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Target
Replicase polyprotein 1ab
Ligand
BDBM525250
Substrate
n/a
Meas. Tech.
HCoV-OC43 3CLpro inhibition assay
IC50
21±n/a nM
Citation
 Chen, J; Liang, C; MIAO, K; Wu, Y; Yun, H; Zhang, W Aminocarbamoyl compounds for the treatment of viral infections WIPO 0:0 (2022) [PubMed] 
Target
Name:
Replicase polyprotein 1ab
Synonyms:
ORF1ab polyprotein | R1AB_CVHOC | pp1ab | rep
Type:
Protein
Mol. Mass.:
797943.10
Organism:
HCoV-OC43
Description:
P0C6X6
Residue:
7095
Sequence:
MSKINKYGLELHWAPEFPWMFEDAEEKLDNPSSSEVDMICSTTAQKLETDGICPENHVMVDCRRLLKQECCVQSSLIREIVMNASPYHLEVLLQDALQSREAVLVTTPLGMSLEACYVRGCNPKGWTMGLFRRRSVCNTGRCTVNKHVAYQLYMIDPAGVCLGAGQFVGWVIPLAFMPVQSRKFIVPWVMYLRKRGEKGAYNKDHGCGGFGHVYDFKVEDAYDQVHDEPKGKFSKKAYALIRGYRGVKPLLYVDQYGCDYTGSLADGLEAYADKTLQEMKALFPTWSQELPFDVIVAWHVVRDPRYVMRLQSAATICSVAYVANPTEDLCDGSVVIKEPVHVYADDSIILRQYNLFDIMSHFYMEADTVVNAFYGVALKDCGFVMQFGYIDCEQDSCDFKGWIPGNMIDGFACTTCGHVYEVGDLIAQSSGVLPVNPVLHTKSAAGYGGFGCKDSFTLYGQTVVYFGGCVYWSPARNIWIPILKSSVKSYDSLVYTGVLGCKAIVKETNLICKALYLDYVQHKCGNLHQRELLGVSDVWHKQLLINRGVYKPLLENIDYFNMRRAKFSLETFTVCADGFMPFLLDDLVPRAYYLAVSGQAFCDYADKLCHAVVSKSKELLDVSLDSLGAAIHYLNSKIVDLAQHFSDFGTSFVSKIVHFFKTFTTSTALAFAWVLFHVLHGAYIVVESDIYFVKNIPRYASAVAQAFQSVAKVVLDSLRVTFIDGLSCFKIGRRRICLSGRKIYEVERGLLHSSQLPLDVYDLTMPSQVQKAKQKPIYLKGSGSDFSLADSVVEVVTTSLTPCGYSEPPKVADKICIVDNVYMAKAGDKYYPVVVDDHVGLLDQAWRVPCAGRRVTFKEQPTVKEIISMPKIIKVFYELDNDFNTILNTACGVFEVDDTVDMEEFYAVVIDAIEEKLSPCKELEGVGAKVSAFLQKLEDNPLFLFDEAGEEVFAPKLYCAFTAPEDDDFLEESDVEEDDVEGEETDLTITSAGQPCVASEQEESSEVLEDTLDDGPSVETSDSQVEEDVEMSDFVDLESVIQDYENVCFEFYTTEPEFVKVLGLYVPKATRNNCWLRSVLAVMQKLPCQFKDKNLQDLWVLYKQQYSQLFVDTLVNKIPANIVLPQGGYVADFAYWFLTLCDWQCVAYWKCIKCDLALKLKGLDAMFFYGDVVSHICKCGESMVLIDVDVPFTAHFALKDKLFCAFITKRIVYKAACVVDVNDSHSMAVVDGKQIDDHRITSITSDKFDFIIGHGMSFSMTTFEIAQLYGSCITPNVCFVKGDIIKVSKLVKAEVVVNPANGHMVHGGGVAKAIAVAAGQQFVKETTNMVKSKGVCATGDCYVSTGGKLCKTVLNVVGPDARTQGKQSYVLLERVYKHFNNYDCVVTTLISAGIFSVPSDVSLTYLLGTAKKQVVLVSNNQEDFDLISKCQITAVEGTKKLAARLSFNVGRSIVYETDANKLILINDVAFVSTFNVLQDVLSLRHDIALDDDARTFVQSNVDVLPEGWRVVNKFYQINGVRTVKYFECTGGIDICSQDKVFGYVQQGIFNKATVAQIKALFLDKVDILLTVDGVNFTNRFVPVGESFGKSLGNVFCDGVNVTKHKCDINYKGKVFFQFDNLSSEDLKAVRSSFNFDQKELLAYYNMLVNCFKWQVVVNGKYFTFKQANNNCFVNVSCLMLQSLHLTFKIVQWQEAWLEFRSGRPARFVALVLAKGGFKFGDPADSRDFLRVVFSQVDLTGAICDFEIACKCGVKQEQRTGLDAVMHFGTLSREDLEIGYTVDCSCGKKLIHCVRFDVPFLICSNTPASVKLPKGVGSANIFIGDNVGHYVHVKCEQSYQLYDASNVKKVTDVTGKLSDCLYLKNLKQTFKSVLTTYYLDDVKKIEYKPDLSQYYCDGGKYYTQRIIKAQFKTFEKVDGVYTNFKLIGHTVCDSLNSKLGFDSSKEFVEYKITEWPTATGDVVLANDDLYVKRYERGCITFGKPVIWLSHEKASLNSLTYFNRPLLVDDNKFDVLKVDDVDDSGDSSESGAKETKEINIIKLSGVKKPFKVEDSVIVNDDTSETKYVKSLSIVDVYDMWLTGCKYVVRTANALSRAVNVPTIRKFIKFGMTLVSIPIDLLNLREIKPAVNVVKAVRNKTSACFNFIKWLFVLLFGWIKISADNKVIYTTEIASKLTCKLVALAFKNAFLTFKWSMVARGACIIATIFLLWFNFIYANVIFSDFYLPKIGFLPTFVGKIAQWIKNTFSLVTICDLYSIQDVGFKNQYCNGSIACQFCLAGFDMLDNYKAIDVVQYEADRRAFVDYTGVLKIVIELIVSYALYTAWFYPLFALISIQILTTWLPELFMLSTLHWSFRLLVALANMLPAHVFMRFYIIIASFIKLFSLFKHVAYGCSKSGCLFCYKRNRSLRVKCSTIVGGMIRYYDVMANGGTGFCSKHQWNCIDCDSYKPGNTFITVEAALDLSKELKRPIQPTDVAYHTVTDVKQVGCSMRLFYDRDGQRIYDDVNASLFVDYSNLLHSKVKSVPNMHVVVVENDADKANFLNAAVFYAQSLFRPILMVDKNLITTANTGTSVTETMFDVYVDTFLSMFDVDKKSLNALIATAHSSIKQGTQIYKVLDTFLSCARKSCSIDSDVDTKCLADSVMSAVSAGLELTDESCNNLVPTYLKSDNIVAADLGVLIQNSAKHVQGNVAKIAGVSCIWSVDAFNQFSSDFQHKLKKACCKTGLKLKLTYNKQMANVSVLTTPFSLKGGAVFSYFVYVCFVLSLVCFIGLWCLMPTYTVHKSDFQLPVYASYKVLDNGVIRDVSVEDVCFANKFEQFDQWYESTFGLSYYSNSMACPIVVAVIDQDFGSTVFNVPTKVLRYGYHVLHFITHALSADGVQCYTPHSQISYSNFYASGCVLSSACTMFTMADGSPQPYCYTDGLMQNASLYSSLVPHVRYNLANAKGFIRFPEVLREGLVRVVRTRSMSYCRVGLCEEADEGICFNFNGSWVLNNDYYRSLPGTFCGRDVFDLIYQLFKGLAQPVDFLALTASSIAGAILAVIVVLVFYYLIKLKRAFGDYTSVVFVNVIVWCVNFMMLFVFQVYPTLSCVYAICYFYATLYFPSEISVIMHLQWLVMYGTIMPLWFCLLYIAVVVSNHAFWVFSYCRKLGTSVRSDGTFEEMALTTFMITKDSYCKLKNSLSDVAFNRYLSLYNKYRYYSGKMDTAAYREAACSQLAKAMDTFTNNNGSDVLYQPPTASVSTSFLQSGIVKMVNPTSKVEPCVVSVTYGNMTLNGLWLDDKVYCPRHVICSASDMTNPDYTNLLCRVTSSDFTVLFDRLSLTVMSYQMRGCMLVLTVTLQNSRTPKYTFGVVKPGETFTVLAAYNGKPQGAFHVTMRSSYTIKGSFLCGSCGSVGYVIMGDCVKFVYMHQLELSTGCHTGTDFNGDFYGPYKDAQVVQLPIQDYIQSVNFLAWLYAAILNNCNWFIQSDKCSVEDFNVWALSNGFSQVKSDLVIDALASMTGVSLETLLAAIKRLKNGFQGRQIMGSCSFEDELTPSDVYQQLAGIKLQSKRTRLFKGTVCWIMASTFLFSCIITAFVKWTMFMYVTTNMFSITFCALCVISLAMLLVKHKHLYLTMYITPVLFTLLYNNYLVVYKHTFRGYVYAWLSYYVPSVEYTYTDEVIYGMLLLVGMVFVTLRSINHDLFSFIMFVGRLISVFSLWYKGSNLEEEILLMLASLFGTYTWTTVLSMAVAKVIAKWVAVNVLYFTDIPQIKIVLLCYLFIGYIISCYWGLFSLMNSLFRMPLGVYNYKISVQELRYMNANGLRPPKNSFEALMLNFKLLGIGGVPIIEVSQFQSKLTDVKCANVVLLNCLQHLHVASNSKLWHYCSTLHNEILATSDLSVAFEKLAQLLIVLFANPAAVDSKCLTSIEEVCDDYAKDNTVLQALQSEFVNMASFVEYEVAKKNLDEARFSGSANQQQLKQLEKACNIAKSAYERDRAVAKKLERMADLALTNMYKEARINDKKSKVVSALQTMLFSMVRKLDNQALNSILDNAVKGCVPLNAIPSLAANTLNIIVPDKSVYDQIVDNIYVTYAGNVWQIQTIQDSDGTNKQLNEISDDCNWPLVIIANRYNEVSATVLQNNELMPAKLKIQVVNSGPDQTCNTPTQCYYNNSNNGKIVYAILSDVDGLKYTKILKDDGNFVVLELDPPCKFTVQDAKGLKIKYLYFVKGCNTLARGWVVGTISSTVRLQAGTATEYASNSSILSLCAFSVDPKKTYLDFIQQGGTPIANCVKMLCDHAGTGMAITVKPDATTSQDSYGGASVCIYCRARVEHPDVDGLCKLRGKFVQVPVGIKDPVSYVLTHDVCRVCGFWRDGSCSCVSTDTTVQSKDTNFLNRVRGASVDARLVPCASGLSTDVQLRAFDIYNASVAGIGLHLKVNCCRFQRVDENGDKLDQFFVVKRTDLTIYNREMKCYERVKDCKFVAEHDFFTFDVEGSRVPHIVRKDLTKYTMLDLCYALRHFDRNDCMLLCDILSIYAGCEQSYFTKKDWYDFVENPDIINVYKKLGPIFNRALVSATEFADKLVEVGLVGVLTLDNQDLNGKWYDFGDYVIAAPGCGVAIADSYYSYIMPMLTMCHALDCELYVNNAYRLFDLVQYDFTDYKLELFNKYFKHWSMPYHPNTVDCQDDRCIIHCANFNILFSMVLPNTCFGPLVRQIFVDGVPFVVSIGYHYKELGIVMNMDVDTHRYRLSLKDLLLYAADPALHVASASALYDLRTCCFSVAAITSGVKFQTVKPGNFNQDFYDFVLSKGLLKEGSSVDLKHFFFTQDGNAAITDYNYYKYNLPTMVDIKQLLFVLEVVYKYFEIYDGGCIPASQVIVNNYDKSAGYPFNKFGKARLYYEALSFEEQDEIYAYTKRNVLPTLTQMNLKYAISAKNRARTVAGVSILSTMTGRMFHQKCLKSIAATRGVPVVIGTTKFYGGWDDMLRRLIKDVDNPVLMGWDYPKCDRAMPNILRIVSSLVLARKHETCCSQSDRFYRLANECAQVLSEIVMCGGCYYVKPGGTSSGDATTAFANSVFNICQAVSANVCALMSCNGNKIEDLSIRALQKRLYSHVYRSDKVDSTFVTEYYEFLNKHFSMMILSDDGVVCYNSDYASKGYIANISAFQQVLYYQNNVFMSESKCWVEHDINNGPHEFCSQHTMLVKMDGDDVYLPYPNPSRILGAGCFVDDLLKTDSVLLIERFVSLAIDAYPLVYHENEEYQKVFRVYLAYIKKLYNDLGNQILDSYSVILSTCDGQKFTDESFYKNMYLRSAVMQSVGACVVCSSQTSLRCGSCIRKPLLCCKCCYDHVMATDHKYVLSVSPYVCNAPGCDVNDVTKLYLGGMSYYCEDHKPQYSFKLVMNGLVFGLYKQSCTGSPYIDDFNRIASCKWTDVDDYILANECTERLKLFAAETQKATEEAFKQSYASATIQEIVSERELILSWEIGKVKPPLNKNYVFTGYHFTKNGKTVLGEYVFDKSELTNGVYYRATTTYKLSVGDVFVLTSHSVANLSAPTLVPQENYSSIRFASVYSVLETFQNNVVNYQHIGMKRYCTVQGPPGTGKSHLAIGLAVFYCTARVVYTAASHAAVDALCEKAYKFLNINDCTRIVPAKVRVECYDKFKINDTTRKYVFTTINALPEMVTDIVVVDEVSMLTNYELSVINARIRAKHYVYIGDPAQLPAPRVLLSKGTLEPKYFNTVTKLMCCLGPDIFLGTCYRCPKEIVDTVSALVYENKLKAKNESSLLCFKVYYKGVTTHESSSAVNMQQIYLINKFLKANPLWHKAVFISPYNSQNFAAKRVLGLQTQTVDSAQGSEYDYVIYSQTAETAHSVNVNRFNVAITRAKKGILCVMSNMQLFEALQFTTLTLDKVPQAVETKVQCSTNLFKDCSKSYSGYHPAHAPSFLAVDDKYKATGDLAVCLGIGDSAVTYSRLISLMGFKLDVTLDGYCKLFITKEEAVKRVRAWVGFDAEGAHATLDSIGTNFPLQLGFSTGIDFVVEATGLFADRDGYSFKKAVAKAPPGEQFKHLIPLMTRGHRWDVVRPRIVQMFADHLIDLSDCVVLVTWAANFELTCLRYFAKVGREISCNVCTKRATVYNSRTGYYGCWRHSVTCDYLYNPLIVDIQQWGYIGSLSSNHDLYCSVHKGAHVASSDAIMTRCLAVYDCFCNNINWNVEYPIISNELSINTSCRVLQRVILKAAMLCNRYTLCYDIGNPKGIACVKDFDFKFYDAQPIVKSVKTLLYSFEAHKDSFKDGLCMFWNCNVDKYPPNAVVCRFDTRVLNNLNLPGCNGGSLYVNKHAFHTKPFARAAFEHLKPMPFFYYSDTPCVYMDGMDAKQVDYVPLKSATCITRCNLGGAVCLKHAEEYREYLESYNTATTAGFTFWVYKTFDFYNLWNTFTKLQSLENVVYNLVKTGHYTGQAGEMPCAIINDKVVTKIDKEDVVIFINNTTYPTNVAVELFAKRSVRHHPELKLFRNLNIDVCWKHVIWDYARESIFCSNTYGVCMYTDLKFIDKLNVLFDGRDNGAFEAFKRSNNGVYISTTKVKSLSMIRGPPRAELNGVVVDKVGDTDCVFYFAVRKEGQDVIFSQFDSLGVSSNQSPQGNLGSNGKPGNVGGNDALSISTIFTQSRVISSFTCRTDMEKDFIALDQDVFIQKYGLEDYAFEHIVYGNFNQKIIGGLHLLIGLYRRQQTSNLVVQEFVSYDSSIHSYFITDEKSGGSKSVCTVIDILLDDFVTLVKSLNLNCVSKVVNVNVDFKDFQFMLWCNDEKVMTFYPRLQAASDWKPGYSMPVLYKYLNSPMERVSLWNYGKPVTLPTGCMMNVAKYTQLCQYLNTTTLAVPVNMRVLHLGAGSEKGVAPGSAVLRQWLPAGTILVDNDLYPFVSDSVATYFGDCITLPFDCQWDLIISDMYDPITKNIGEYNVSKDGFFTYICHMIRDKLALGGSVAIKITEFSWNAELYKLMGYFAFWTVFCTNANASSSEGFLIGINYLCKPKVEIDGNVMHANYLFWRNSTVWNGGAYSLFDMAKFPLKLAGTAVINLRADQINDMVYSLLEKGKLLIRDTNKEVFVGDSLVNVI
  
Inhibitor
Name:
BDBM525250
Synonyms:
N-[(1S)-1-(1-bicyclo[1.1.1]pentanylmethyl)-2-[2-[(2R)-2-chloro-2-fluoro-acetyl]-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazino]-2-oxo-ethyl]-5-(trifluoromethyl)isoxazole-3-carboxamide | WO2022043374, Example 99
Type:
Small organic molecule
Emp. Form.:
C20H22ClF4N5O5
Mol. Mass.:
523.866
SMILES:
F[C@H](Cl)C(=O)N(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC12CC(C1)C2)NC(=O)c1cc(on1)C(F)(F)F
Structure:
Search PDB for entries with ligand similarity: