Reaction Details |
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Target | Replicase polyprotein 1ab |
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Ligand | BDBM525176 |
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Substrate/Competitor | n/a |
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Meas. Tech. | HCoV-OC43 3CLpro inhibition assay |
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IC50 | 17±n/a nM |
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Citation | Chen, J; Liang, C; MIAO, K; Wu, Y; Yun, H; Zhang, W Aminocarbamoyl compounds for the treatment of viral infections WIPOWO2022043374 Publication Date 3/3/2022 |
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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 |
Synonyms: | ORF1ab polyprotein | R1AB_CVHOC | pp1ab | rep |
Type: | Protein |
Mol. Mass.: | 797943.10 |
Organism: | HCoV-OC43 |
Description: | P0C6X6 |
Residue: | 7095 |
Sequence: | MSKINKYGLELHWAPEFPWMFEDAEEKLDNPSSSEVDMICSTTAQKLETDGICPENHVMV
DCRRLLKQECCVQSSLIREIVMNASPYHLEVLLQDALQSREAVLVTTPLGMSLEACYVRG
CNPKGWTMGLFRRRSVCNTGRCTVNKHVAYQLYMIDPAGVCLGAGQFVGWVIPLAFMPVQ
SRKFIVPWVMYLRKRGEKGAYNKDHGCGGFGHVYDFKVEDAYDQVHDEPKGKFSKKAYAL
IRGYRGVKPLLYVDQYGCDYTGSLADGLEAYADKTLQEMKALFPTWSQELPFDVIVAWHV
VRDPRYVMRLQSAATICSVAYVANPTEDLCDGSVVIKEPVHVYADDSIILRQYNLFDIMS
HFYMEADTVVNAFYGVALKDCGFVMQFGYIDCEQDSCDFKGWIPGNMIDGFACTTCGHVY
EVGDLIAQSSGVLPVNPVLHTKSAAGYGGFGCKDSFTLYGQTVVYFGGCVYWSPARNIWI
PILKSSVKSYDSLVYTGVLGCKAIVKETNLICKALYLDYVQHKCGNLHQRELLGVSDVWH
KQLLINRGVYKPLLENIDYFNMRRAKFSLETFTVCADGFMPFLLDDLVPRAYYLAVSGQA
FCDYADKLCHAVVSKSKELLDVSLDSLGAAIHYLNSKIVDLAQHFSDFGTSFVSKIVHFF
KTFTTSTALAFAWVLFHVLHGAYIVVESDIYFVKNIPRYASAVAQAFQSVAKVVLDSLRV
TFIDGLSCFKIGRRRICLSGRKIYEVERGLLHSSQLPLDVYDLTMPSQVQKAKQKPIYLK
GSGSDFSLADSVVEVVTTSLTPCGYSEPPKVADKICIVDNVYMAKAGDKYYPVVVDDHVG
LLDQAWRVPCAGRRVTFKEQPTVKEIISMPKIIKVFYELDNDFNTILNTACGVFEVDDTV
DMEEFYAVVIDAIEEKLSPCKELEGVGAKVSAFLQKLEDNPLFLFDEAGEEVFAPKLYCA
FTAPEDDDFLEESDVEEDDVEGEETDLTITSAGQPCVASEQEESSEVLEDTLDDGPSVET
SDSQVEEDVEMSDFVDLESVIQDYENVCFEFYTTEPEFVKVLGLYVPKATRNNCWLRSVL
AVMQKLPCQFKDKNLQDLWVLYKQQYSQLFVDTLVNKIPANIVLPQGGYVADFAYWFLTL
CDWQCVAYWKCIKCDLALKLKGLDAMFFYGDVVSHICKCGESMVLIDVDVPFTAHFALKD
