Target
Replicase polyprotein 1ab
Ligand
BDBM50458467
Substrate
n/a
Meas. Tech.
ChEMBL_1763460 (CHEMBL4198707)
IC50
5500±n/a nM
Citation
 Galasiti Kankanamalage, ACKim, YDamalanka, VCRathnayake, ADFehr, ARMehzabeen, NBattaile, KPLovell, SLushington, GHPerlman, SChang, KOGroutas, WC Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element. Eur J Med Chem 150:334-346 (2018) [PubMed]  Article 
Target
Name:
Replicase polyprotein 1ab
Synonyms:
3C-like proteinase | 3CL-PRO | 3CLp | ExoN | Exoribonuclease | Hel | Helicase | M-PRO | NendoU | Non-structural protein 1 | Non-structural protein 10 | Non-structural protein 11 | Non-structural protein 2 | Non-structural protein 3 | Non-structural protein 4 | Non-structural protein 6 | Non-structural protein 7 | Non-structural protein 8 | Non-structural protein 9 | PL1-PRO/PL2-PRO | PLP1/PLP2 | Papain-like proteinases 1/2 | Peptide HD2 | Pol | Putative 2'-O-methyl transferase | R1AB_FIPV | RNA-directed RNA polymerase | RdRp | Uridylate-specific endoribonuclease | nsp1 | nsp10 | nsp11 | nsp12 | nsp13 | nsp14 | nsp15 | nsp16 | nsp2 | nsp3 | nsp4 | nsp5 | nsp6 | nsp7 | nsp8 | nsp9 | p195 | rep
Type:
PROTEIN
Mol. Mass.:
751194.38
Organism:
Feline coronavirus (strain FIPV WSU-79/1146) (FCoV)
Description:
ChEMBL_117869
Residue:
6709
Sequence:
MSSKQFKILVNEDYQVNVPSLPFRDALQEIKYCYRNGFDGYVFVPEYRRDLVDCNRKDHYVIGVLGNGISDLKPVLLTEPSVMLQGFIVRANCNGVLEDFDLKFARTGNGAIYVDQYMCGADGKPVIEGEFKDYFGDEDVIIYEGEEYHCAWLTVRDEKPLWQQTLLTIREIQYNLDIPHKLPNCAIREVAPPVKKNSKVVLSEEYRKLYDIFGSPFMGNGDSLNTCFDSLHFIAATLKCPCGAESSGVGDWTGFKTACCGLHGKVKGVTLGAVKPGDAIVTSMSAGKGVKFFANSVLQYAGDVENVSVWKVIKTFTVNETVCTTDFEGELNDFIRPESTSPVSCSIKRAFITGEVDDAVHDCIIAGKLDLSTNLFGSANLLFKKMPWFVQKCGAIFADAWKVVEELLCSLKLTYKQIYDVVASLCTSAFTIMDYKPVFVVSSNSVKDLVDKCVKILVKAFDVFTQTITIAGVEAKCFVLGSKYLLFNNALVKLVSVKILGKRQKGLDSAFFATNLIGATVNVTPQRTESAYISLNKVDDVVTPGGGHIVIIGDMAFYKSEEYYFMMASPDSVLVNNVFKAARVPSYNIVYDVNDDTKSKMVVKIGTSFDFDGDLDAAIAKVNDLLIEFRQEKLCFRALKDGENILVEAYLKKYKMPVCLKNHVGLWDIIRQDSGKKGFLDTFNHLNELEDVKDIKIQTIKNIICPDLLLELDFGAIWYRCMPACSDKSILGNVKIMLGNGVKVVCDGCHSFANRLTINYNKLCDTARKDIEIGGIPFSTFKTPSSSFIDMKDAIYSVVEYGEALSFKTASVPVTNSGIITTDDWSDPILLEPADYVEPKDNGDVIVIAGYTFYKDEDDHFYPYGSGMVVQKMYNKMGGGDKSVSFSDNVNVREIEPVTRVRLEFEFDNEVVTQVLEKVIGTKYKFIGTTWEEFEDSISEKLDKIFDTLAEQGVELEGYFIYDTCGGFDINNPDGVMISQYDLNTAADDKSDSDASVEDISLISDNEDVEQIEEDNTSTDDAEDVSSVEGETVSVVDVEDFVEQVSLVEENNVLTPAVNPDEQLSSVEKKDEVSAKNDPWAAAVDEQEAEQPKPSLTPFKTTNLNGKIILKQQDNNCWINACCYQLQAFDFFNHDLWDGFKKDDVMPFVDFCYAALTLKQGDSGDAEYLLETMLNDYSTAKVTLSAKCGCGVKEIVLERTVFKLTPLRNEFKYGVCGDCKQINMCKFASVEGSGVFVHDRIEKQTPVSQFIVTPTMHAVYTGTTQSGHYMIEDCIHDYCVDGMGIKPRKHKFYTSTLFLNANVMTAKSKTMVEPPVPVEDKCVEDCQSPKDLILPFYKAGKVSFYQGDLDVLINFLEPDVLVNAANGDLRHVGGVARAIDVFTGGKLTKRSKEYLKSSKAIAPGNAVLFENVLEHLSVLNAVGPRNGDSRVEGKLCNVYKAIAKCDGKILTPLISVGIFKVKLEVSLQCLLKTVTDRDLNVFVYTDQERVTIENFFNGTIPIKVTEDTVNQKRVSVALDKTYGEQLKGTVVIKDKDVTNQLPSVSDVGEKVVKALDVDWNAYYGFPNAAAFSASSHDAYEFDVVTHNNFIVHKQTDNNCWVNAICLALQRLKPTWKFPGVKSLWDAFLTRKTAGFVHMLYHISGLTKGQPGDAELTLHKLVDLMSSDSAVTVTHTTACDKCAKVETFTGPVVAAPLLVCGTDEICVHGVHVNVKVTSIRGTVAITSLIGPVVGDVIDATGYICYTGLNSRGHYTYYDNRNGLMVDADKAYHFEKNLLQVTTAIASNFVANTPKKEIMPKTQAKESKAKESNTARVFSEVEENPKNIVRKEKLLAIESGVDYTITTLGKYADVFFMAGDKILRFLLEVFKYLLVVFMCLRKSKMPKVKVKPPHVFRNLGAKVRTLNYVRQLNKPALWRYIKLVLLLIALYHFFYLFVSIPVVHKLACSGSVQAYSNSSFVKSEVCGNSILCKACLASYDELADFDHLQVSWDYKSDPLWNRVIQLSYFIFLAVFGNNYVRCLLMYFVSQYLNLWLSYFGYVKYSWFLHVVNFESISVEFVIIVVVFKAVLALKHIFLPCNNPSCKTCSKIARQTRIPIQVVVNGSMKTVYVHANGTGKLCKKHNFYCKNCDSYGFDHTFICDEIVRDLSNSIKQTVYATDRSYQEVTKVECTDGFYRFYVGEEFTAYDYDVKHKKYSSQEVLKTMFLLDDFIVYNPSGSSLASVRNVCVYFSQLIGRPIKIVNSELLEDLSVDFKGALFNAKKNVIKNSFNVDVSECKNLEECYKLCNLDVTFSTFEMAINNAHRFGILITDRSFNNFWPSKIKPGSSGVSAMDIGKCMTFDAKIVNAKVLTQRGKSVVWLSQDFSTLSSTAQKVLVKTFVEEGVNFSLTFNAVGSDEDLPYERFTESVSAKSGSGFFDVLKQLKQLFWCLVLFITLYGLCSVYSVATQSYIDSAEGYDYMVIKNGVVQSFDDSINCVHNTYKGFAVWFKAKHGFVPTFDKSCPIVLGTVFDLGNMRPIPDVPAYVALVGRSLVFAINAAFGVTNVCYDHTGAAVSKNSYFDTCVFNSACTTLTGIGGTVVYCAKQGLVEGAKLYSELLPDYYYEHASGNMVKIPAIIRSFGLRFVKTQATTYCRVGECTESQAGFCFGGDNWFVYDKEFGDGYICGSSTLGFFKNVFALFNSNMSVVATSGAMLANIVIACLAIAVCYGVLKFKKIFGDCTLLVVMIIVTLVVNNVSYFVTQNTFFMIVYAIIYYFTTRKLAYPGVLDAGFIIAYLNMAPWYVLVLYIMVFLYDSLPSLFKLKVTTNLFEGDKFVGSFESAAMGTFVIDMRSYETLVNSTSLDRIKSYANSFNKYKYYTGSMGEADYRMACYAHLGKALMDYSVSRNDMLYTPPTVSVNSTLQSGLRKMAQPSGVVEPCIVRVAYGNNVLNGLWLGDEVICPRHVIASDTSRVINYENELSSVRLHNFSIAKNNAFLGVVSAKYKGVNLVLKVNQVNPNTPEHKFKSVRPGESFNILACYEGCPGSVYGVNMRSQGTIKGSFIAGTCGSVGYVLENGTLYFVYMHHLELGNGSHVGSNLEGEMYGGYEDQPSMQLEGTNVMSSDNVVAFLYAALINGERWFVTNTSMTLESYNAWAKTNSFTEIVSTDAFNMLAAKTGYSVEKLLECIVRLNKGFGGRTILSYGSLCDEFTPTEVIRQMYGVNLQSGKVKSIFYPMMTAIAILFAFWLEFFMYTPFTWINPTFVSVVLAITTLVSVLLVAGIKHKMLFFMSFVMPSVILATAHNVVWDMTYYESLQVLVENVNTTFLPVDMQGVMLALFCVVVFVICTIRFFTCKQSWFSLFATTIFVMFNIVKLLGMIGEPWTDDHFLLCLVNMLTMLISLTTKDWFVVFASYKVAYYIVVYVMQPAFVQDFGFVKCVSIIYMACGYLFCCYYGILYWVNRFTCMTCGVYQFTVSPAELKYMTANNLSAPKTAYDAMILSFKLMGIGGGRNIKISTVQSKLTEMKCTNVVLLGLLSKMHVESNSKEWNYCVGLHNEINLCDDPDAVLEKLLALIAFFLSKHNTCDLSDLIESYFENTTILQSVASAYAALPSWIAYEKARADLEEAKKNDVSPQLLKQLTKACNIAKSEFEREASVQKKLDKMAEQAAASMYKEARAVDRKSKIVSAMHSLLFGMLKKLDMSSVNTIIEQARNGVLPLSIIPAASATRLIVVTPNLEVLSKVRQENNVHYAGAIWSIVEVKDANGAQVHLKEVTAANELNITWPLSITCERTTKLQNNEILPGKLKEKAVKASATIDGDAYGSGKALMASEGGKSFIYAFIASDSNLKYVKWESNNDVIPIELEAPLRFYVDGVNGPEVKYLYFVKSLNTLRRGAVLGYIGATVRLQAGKPTEHPSNSGLLTLCAFAPDPAKAYVDAVKRGMQPVTNCVKMLSNGAGNGMAITNGVESNTQQDSYGGASVCIYCRCHVEHPAIDGLCRFKGKFVQVPTGTQDPIRFCIENEVCVVCGCWLTNGCMCDRTSIQGTTIDQSYLNECGVLVQLDLEPCNGTDPDHVSRAFDIYNKDVACIGKFLKTNCSRFRNLDKHDAYYVVKRCTKSVMDHEQVCYNDLKDSGVVAEHDFFLYKEGRCEFGNVARKDLTKYTMMDLCYAIRNFDEKNCEVLKEILVTLGACNESFFENKDWFDPVENEAIHEVYARLGPIVANAMLKCVAFCDAIVEKGYIGIITLDNQDLNGNFYDFGDFVKTTPGFGCACVTSYYSYMMPLMGMTSCLESENFVKSDIYGADYKQYDLLAYDFTDHKEKLFHKYFKHWDRTYHPNCSDCTSDECIIHCANFNTLFSMTIPSTAFGPLVRKVHIDGVPVVVTAGYHFKQLGIVWNLDVKLDTMKLSMTDLLRFVTDPTLLVASSPALLDQRTVCFSIAALSTGVTYQTVKPGHFNKDFYDFITERGFFEEGSELTLKHFFFAQGGEAAMTDFNYYRYNRVTVLDICQAQFVYKIVGKYFECYDGGCINAREVVVTNYDKSAGYPLNKFGKARLYYETLSYEEQDALFALTKRNVLPTMTQMNLKYAISGKARARTVGGVSLLSTMTTRQYHQKHLKSIAATRNATVVIGSTKFYGGWDNMLKNLMRDVDNGCLMGWDYPKCDRALPNMIRMASAMILGSKHVGCCTHSDRFYRLSNELAQVLTEVVHCTGGFYFKPGGTTSGDGTTAYANSAFNIFQAVSANVNKLLGVDSNACNNVTVKSIQRKIYDNCYRSSSIDEEFVVEYFSYLRKHFSMMILSDDGVVCYNKDYADLGYVADINAFKATLYYQNNVFMSTSKCWVEPDLSVGPHEFCSQHTLQIVGPDGDYYLPYPDPSRILSAGVFVDDIVKTDNVIMLERYVSLAIDAYPLTKHPKPAYQKVFYTLLDWVKHLQKNLNAGVLDSFSVTMLEEGQDKFWSEEFYASLYEKSTVLQAAGMCVVCGSQTVLRCGDCLRRPLLCTKCAYDHVMGTKHKFIMSITPYVCSFNGCNVNDVTKLFLGGLSYYCMDHKPQLSFPLCANGNVFGLYKSSAVGSEDVEDFNKLAVSDWTNVEDYKLANNVKESLKIFAAETVKAKEESVKSEYAYAILKEVIGPKEIVLQWEASKTKPPLNRNSVFTCFQISKDTKIQLGEFVFEQSEYGSDSVYYKSTSTYKLTPGMIFVLTSHNVSPLKATILVNQEKYNTISKLYPVFNIAEAYNTLVPYYQMIGKQKFTTIQGPPGSGKSHCVIGLGLYYPQARIVYTACSHAAVDALCEKAAKNFNVDRCSRIIPQRIRVDCYTGFKPNNTNAQYLFCTVNALPEASCDIVVVDEVSMCTNYDLSVINSRLSYKHIVYVGDPQQLPAPRTLINKGVLQPQDYNVVTQRVCTLGPDVFLHKCYRCPAEIVKTVSALVYENKFVPVNPESKQCFKMFVKGQVQIESNSSINNKQLEVVKAFLAHNPKWRKAVFISPYNSQNYVARRLLGLQTQTVDSAQGSEYDYVIYTQTSDTQHATNVNRFNVAITRAKVGILCIMCDRTMYENLDFYELKDSKIGLQAKPETCGLFKDCSKSEQYIPPAYATTYMSLSDNFKTSDGLAVNIGTKDVKYANVISYMGFRFEANIPGYHTLFCTRDFAMRNVRAWLGFDVEGAHVCGDNVGTNVPLQLGFSNGVDFVVQTEGCVVTEKGNSIEVVKARAPPGEQFAHLIPLMRKGQPWHIVRRRIVQMVCDYFDGLSDILIFVLWAGGLELTTMRYFVKIGRPQKCECGKSATCYSSSQCVYACFKHALGCDYLYNPYCIDIQQWGYTGSLSMNHHEVCNIHRNEHVASGDAIMTRCLAIHDCFVKRVDWSIVYPFIDNEEKINKAGRIVQSHVMKAALKIFNPAAIHDVGNPKGIRCATTPIPWFCYDRDPINNNVRCLEYDYMVHGQMNGLMLFWNCNVDMYPEFSIVCRFDTRTRSKLSLEGCNGGALYVNNHAFHTPAYDRRAFAKLKPMPFFYYDDSNCELVDGQPNYVPLKSNVCITKCNIGGAVCKKHAALYRAYVEDYNMFMQAGFTIWCPQNFDTYMLWHGFVNSKALQSLENVAFNVVKKGAFTGLKGDLPTAVIADKIMVRDGPTDKCIFTNKTSLPTNVAFELYAKRKLGLTPPLTILRNLGVVATYKFVLWDYEAECPFSNFTKQVCSYTDLDSEVVTCFDNSIAGSFERFTTTKDAVLISNNAVKGLSAIKLQYGFLNDLPVSTVGNKPVTWYIYVRKNGEYVEQIDSYYTHGRTFETFKPRSTMEEDFLSMDTTLFIQKYGLEDYGFEHVVFGDVSKTTIGGMHLLISQVRLAKMGLFSVQEFMTNSDSTLKSCCITYADDPSSKNVCTYMDILLDDFVTIIKSLDLNVVSKVVDVIVDCKAWRWMLWCENSQIKTFYPQLQSAEWNPGYSMPTLYKIQRMCLERCNLYNYGAQVRLPDGITTNVVKYTQLCQYLNTTTVCVPHKMRVLHLGAAGASGVAPGSTVLRRWLPDDAILVDNDLRDYVSDADFSVTGDCTSLYIEDKFDLLISDLYDGSTKSIDGENTSKDGFFTYINGFIKEKLSLGGSAAIKITEFSWNKDLYELIQRFEYWTVFCTSVNTSSSEGFLIGINYLGPYCDKAIVDGNIMHANYIFWRNSTIMALSHNSVLDTPKFKCRCNNALIVNLKEKELNEMVVGLLRKGKLLIRNNGKLLNFGNHLVNVP
  
Inhibitor
Name:
BDBM50458467
Synonyms:
CHEMBL4212620
Type:
Small organic molecule
Emp. Form.:
C26H44N4O7
Mol. Mass.:
524.6502
SMILES:
CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O |r|
Structure:
Search PDB for entries with ligand similarity: