| Reaction Details |
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 | Report a problem with these data |
| Target | Replicase polyprotein 1ab |
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| Ligand | BDBM420298 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | FRET protease activity assay |
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| Ki | 4.0±0.37 nM |
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| Citation |  Boras, B; Jones, RM; Anson, BJ; Arenson, D; Aschenbrenner, L; Bakowski, MA; Beutler, N; Binder, J; Chen, E; Eng, H; Hammond, J; Hoffman, R; Kadar, EP; Kania, R; Kimoto, E; Kirkpatrick, MG; Lanyon, L; Lendy, EK; Lillis, JR; Luthra, SA; Ma, C; Noell, S; Obach, RS; O Brien, MN; O Connor, R; Ogilvie, K; Owen, D; Pettersson, M; Reese, MR; Rogers, T; Rossulek, MI; Sathish, JG; Steppan, C; Ticehurst, M; Updyke, LW; Zhu, Y; Wang, J; Chatterjee, AK; Mesecar, AD; Anderson, AS; Allerton, C Discovery of a Novel Inhibitor of Coronavirus 3CL Protease as a Clinical Candidate for the Potential Treatment of COVID-19. bioRxiv0:0 (2020) [PubMed] Article |
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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 |
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| Synonyms: | ORF1ab polyprotein | R1AB_IBVBC | pp1ab | rep |
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| Type: | Protein |
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| Mol. Mass.: | 744565.76 |
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| Organism: | IBV |
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| Description: | P0C6Y2 |
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| Residue: | 6629 |
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| Sequence: | MASSLKQGVSPKPRDVILVSKDIPEQLCDALFFYTSHNPKDYADAFAVRQKFDRSLQTGK
QFKFETVCGLFLLKGVDKITPGVPAKVLKATSKLADLEDIFGVSPLARKYRELLKTACQW
SLTVEALDVRAQTLDEIFDPTEILWLQVAAKIHVSSMAMRRLVGEVTAKVMDALGSNLSA
LFQIVKQQIARIFQKALAIFENVNELPQRIAALKMAFAKCARSITVVVVERTLVVKEFAG
TCLASINGAVAKFFEELPNGFMGSKIFTTLAFFKEAAVRVVENIPNAPRGTKGFEVVGNA
KGTQVVVRGMRNDLTLLDQKADIPVEPEGWSAILDGHLCYVFRSGDRFYAAPLSGNFALS
DVHCCERVVCLSDGVTPEINDGLILAAIYSSFSVSELVTALKKGEPFKFLGHKFVYAKDA
AVSFTLAKAATIADVLRLFQSARVIAEDVWSSFTEKSFEFWKLAYGKVRNLEEFVKTYVC
KAQMSIVILAAVLGEDIWHLVSQVIYKLGVLFTKVVDFCDKHWKGFCVQLKRAKLIVTET
FCVLKGVAQHCFQLLLDAIHSLYKSFKKCALGRIHGDLLFWKGGVHKIVQDGDEIWFDAI