KLFCAFITKRIVYKAACVVDVNDSHSMAVVDGKQIDDHRITSITSDKFDFIIGHGMSFSM
TTFEIAQLYGSCITPNVCFVKGDIIKVSKLVKAEVVVNPANGHMVHGGGVAKAIAVAAGQ
QFVKETTNMVKSKGVCATGDCYVSTGGKLCKTVLNVVGPDARTQGKQSYVLLERVYKHFN
NYDCVVTTLISAGIFSVPSDVSLTYLLGTAKKQVVLVSNNQEDFDLISKCQITAVEGTKK
LAARLSFNVGRSIVYETDANKLILINDVAFVSTFNVLQDVLSLRHDIALDDDARTFVQSN
VDVLPEGWRVVNKFYQINGVRTVKYFECTGGIDICSQDKVFGYVQQGIFNKATVAQIKAL
FLDKVDILLTVDGVNFTNRFVPVGESFGKSLGNVFCDGVNVTKHKCDINYKGKVFFQFDN
LSSEDLKAVRSSFNFDQKELLAYYNMLVNCFKWQVVVNGKYFTFKQANNNCFVNVSCLML
QSLHLTFKIVQWQEAWLEFRSGRPARFVALVLAKGGFKFGDPADSRDFLRVVFSQVDLTG
AICDFEIACKCGVKQEQRTGLDAVMHFGTLSREDLEIGYTVDCSCGKKLIHCVRFDVPFL
ICSNTPASVKLPKGVGSANIFIGDNVGHYVHVKCEQSYQLYDASNVKKVTDVTGKLSDCL
YLKNLKQTFKSVLTTYYLDDVKKIEYKPDLSQYYCDGGKYYTQRIIKAQFKTFEKVDGVY
TNFKLIGHTVCDSLNSKLGFDSSKEFVEYKITEWPTATGDVVLANDDLYVKRYERGCITF
GKPVIWLSHEKASLNSLTYFNRPLLVDDNKFDVLKVDDVDDSGDSSESGAKETKEINIIK
LSGVKKPFKVEDSVIVNDDTSETKYVKSLSIVDVYDMWLTGCKYVVRTANALSRAVNVPT
IRKFIKFGMTLVSIPIDLLNLREIKPAVNVVKAVRNKTSACFNFIKWLFVLLFGWIKISA
DNKVIYTTEIASKLTCKLVALAFKNAFLTFKWSMVARGACIIATIFLLWFNFIYANVIFS
DFYLPKIGFLPTFVGKIAQWIKNTFSLVTICDLYSIQDVGFKNQYCNGSIACQFCLAGFD
MLDNYKAIDVVQYEADRRAFVDYTGVLKIVIELIVSYALYTAWFYPLFALISIQILTTWL
PELFMLSTLHWSFRLLVALANMLPAHVFMRFYIIIASFIKLFSLFKHVAYGCSKSGCLFC
YKRNRSLRVKCSTIVGGMIRYYDVMANGGTGFCSKHQWNCIDCDSYKPGNTFITVEAALD
LSKELKRPIQPTDVAYHTVTDVKQVGCSMRLFYDRDGQRIYDDVNASLFVDYSNLLHSKV
KSVPNMHVVVVENDADKANFLNAAVFYAQSLFRPILMVDKNLITTANTGTSVTETMFDVY
VDTFLSMFDVDKKSLNALIATAHSSIKQGTQIYKVLDTFLSCARKSCSIDSDVDTKCLAD
SVMSAVSAGLELTDESCNNLVPTYLKSDNIVAADLGVLIQNSAKHVQGNVAKIAGVSCIW
SVDAFNQFSSDFQHKLKKACCKTGLKLKLTYNKQMANVSVLTTPFSLKGGAVFSYFVYVC
FVLSLVCFIGLWCLMPTYTVHKSDFQLPVYASYKVLDNGVIRDVSVEDVCFANKFEQFDQ
WYESTFGLSYYSNSMACPIVVAVIDQDFGSTVFNVPTKVLRYGYHVLHFITHALSADGVQ
CYTPHSQISYSNFYASGCVLSSACTMFTMADGSPQPYCYTDGLMQNASLYSSLVPHVRYN
LANAKGFIRFPEVLREGLVRVVRTRSMSYCRVGLCEEADEGICFNFNGSWVLNNDYYRSL
PGTFCGRDVFDLIYQLFKGLAQPVDFLALTASSIAGAILAVIVVLVFYYLIKLKRAFGDY
TSVVFVNVIVWCVNFMMLFVFQVYPTLSCVYAICYFYATLYFPSEISVIMHLQWLVMYGT
IMPLWFCLLYIAVVVSNHAFWVFSYCRKLGTSVRSDGTFEEMALTTFMITKDSYCKLKNS
LSDVAFNRYLSLYNKYRYYSGKMDTAAYREAACSQLAKAMDTFTNNNGSDVLYQPPTASV
STSFLQSGIVKMVNPTSKVEPCVVSVTYGNMTLNGLWLDDKVYCPRHVICSASDMTNPDY
TNLLCRVTSSDFTVLFDRLSLTVMSYQMRGCMLVLTVTLQNSRTPKYTFGVVKPGETFTV
LAAYNGKPQGAFHVTMRSSYTIKGSFLCGSCGSVGYVIMGDCVKFVYMHQLELSTGCHTG
TDFNGDFYGPYKDAQVVQLPIQDYIQSVNFLAWLYAAILNNCNWFIQSDKCSVEDFNVWA
LSNGFSQVKSDLVIDALASMTGVSLETLLAAIKRLKNGFQGRQIMGSCSFEDELTPSDVY
QQLAGIKLQSKRTRLFKGTVCWIMASTFLFSCIITAFVKWTMFMYVTTNMFSITFCALCV
ISLAMLLVKHKHLYLTMYITPVLFTLLYNNYLVVYKHTFRGYVYAWLSYYVPSVEYTYTD
EVIYGMLLLVGMVFVTLRSINHDLFSFIMFVGRLISVFSLWYKGSNLEEEILLMLASLFG
TYTWTTVLSMAVAKVIAKWVAVNVLYFTDIPQIKIVLLCYLFIGYIISCYWGLFSLMNSL
FRMPLGVYNYKISVQELRYMNANGLRPPKNSFEALMLNFKLLGIGGVPIIEVSQFQSKLT
DVKCANVVLLNCLQHLHVASNSKLWHYCSTLHNEILATSDLSVAFEKLAQLLIVLFANPA
AVDSKCLTSIEEVCDDYAKDNTVLQALQSEFVNMASFVEYEVAKKNLDEARFSGSANQQQ
LKQLEKACNIAKSAYERDRAVAKKLERMADLALTNMYKEARINDKKSKVVSALQTMLFSM
VRKLDNQALNSILDNAVKGCVPLNAIPSLAANTLNIIVPDKSVYDQIVDNIYVTYAGNVW
QIQTIQDSDGTNKQLNEISDDCNWPLVIIANRYNEVSATVLQNNELMPAKLKIQVVNSGP
DQTCNTPTQCYYNNSNNGKIVYAILSDVDGLKYTKILKDDGNFVVLELDPPCKFTVQDAK
GLKIKYLYFVKGCNTLARGWVVGTISSTVRLQAGTATEYASNSSILSLCAFSVDPKKTYL
DFIQQGGTPIANCVKMLCDHAGTGMAITVKPDATTSQDSYGGASVCIYCRARVEHPDVDG
LCKLRGKFVQVPVGIKDPVSYVLTHDVCRVCGFWRDGSCSCVSTDTTVQSKDTNFLNRVR
GASVDARLVPCASGLSTDVQLRAFDIYNASVAGIGLHLKVNCCRFQRVDENGDKLDQFFV
VKRTDLTIYNREMKCYERVKDCKFVAEHDFFTFDVEGSRVPHIVRKDLTKYTMLDLCYAL
RHFDRNDCMLLCDILSIYAGCEQSYFTKKDWYDFVENPDIINVYKKLGPIFNRALVSATE
FADKLVEVGLVGVLTLDNQDLNGKWYDFGDYVIAAPGCGVAIADSYYSYIMPMLTMCHAL
DCELYVNNAYRLFDLVQYDFTDYKLELFNKYFKHWSMPYHPNTVDCQDDRCIIHCANFNI
LFSMVLPNTCFGPLVRQIFVDGVPFVVSIGYHYKELGIVMNMDVDTHRYRLSLKDLLLYA
ADPALHVASASALYDLRTCCFSVAAITSGVKFQTVKPGNFNQDFYDFVLSKGLLKEGSSV
DLKHFFFTQDGNAAITDYNYYKYNLPTMVDIKQLLFVLEVVYKYFEIYDGGCIPASQVIV
NNYDKSAGYPFNKFGKARLYYEALSFEEQDEIYAYTKRNVLPTLTQMNLKYAISAKNRAR
TVAGVSILSTMTGRMFHQKCLKSIAATRGVPVVIGTTKFYGGWDDMLRRLIKDVDNPVLM
GWDYPKCDRAMPNILRIVSSLVLARKHETCCSQSDRFYRLANECAQVLSEIVMCGGCYYV
KPGGTSSGDATTAFANSVFNICQAVSANVCALMSCNGNKIEDLSIRALQKRLYSHVYRSD
KVDSTFVTEYYEFLNKHFSMMILSDDGVVCYNSDYASKGYIANISAFQQVLYYQNNVFMS
ESKCWVEHDINNGPHEFCSQHTMLVKMDGDDVYLPYPNPSRILGAGCFVDDLLKTDSVLL
IERFVSLAIDAYPLVYHENEEYQKVFRVYLAYIKKLYNDLGNQILDSYSVILSTCDGQKF
TDESFYKNMYLRSAVMQSVGACVVCSSQTSLRCGSCIRKPLLCCKCCYDHVMATDHKYVL
SVSPYVCNAPGCDVNDVTKLYLGGMSYYCEDHKPQYSFKLVMNGLVFGLYKQSCTGSPYI
DDFNRIASCKWTDVDDYILANECTERLKLFAAETQKATEEAFKQSYASATIQEIVSEREL
ILSWEIGKVKPPLNKNYVFTGYHFTKNGKTVLGEYVFDKSELTNGVYYRATTTYKLSVGD
VFVLTSHSVANLSAPTLVPQENYSSIRFASVYSVLETFQNNVVNYQHIGMKRYCTVQGPP
GTGKSHLAIGLAVFYCTARVVYTAASHAAVDALCEKAYKFLNINDCTRIVPAKVRVECYD
KFKINDTTRKYVFTTINALPEMVTDIVVVDEVSMLTNYELSVINARIRAKHYVYIGDPAQ
LPAPRVLLSKGTLEPKYFNTVTKLMCCLGPDIFLGTCYRCPKEIVDTVSALVYENKLKAK
NESSLLCFKVYYKGVTTHESSSAVNMQQIYLINKFLKANPLWHKAVFISPYNSQNFAAKR
VLGLQTQTVDSAQGSEYDYVIYSQTAETAHSVNVNRFNVAITRAKKGILCVMSNMQLFEA
LQFTTLTLDKVPQAVETKVQCSTNLFKDCSKSYSGYHPAHAPSFLAVDDKYKATGDLAVC
LGIGDSAVTYSRLISLMGFKLDVTLDGYCKLFITKEEAVKRVRAWVGFDAEGAHATLDSI
GTNFPLQLGFSTGIDFVVEATGLFADRDGYSFKKAVAKAPPGEQFKHLIPLMTRGHRWDV
VRPRIVQMFADHLIDLSDCVVLVTWAANFELTCLRYFAKVGREISCNVCTKRATVYNSRT
GYYGCWRHSVTCDYLYNPLIVDIQQWGYIGSLSSNHDLYCSVHKGAHVASSDAIMTRCLA
VYDCFCNNINWNVEYPIISNELSINTSCRVLQRVILKAAMLCNRYTLCYDIGNPKGIACV
KDFDFKFYDAQPIVKSVKTLLYSFEAHKDSFKDGLCMFWNCNVDKYPPNAVVCRFDTRVL
NNLNLPGCNGGSLYVNKHAFHTKPFARAAFEHLKPMPFFYYSDTPCVYMDGMDAKQVDYV
PLKSATCITRCNLGGAVCLKHAEEYREYLESYNTATTAGFTFWVYKTFDFYNLWNTFTKL
QSLENVVYNLVKTGHYTGQAGEMPCAIINDKVVTKIDKEDVVIFINNTTYPTNVAVELFA
KRSVRHHPELKLFRNLNIDVCWKHVIWDYARESIFCSNTYGVCMYTDLKFIDKLNVLFDG
RDNGAFEAFKRSNNGVYISTTKVKSLSMIRGPPRAELNGVVVDKVGDTDCVFYFAVRKEG
QDVIFSQFDSLGVSSNQSPQGNLGSNGKPGNVGGNDALSISTIFTQSRVISSFTCRTDME
KDFIALDQDVFIQKYGLEDYAFEHIVYGNFNQKIIGGLHLLIGLYRRQQTSNLVVQEFVS
YDSSIHSYFITDEKSGGSKSVCTVIDILLDDFVTLVKSLNLNCVSKVVNVNVDFKDFQFM
LWCNDEKVMTFYPRLQAASDWKPGYSMPVLYKYLNSPMERVSLWNYGKPVTLPTGCMMNV
AKYTQLCQYLNTTTLAVPVNMRVLHLGAGSEKGVAPGSAVLRQWLPAGTILVDNDLYPFV
SDSVATYFGDCITLPFDCQWDLIISDMYDPITKNIGEYNVSKDGFFTYICHMIRDKLALG
GSVAIKITEFSWNAELYKLMGYFAFWTVFCTNANASSSEGFLIGINYLCKPKVEIDGNVM
HANYLFWRNSTVWNGGAYSLFDMAKFPLKLAGTAVINLRADQINDMVYSLLEKGKLLIRD
TNKEVFVGDSLVNVI
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BDBM525176 |
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n/a |
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Name | BDBM525176 |
Synonyms: | N-[(1S)-1-[[(3-amino-3-oxo-propyl)-(2-chloroacetyl)amino]carbamoyl]-3-methyl-butyl]-1H-indole-2-carboxamide | WO2022043374, Example 28 |
Type | Small organic molecule |
Emp. Form. | C20H26ClN5O5 |
Mol. Mass. | 451.904 |
SMILES | CC(C)C[C@H](NC(=O)Oc1cc2ccccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)CCl |
Structure |
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