seq stringlengths 9 7.18k | smiles stringlengths 1 1.98k | affinity_uM float32 0 1M | neg_log10_affinity_M float32 0 15 | smiles_can stringlengths 1 2.02k | affinity float32 -4.17 5.45 |
|---|---|---|---|---|---|
IQAKEYLENLNKELAKRTNVETEAAWAYRSAITDENEKKKNEISAELAKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDTLSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREFYDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLEDIFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSEIADIVSPFPEKPLVDVSAEMEKQAYTPLKMFQMGDDFFTSMNLTKLPQDFWDKSIIEKPTDGRDLVCHASAWDFYLIDDVRIKQCTRVTQDQLFTVHHELGHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKDYVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAFWKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYKSACIKAGQYDPDNVELPLDNCDIYGSARAGAAFHNMLSMGASKPWPDALEAFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWITSNKCVSSHHHHH | [NH3+]CCCC[C@@H](C(=O)N1CC=C[C@H]1C(=O)O)[NH2+][C@H](C(=O)O)CCc1ccccc1 | 0.018 | 7.744728 | [NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC=C[C@H]1C(=O)O | 0.794093 |
EDPPACGSIVPRREWRALASECRERLTRPVRYVVVSHTAGSHCDTPASCAQQAQNVQSYHVRNLGWCDVGYNFLIGEDGLVYEGRGWNIKGAHAGPTWNPISIGISFMGNYMNRVPPPRALRAAQNLLACGVALGALRSNYEVKGHRDVQPTLSPGDRLYEIIQTWSHYRA | OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O | 3.7 | 5.431798 | OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -0.688677 |
SWKVKEIVIMSVISIVFAVVYLLFTHFGNVLAGMFGPIAYEPIYGIWFIVSVIAAYMIRKPGAALVSEIIAALVECLLGNPSGPMVIVIGIVQGLGAEAVFLATRWKAYSLPVLMLAGMGSSVASFIYDLFVSGYAAYSPGYLLIMLVIRLISGALLAGLLGKAVSDSLAYTGVLNGMALGKELKKKRKRASEHASL | OCCC1=C(C)N(CS1)Cc1cnc(nc1N)C | 0.0045 | 8.346787 | CC1=C(CCO)SCN1Cc1cnc(C)nc1N | 1.180061 |
MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIED | N#N=NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(SCC(=O)NCCC2=CN=C3C2=CCC=C3)nc2c1ncnc2N | 0.5 | 6.30103 | [N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCC3=CN=C4C=CCC=C34)nc3c(N)ncnc32)[C@H](O)[C@@H]1O | -0.131431 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@H]([C@@H]([C@@H]1[NH2+]C[C@@H](C1)Oc1ccccc1)O)Cc1cc(F)cc(c1)F | 0.0007 | 9.154902 | COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | 1.698126 |
PGSMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL | N#Cc1cnc(nc1c1sc(nc1C)NC)Nc1ccc(c(c1)S(=O)(=O)N1CCOCC1)C | 0.123 | 6.910095 | CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1 | 0.259028 |
RKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLER | Clc1ccc(s1)c1onc(c1)Cn1c(cc2c1cccc2)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C | 0.003 | 8.522879 | CC(C)[NH+]1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 | 1.292949 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | Oc1cc(Oc2ccc(c(c2)Cl)Cl)cc(c1)O | 0.6 | 6.221849 | Oc1cc(O)cc(Oc2ccc(Cl)c(Cl)c2)c1 | -0.182192 |
TSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL | O=c1n(cnc2c1c1CCCCc1s2)Cc1nnn[nH]1 | 1,100 | 2.958607 | O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CCCC3 | -2.274188 |
YQLTCYFTNWAQYRPGLGRFMPDDINPCLCTHLIYAFAGMQNNEITTIEWNDVTLYQAFNGLKNKNSQLKTLLAIGGWNFGTAPFTAMVSTPENRQTFITSVIKFLRQYEFDGLDFDWEYPGSRGSPPQDKHLFTVLVQEMREAFEQEAKQINKPRLMVTAAVAAGISNIQSGYEIPQLSQYLDYIHVMTYDLHGSWEGYTGENSPLYKYPTDTGSNAYLNVDYVMNYWKDNGAPAEKLIVGFPTYGHNFILSNPSNTGIGAPTSGAGPAGPYAKESGIWAYYEICTFLKNGATQGWDAPQEVPYAYQGNVWVGYDNVKSFDIKAQWLKHNKFGGAMVWAIDLDDFTGTFCNQGKFPLISTLKKALGLQSASC | Brc1ccc(cc1)OCC[N@@H+]1CC[N@](CC1)[C@H]1N=NC(=N1)N | 1.69 | 5.772113 | NC1=N[C@@H](N2CC[NH+](CCOc3ccc(Br)cc3)CC2)N=N1 | -0.470508 |
DWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF | O=C(Nc1cc(ccc1O)S(=O)(=O)N)NCc1ccc(cc1)C | 0.2733 | 6.56336 | Cc1ccc(CNC(=O)Nc2cc(S(N)(=O)=O)ccc2O)cc1 | 0.036743 |
KTLKFMTASSPLSPKDPNEKLILQRLEKETGVHIDWTNYQSDFAEKRNLDISSGDLPDAIHNDGASDVDLMNWAKKGVIIPVEDLIDKYMPNLKKILDEKPEYKALMTAPDGHIYSFPWIEELGDGKESIHSVNDMAWINKDWLKKLGLEMPKTTDDLIKVLEAFKNGDPNGNGEADEIPFSFISGNGNEDFKFLFAAFGIGDNDDHLVVGNDGKVDFTADNDNYKEGVKFIRQLQEKGLIDKEAFEHDWNSYIAKGHDQKFGVYFTWDKNNVTGSNESYDVLPVLAGPSGQKHVARTNGMGFARDKMVITSVNKNLELTAKWIDAQYAPLQSVQNNWGTYGDDKQQNIFELDQASNSLKHLPLNGTAPAELRQKTEVGGPLAILDSYYGKVTTMPDDAKWRLDLIKEYYVPYMSNVNNYPRVFMTQEDLDKIAHIEADMNDYIYRKRAEWIVNGNIDTEWDDYKKELEKYGLSDYLAIKQKYYDQYQANK | OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O | 2.2 | 5.657578 | OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -0.543935 |
TSVRENILFGMGNPLLDISAVVDKDFLDKYSLKPNDQILAEDKHKELFDELVKKFKVEYHAGGSTQNSIKVAQWMIQQPHKAATFFGCIGIDKFGEILKRKAAEAHVDAHYYEQNEQPTGTCAACITGDNRSLIANLAAANCYKKEKHLDLEKNWMLVEKARVCYIAGFFLTVSPESVLKVAHHASENNRIFTLNLSAPFISQFYKESLMKVMPYVDILFGNETEAATFAREQGFETKDIKEIAKKTQALPKMNSKRQRIVIFTQGRDDTIMATESEVTAFAVLDQDQKEIIDTNGAGDAFVGGFLSQLVSDKPLTECIRAGHYAASII | CN(c1ccc(cc1)c1c(N)ncnc1C#Cc1ccc(nc1)N1CCOCC1)C | 0.068 | 7.167491 | CN(C)c1ccc(-c2c(N)ncnc2C#Cc2ccc(N3CCOCC3)nc2)cc1 | 0.424039 |
MSKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFEGINVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQHSKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHRDVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVDLQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLNAYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLLRYDHQERLTALEAMTHPYFQQVRAAENS | N#Cc1cnn2c1nc(Nc1ccccc1)nc2NCCC1=NC=NC1 | 0.36 | 6.443697 | N#Cc1cnn2c(NCCC3=NC=NC3)nc(Nc3ccccc3)nc12 | -0.03997 |
SAKDERAREILRGFKLNWMNLRDAETGKILWQGTEDLSVPGVEHEARVPKKILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNSTNTWQSLIEAAPESQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV | CC[C@@H]([C@@H](C(=O)N1O[C@]1(CSCC[C@H](CCC[C@@H](CCCC(C)C)C)C)C(=O)OC)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CO)C | 0.0037 | 8.431798 | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)C(=O)N1O[C@]1(CSCC[C@@H](C)CCC[C@H](C)CCCC(C)C)C(=O)OC | 1.23456 |
SHMASMKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSAGGPLLCPAGHAVGIFRTAVSTRGVAKAVDFIPVESLETTM | CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCc1c3CN(C(=O)O2)Cc3ccc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 | 0.958 | 6.018634 | CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 | -0.312469 |
DRGLASANVDFAFSLYKQLVLKAPDKNVIFSPLSISTALAFLSLGAHNTTLTEILKGLKFNLTETSEAEIHQSFQHLLRTLNQSSDELQLSMGNAMFVKEQLSLLDRFTEDAKRLYGSEAFATDFQDSAAAKKLINDYVKNGTRGKITDLIKDLDSQTMMVLVNYIFFKAKFEMPFDPQDTHQSRFYLSKKKYVMVPMMSLHHLTIPYFRDEELSCTVVQLNYTGNASALFILPDQDKMEEVEAMLSQETLARFFDSLEFREIGELYLPKFSISRDYNLNDILLQLGIEEAFTSKADLSGITGARNLAVSQVVHKAVLDVFEEGTEASAATALEVLFQ | NC(=O)C1=C(O)[C@@H]([NH+](C)C)[C@H]2[C@](C1=O)(O)C(=C1[C@H]([C@@H]2O)[C@@H](C)c2c(C1=O)c(O)ccc2)O | 86.699997 | 4.061981 | C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21 | -1.566838 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=N(=O)c1cnc(n1CCNS(=O)(=O)N)C | 0.0101 | 7.995678 | Cc1ncc([N+](=O)[O-])n1CCNS(N)(=O)=O | 0.954972 |
TLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPG | ONC(=O)CC1(CCOCC1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)Cl | 0.00017 | 9.769551 | O=C(CC1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1)NO | 2.092165 |
HQVLFQGFNWESWKQSGGWYNMMMGKVDDIAAAGVTHVWLPPPSHSVSNEGYMPGRLYDIDASKYGNAAELKSLIGALHGKGVQAIADIVINHRCADYKDSRGIYCIFEGGTSDGRLDWGPHMICRDDTKYSDGTANLDTGADFAAAPDIDHLNDRVQRELKEWLLWLKSDLGFDAWRLDFARGYSPEMAKVYIDGTSPSLAVAEVWDNMATGGDGKPNYDQDAHRQNLVNWVDKVGGAASAGMVFDFTTKGILNAAVEGELWRLIDPQGKAPGVMGWWPAKAVTFVDNHDTGSTQAMWPFPSDKVMQGYAYILTHPGIPCIFYDHFFNWGFKDQIAALVAIRKRNGITATSALKILMHEGDAYVAEIDGKVVVKIGPRYDVGAVIPAGFVTSAHGNDYAVWEK | OC[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1[C@H](O)[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)O)O | 250 | 3.60206 | C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]([NH2+][C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@@H](CO)OC[C@H](O)[C@H]3O)O[C@@H]2C)[C@@H]1O | -1.861684 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | Cc1onc(c1c1ccc(cc1)c1nc2n(c1NC(C)(C)C)ccnc2)C | 0.55 | 6.259637 | Cc1noc(C)c1-c1ccc(-c2nc3cnccn3c2NC(C)(C)C)cc1 | -0.157967 |
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRADMDDVVDADEYLIP | CC(n1c(C)nc2c1cc(nc2)Nc1ccnc(n1)OCC(S(=O)(=O)C)(C)C)C | 0.052 | 7.283997 | Cc1nc2cnc(Nc3ccnc(OCC(C)(C)S(C)(=O)=O)n3)cc2n1C(C)C | 0.498728 |
VNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQL | CO[C@@H]1CC/C=C/c2cccc(c2)COC(=O)[C@H]2[NH2+]N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)Cc1cccc(c1)O)CCC2 | 0.064 | 7.19382 | CO[C@@H]1CC/C=C/c2cccc(c2)COC(=O)[C@@H]2CCCN([NH2+]2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C | 0.440918 |
DDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERRAG | C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C1=CN=C2[C@@H]1C=CC=C2 | 0.479 | 6.319664 | C[N@H+]1[C@H]2CC[C@@H]1C[C@H](OC(=O)C1=CN=C3C=CC=C[C@H]13)C2 | -0.119485 |
AISLIAALAVDRVIGNENALPWNLPADLAWFKRNTLNKPVIYGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAAAGDVPEIFVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYSFEILERR | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N | 9.51 | 5.02182 | Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1 | -0.951506 |
RVSPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFP | OC(=O)c1ccc(cc1)CCSc1c(F)c(F)c(c(c1F)NC1CCCCCCC1)S(=O)(=O)N | 0.37 | 6.431798 | NS(=O)(=O)c1c(F)c(F)c(SCCc2ccc(C(=O)O)cc2)c(F)c1NC1CCCCCCC1 | -0.047598 |
SARIGEVKRETKETNVSVKINLDGHGVSDSSTGIPFLDHMLDQLASHGLFDVHVRATGDTHIDDHHTNEDVALAIGTALLKALGERKGINRFGDFTAPLDEALIHVSLDLSGRPYLGYNLEIPTQRVGTYDTQLVEHFFQSLVNTSGMTLHIRQLAGKNSHHIIEATFKAFARALRQATESDPRRGGTIPSSKGVLSRS | O[C@@H](CP(=O)(O)O)Cn1ncnc1 | 0.014 | 7.853872 | O=P(O)(O)C[C@H](O)Cn1cncn1 | 0.864063 |
STTLAIVRLDPGLPLPSRAHDGDAGVDLYSAEDVELAPGRRALVRTGVAVAVPFGMVGLVHPRSGLATRVGLSIVNSPGTIDAGYRGEIKVALINLDPAAPIVVHRGDRIAQLLVQRVELVELVEVSSFDEAGLASTSRGDGGHGSSGGHASL | O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(N[P@](=O)(OP(=O)(O)O)O)O)n1ccc(=O)[nH]c1=O | 0.2 | 6.69897 | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)N[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1 | 0.12368 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=N(=O)c1c(ncnc1Cl)Nc1ccc(cc1)S(=O)(=O)N | 0.17 | 6.769551 | NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1 | 0.168928 |
DNQCTVQVRLELGHRAQLRKKPTTEGFTHDWMVFVRGPEQCDIQHFVEKVVFWLHDSFPKPRRVCKEPPYKVEESGYAGFIMPIEVHFKNKEEPRKVCFTYDLFLNLEGNPPVNHLRCEKLTFNNPTTEFRYKLLRAGGVMVM | O=C(N1CCN(CC1)C(=O)c1cccs1)NCc1ccc(cc1)C[NH+]1CCCC1 | 18.1 | 4.742321 | O=C(NCc1ccc(C[NH+]2CCCC2)cc1)N1CCN(C(=O)c2cccs2)CC1 | -1.130686 |
IDYKFWYTQPVPKINDEFNESVNEPFISDNKVEDVRKDEYKLPPGYSWYVCDVKDEKDRSEIYTLLTDNYVEDDDNIFRFNYSAEFLLWALTSPNYLKTWHIGVKYDASNKLIGFISAIPTDICIHKRTIKMAEVNFLCVHKTLRSKRLAPVLIKEITRRINLENIWQAIYTAGVYLPKPVSDARYYHRSINVKKLIEIGFSSLNSRLTMSRAIKLYRVEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQFNLYAVFTKEEIAHWFLPIENVIYTYVNEENGKIKDMISFYSLPSQILGNDKYSTLNAAYSFYNVTTTATFKQLMQDAILLAKRNNFDVFNALEVMQNKSVFEDLKFGEGDGSLKYYLYNWKCASFAPAHVGIVLL | CCOC(=O)c1cnc2c(c1SCCC#N)cc(cc2)OC | 4.74 | 5.324222 | CCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N | -0.757642 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(Nc1c(F)c(F)c(c(c1F)F)F)Nc1ccc(cc1)S(=O)(=O)N | 0.05 | 7.30103 | NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1 | 0.509648 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT | Clc1ccc2c(c1)sc(c2)S(=O)(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C(=N)N | 0.0013 | 8.886057 | N=C(N)c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1 | 1.525775 |
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQT | OC(=O)c1cccc2c1occ2 | 6,400 | 2.19382 | O=C(O)c1cccc2ccoc12 | -2.764477 |
PVDFTGYWKMLVNENFEEYLRALDVNVALRKIANLLKPDKEIVQDGDHMIIRTLSTFRNYIMDFQVGKEFEEDLTGIDDRKCMTTVSWDGDKLQCVQKGEKEGRGWTQWIEGDELHLEMRVEGVVCKQVFKKVQHHHHHH | [NH3+]C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C | 0.0641 | 7.193142 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C[NH3+])C(C)(C)CCC1 | 0.440483 |
LPARICRDIELFHFDIGPFENMWPGIFVYMIHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNNGLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLHNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKRDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLNQWEKVIR | COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)Oc1ccc2c(c1)cccc2 | 0.012 | 7.920819 | COc1cc2ncnc(N3CC[C@@H](Oc4ccc5ccccc5c4)C3)c2cc1OC | 0.906981 |
RRALRLGVNGLPNSLEPVNAISNVGPRIVNQIFDTLIARDFFAKGAPGNAIDLVPALAESWERIDEKSVRFKLRQKVMFHDGVELTADDVAYTFSSERLWGPEAIKKIPLGKSYSLDFDEPVVEDKYTVTLRTKTPSYLIETFVASWMSRIVPKEYYKKLGAVDFGNKPVGTGPYKFVEFVAGDRVVLEANDAYWGPKPTASKITYQIVAEPATRVAGLISGEYDIITTLTPDDIQLINSYPDLETRGTLIENFHMFTFNMNQEVFKDKKLRRALALAVNRPIMVEALWKKQASIPAGFNFPNYGETFDPKRKAMEYNVEEAKRLVKESGYDGTPITYHTMGNYYANAMPALMMMIEMWKQIGVNVVMKTYAPGSFPPDNQTWMRNWSNGQWMTDAYATIVPEFGPNGQVQKRWGWKAPAEFNELCQKVTVLPNGKERFDAYNRMRDIFEEEAPAVILYQPYDVYAARKDVHWKPVSFEMMEFRNNLSFG | OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O[P@](=O)(Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C[C@@H]1O)O[P@@](=O)(NC(=O)[C@@H]([C@H](C(C)C)O)O)O)O | 1.5 | 5.823909 | CC(C)[C@H](O)[C@@H](O)C(=O)N[P@@](=O)(O)O[C@@H]1C[C@H](O)[C@H](n2cnc3c(N[P@](=O)(O)O[C@H]4[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)ncnc32)O1 | -0.437303 |
MKRAVITGLGIVSSIGNNQQEVLASLREGRSGITFSQELKDSGMRSHVWGNVKLDTTGLIDRKVVRFMSDASIYAFLSMEQAIADAGLSPEAYQNNPRVGLIAGSGGGSPRFQVFGADAMRGPRGLKAVGPYVVTKAMASGVSACLATPFKIHGVNYSISSACATSAHCIGNAVEQIQLGKQDIVFAGGGEELCWEMACEFDAMGALSTKYNDTPEKASRTYDAHRDGFVIAGGGGMVVVEELEHALARGAHIYAEIVGYGATSDGADMVAPSGEGAVRCMKMAMHGVDTPIDYLNSHGTSTPVGDVKELAAIREVFGDKSPAISATKAMTGHSLGAAGVQEAIYSLLMLEHGFIAPSINIEELDEQAAGLNIVTETTDRELTTVMSNSFGFGGTNATLVMRKL | CC(=O)c1sc(nc1C)Nc1ccccc1 | 25 | 4.60206 | CC(=O)c1sc(Nc2ccccc2)nc1C | -1.220605 |
ATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG | CO[C@H]1O[C@H](CNS(=O)(=O)c2c(C)cc(cc2C)C)[C@H]([C@@H]([C@@H]1O)O)O | 3.3 | 5.481486 | CO[C@H]1O[C@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H](O)[C@H](O)[C@@H]1O | -0.656823 |
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ | SCCC(=O)N1[C@H](C)CCC[C@@H]1C(=O)O | 800 | 3.09691 | C[C@@H]1CCC[C@H](C(=O)O)N1C(=O)CCS | -2.185525 |
YDNREIVMKYIHYKLSQRGYEWDASEVVHLTLRQAGDDFSRRYRRDFAEMSSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREMSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGP | Clc1ccc(cc1)C1=C(C[N@@H+]2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(c(c2)S(=O)(=O)C(F)(F)F)N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)CC(CC1)(C)C | 0.000044 | 10.356547 | CC1(C)CCC(c2ccc(Cl)cc2)=C(C[NH+]2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CC[NH+]5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1 | 2.468476 |
SWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYDPSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADDHGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGEPNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPPLLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLKGRKVRASFH | CCCCNC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)N | 0.395 | 6.403403 | CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl | -0.065802 |
DLKKIESYLDKLRIKEKDGEERKIYAEVLDGRTLKTLYKLSAKGYITAMGGVISTGKEANVFYADGVFDGKPVAMAVKIYRIEDKMDEYLYGDERFDMRRISPKEKVFIWTEKEFRNLERAKEAGVSVPQPYTYMKNVLLMEFIGEDELPAPTLVELGRELKELDVEGIFNDVVENVKRLYQEAELVHADLSEYNIMYIDKVYFIDMGQAVTLRHPMAESYLERDVRNIIRFFSKYGVKADFEEMLKEVKGE | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)C#N | 0.04 | 7.39794 | N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 | 0.571775 |
AGTSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWI | O=N(=O)c1ccc2c(c1)cn[nH]2 | 560 | 3.251812 | O=[N+]([O-])c1ccc2[nH]ncc2c1 | -2.08622 |
RQRFGRLELKRISGRGFKNDEEILIGNGTIQKIGIWDGEEEFHVRCGECRGILKKSQMRMEKLLINSAKKEDMKDLIILCMVFSQDTRMFQGVRGEINFLNRAGQLLSPMYQLQRYFLNRSNDLFDQWGYEESPKASELHGINELMNASDYTLKGVVVTKNVD | O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O | 14.1 | 4.850781 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 | -1.061155 |
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | OC[C@H]1O[C@@H](Sc2ccc(cc2)C)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1cc(F)c(c(c1)F)F)O | 5.2 | 5.283997 | Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1 | -0.78343 |
MKQKVVSIGDINVANDLPFVLFGGMNVLESRDLAMRICEHYVTVTQKLGIPYVFKASFDKANRSSIHSYRGPGLEEGMKIFQELKQTFGVKIITDVHEPSQAQPVADVVDVIQLPAFLARQTDLVEAMAKTGAVINVKKPQFVSPGQMGNIVDKFKEGGNEKVILCDRGANFGYDNLVVDMLGFSIMKKVSGNSPVIFDVTHALQCRDPFGAASGGRRAQVAELARAGMAVGLAGLFIEAHPDPEHAKCDGPSALPLAKLEPFLKQMKAIDDLVKGFEELDTSK | OC(=O)C[N@H+](CP(=O)(O)O)C[C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O | 0.4 | 6.39794 | O=C(O)C[N@@H+](C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)CP(=O)(O)O | -0.069304 |
GSKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | OCc1cnc([nH]1)CCCCNC(=O)OCc1ccccc1 | 11 | 4.958607 | O=C(NCCCCc1ncc(CO)[nH]1)OCc1ccccc1 | -0.99203 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFMKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)O)C | 0.0005 | 9.30103 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 1.791806 |
QSVDIHKDQIIFSEGDAGDCAYIIEKGRVLIYLTKDKEEIPLTILGEGEIFGEMALIDNQNRSASVRALEDVRLAIVTKQQVLERVSTADKVVQLLMRVLLKRLRRPGGSRISSALDQIKLENQIFQAFQNKEFELFYQPIVNLKNKTITGCEALLRWNSPQHGLVSPNLFIDIIENSSMVIPIGHWIINQALKDLRTIQDQLRLNKKERMADDFMMSINISGRQFTHSDFVNNLEDLREKHDLHTQNIKLEMTERIMMDGAIAIDALNQCRSLGYAISIDDFGTGFSGLQYLTQMPISFLKIDRSFVMKILSDPKSKAVVSSIIHLAHAMDIEVIAEGIEHHEEALVLETLGARFGQGYLFSKPVDLGRFLKLIKL | O[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c1[nH]c(=N)[nH]c2=O | 0.769 | 6.114074 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@H]4[C@H]3O)c2[nH]1 | -0.251285 |
GVEITEGVTVTAKGNTEGNTADLAIDGDLSTYWESSNDYKWIEVDLGGIYELSKIEIFNKDEAVYKYNIYASEDGENFNKIAYKNNDNVSDSNGNMHTIDNVRAGKIRIDVVQNSNSDRVNIAEINVFGKNTGESLPEVKKIATSNFSETPWATEYEKFNSDSAYANEKTLNEIKNLVGRVIGREFKDKFIFEIRDQLNGNDVFEVSDSGDGKVLIKGNNGVSLASGFNYYLKNYCNVSYNPIMGSNLKMPETMPSVGERVVIDTPYEHRYALNFCTYSYTMSFWDWDQYEEFLDWCAMNGVNLVLDIIGQEEVLRRTLNEFGYSDEEVKEFISGPAYFAWFYMQNMTGFGGPLPNDWFEQRAELGRKMHDRMQSFGINPVLQGYSGMVPRDFKEKNQEAQTISQGGWCGFDRPDMLKTYVNEGEADYFQKVADVFYEKQKEVFGDVTNFYGVDPFHEGGNTGDLDNGKIYEIIQNKMIEHDNDAVWVIQNWQGNPSNNKLEGLTKKDQAMVLDLFSEVSPDWNRLEERDLPWIWNMLHNFGGRMGMDAAPEKLATEIPKALANSEHMVGIGITPEAINTNPLAYELLFDMAWTRDQINFRTWTEDYIERRYGKTNKEILEAWNIILDTAYKKRNDYYQGAAESIINARPGFGIKSASTWGHSKIVYDKSEFEKAIEIFAKNYDEFKDSDAFLYDFADILKQLLANSAQEYYEVMCNAYNNGNGEKFKFVSGKFLELIKLQERVLSTRPEFLIGNWIEDARTMLKDSDDWTKDLFEFNARALVTTWGSRNNADGGGLKDYSNRQWSGLTEDYYYARWEKWINGLQAELDGGAKAPNIDWFKMEYDWVNKKSDTDKLYPTEASNENLGELAKIAMESYSVTNMDK | OC[C@H]1[NH2+]C[C@@H]([C@H]([C@@H]1O)O)NC(=O)C | 0.0036 | 8.443698 | CC(=O)N[C@H]1C[NH2+][C@H](CO)[C@@H](O)[C@@H]1O | 1.242188 |
VKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVRFMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLVKFDPDAPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGLE | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2c1[nH]cn2)O | 28.299999 | 4.548213 | OC[C@H]1c2[nH]cnc2[C@H](O)[C@@H](O)[C@@H]1O | -1.255125 |
DLPEIVASGDPVLHEKAREVDPGEIGSERIQKIIDDMIKVMRLAPCVGLAAPQIGVPLRIIVLEDTKEYISYAPKEEILAQERRHFDLMVMVNPVLKERSNKKALFFEGCESVDGFRAAVERYLEVVVTGYDRQGKRIEVNASGWQARILQHECDHLDGNLYVDKMVPRTFRTVDNLDLPLAEGCPKLGSHHH | CCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C)CC(=O)NO | 0.395 | 6.403403 | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | -0.065802 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | O=C([C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+])NCc1ccc(cc1)C(=N)N | 0.004 | 8.39794 | N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])Cc2ccccc2)cc1 | 1.212854 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVTFDDSQDKAVLKGGPLDGTYRLLQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTEGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLAECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O[C@@H]1NS(=O)(=O)c2c1cccc2 | 0.1 | 7 | O=S1(=O)N[C@@H](O)c2ccccc21 | 0.316664 |
GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNEEGSEEKGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)COP(=O)(O)O)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)[NH3+])CCCNC(=N)N | 17 | 4.769551 | C[C@@H](O)[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCC(N)=O)[C@@H](C)O)C(=O)O | -1.11323 |
GLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIHADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLHAGGKFDDNSGVGVSVVNALSQKLELVIQREGKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFWPSLETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFH | CCC(=O)Nc1nc(c(s1)c1csc(n1)Nc1ccc(cc1)C(=O)O)C | 6.6 | 5.180456 | CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1 | -0.849807 |
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ | CC[C@@H]1C(=NN(C1=O)c1nnn[nH]1)C | 3,000 | 2.522879 | CC[C@H]1C(=O)N(c2nnn[nH]2)N=C1C | -2.553524 |
QYAPQTQSGRTSIVHLFEWRWVDIALECERYLGPKGFGGVQVSPPNENVVVTNPSRPWWERYQPVSYKLCTRSGNENEFRDMVTRCNNVGVRIYVDAVINHMCGSGAAAGTGTTCGSYCNPGSREFPAVPYSAWDFNDGKCKTASGGIESYNDPYQVRDCQLVGLLDLALEKDYVRSMIADYLNKLIDIGVAGFRIDASKHMWPGDIKAVLDKLHNLNTNWFPAGSRPFIFQEVIDLGGEAIKSSEYFGNGRVTEFKYGAKLGTVVRKWSGEKMSYLKNWGEGWGFMPSDRALVFVDNHDNQRGHGAGGSSILTFWDARLYKVAVGFMLAHPYGFTRVMSSYRWARNFVNGEDVNDWIGPPNNNGVIKEVTINADTTCGNDWVCEHRWREIRNMVWFRNVVDGEPFANWWDNGSNQVAFGRGNRGFIVFNNDDWQLSSTLQTGLPGGTYCDVISGDKVGNSCTGIKVYVSSDGTAQFSISNSAEDPFIAIHAESKL | OC[C@H]1O[C@H](O[C@@H]2C(=C[C@@H]([C@@H]([C@H]2O)O)[NH2+][C@@H]2[C@@H](C)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O | 9.7 | 5.013228 | C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | -0.957013 |
SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKITEGVPSTAIREISLLKELNHPNIVKLLDVIHTNNKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | CC(n1c(C)ncc1c1ccnc(n1)Nc1ccc(cc1)S(=O)(=O)C)C | 0.004 | 8.39794 | Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C | 1.212854 |
KAAAPACPRFDDPVHAAADPRVDVERITPDPVWRTTCGTLYRSDSRGPAVVFEQGFLPKDVIDGQYDIESYVLVNQPSPYVSTTYDHDLYKTWYKSGYNYYIDAPGGVDVNKTIGDRHKWADQVEVAFPGGIRTEFVIGVCPVDKKTRTEKMSECVGNPHYEPWH | C[NH+](CC(=O)Nc1ccc2c(c1)c1ccccc1c(=O)[nH]2)C | 14 | 4.853872 | C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1 | -1.059173 |
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQA | N#Cc1cnn2c1nc(Nc1ccc(c(c1)NC(=O)C)N(CC[NH3+])C)cc2N[C@@H]1C=C1 | 0.000006 | 11.198596 | CC(=O)Nc1cc(Nc2cc(NC3C=C3)n3ncc(C#N)c3n2)ccc1N(C)CC[NH3+] | 3.008295 |
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQAEIAEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYADSQRPISLPSKGERNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQA | O=C(N[C@H](C(=O)Nc1ccc(cc1)c1[nH]nnn1)Cc1ccccc1)/C=C/c1cc(Cl)ccc1n1cnnn1 | 0.0019 | 8.721247 | O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nnn[nH]2)cc1 | 1.420119 |
EADCGLRPLFEKKSLEDKTERELLESYI | Oc1ccc2c(c1)sc(c2Cc1ccc(c(c1)Br)C[NH+]1CCCC1)c1ccc(cc1)OCC[NH+]1CCCC1 | 0.00081 | 9.091515 | Oc1ccc2c(Cc3ccc(C[NH+]4CCCC4)c(Br)c3)c(-c3ccc(OCC[NH+]4CCCC4)cc3)sc2c1 | 1.65749 |
ALPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKAQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD | NC(=N)NCCC[C@@H](C(=O)O)[NH3+] | 9 | 5.045757 | N=C(N)NCCC[C@H]([NH3+])C(=O)O | -0.93616 |
VPLIGSLPEARLRRVVGQLDPQRLWSTYLRPLLVVRTPGSPGNLQVRKFLEATLRSLTAGWHVELDPFTASTPLGPVDFGNVVATLDPRAARHLTLACHYDSKLFPPGSTPFVGATDSAVPCALLLELAQALDLELSRAKKQAAPVTLQLLFLDGEEALKEWGPKDSLYGSRHLAQLMESIPHSPGPTRIQAIELFMLLDLLGAPNPTFYSHFPRTVRWFHRLRSIEKRLHRLNLLQSHPQEVMYFQPGEPFGSVEDDHIPFLRRGVPVLHLISTPFPAVWHTPADTEVNLHPPTVHNLCRILAVFLAEYLGL | CC(=O)NCCc1cnc[nH]1 | 5.748 | 5.240483 | CC(=O)NCCc1cnc[nH]1 | -0.811325 |
LAFSPPFYPSPWANGQGEWAEAYQRAVAIVSQMTLDEKVNLTTGTGWELEKCVGQTGGVPRLNIGGMCLQDSPLGIRDSDYNSAFPAGVNVAATWDKNLAYLRGQAMGQEFSDKGIDVQLGPAAGPLGRSPDGGRNWEGFSPDPALTGVLFAETIKGIQDAGVVATAKHYILNEQEHFRQVAEAAGYGFNISDTISSNVDDKTIHEMYLWPFADAVRAGVGAIMCSYNQINNSYGCQNSYTLNKLLKAELGFQGFVMSDWGAHHSGVGSALAGLDMSMPGDITFDSATSFWGTNLTIAVLNGTVPQWRVDDMAVRIMAAYYKVGRDRLYQPPNFSSWTRDEYGFKYFYPQEGPYEKVNHFVNVQRNHSEVIRKLGADSTVLLKNNNALPLTGKERKVAILGEDAGSNSYGANGCSDRGCDNGTLAMAWGSGTAEFPYLVTPEQAIQAEVLKHKGSVYAITDNWALSQVETLAKQASVSLVFVNSDAGEGYISVDGNEGDRNNLTLWKNGDNLIKAAANNCNNTIVVIHSVGPVLVDEWYDHPNVTAILWAGLPGQESGNSLADVLYGRVNPGAKSPFTWGKTREAYGDYLVRELNNGNGAPQDDFSEGVFIDYRGFDKRNETPIYEFGHGLSYTTFNYSGLHIQVLNAVATETGAAPTFGQVGNASDYVYPEGLTRISKFIYPWLNSTDLKASSGDPYYGVDTAEHVPEGATDGSPQPVLPAGGGSGGNPRLYDELIRVSVTVKNTGRVAGDAVPQLYVSLGGPNEPKVVLRKFDRLTLKPSEETVWTTTLTRRDLSNWDVAAQDWVITSYPKKVHVGSSSRQLPLHAALPKVQ | O[C@@H]1[C@@H](O)[C@H]2CC[C@@]([C@H]1O)([NH2+]2)O | 4,600 | 2.337242 | O[C@H]1[C@H]2CC[C@](O)([NH2+]2)[C@@H](O)[C@@H]1O | -2.672532 |
ADCGLRPLFEKKSLEDKTERELLESYID | C[C@H](N1CC[C@@H](C1=O)NS(=O)(=O)/C=C/c1ccc(s1)Cl)C(=O)N1CCOCC1 | 0.367 | 6.435334 | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O | -0.045332 |
KNRDMPLDSDVFRVPPGYNAPQQVHITQGDLVGRAMIISWVTMDEPGSSAVRYWSEKNGRKRIAKGKMSTYRFFNYSSGFIHHTTIRKLKYNTKYYYEVGLRNTTRRFSFITPPQTGLDVPYTFGLIGDLGQSFDSNTTLSHYELSPKKGQTVLFVGDLSYADRYPNHDNVRWDTWGRFTERSVAYQPWIWTAGNHEIEFAPEINETEPFKPFSYRYHVPYEASQSTSPFWYSIKRASAHIIVLSSYSAYGRGTPQYTWLKKELRKVKRSETPWLIVLMHSPLYNSYNHHFMEGEAMRTKFEAWFVKYKVDVVFAGHVHAYERSERVSNIAYKITNGLCTPVKDQSAPVYITIGDAGNYGVIDSNMIQPQPEYSAFREASFGHGMFDIKNRTHAHFSWNRNQDGVAVEADSVWFFNRHWYPVDDS | OC(=O)c1cncc(c1)c1ccccc1 | 37 | 4.431798 | O=C(O)c1cncc(-c2ccccc2)c1 | -1.329756 |
ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPPYTDGAKLVEPEWFKWSQQKRNEEAKKLLAEAGFTADKPLTFDLLYNTSDLHKKLAIAVASIWKKNLGVNVNLENQEWKTFLDTRHQGTFDVARAGWCADYNEPTSFLNTMLSDSSNNTAHYKSPAFDKLIADTLKVADDTQRSELYAKAEQQLDKDSAIVPVYYYVNARLVKPWVGGYTGKDPLDNIYVKNLYIIKH | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CC[NH3+])[NH3+] | 3.44 | 5.463441 | [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O | -0.668391 |
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGD | COC(=O)c1c(OCCCCNC(=O)[C@H](Cc2ccc(c(c2)O)OCC(=O)O)NC(=O)C)cccc1O | 9 | 5.045757 | COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(O)c1)NC(C)=O | -0.93616 |
APITAYSQQTRGLLGCIITSLTGRDKNQVDGEVQVLSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWPAPPGARSMTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHVVGIFRAAVCTRGVAKAVDFIPVESMETTMRAS | COc1ccc2c(c1)nc(cc2O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OC1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)O)c1csc(n1)NC(=O)C(C)C | 0.00189 | 8.723538 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O | 1.421588 |
PTAREENVYMAKLAEQAERYEEMVEFMEKVSNSLGSEELTVEERNLLSVAYKNVIGARRASWRIISSIEQKEESRGNEEHVNSIREYRSKIENELSKICDGILKLLDAKLIPSAASGDSKVFYLKMKGDYHRYLAEFKTGAERKEAAESTLTAYKAAQDIATTELAPTHPIRLGLALNFSVFYYEILNSPDRACNLAKQAFDEAIAELDTLGEESYKDSTLIMQLLRDNLTLWT | COC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]3CC[C@](C3=C[C@@]3(C2=C(CC3)C(C)C)C)(O)COC)[C@@H]([C@@H]2[C@]31O[C@@H]([C@](O3)(C)CCOC=O)O2)O | 2.5 | 5.60206 | COC[C@@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@]3(C)C=C3[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@H](O)[C@H]2O[C@H]3O[C@@]12O[C@@]3(C)CCOC=O | -0.579526 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(CN(S(=O)(=O)c1ccc2c(c1)OCO2)C[C@H]([C@@H](NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(=O)C)Cc1ccccc1)O)C | 0.000006 | 11.221848 | CC(=O)c1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC2=O)c1 | 3.023202 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF | COC(=O)N[C@H](C(=O)N[N@@H+](Cc1ccc(cc1)c1cccnc1)CCC[C@@]1(O)Cc2ccc(cc2)C/C=C\CNC(=O)[C@@H](NC1=O)C(C)C)C(C)(C)C | 0.02 | 7.69897 | COC(=O)N[C@H](C(=O)N[N@H+](CCC[C@@]1(O)Cc2ccc(cc2)C/C=C\CNC(=O)[C@H](C(C)C)NC1=O)Cc1ccc(-c2cccnc2)cc1)C(C)(C)C | 0.764759 |
GDIVSEKKPATEVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKNHIADLKKEIEILRNLYHENIVKYKGICTENGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK | O=C([C@@H]1CCC[N@H+]1C(C)C)N1CC[C@H](CC1)n1cnc2c1C1=CC=N[C@H]1N=C2 | 0.022 | 7.657578 | CC(C)[N@@H+]1CCC[C@H]1C(=O)N1CCC(n2cnc3c2C2=CC=N[C@H]2N=C3)CC1 | 0.738223 |
ADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLPCFRPTNITLEERRLIASPWFAASFCVVGLASNLLALSVLAGATRSSFLTFLCGLVLTDFLGLLVTGTIVVSQHAALFEWHAVDPGCRLCRFMGVVMIFFGLSPLLLGAAMASERYLGITRPFSRPAVASQRRAWATVGLVWAAALALGLLPLLGVGRYTVQYPGSWCFLTLGAESGDVAFGLLFSMLGGLSVGLSFLLNTVSVATLCHVYHGMKKYTCTVCGYIYNPEDGDPDNGVNPGTDFKDIPDDWVCPLCGVGKDQFEEVEERDSEVEMMAQALGIMVVASVCWLPLLVFIAQTVLRNPPAMSPAGQLSRTTEKELLIYLRVATWNQILDPWVYILFRRAVLRRLQPRL | OC(=O)CCn1c2CC[C@H](Cc2c2c1cccc2)NS(=O)(=O)c1ccc(cc1)F | 0.011 | 7.958607 | O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 | 0.931207 |
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@H]1O)NC(=O)c1c(F)c(F)c(c(c1F)F)OC)O | 0.88 | 6.055517 | COc1c(F)c(F)c(C(=O)N[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O)O[C@H](CO)[C@@H]2O)c(F)c1F | -0.288824 |
QLLESGPGLVKPSETLSLTCTVSGGSIWGWIRQPPGKGLEWIGSIYSSGSTYYNPSLKSRVTTSVDTSKNQFSLRLSSVTAADTAVYYCVAWFGDLLSLKGVELWGQGTLVTVSSASTKGPSVFPLALGCLVKDYFPEPVTVSWNLTSGVHTFPAVLQSSGLYSLSSVVTCNVDHKPSNTKV | C[N@@H+]1CCC[C@H]1c1cccnc1 | 0.0074 | 8.130768 | C[N@@H+]1CCC[C@H]1c1cccnc1 | 1.041576 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT | NC(=N)NC(=O)c1nc(c2cc3c(o2)cccc3)c(nc1N)N1CCCCCC1 | 0.183 | 6.737549 | N=C(N)NC(=O)c1nc(-c2cc3ccccc3o2)c(N2CCCCCC2)nc1N | 0.148412 |
MHPRFQTAFAQLADNLQSALEPILADKYFPALLTGEQVSSLKSATGLDEDALAFALLPLAAACARTPLSNFNVGAIARGVSGTWYFGANMEFIGATMQQTVHAEQSAISHAWLSGEKALAAITVNYTPCGHCRQFMNELNSGLDLRIHLPGREAHALRDYLPDAFGPKDLEIKTLLMDEQDHGYALTGDALSQAAIAAANRSHMPYSKSPSGVALECKDGRIFSGSYAENAAFNPTLPPLQGALILLNLKGYDYPDIQRAVLAEKADAPLIQWDATSATLKALGCHSIDRVLLA | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C=CCNC1=O | 30 | 4.522879 | O=C1NCC=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -1.271366 |
SCPTHADSLNNLANIKREQGNIEEAVRLYRKALEVFPEFAAAHSNLASVLQQQGKLQEALMHYKEAIRISPTFADAYSNMGNTLKEMQDVQGALQCYTRAIQINPAFADAHSNLASIHKDSGNIPEAIASYRTALKLKPDFPDAYCNLAHCLQIVCDWTDYDERMKKLVSIVADQLEKNRLPSVHPHHSMLYPLSHGFRKAIAERHGNLCLDKINVLHKPPYEHPKDLKLSDGRLRVGYVSSDFGNHPTSHLMQSIPGMHNPDKFEVFCYALSPDDGTNFRVKVMAEANHFIDLSQIPCNGKAADRIHQDGIHILVNMNGYTKGARNELFALRPAPIQAMWLGYPGTSGALFMDYIITDQETSPAEVAEQYSEKLAYMPHTFFIGDHANMFPHLKKKAVIDFKIYDNRIVLNGIDLKAFLDSLPDVKIVKMLNMPVIPMNTIAEAVIEMINRGQIQITINGFSISNGLATTQINNKAATGEEVPRTIIVTTRSQYGLPEDAIVYCNFNQLYKIDPSTLQMWANILKRVPNSVLWLLRFPAVGEPNIQQYAQNMGLPQNRIIFSPVAPKEEHVRRGQLADVCLDTPLCNGHTTGMDVLWAGTPMVTMPGETLASRVAASQLTCLGCLELIAKNRQEYEDIAVKLGTDLEYLKKVRGKVWKQRISSPLFNTKQYTMELERLYLQMWEHYAAGNKPDHMIK | OC(=O)CN(C(=O)[C@@H](c1ccccc1OCCCCC(=O)O)NS(=O)(=O)c1ccc2c(c1)ccc(=O)[nH]2)Cc1cccs1 | 0.045 | 7.346787 | O=C(O)CCCCOc1ccccc1[C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N(CC(=O)O)Cc1cccs1 | 0.538982 |
MEMILEEKDASDWIYRGEGGANLVLAYAGSSPLFVGKVIRIQKARRNDKAIKNSNGVVSVLTSDEQHLWRENNELISSPNKEVLEQRYVQNVIIPLLGPKHVDAGVRVSVSKEFLECVDKKVTKQRPLARVNAANVDTSHDSALILNDHSLFSQGITSGGDCISVEIKPKCGFLPTSRFIGKENMLKTSVSRFKMHQLLKLEYIEISEESEYDPLDLFSGSKERVLEAIKALYSTPQNNFRVFLNGSLILGGSGESTGRTSPEIGYAFEDALKGFIQSEDGHRTECFLQLVSDAVYGSGVLDRLLEIQKLDKLDIEGAIHCYYDIINQPCPICREGRPLEAELSLHALPLDESLKIVKEYLIAATAKDCSIMISFQSRNAWDSEPGDYVSLKPTNQTFDYKVHFIDLSLKPLKRMESYYKLDKKIISFYNRKQ | O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(NP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 37 | 4.431798 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O | -1.329756 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | Nc1ccc2c(c1)nc1c(c2)ccc(c1)N | 530 | 3.275724 | Nc1ccc2cc3ccc(N)cc3nc2c1 | -2.070891 |
PSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAPTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGVNTVNLSTMAAIVVAAAGVPVVKHGNRAASSLSGGADTLEALGVRIDLGPDLVARSLAEVGIGFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGLSSRAEWLPAWEEGLRRASAAIDTGAAEQLLARWVRFGRQ | OC(=O)c1c(cccc1Nc1ccccc1C(=O)O)Nc1ccccc1C(=O)O | 6.2 | 5.207608 | O=C(O)c1ccccc1Nc1cccc(Nc2ccccc2C(=O)O)c1C(=O)O | -0.832401 |
MRIDIVTIFPACLDPLRQSLPGKAIESGLVDLNVHDLRRWTHDVHHSVDDAPYGGGPGMVMKAPVWGEALDEICSSETLLIVPTPAGVLFTQATAQRWTTESHLVFACGRYEGIDQRVVQDAARRMRVEEVSIGDYVLPGGESAAVVMVEAVLRLLAGLLEGPSYTRPASWRGLDVPEVLLSGDHARIAAWRREVSLQRTRERRPDLS | CCCCCCCC[NH2+]Cc1ccc(cc1)CNC(=O)c1csc2c1c(=O)nc[nH]2 | 0.19 | 6.721246 | CCCCCCCC[NH2+]Cc1ccc(CNC(=O)c2csc3[nH]cnc(=O)c23)cc1 | 0.137961 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF | CC[C@@H](CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C | 0.000026 | 10.58336 | CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 | 2.61388 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]([C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1ccccn1)C)O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1ccccn1)C | 0.000011 | 10.958608 | CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C | 2.854444 |
DASGVRLAIVASSWHGKICDALLDGARKVAAGCGLDDPTVVRVLGAIEIPVVAQELARNHDAVVALGVVIRGQTPHFDYVCDAVTQGLTRVSLDSSTPIANGVLTTNTEEQALDRAGLPTSAEDKGAQATVAALATALTLRELRAHS | OC[C@H]([C@H]([C@@H](Cn1c2[nH]c(=O)[nH]c(=O)c2n(c1=O)CCCCCOP(=O)(O)O)O)O)O | 2.11 | 5.675717 | O=c1[nH]c(=O)c2c([nH]1)n(C[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)n2CCCCCOP(=O)(O)O | -0.532306 |
MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAAAINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK | Cc1ccccc1C | 470 | 3.327902 | Cc1ccccc1C | -2.037441 |
MHHHHHHMSTNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT | COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@H](CC2)NC(=O)C)OC)c1OC | 46 | 4.337242 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | -1.390374 |
SFDQQGVFVKGYAMLGVTGPDLDGQDEGESGFYRTTFNCNELPTDECLWAWQKNQDIPQLTSISWSPSSQRTEWVYVRLGYDITQYNFFLDQTEGMTDAETLRQRAEIRFLRALHYWYFLDLFGKAPFKEHFSNDLPVEKKGTELYTYIQNELNEIEADMYEPRQAPFGRADKAANWLLRARLYLNAGVYTGQTDYAKAEEYASKVIGSAYKLCTNYSELFMADNDENENAMQEIILPIRQDGVKTRNYGGSTYLVCGTRVAGMPRMGTTNGWSCIFARAAMVQKFFSNLEDVPMLPADVEIPTKGLDTDEQIDAFDAEHGIRTEDMIKAAGDDRALLYSGVGGGRRKIQTDAISGFTDGLSIVKWQNYRSDGKPVSHATYPDTDIPLFRLAEAYLTRAEAIFRQGGDATGDINELRKRANCTRKVQTVTEQELIDEWAREFYLEGRRRSDLVRFGMFTTNKYLWDWKGGAMNGTSVASYYNKYPIPVSDINNNRNMSQNEGYK | OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O | 1,040 | 2.982967 | OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -2.258571 |
ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPPYTDGAKLVEPEWFKWSQQKRNEEAKKLLAEAGFTADKPLTFDLLYNTSDLHKKLAIAVASIWKKNLGVNVNLENQEWKTFLDTRHQGTFDVARAGWCADYNEPTSFLNTMLSDSSNNTAHYKSPAFDKLIADTLKVADDTQRSELYAKAEQQLDKDSAIVPVYYYVNARLVKPWVGGYTGKDPLDNIYVKNLYIIKH | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])Cc1cccc2c1cccc2)[NH3+] | 0.2 | 6.69897 | [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)O | 0.12368 |
MTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDSIDVYGDIQFLNQIKEDIQSIEKYPYEYHHFQSDRRIMMALQHVAQHKNIAFQSFYNLIDTVYKDQHFTMFETDAELFGYCYGVAGTVGEVLTPILSDHETHQTYDVARRLGESLQLINILRDVGEDFENERIYFSKQRLKQYEVDIAEVYQNGVNNHYIDLWEYYAAIAEKDFRDVMDQIKVFSIEAQPIIELAARIYIEILDEVRQANYTLHERVFVEKRKKAKLFHEINSKY | O=C(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)CC1(CCCC1)CC(=O)O | 0.27 | 6.568636 | O=C(O)CC1(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CCCC1 | 0.040126 |
LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI | C/C=C/CCC/C=C/CCCCC(=O)O | 0.193 | 6.714443 | C/C=C/CCC/C=C/CCCCC(=O)O | 0.133599 |
CPNVLNDPVNVRINCIPEQFPTEGICAQRGCCWRPWNDSLIPWCFFVDNHGYNVQDMTTTSIGVEAKLNRIPSPTLFGNDINSVLFTTQNQTPNRFRFKITDPNNRRYEVPHQYVKEFTGPTVSDTLYDVKVAQNPFSIQVIRKSNGKTLFDTSIGPLVYSDQYLQISARLPSDYIYGIGEQVHKRFRHDLSWKTWPIFTRDQLPGDNNNNLYGHQTFFMCIEDTSGKSFGVFLMNSNAMEIFIQPTPIVTYRVTGGILDFYILLGDTPEQVVQQYQQLVGLPAMPAYWNLGFQLSRWNYKSLDVVKEVVRRNREAGIPFDTQVTDIDYMEDKKDFTYDQVAFNGLPQFVQDLHDHGQKYVIILDPAISIGRRANGTTYATYERGNTQHVWINESDGSTPIIGEVWPGLTVYPDFTNPNCIDWWANECSIFHQEVQYDGLWIDMNEVSSFIQGSTKGCNVNKLNYPPFTPDILDKLMYSKTICMDAVQNWGKQYDVHSLYGYSMAIATEQAVQKVFPNKRSFILTRSTFAGSGRHAAHWLGDNTASWEQMEWSITGMLEFSLFGIPLVGADICGFVAETTEELCRRWMQLGAFYPFSRNHNSDGYEHQDPAFFGQNSLLVKSSRQYLTIRYTLLPFLYTLFYKAHVFGETVARPVLHEFYEDTNSWIEDTEFLWGPALLITPVLKQGADTVSAYIPDAIWYDYESGAKRPWRKQRVDMYLPADKIGLHLRGGYIIPIQEPDVTTTASRKNPLGLIVALGENNTAKGDFFWDDGETKDTIQNGNYILYTFSVSNNTLDIVCTHSSYQEGTTLAFQTVKILGLTDSVTEVRVAENNQPMNAHSNFTYDASNQVLLIADLKLNLGRNFSVQW | OC[C@@H]([C@H]([C@H]([C@@H]([C@@H](C[S@@H]1C[C@H]([C@@H]([C@H]1CO)O)O)O)OS(=O)(=O)O)O)O)O | 0.6 | 6.221849 | O=S(=O)(O)O[C@H]([C@H](O)C[S@@H]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@H](O)[C@H](O)[C@@H](O)CO | -0.182192 |
GKETITVMGPAEDLDDAQGAWLKTECEAFAKANPDFNIEFKYVTSSESDAKDVVTKDPKAAADVYMFANDQLEPLIKANAIAKLGGDTAEYVKSSNSEAMAATVTYDGDIYAVPYTSNTWFMYYDKRVFSEDDVKSLDTMLTKGKVSFPFDNGWYLNAFYAANGCTIFGDGTDKAAGYDFSGDKGTAVTNYIVDLFANPNFVMDNNEGSLGLAGLKDGSINAYFNGNWNYDKVKEALGEENVGVAALPTINIGGKDCQLKAFLGSKAIGVNPNCKNQEVAVKLAAFLGSEDAQLAHFKLRGQAPVNKDLATNEEVAADPVAAAMAKVSSDCSVAQPIIDMSGYWDAATPFGDAFQNGAEGQITKDNAAQKTEDFNTQLNDSLK | OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1C[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O | 0.288 | 6.540607 | C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 0.022157 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGEQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT | O=C1N(CCC[N+](C)(C)C)C(=O)[C@@H]2[C@H]1[C@H](c1noc(c1)c1ccc(s1)Cl)[N@@H+]1[C@H]2CCC1 | 0.009 | 8.045757 | C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCC[N@@H+]1[C@H]2c1cc(-c2ccc(Cl)s2)on1 | 0.987077 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | NC(=O)c1ccc(cc1)S(=O)(=O)N([C@H]1C[NH2+]C[C@@H]1N(S(=O)(=O)c1ccc(cc1)C(=O)N)Cc1ccccc1)Cc1ccccc1 | 0.26 | 6.585027 | NC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2C[NH2+]C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1 | 0.050633 |
GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA | COc1cnccc1c1c2cc(ccc2n(c1c1ccccc1)CCC(=O)O)C1CC1 | 0.1 | 7 | COc1cnccc1-c1c(-c2ccccc2)n(CCC(=O)O)c2ccc(C3CC3)cc12 | 0.316664 |
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.