DSVDVEDLGVVQEKSIDFEVCDDVTLPENQPGHMVQIEDDGKNYMFFRFKKDENIYYTPM
SQLGAINVVCKAGGKTVTFGETTVQEIPPPDVVPIKVSIECCGEPWNTIFKKAYKEPIEV
DTDLTVEQLLSVIYEKMCDDLKLFPEAPEPPPFENVALVDKNGKDLDCIKSCHLIYRDYE
SDDDIEEEDAEECDTDSGEAEECDTNSECEEEDEDTKVLALIQDPASIKYPLPLDEDYSV
YNGCIVHKDALDVVNLPSGEETFVVNNCFEGAVKPLPQKVVDVLGDWGEAVDAQEQLCQQ
EPLQHTFEEPVENSTGSSKTMTEQVVVEDQELPVVEQDQDVVVYTPTDLEVAKETAEEVD
EFILIFAVPKEEVVSQKDGAQIKQEPIQVVKPQREKKAKKFKVKPATCEKPKFLEYKTCV
GDLTVVIAKALDEFKEFCIVNAANEHMTHGSGVAKAIADFCGLDFVEYCEDYVKKHGPQQ
RLVTPSFVKGIQCVNNVVGPRHGDNNLHEKLVAAYKNVLVDGVVNYVVPVLSLGIFGVDF
KMSIDAMREAFEGCTIRVLLFSLSQEHIDYFDVTCKQKTIYLTEDGVKYRSIVLKPGDSL
GQFGQVYAKNKIVFTADDVEDKEILYVPTTDKSILEYYGLDAQKYVIYLQTLAQKWNVQY
RDNFLILEWRDGNCWISSAIVLLQAAKIRFKGFLTEAWAKLLGGDPTDFVAWCYASCTAK
VGDFSDANWLLANLAEHFDADYTNAFLKKRVSCNCGIKSYELRGLEACIQPVRATNLLHF
KTQYSNCPTCGANNTDEVIEASLPYLLLFATDGPATVDCDEDAVGTVVFVGSTNSGHCYT
QAAGQAFDNLAKDRKFGKKSPYITAMYTRFAFKNETSLPVAKQSKGKSKSVKEDVSNLAT
SSKASFDNLTDFEQWYDSNIYESLKVQESPDNFDKYVSFTTKEDSKLPLTLKVRGIKSVV
DFRSKDGFIYKLTPDTDENSKAPVYYPVLDAISLKAIWVEGNANFVVGHPNYYSKSLHIP
TFWENAENFVKMGDKIGGVTMGLWRAEHLNKPNLERIFNIAKKAIVGSSVVTTQCGKLIG
KAATFIADKVGGGVVRNITDSIKGLCGITRGHFERKMSPQFLKTLMFFLFYFLKASVKSV
VASYKTVLCKVVLATLLIVWFVYTSNPVMFTGIRVLDFLFEGSLCGPYKDYGKDSFDVLR
YCADDFICRVCLHDKDSLHLYKHAYSVEQVYKDAASGFIFNWNWLYLVFLILFVKPVAGF
VIICYCVKYLVLNSTVLQTGVCFLDWFVQTVFSHFNFMGAGFYFWLFYKIYIQVHHILYC
KDVTCEVCKRVARSNRQEVSVVVGGRKQIVHVYTNSGYNFCKRHNWYCRNCDDYGHQNTF
MSPEVAGELSEKLKRHVKPTAYAYHVVDEACLVDDFVNLKYKAATPGKDSASSAVKCFSV
TDFLKKAVFLKEALKCEQISNDGFIVCNTQSAHALEEAKNAAIYYAQYLCKPILILDQAL
YEQLVVEPVSKSVIDKVCSILSSIISVDTAALNYKAGTLRDALLSITKDEEAVDMAIFCH
NHDVDYTGDGFTNVIPSYGIDTGKLTPRDRGFLINADASIANLRVKNAPPVVWKFSELIK
LSDSCLKYLISATVKSGVRFFITKSGAKQVIACHTQKLLVEKKAGGIVSGTFKCFKSYFK
WLLIFYILFTACCSGYYYMEVSKSFVHPMYDVNSTLHVEGFKVIDKGVLREIVPEDTCFS
NKFVNFDAFWGRPYDNSRNCPIVTAVIDGDGTVATGVPGFVSWVMDGVMFIHMTQTERKP
WYIPTWFNREIVGYTQDSIITEGSFYTSIALFSARCLYLTASNTPQLYCFNGDNDAPGAL
PFGSIIPHRVYFQPNGVRLIVPQQILHTPYVVKFVSDSYCRGSVCEYTRPGYCVSLNPQW
VLFNDEYTSKPGVFCGSTVRELMFSMVSTFFTGVNPNIYMQLATMFLILVVVVLIFAMVI
KFQGVFKAYATTVFITMLVWVINAFILCVHSYNSVLAVILLVLYCYASLVTSRNTVIIMH
CWLVFTFGLIVPTWLACCYLGFIIYMYTPLFLWCYGTTKNTRKLYDGNEFVGNYDLAAKS
TFVIRGSEFVKLTNEIGDKFEAYLSAYARLKYYSGTGSEQDYLQACRAWLAYALDQYRNS
GVEIVYTPPRYSIGVSRLQSGFKKLVSPSSAVEKCIVSVSYRGNNLNGLWLGDTIYCPRH
VLGKFSGDQWNDVLNLANNHEFEVTTQHGVTLNVVSRRLKGAVLILQTAVANAETPKYKF
IKANCGDSFTIACAYGGTVVGLYPVTMRSNGTIRASFLAGACGSVGFNIEKGVVNFFYMH
HLELPNALHTGTDLMGEFYGGYVDEEVAQRVPPDNLVTNNIVAWLYAAIISVKESSFSLP
KWLESTTVSVDDYNKWAGDNGFTPFSTSTAITKLSAITGVDVCKLLRTIMVKNSQWGGDP
ILGQYNFEDELTPESVFNQIGGVRLQSSFVRKATSWFWSRCVLACFLFVLCAIVLFTAVP
LKFYVYAAVILLMAVLFISFTVKHVMAYMDTFLLPTLITVIIGVCAEVPFIYNTLISQVV
IFLSQWYDPVVFDTMVPWMFLPLVLYTAFKCVQGCYMNSFNTSLLMLYQFVKLGFVIYTS
SNTLTAYTEGNWELFFELVHTTVLANVSSNSLIGLFVFKCAKWMLYYCNATYLNNYVLMA
VMVNCIGWLCTCYFGLYWWVNKVFGLTLGKYNFKVSVDQYRYMCLHKINPPKTVWEVFST
NILIQGIGGDRVLPIATVQAKLSDVKCTTVVLMQLLTKLNVEANSKMHVYLVELHNKILA
SDDVGECMDNLLGMLITLFCIDSTIDLSEYCDDILKRSTVLQSVTQEFSHIPSYAEYERA
KNLYEKVLVDSKNGGVTQQELAAYRKAANIAKSVFDRDLAVQKKLDSMAERAMTTMYKEA
RVTDRRAKLVSSLHALLFSMLKKIDSEKLNVLFDQASSGVVPLATVPIVCSNKLTLVIPD
PETWVKCVEGVHVTYSTVVWNIDTVIDADGTELHPTSTGSGLTYCISGANIAWPLKVNLT
RNGHNKVDVVLQNNELMPHGVKTKACVAGVDQAHCSVESKCYYTNISGNSVVAAITSSNP
NLKVASFLNEAGNQIYVDLDPPCKFGMKVGVKVEVVYLYFIKNTRSIVRGMVLGAISNVV
VLQSKGHETEEVDAVGILSLCSFAVDPADTYCKYVAAGNQPLGNCVKMLTVHNGSGFAIT
SKPSPTPDQDSYGGASVCLYCRAHIAHPGSVGNLDGRCQFKGSFVQIPTTEKDPVGFCLR
NKVCTVCQCWIGYGCQCDSLRQPKSSVQSVAGASDFDKNYLNRVRGSSEARLIPLASGCD
PDVVKRAFDVCNKESAGMFQNLKRNCARFQELRDTEDGNLEYLDSYFVVKQTTPSNYEHE
KSCYEDLKSEVTADHDFFVFNKNIYNISRQRLTKYTMMDFCYALRHFDPKDCEVLKEILV
TYGCIEDYHPKWFEENKDWYDPIENSKYYVMLAKMGPIVRRALLNAIEFGNLMVEKGYVG
VITLDNQDLNGKFYDFGDFQKTAPGAGVPVFDTYYSYMMPIIAMTDALAPERYFEYDVHK
GYKSYDLLKYDYTEEKQELFQKYFKYWDQEYHPNCRDCSDDRCLIHCANFNILFSTLIPQ
TSFGNLCRKVFVDGVPFIATCGYHSKELGVIMNQDNTMSFSKMGLSQLMQFVGDPALLVG
TSNNLVDLRTSCFSVCALTSGITHQTVKPGHFNKDFYDFAEKAGMFKEGSSIPLKHFFYP
QTGNAAINDYDYYRYNRPTMFDICQLLFCLEVTSKYFECYEGGCIPASQVVVNNLDKSAG
YPFNKFGKARLYYEMSLEEQDQLFEITKKNVLPTITQMNLKYAISAKNRARTVAGVSILS
TMTNRQFHQKILKSIVNTRNASVVIGTTKFYGGWDNMLRNLIQGVEDPILMGWDYPKCDR
AMPNLLRIAASLVLARKHTNCCSWSERIYRLYNECAQVLSETVLATGGIYVKPGGTSSGD
ATTAYANSVFNIIQATSANVARLLSVITRDIVYDNIKSLQYELYQQVYRRVNFDPAFVEK
FYSYLCKNFSLMILSDDGVVCYNNTLAKQGLVADISGFREVLYYQNNVFMADSKCWVEPD
LEKGPHEFCSQHTMLVEVDGEPKYLPYPDPSRILGACVFVDDVDKTEPVAVMERYIALAI
DAYPLVHHENEEYKKVFFVLLAYIRKLYQELSQNMLMDYSFVMDIDKGSKFWEQEFYENM
YRAPTTLQSCGVCVVCNSQTILRCGNCIRKPFLCCKCCYDHVMHTDHKNVLSINPYICSQ
LGCGEADVTKLYLGGMSYFCGNHKPKLSIPLVSNGTVFGIYRANCAGSENVDDFNQLATT
NWSIVEPYILANRCSDSLRRFAAETVKATEELHKQQFASAEVREVFSDRELILSWEPGKT
RPPLNRNYVFTGYHFTRTSKVQLGDFTFEKGEGKDVVYYKATSTAKLSVGDIFVLTSHNV
VSLVAPTLCPQQTFSRFVNLRPNVMVPECFVNNIPLYHLVGKQKRTTVQGPPGSGKSHFA
IGLAVYFSSARVVFTACSHAAVDALCEKAFKFLKVDDCTRIVPQRTTVDCFSKFKANDTG
KKYIFSTINALPEVSCDILLVDEVSMLTNYELSFINGKINYQYVVYVGDPAQLPAPRTLL
NGSLSPKDYNVVTNLMVCVKPDIFLAKCYRCPKEIVDTVSTLVYDGKFIANNPESRECFK
VIVNNGNSDVGHESGSAYNTTQLEFVKDFVCRNKQWREAIFISPYNAMNQRAYRMLGLNV
QTVDSSQGSEYDYVIFCVTADSQHALNINRFNVALTRAKRGILVVMRQRDELYSALKFTE
LDSETSLQGTGLFKICNKEFSGVHPAYAVTTKALAATYKVNDELAALVNVEAGSEITYKH
LISLLGFKMSVNVEGCHNMFITRDEAIRNVRGWVGFDVEATHACGTNIGTNLPFQVGFST
GADFVVTPEGLVDTSIGNNFEPVNSKAPPGEQFNHLRVLFKSAKPWHVIRPRIVQMLADN
LCNVSDCVVFVTWCHGLELTTLRYFVKIGKEQVCSCGSRATTFNSHTQAYACWKHCLGFD
FVYNPLLVDIQQWGYSGNLQFNHDLHCNVHGHAHVASVDAIMTRCLAINNAFCQDVNWDL
TYPHIANEDEVNSSCRYLQRMYLNACVDALKVNVVYDIGNPKGIKCVRRGDVNFRFYDKN
PIVRNVKQFEYDYNQHKDKFADGLCMFWNCNVDCYPDNSLVCRYDTRNLSVFNLPGCNGG
SLYVNKHAFYTPKFDRISFRNLKAMPFFFYDSSPCETIQVDGVAQDLVSLATKDCITKCN
IGGAVCKKHAQMYAEFVTSYNAAVTAGFTFWVTNKLNPYNLWKSFSALQSIDNIAYNMYK
GGHYDAIAGEMPTVITGDKVFVIDQGVEKAVFVNQTTLPTSVAFELYAKRNIRTLPNNRI
LKGLGVDVTNGFVIWDYANQTPLYRNTVKVCAYTDIEPNGLVVLYDDRYGDYQSFLAADN
AVLVSTQCYKRYSYVEIPSNLLVQNGMPLKDGANLYVYKRVNGAFVTLPNTINTQGRSYE
TFEPRSDIERDFLAMSEESFVERYGKDLGLQHILYGEVDKPQLGGLHTVIGMYRLLRANK
LNAKSVTNSDSDVMQNYFVLSDNGSYKQVCTVVDLLLDDFLELLRNILKEYGTNKSKVVT
VSIDYHSINFMTWFEDGSIKTCYPQLQSAWTCGYNMPELYKVQNCVMEPCNIPNYGVGIT
LPSGILMNVAKYTQLCQYLLKTTICVPHNMRVMHFGAGSDKGVAPGSTVLKQWLPEGTLL
VDNDIVDYVSDAHVSVLSDCNKYNTEHKFDLVISDMYTDNDSKRKHEGVIANNGNDDVFI
YLSSFLRNNLALGGSFAVKVTETSWHEVLYDIAQDCAWWTMFCTAVNASSSEAFLIGVNY
LGASEKVKVSGKTLHANYIFWRNCNYLQTSAYSIFDVAKFDLRLKATPVVNLKTEQKTDL
VFNLIKCGKLLVRDVGNTSFTSDSFVCTM
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| BDBM420298 |
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| n/a |
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| Name | BDBM420298 |
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| Synonyms: | CVD-0006356 | PF-00835231 | PF-0835231 | US11524940, Compound 741 | US11753373, Compound A-5-d | WO2005113580-Ex-02 | WO2021205298, Compound 1 | cmdc.202100576, 6b |
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| Type | Small organic molecule |
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| Emp. Form. | C24H32N4O6 |
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| Mol. Mass. | 472.5341 |
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| SMILES | COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO |
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| Structure | 
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