Target
Replicase polyprotein 1ab
Ligand
BDBM420972
Substrate
n/a
Meas. Tech.
IC50 Determination
IC50
9600±1000 nM
Citation
 St. John, SEMesecar, 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:
BDBM420972
Synonyms:
US9975885, Compound 27
Type:
Small organic molecule
Emp. Form.:
C29H31N5O3S
Mol. Mass.:
529.653
SMILES:
CC(C)(C)NC(=O)C(N(C(=O)Cn1cnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1
Structure:
Search PDB for entries with ligand similarity: