAVCRKHAAEYRDYMEAYNIVSAAGFRLWVYKTFDIYNLWSTFVKVQGLENIAFNVIKQGHFTGVDGELPVAVVNDKIFTKNGTDDVCIFKNETALPTNVAFELYAKRAVRSHPDLNLLRNLEVDVCYNFVLWDYDRNNIYGTTTIGVCKYTDIDVNPNLNMCFDIRDKGSLERFMSMPNGVLISDRKIKNYPCISGPKHAYFNGAILRNIDAKQPVIFYLYKKVNNEFVSFSDTFYTCGRTVGDFTVLTPMEEDFLVLDSDVFIKKYGLEDYAFEHVVYGDFSHTTLGGLHLLIGLYKKMREGHILMEEMLKDRATVHNYFITDSNTASYKAVCSVIDLRLDDFVTIIKEMDLDVVSKVVKVPIDLTMIEFMLWCRDGKVQTFYPRLQATNDWKPGLTMPSLFKVQQMNLEPCLLANYKQSIPMPNGVHMNVAKYMQLCQYLNTCTLAVPANMRVIHFGAGCEKGVAPGTSVLRQWLPLDAVLIDNDLNEFVSDADITIFGDCVTVHVGQQVDLLISDMYDPCTKAVGEVNQTKALFFVYLCNFIKNNLALGGSVAIKITEHSWSADLYKIMGRFAYWTVFCTNANASSSEGFLIGINFLGELKEEIDGNVMHANYIFWRNSTPMNLSTYSLFDLSRFPLKLKGTPVLQLKESQINELVISLLSQGKLLIRDNDTLNVSTDVLVNFRKRL
  
Inhibitor
Name:
BDBM420981
Synonyms:
US9975885, Compound 64
Type:
Small organic molecule
Emp. Form.:
C30H32N6O5S
Mol. Mass.:
588.677
SMILES:
CC(C)(C)OC(=O)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Structure:
Search PDB for entries with ligand similarity: