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 |
|---|---|---|---|---|---|
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | CNC(=O)c1cc(cc(c1O)NS(=O)(=O)c1cc(Br)cc(c1O)Cl)C1(C#N)CCC1 | 0.069 | 7.161151 | CNC(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O | 0.419974 |
SVGWPSRLSGVRLHLVTGKGGTGKSTIAAALALTLAAGGRKVLLVEVEGRQGIAQLFDVPPLPYQELKIATAERGGQVNALAIDIEAAFLEYLDMFYNLGIAGRAMRRIGAVEFATTIAPGLRDVLLTGKIKETVVRLDKNKLPVYDAIVVDAPPTGRIARFLDVTKAVSDLAKGGPVHAQSEGVVKLLHSNQTAIHLVTLLEALPVQETLEAIEELAQMELPIGSVIVNRNIPAHLEPQDLAKAAEGEVDADSVRAGLLTAGVKLPDADFAGLLTETIQHATRITARAEIAQQLDALQVPRLELPTVSDGVDLGSLYELSESLAQQGVR | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(O[P@](=O)(S)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 2.8 | 5.552842 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)S)[C@@H](O)[C@H]1O | -0.611079 |
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | CCCC[C@@H](C(=O)N[C@H](C(C(C(=O)NC)(F)F)(O)O)CC1CCCCC1)NC(=O)[C@@H](NC(=O)N1CCOCC1)Cc1ccccc1 | 0.011 | 7.958607 | CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)(O)C(F)(F)C(=O)NC | 0.931207 |
SMEMIEKAPTDLEDRDKAPHLLLLAGIQGDEPGGFNATNLFLMHYSVLKGLVEVVPVLNKPSMLRNHRGLYGDMNRKFAALDKKDPEYPTIQEIKSLIAKPNIDAVLHLHDGGGYYRPVYVDAMLNPKRWGNCFIIDQDEVKGAKFPNLLAFANNTIESINAHLLHPIEEYHLKNTRTAQGDTEMQKALTFYAINQKKSAFANEASKELPLASRVFYHLQAIEGLLNQLNIPFKRDFELNPSSVHALINDKSLWAKISSLPKIPLFNLRPRLNHFPLPHNTKIPQIPIESNAYIVGLVKNKQEVFLKYGNKLMTRLSPFYIEFDPSLEEVKMQIDNKDQMVKIGSVVEVKESFYIHAMDNIRANVIGFSVSNENKPNEAGYTIRFKDFQKRFSLDKQERIYRIEFYKNNAFSGMILVKFV | CC(=O)N[C@@H](C(=O)O)CC[P@@](=O)(C[C@@H](C(=O)O)CCC[C@H](C(=O)O)[NH3+])O | 1.5 | 5.823909 | CC(=O)N[C@H](CC[P@](=O)(O)C[C@H](CCC[C@@H]([NH3+])C(=O)O)C(=O)O)C(=O)O | -0.437303 |
QRFPQRYIELAIVVDHGMYTKYSSNFKKIRKRVHQMVSNINEMCRPLNIAITLALLDVWSEKDFITVQADAPTTAGLFGDWRERVLLKKKNHDHAQLLTDTNFARNTIGWAYVGRMCDEKYSVAVVKDHSSKVFMVAVTMTHELGHNLGMEHDDKDKCKCDTCIMSAVISDKQSKLFSDCSKDYYQTFLTNDNPQCILNAP | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CC1=c2ccccc2=NC1)NC(=O)[C@@H]1CCC(=O)N1 | 124 | 3.906578 | [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC1=c2ccccc2=NC1)C(=O)O | -1.666463 |
PVSPLKHFVLAKKAITAIFDQLLEFVTEGSHFVEATYKNPELDRIATEDDLVEMQGYKDKLSIIGEVLSRRHMKVAFFGRTSSGKSSVINAMLWDKVLPSGIGHITNCFLSVEGTDGDKAYLMTEGSDEKKSVKTVNQLAHALHAGCLVRVFWPKAKCALLRDDLVLVDSPGTDELDSWIDKFCLDADVFVLVANSESTLMNTEKHFFHKVNERLSKPNIFILNNRWDASASEPEYMEDVRRQHMERCLHFLVEELKVVNALEAQNRIFFVSAKEVLSARKQKVALAEGFHARLQEFQNFEQIFEECISQSAVKTKFEQHTIRAKQILATVKNIMDSVNLAAEDKRHYSARLPKEIDQLEKIQNNSKLLRNKAVQLENELENFTKQFLPS | 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 | 90.099998 | 4.045275 | 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 | -1.577548 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | CC[C@H]1N(Cc2ccc3c(c2)OCO3)C(=O)[C@H]2[C@@H]1[C@@H]1CCC[N@@H+]1[C@H]2c1ccc(cc1)C(=N)N | 0.008 | 8.09691 | CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc3c(c1)OCO3)[C@H](c1ccc(C(=N)N)cc1)[N@H+]1CCC[C@@H]21 | 1.01987 |
HQGYSNPVIPGFHPDPSVCKAGDDYYLVNSSFQYFPGVPLFHSKDLVHWEQIGNCLTRPSQLDLTNANSGSGIFAPTIRYNDGVFYMITTNVSGKGNFLVHTTDPRSEWSEPVWLEQGGIDPSLYFEDGKCFMVSNPDGYINLCEIDPMTGKQLSSSKRIWNGTGGRYAEGPHIYKKDGWYYLLISEGGTELGHKVTIARSRYIDGPYQGNPANPILTHANESGQSSPIQGTGHADLVEGTDGSWWMVCLAYRIMPGTHHTLGRETYLAPVRWDKDAWPVVNSNGTISLKMDVPTLPQQEMKGRPERIDFKEGKLSPEWIHLQNPEAKNYIFTKDGKLRLIATPVTLSDWKSPTFVALRQEHFDMEASAPVVLQKAGVNDEAGISVFMEFHSHYDLFVRQDKDRKRSVGLRYKLGEITHYAKEVSLPTDGEVELVVKSDINYYYFGYKVNGIYHDLGKMNTRYLSTETAGGFTGVVLGLYITSASKDSKAYADFEYFKYKGK | OC[C@@H]1[NH2+]C[C@@H]([C@H]1O)O | 35 | 4.455932 | OC[C@@H]1[NH2+]C[C@H](O)[C@H]1O | -1.314284 |
LPARICRDIELFHFDIGPFENMWPGIFVYMIHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNNGLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLHNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKRDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLNQWEKVIRGEE | COc1cc2ncnc(c2cc1OC)N1CCc2c(C1)c(ccc2)S(=O)(=O)N1CC[NH+](CC1)C | 0.025 | 7.60206 | COc1cc2ncnc(N3CCc4cccc(S(=O)(=O)N5CC[NH+](C)CC5)c4C3)c2cc1OC | 0.702632 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPFNVIGRNLLTQIGCTLNF | O=C([C@H]1N(CSC1(C)C)C(=O)[C@H]([C@@H](NC(=O)c1cccc(c1C)O)Cc1ccccc1)O)NC(C)(C)C | 0.055 | 7.259637 | Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C | 0.483112 |
IVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI | CCCCCCCCCCCCOS(=O)(=O)O | 60 | 4.221849 | CCCCCCCCCCCCOS(=O)(=O)O | -1.46435 |
HHSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGVQEDAASLRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGGDIYH | C[C@@H]1CC[C@H](CC1)C(=O)N(c1cc(sc1C(=O)O)C#CC(C)(C)C)C(C)C | 0.002 | 8.69897 | CC(C)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1 | 1.405838 |
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1ccc(=O)[nH]c1=O | 7.1 | 5.148742 | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1 | -0.870139 |
AAFGRATHAVVRALPESLGQHALRSAKGEEVDVARAERQHQLYVGVLGSKLGLQVVELPADESLPDCVFVEDVAVVCEETALITRPGAPSRRKEVDMMKEALEKLQLNIVEMKDENATLDGGDVLFTGREFFVGLSKRTNQRGAEILADTFKDYAVSTVPVADGLHLKSFCSMAGPNLIAIGSSESAQKALKIMQQMSDHRYDKLTVPDDIAANCIYLNIPNKGHVLLHRTPEEYPESAKVYEKLKDHMLIPVSMSELEKVDGLLTCCSVLINKK | COCC[NH2+][C@H]([NH2+]CCCC[NH3+])[NH3+] | 18 | 4.744728 | COCC[NH2+][C@@H]([NH3+])[NH2+]CCCC[NH3+] | -1.129144 |
EYSPNTQQGRTSIVHLFEWRWVDIALECERYLAPKGFGGVQVSPPNENVAIYNPFRPWWERYQPVSYKLCTRSGNEDEFRNMVTRCNNVGVRIYVDAVINHMCGNAVSAGTSSTCGSYFNPGSRDFPAVPYSGWDFNDGKCKTGSGDIENYNDATQVRDCRLTGLLDLALEKDYVRSKIAEYMNHLIDIGVAGFRLDASKHMWPGDIKAILDKLHNLNSNWFPAGSKPFIYQEVIDLGGEPIKSSDYFGNGRVTEFKYGAKLGTVIRKWNGEKMSYLKNWGEGWGFVPSDRALVFVDNHDNQRGHGAGGASILTFWDARLYKMAVGFMLAHPYGFTRVMSSYRWPRQFQNGNDVNDWVGPPNNNGVIKEVTINPDTTCGNDWVCEHRWRQIRNMVIFRNVVDGQPFTNWYDNGSNQVAFGRGNRGFIVFNNDDWSFSLTLQTGLPAGTYCDVISGDKINGNCTGIKIYVSDDGKAHFSISNSAEDPFIAIHAESKL | OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)N/C(=N\O)/[C@@H]([C@H]2O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OC)O)O | 25 | 4.60206 | CO[C@@H]1[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)N/C(=N\O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | -1.220605 |
IVGGYTCEENSLPYQVSLNSGSHFCGGSLISEQWVVSAAHCYKTRIQVRLGEHNIKVLEGNEQFINAVKIIRHPKYNRDTLDNDIMLIKLSSPAVINARVSTISLPTAPPAAGTECLISGWGNTLSFGADYPDELKCLDAPVLTQAECKASYPGKITNSMFCVGFLEGGKDSCQRDSGGPVVCNGQLQGVVSWGHGCAWKNRPGVYTKVYNYVDWIKDTIAANS | NC(=N)c1ccccc1 | 22 | 4.657578 | N=C(N)c1ccccc1 | -1.185014 |
NSITVRNATFTWARSDPPTLNGITFSIPEGALVAVVGQVGCGKSSLLSALLAEMDKVEGHVAIKGSVAYVPQQAWIQNDSLRENILFGCQLEEPYYRSVIQACALLPDLEILPSGDRTEIGEKGVNLSGGQKQRVSLARAVYSNADIYLFDDPLSAVDAHVGKHIFENVIGPKGMLKNKTRILVTHSMSYLPQVDVIIVMSGGKISEMGSYQELLARDGAFAEFLRTYASH | O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 118 | 3.928118 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.652655 |
EMKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQV | CC(=O)N[C@H](C(=O)NC1(CCC1)C(=O)N[C@H](C(=O)N)CC(=O)N)Cc1ccc(cc1)OP(=O)(O)O | 2.3 | 5.638272 | CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCC1 | -0.556311 |
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE | Cn1ncc(c1)c1ccc2c(c1)c(cn(c2=O)C)c1cccc(c1)NS(=O)(=O)C | 0.05 | 7.30103 | Cn1cc(-c2ccc3c(=O)n(C)cc(-c4cccc(NS(C)(=O)=O)c4)c3c2)cn1 | 0.509648 |
MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAEALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASNAAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLAPP | CCCc1nc(C)c2c(c1)[nH]c(=O)cc2 | 590 | 3.229148 | CCCc1cc2[nH]c(=O)ccc2c(C)n1 | -2.10075 |
MLTPGNPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTRISQGEADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDIDGIQAIYG | COc1ccc(cc1)c1ccc(cc1)S(=O)(=O)N[C@H](P(=O)(O)O)C(C)C | 0.0006 | 9.221848 | COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1 | 1.741044 |
RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | CNC(=O)c1ccc(c(c1)n1c(C)cc(c(c1=O)Br)OCc1ccc(cc1F)F)C | 0.0058 | 8.236572 | CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1 | 1.109404 |
ATADTSPERLAAIAKDALGALNDVILKHGVTYPEYRVFKQWLIDVGEGGEWPLFLDVFIEHSVEEVLARSRKGTMGSIEGPYYIENSPELPSKCTLPMREEDEKITPLVFSGQVTDLDGNGLAGAKVELWHADNDGYYSQFAPHLPEWNLRGTIIADEEGRYEITTIQPAPYQIPTDGPTGQFIEAQNGHPWRPAHLHLIVSAPGKESVTTQLYFKGGEWIDSDVASATKPELILDPKTGDDGKNYVTYNFVLDPA | Oc1cc(Cl)c(cc1O)Cl | 0.02 | 7.69897 | Oc1cc(Cl)c(Cl)cc1O | 0.764759 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Nc1cc(c(cc1S(=O)(=O)N)S(=O)(=O)N)C(F)(F)F | 0.063 | 7.200659 | Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O | 0.445302 |
QSLRSSLLGLRQLLRELPGDEAPLDALAETVLALLAQYGSLRIAGLYRVRYDRTPEPQPLATLGEMPALDADDLLVRTCLERGELVSVRQALQVCVPLVDTDGRILALLAVEQMPFFVFNERTFSLLAILAGHIADLLQSDRRALQLADIDAQRFSQYLKRSLLDARDHGLPACLYAFELTDARYGEEVQRLLEGSQRGLDVQLRLRNDEGRRVLLVLLPLTSAEGSQGYLQRLRILFAERFGQARELESLGVRIRQYELDAGNDRQALGHFLFNECGLNDQQVA | O[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3O[P@@](=O)(OC[C@H]2O[C@H]1n1cnc2c1nc(N)[nH]c2=O)O)O)n1cnc2c1nc(N)[nH]c2=O | 0.5 | 6.30103 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@@H]4[C@@H](CO[P@](=O)(O)O[C@H]3[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]4O)c(=O)[nH]1 | -0.131431 |
AVTNEEVNQMIEDRKVDFNQNWYFKLNANSKEAIKPDADVSTWKKLDLPYDWSIFNDFDHESPAQNEGGQLNGGEAWYRKTFKLDEKDLKKNVRLTFDGVYMDSQVYVNGQLVGHYPNGYNQFSYDITKYLQKDGRENVIAVHAVNKQPSSRWYSGSGIYRDVTLQVTDKVHVEKNGTTILTPKLEEQQHGKVETHVTSKIVNTDDKDHELVAEYQIVERGGHAVTGLVRTASRTLKAHESTSLDAILEVERPKLWTVLNDKPALYELITRVYRDGQLVDAKKDLFGYRYYHWTPNEGFSLNGERIKFHGVSLHHDHGALGAEENYKAEYRRLKQMKEMGVNSIRTTHNPASEQTLQIAAELGLLVQEEAFDTWYGGKKPYDYGRFFEKDATHPEARKGEKWSDFDLRTMVERGKNNPAIFMWSIGNEIGEANGDAHSLATVKRLVKVIKDVDKTRYVTMGADKFRFGNGSGGHEKIADELDAVGFNYSEDNYKALRAKHPKWLIYGSETSSATRTRGSYYRPERELKHSNGPERNYEQSDYGNDRVGWGKTATASWTFDRDNAGYAGQFIWTGTDYIGEPTPWHNQNQTPVKSSYFGIVDTAGIPKHDFYLYQSQWVSVKKKPMVHLLPHWNWENKELASKVADSEGKIPVRAYSNASSVELFLNGKSLGLKTFNKKQTSDGRTYQEGANANELYLEWKVAYQPGTLEAIARDESGKEIARDKITTAGKPAAVRLIKEDHAIAADGKDLTYIYYEIVDSQGNVVPTANNLVRFQLHGQGQLVGVDNGEQASRERYKAQADGSWIRKAFNGKGVAIVKSTEQAGKFTLTAHSDLLKSNQVTVFTGKKE | OC[C@H]1C[NH2+]C[C@H]([C@H]1O)O | 0.026 | 7.585027 | OC[C@H]1C[NH2+]C[C@@H](O)[C@H]1O | 0.691712 |
SRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP | [NH3+]Cc1c(C)nc2c(c1c1ccc(cc1Cl)Cl)C(=O)N(C2)CC(=O)N(C)C | 0.00094 | 9.026872 | Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C[NH3+])C(=O)N(CC(=O)N(C)C)C2 | 1.616049 |
MIRKAFVMQVNPDAHEEYQRRHNPIWPELEAVLKSHGAHNYAIYLDKARNLLFAMVEIESEERWNAVASTDVCQRWWKYMTDVMPANPDNSPVSSELQEVFYLP | C[C@@H]1OC(=O)[C@@H]([C@@H]([C@H]1O)O)O | 6,160 | 2.210419 | C[C@@H]1OC(=O)[C@H](O)[C@H](O)[C@H]1O | -2.753835 |
YFSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLSSFALSWRSYKHTNSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTKSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHRK | CNC(=O)C[C@H]1COc2c(N1C(=O)c1ccc3c(c1)NC(=O)CO3)ccc(c2)F | 0.0316 | 7.500313 | CNC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2 | 0.637404 |
MLVKGNEILLKAHKEGYGVGAFNFVNFEMLNAIFEAGNEENSPLFIQASEGAIKYMGIDMAVGMVKIMCERYPHIPVALHLDHGTTFESCEKAVKAGFTSVMIDASHHAFEENLELTSKVVKMAHNAGVSVEAELGRLMGIVLVNPKEAEQFVKESQVDYLAPAIGTSHGAFKFKGEPKLDFERLQEVKRLTNIPLVLHGASAIPDNVRKSYLDAGGDLKGSKGVPFEFLQESVKGGINKVNTDTDLRIAFIAEVRKVANEDKSQFDLRKFFSPAQLALKNVVKERMKLLGSANKI | ONC(=O)COP(=O)(O)O | 0.05 | 7.30103 | O=C(COP(=O)(O)O)NO | 0.509648 |
RPKLRVVTLVEHPFVFTRESDEDGQCPAGQLCLDPGTNDSARLDALFAALVNGSVPRTLRRCCYGYCIDLLERLAEDLAFDFELYIVGDGKYGALRDGRWTGLVGDLLAGRAHMAVTSFSINSARSQVVDFTSPFFSTSLGIMVRTRGTELSGIHDPKLHHPSQGFRFGTVWESSAEAYIKASFPEMHAHMRRHSAPTTPHGVAMLTSDPPKLNAFIMDKSLLDYEVSIDADCKLLTVGKPFAIEGYGIGLPQNSPLTSNLSEFISRYKSSGFIDLLHDKWY | OC[C@H](C(=O)O)[NH3+] | 0.163 | 6.787812 | [NH3+][C@H](CO)C(=O)O | 0.180635 |
PPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRISTSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECEIMSSAKRPLKLNWENPDIMSELLFQNNIIMFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEWVRNSHTIMQIQCKFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLVHIDFGHFLDHKKKKFGYKRERVPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDAHHGGWTTKMDW | C[C@@H]1COCCN1c1nc(nc(c1)C1(CC1)S(=O)(=O)[C@@H]1C=C1)c1cccc2c1cc[nH]2 | 0.4 | 6.39794 | C[C@@H]1COCCN1c1cc(C2(S(=O)(=O)C3C=C3)CC2)nc(-c2cccc3[nH]ccc23)n1 | -0.069304 |
RTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRGCP | CCC[C@@H]1C[NH2+][C@@H]([C@H]1c1cccc(c1)C(=O)O)C(=O)O | 0.62 | 6.207608 | CCC[C@@H]1C[NH2+][C@H](C(=O)O)[C@H]1c1cccc(C(=O)O)c1 | -0.191322 |
SSSTKKTQLQLEHLLLDLQMILNGINNYKNPKLTRMLTFKFYMPKKATELKHLQCLEEELKPLEEVLNLAQRPRDLISNINVIVLELKGSETTFMCEYADETATIVEFLNRWITFCQSIISTL | COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)C[C@H]1CCCN(C1)C(=N)N | 8.2 | 5.086186 | COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)C[C@H]1CCCN(C(=N)N)C1 | -0.910242 |
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARI | COc1ccccc1NC(=O)c1nc(cnc1N)c1ccc(cc1)S(=O)(=O)N1CC[NH+](CC1)C | 0.0314 | 7.50307 | COc1ccccc1NC(=O)c1nc(-c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cnc1N | 0.639172 |
ALSDNPFDAKAWRLVDGFDDLTDITYHRHVDDATVRVAFNRPEVRNAFRPHTVDELYRVLDHARMSPDVGVVLLTGNGPSPKDGGWAFCSGGDQRIRGRSGYQYASGDTADTVDVARAGRLHILEVQRLIRFMPKVVICLVNGWAAGGGHSLHVVCDLTLASREYARFKQTDADVGSFDGGYGSAYLARQVGQKFAREIFFLGRTYTAEQMHQMGAVNAVAEHAELETVGLQWAAEINAKSPQAQRMLKFAFNLLDDGLVGQQLFAGEATRLAYMTDEAVEGRDAFLQKRPPDWSPFPRYF | O=C(NCCSC(=O)c1ccc2c(c1O)cccc2)CCNC(=O)[C@@H](C(CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O | 2.9 | 5.537602 | CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1O | -0.620849 |
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVK | Clc1cccc(c1)Nc1nc2cc(ccc2c2c1ccnc2)C(=O)O | 0.000223 | 9.651695 | O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 | 2.01661 |
AGTSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWI | Nc1ccc(c(c1)C)O | 16 | 4.79588 | Cc1cc(N)ccc1O | -1.096351 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVTFDDSQDKAVLKGGPLDGTYRLLQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTEGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLAECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=Cc1cccc(c1)c1ccc(cc1)S(=O)(=O)N | 0.099 | 7.004365 | NS(=O)(=O)c1ccc(-c2cccc(C=O)c2)cc1 | 0.319462 |
NLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGVGSAGCAVCFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMYYPNKIIPSRLEDYSKANAAVDEMELATLMVIGTLRKVKTGGILIVDGCVPHQLENMIKIALGACAKLATKYA | OC[C@H]1C[N@H+](C[C@@H]1O)C[C@@H]1C=Nc2c1[nH]c(=N)[nH]c2=O | 0.028 | 7.552842 | N=c1[nH]c2c(c(=O)[nH]1)N=C[C@H]2C[N@H+]1C[C@H](O)[C@@H](CO)C1 | 0.671079 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | Oc1cc2n[nH]c(c2cc1c1ccnn1c1ccccc1)Cc1ccccc1 | 4.22 | 5.374688 | Oc1cc2n[nH]c(Cc3ccccc3)c2cc1-c1ccnn1-c1ccccc1 | -0.72529 |
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKV | CN1CC(=C(CC1=O)Cl)C(=O)OCC | 87 | 4.060481 | CCOC(=O)C1=C(Cl)CC(=O)N(C)C1 | -1.5678 |
VLVPNLNPTPENLEVVGDGFKITSSINLVGEEEADENAVNALREFLTANNIEINSENDPNSTTLIIGEVDDDIPELDEALNGTTAENLKEEGYALVSNDGKIAIEGKDGDGTFYGVQTFKQLVKESNIPEVNITDYPTVSARGIVEGFYGTPWTHQDRLDQIKFYGENKLNTYIYAPKDDPYHREKWREPYPESEMQRMQELINASAENKVDFVFGISPGIDIRFDGDAGEEDFNHLITKAESLYDMGVRSFAIYWDDIQDKSAAKHAQVLNRFNEEFVKAKGDVKPLITVPTEYDTGAMVSNGQPRAYTRIFAETVDPSIEVMWTGPGVVTNEIPLSDAQLISGIYNRNMAVWWNYPVTDYFKGKLALGPMHGLDKGLNQYVDFFTVNPMEHAELSKISIHTAADYSWNMDNYDYDKAWNRAIDMLYGDLAEDMKVFANHSTRMDNKTWAKSGREDAPELRAKMDELWNKLSSKEDASALIEELYGEFARMEEACNNLKANLPEVALEECSRQLDELITLAQGDKASLDMIVAQLNEDTEAYESAKEIAQNKLNTALSSFAVISEKVAQSFIQEALSFDLTLI | OC[C@H](Cn1cnc2c1c(=O)n(C)c(=O)n2C)O | 25 | 4.60206 | Cn1c(=O)c2c(ncn2C[C@H](O)CO)n(C)c1=O | -1.220605 |
SLLNSRYKLVCYYTNWSWYRPGIGKYSPEDIDPSLCTHIVYGFAVLGNDGLMTAHDTWSDYDNRFYERVVEYKRYGIKVSLALGGWNDSAGDKYSKLVNDPAARAKFVQHAVAFLEKYGFDGLDLDWEYPKCWQVDCSKGPDSDKQGFADLVHELSAVLKPKGLLLSAAVSPNKMVIDAGYDVPVLARLLDWIAVMTYDYHGQWDKKTGHVAPLYYHPDDDTTYFNANYTIHYWMEKGTPASKIVMGMPMYGQSFTIENRGIHGLNIPVSDGGEPGEYTRAKGFLAYYEICDRIRNSGWTVVKDPYQRMGPYAYKGNQWVSFDDVEIIKKKVNFIKSLNLGGGMIWALDLDDYRNRCGQGKHPLLNAIKTELLNPKI | O=C(c1cc2c(c(c1N)Cc1ccco1)nc1n(c2=O)cccc1)NC[C@@H]1CCCO1 | 1.99 | 5.701147 | Nc1c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n3ccccc3nc2c1Cc1ccco1 | -0.516003 |
VKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKEDIRAVRFMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLVKFDPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGLE | OC[C@H]1CNC(=O)[C@H]([C@@H]1O)O | 0.13 | 6.886056 | O=C1NC[C@H](CO)[C@@H](O)[C@@H]1O | 0.243617 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE | Oc1c(C)cc(cc1C)/N=N/c1ccc(cc1)S(=O)(=O)Nc1ccccn1 | 0.91 | 6.040958 | Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C)c1O | -0.298157 |
MKISDGNWLIQPGLNLIHPLQVFEVEQQDNEMVVYAAPRDVRERTWQLDTPLFTLRFFSPQEGIVGVRIEHFQGALNNGPHYPLNILQDVKVTIENTERYAEFKSGNLSARVSKGEFWSLDFLRNGERITGSQVKNNGYVQDTNNQRNYMFERLDLGVGETVYGLGERFTALVRNGQTVETWNRDGGTSTEQAYKNIPFYMTNRGYGVLVNHPQCVSFEVGSEKVSKVQFSVESEYLEYFVIDGPTPKAVLDRYTRFTGRPALPPAWSFGLWLTTSFTTNYDEATVNSFIDGMAERNLPLHVFHFDCFWMKAFQWCDFEWDPLTFPDPEGMIRRLKAKGLKICVWINPYIGQKSPVFKELQEKGYLLKRPDGSLWQWDKWQPGLAIYDFTNPDACKWYADKLKGLVAMGVDCFKTDFGERIPTDVQWFDGSDPQKMHNHYAYIYNELVWNVLKDTVGEEEAVLFARSASVGAQKFPVHWGGDCYANYESMAESLRGGLSIGLSGFGFWSHDIGGFENTAPAHVYKRWCAFGLLSSHSRLHGSKSYRVPWAYDDESCDVVRFFTQLKCRMMPYLYREAARANARGTPMMRAMMMEFPDDPACDYLDRQYMLGDNVMVAPVFTEAGDVQFYLPEGRWTHLWHNDELDGSRWHKQQHGFLSLPVYVRDNTLLALGNNDQRPDYVWHEGTAFHLFNLQDGHEAVCEVPAADGSVIFTLKAARTGNTITVTGAGEAKNWTLCLRNVVKVNGLQDGSQAESEQGLVVKPQGNALTITLH | O[C@@H]1[C@@H](CS[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)Oc1ccc(cc1)N(=O)=O | 2 | 5.69897 | O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CS[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1 | -0.517399 |
MASKPIEDYGKGKGRIEPMYIPDNTFYNADDFLVPPHCKPYIDKILLPGGLVKDRVEKLAYDIHRTYFGEELHIICILKGSRGFFNLLIDYLATIQKYSGRESSVPPFFEHYVRLKSYQGQLTVLSDDLSIFRDKHVLIVEDIVDTGFTLTEFGERLKAVGPKSMRIATLVEKRTDRSNSLKGDFVGFSIEDVWIVGCCYDFNEMFRDFDHVAVLSDAARKKFE | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O | 61 | 4.21467 | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -1.468952 |
NQCTVQVRLELGHRAQLRKKPTTEGFTHDWMVFVRGPEQCDIQHFVEKVVFWLHDSFPKPRRVCKEPPYKVEESGYAGFIMPIEVHFKNKEEPRKVCFTYDLFLNLEGNPPVNHLRCEKLTFNNPTTEFRYKLLRAGGVMVM | O=C(c1ccc(c(c1)I)C)Nc1ccc2c(c1)[nH]c(n2)C[NH+]1CCCCC1 | 0.807 | 6.093126 | Cc1ccc(C(=O)Nc2ccc3nc(C[NH+]4CCCCC4)[nH]c3c2)cc1I | -0.264714 |
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | C[NH2+]Cc1cccc(c1)c1ccc(c(c1)NC(=O)[C@H]1C=NC(=O)C=C1C(F)(F)F)N1CC[N@H+](CC1)C | 0.093 | 7.031517 | C[NH2+]Cc1cccc(-c2ccc(N3CC[NH+](C)CC3)c(NC(=O)[C@H]3C=NC(=O)C=C3C(F)(F)F)c2)c1 | 0.336869 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | N=C1OC[C@]2(N1)c1cc(ccc1Oc1c2cc(nc1)C1=COCC=C1)NC(=O)c1ccc(cn1)Cl | 0.0006 | 9.221848 | N=C1N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(C3=COCC=C3)cc12 | 1.741044 |
GEFKGLDSKTFLSEHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHALDSENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYNPRNLQPQCIMCVNYVLSEIEK | Brc1cccc(c1)[C@H]1Nc2nnnn2[C@H](C1)c1cccc(c1)Br | 0.07 | 7.154902 | Brc1cccc([C@@H]2C[C@H](c3cccc(Br)c3)n3nnnc3N2)c1 | 0.415968 |
HMNINKQSPIPIYYQIMEQLKTQIKNGELQPDMPLPSEREYAEQFGISRMTVRQALSNLVNEGLLYRLKGRGTFVSKPKMEQALQGLTSFTEDMKSRGMTPGSRLIDYQLIDSTEELAAILGCGHPSSIHKITRVRLANDIPMAIESSHIPFELAGELNESHFQSSIYDHIERYNSIPISRAKQELEPSAATTEEANILGIQKGAPVLLIKRTTYLQNGTAFEHAKSVYRGDRYTFVHYMDRL | CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H]([C@@H]1O)O)COP(=O)(O)O | 1,000 | 3 | CC(=O)N[C@H]1[C@@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O | -2.247652 |
SEREKRVSNAVEFLLDSRVRRTPTSSKVHFLKSKGLSAEEICEAFTKVGQPKTLNEIKRILS | OCCn1nc(c2c1CC[N@@H+](C2)Cc1ccc(c2c1cccc2)OC)C(=O)NCc1ccccc1 | 12.3 | 4.910095 | COc1ccc(C[N@H+]2CCc3c(c(C(=O)NCc4ccccc4)nn3CCO)C2)c2ccccc12 | -1.02313 |
PRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT | CCN1c2ccc(c3c2c(C1=O)ccc3)S(=O)(=O)Nc1ccc(cc1)F | 1.234 | 5.908685 | CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(F)cc4)ccc1c23 | -0.382955 |
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRGYSAGERIVDIIATDIQ | CC(C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)c1cccnc1)C | 481 | 3.317855 | CC(C)C[C@H](CNC(=O)c1cccnc1)Cc1ccc2c(c1C(=O)O)OCO2 | -2.043882 |
TDRDRLRPPLDERSLRDQLIGAGSGWRQLDVVAQTGSTNADLLARAASGADIDGVVLIAEHQTAGRGRHGRGWAATARAQIILSVGVRVVDVPVQAWGWLSLAAGLAVLDSVAPLIAVPPAETGLKWPNDVLARGGKLAGILAEVAQPFVVLGVGLNVTQAPEEVDPDATSLLDLGVAAPDRNRIASRLLRELEARIIQWRNANPQLAADYRARSLTIGSRVRVELPGGQDVVGIARDIDDQGRLCLDVGGRTVVVSAGDVVHL | O=C(NS(=O)(=O)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)F)n1cnc2c1ncnc2N)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2 | 0.000614 | 9.211832 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1F | 1.734622 |
MHQLQPRRVSFRGEASETLQSPGYDPSRPESFFQQSFQRLSRLGHGSYGEVFKVRSKEDGRLYAVKRSMSPFRGPKDRARKLAEVGSHEKVGQHPCCVRLEQAWEEGGILYLQTELCGPSLQQHCEAWGASLPEAQVWGYLRDTLLALAHLHSQGLVHLDVKPANIFLGPRGRCKLGDFGLLVELGTAGAGEVQEGDPRYMAPELLQGSYGTAADVFSLGLTILEVACNMELPHGGEGWQQLRQGYLPPEFTAGLSSELRSVLVMMLEPDPKLRATAEALLALPVLRQ | OCC[NH+]1CCN(CC1)c1cc(nc(n1)C)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl | 0.15 | 6.823909 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 0.203776 |
SMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNARMKDDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS | O1CCN(CC1)c1nc(nc2c1scc2)c1ccccc1 | 0.08 | 7.09691 | c1ccc(-c2nc(N3CCOCC3)c3sccc3n2)cc1 | 0.378791 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF | COC(=O)N[C@@H](C(C)(C)C)C(=O)N[N@@H+](Cc1ccc(cc1)c1cscc1)CCC[C@](C(=O)N[C@@H](C(C)(C)C)C(=O)NC)(Cc1ccccc1)O | 0.0036 | 8.443698 | CNC(=O)[C@@H](NC(=O)[C@@](O)(CCC[N@H+](Cc1ccc(-c2ccsc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C | 1.242188 |
DLKGPELRILIVHARWNLQAIEPLVKGAVETMIEKHDVKLENIDIESVPGSWELPQGIRASIARNTYDAVIGIGVLIKGSTMHFEYISEAVVHGLMRVGLDSGVPVILGLLTVLNEEQALYRAGLNGGHNHGNDWGSAAVEMGLKAL | OC[C@H]([C@H]([C@H](Cn1c2-c(nc3c1cc(C)c(c3)C)c(=O)[nH]c(=O)n2)O)O)O | 1.2 | 5.920819 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C | -0.375176 |
KNIIIGAMTALITPFKNGKVDEQSYARLIKRQIENGIDAVVPVGTTGESATLTHEEHRTCIEIAVETCKGTKVKVLAGAGSNATHEAVGLAKFAKEHGADGILSVAPYYNKPTQQGLYEHYKAIAQSVDIPVLLYNVPGRTGCEISTDTIIKLFRDCENIYGVEASGNIDKCVDLLAHEPRMMLISGEDAINYPILSNGGKGVISVTSNLLPDMISALTHFALDENYKEAKKINDELYNINKILFCESNPIPIKTAMYLAGLIESLEFRLPLCSPSKENFAKIEEVMKKYKIKGF | [NH3+]CCCC[C@](C(=O)O)(CC[C@@](C(=O)O)(CCCC[NH3+])[NH3+])[NH3+] | 0.14 | 6.853872 | [NH3+]CCCC[C@@]([NH3+])(CC[C@]([NH3+])(CCCC[NH3+])C(=O)O)C(=O)O | 0.222984 |
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | CC(C[C@@H](C(=O)O)NC(=O)CN[P@](=O)(CNC(=O)OCc1ccccc1)O)C | 5,700 | 2.244125 | CC(C)C[C@H](NC(=O)CN[P@@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O | -2.732227 |
STAIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTDKESLLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEIISRKRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIRIIDFGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYILLSGCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVPSMRISARDALDHEWIQTYTKDVPSLDNAILNIRQFQGTQKLAQAALLYMGSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMKGQDASMLDASAVEHEVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERLERAFRMFDSDNSGKISSTELATIFGVSDVDSETWKSVLSEVDKNDGEVDFDEFQQMLLKLCGN | Clc1cccc(c1)COc1ccc2c(c1)ccc(c2)c1nn(c2c1c(N)ncn2)C(C)C | 0.0028 | 8.552842 | CC(C)n1nc(-c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)c2c(N)ncnc21 | 1.312158 |
MKPPQFTWAQWFETQHINMTSQQCTNAMQVINNYQRRCKNQNTFLLTTFANVVNVCGNPNMTCPSNKTRKNCHHSGSQVPLIHCNLTTPSPQNISNCRYAQTPANMFYIVACDNRDQRRDPPQYPVVPVHLDRII | O[C@@H]1[C@H](OP(=O)(O)O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O | 32 | 4.49485 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O | -1.289335 |
ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPPYTDGAKLVEPEWFKWSQQKRNEEAKKLLAEAGFTADKPLTFDLLYNTSDLHKKLAIAVASIWKKNLGVNVNLENQEWKTFLDTRHQGTFDVARAGWCADYNEPTSFLNTMLSDSSNNTAHYKSPAFDKLIADTLKVADDTQRSELYAKAEQQLDKDSAIVPVYYYVNARLVKPWVGGYTGKDPLDNIYVKNLYIIKH | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])[NH3+] | 125 | 3.90309 | [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O | -1.6687 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(Cc1ccc(c(c1)Cl)O)NCCc1ccc(cc1)S(=O)(=O)N | 0.018 | 7.744728 | NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1 | 0.794093 |
REWKIIDSTLREGEQFEKANFSTQDKVEIAKALDEFGIEYIEVTTPVASPQSRKDAEVLASLGLKAKVVTHIQCRLDAAKVAVETGVQGIDLLFGTSKYLDIPRIIEEAKEVIAYIREAAPHVEVRFSAEDTFRSEEQDLLAVYEAVAPYVDRVGLADTVGVATPRQVYALVREVRRVVGPRVDIEFHGHNDTGCAIANAYEAIEAGATHVDTTILGIGERNGITPLGGFLARMYTLQPEYVRRKYKLEMLPELDRMVARMVGVEIPFNNYITGETAFSHKAGMHLKAIYINPEAYEPYPPEVFGVKGLHYGEEELHRVTQHIKALADRGQLTLEELDRILREWITA | [NH3+]CCCC[C@@H](C(=O)O)[NH3+] | 70.699997 | 4.15058 | [NH3+]CCCC[C@H]([NH3+])C(=O)O | -1.510039 |
LYKMSSINADFAFNLYRRFTVETPDKNIFFSPVSISAALVMLSFGACCSTQTEIVETLGFNLTDTPMVEIQHGFQHLICSLNFPKKELELQIGNALFIGKHLKPLAKFLNDVKTLYETEVFSTDFSNISAAKQEINSHVEMQTKGKVVGLIQDLKPNTIMVLVNYIHFKAQWANPFDPSKTEDSSSFLIDKTTTVQVPMMHQMEQYYHLVDMELNCTVLQMDYSKNALALFVLPKEGQMESVEAAMSSKTLKKWNRLLQKGWVDLFVPKFSISATYDLGATLLKMGIQHAYSENADFSGLTEDNGLKLSNAAHKAVLHIGEKGTEAAGAMFLEAIPR | OC(=O)c1ccccc1Nc1cccc(c1C)C | 1.198 | 5.921543 | Cc1cccc(Nc2ccccc2C(=O)O)c1C | -0.374712 |
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE | O=C(n1cccc1)CCC1CCN(CC1)c1ccc(cc1)C[NH2+]C | 5 | 5.30103 | C[NH2+]Cc1ccc(N2CCC(CCC(=O)n3cccc3)CC2)cc1 | -0.77251 |
MRIILLGAPGAGKGTQAQFIMEKYGIPQISTGDMLRAAVKSGSELGKQAKDIMDAGKLVTDELVIALVKERIAQEDCRNGFLLDGFPRTIPQADAMKEAGINVDYVLEFDVPDELIVDRIVGRRVHAPSGRVYHVKFNPPKVEGKDDVTGEELTTRKDDQEETVRKRLVEWHQMTAPLIGYYSKEAEAGNTKYAKVDGTKPVAEVRADLEKILG | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(O[P@@](=O)(O[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 0.25 | 6.60206 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 0.061553 |
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLDMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | O=C1CN(S(=O)(=O)N1)c1csc(c1Cl)c1ccccc1 | 16 | 4.79588 | O=C1CN(c2csc(-c3ccccc3)c2Cl)S(=O)(=O)N1 | -1.096351 |
RLKIVTIHQEPFVYVKPTMSDGTCKEEFTVNGDPVKKVICTGPNSPRHTVPQCCYGFCIDLLIKLARTMNFTYEVHLVADGKFGTQERVNNSNKKEWNGMMGELLSGQADMIVAPLTINNERAQYIEFSKPFKYQGLTILVKKGTRITGINDPRLRNPSDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQAVRDNKLHAFIWDSAVLEFEASQKCDLVTTGELFFRSGFGIGMRKDSPWKQNVSLSILKSHENGFMEDLDKTWVRYQECD | OC(=O)C1([NH3+])CCC1 | 831 | 3.080399 | [NH3+]C1(C(=O)O)CCC1 | -2.19611 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | COC(=O)c1coc(n1)c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)CC(C)C | 0.000028 | 10.554396 | COC(=O)c1coc(-c2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)cc2)n1 | 2.595312 |
RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDELKILDFGLAATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPL | Fc1ccc(cc1)n1ncc(c1N)C(=O)c1cccc(c1)OC1CC[NH2+]CC1 | 0.49 | 6.309804 | Nc1c(C(=O)c2cccc(OC3CC[NH2+]CC3)c2)cnn1-c1ccc(F)cc1 | -0.125806 |
ASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPA | C[C@]1(CC)CC(=O)NC1=O | 136 | 3.866461 | CC[C@@]1(C)CC(=O)NC1=O | -1.692182 |
VVSFIGSTENDVGPSQGSYSSTHAMDNLPFVYNTGYNIGYQNANVWRIGGGFCVGLDGVDLPVVGSLDGQSIYGLTEEVGLLIWMGDTNYSRGTAMSGNSWENVFSGWCVGNYLSTQGLSVHVRPVILKRNSSAQYSVQKTSIGSIRMRPYNGSSAGSVQTTVNFSLNPFTLND | CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O | 1,000 | 3 | CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O | -2.247652 |
SVPSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAPTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGTVNLSTMAAIVVAAAGVPVVKHGNRASLSGGADTLEALGVRIDLGPDLVARSLAEVGIGFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGLSSRAEWLPAWEEGLRRASAAIDTGAAEQLLARWVRFGRQILE | OC(=O)c1ccccc1N | 45 | 4.346787 | Nc1ccccc1C(=O)O | -1.384255 |
GLLALGTPLQWFESRTYNEHIRDEGIEQLLYIFQAAGKRDNDPLFWGDELEYMVVDFDDKERNSMLDVCHDKILTELNMEDSSLCEANDVSFHPEYGRYMLEATPASPYLNYVGSYVEVNMQKRRAIAEYKLSEYARQDSKNNLHVGSRSVPLTLTVFPRMGCPDFINIKDPWNHKNAASRSLFLPDEVINRHVRFPNLTASIRTRRGEKVCMNVPMYKDIATPETDDSIYDRDWFLPEDKEAKLASKPGFIYMDSMGFGMGCSCLQVTFQAPNINKARYLYDALVNFAPIMLAFSAAAPAFKGWLADQDVRWNVISGAVDDRTPKERGVAPLLPKYNKNGFGGIAKDVQDKVLEIPKSRYSSVDLFLGGSKFFNRTYNDTNVPINEKVLGRLLENDKAPLDYDLAKHFAHLYIRDPVSTFEELLNQDNKTSSNHFENIQSTNWQTLRFKPPTQQATPDKKDSPGWRVEFRPFEVQLLDFENAAYSVLIYLIVDSILTFSDNINAYIHMSKVWENMKIAHHRDAILFEKFHWKKSFRNDTDVETEDYSISEIFHNPENGIFPQFVTPILCQKGFVTKDWKELKHSSKHERLYYYLKLISDRASGELPTTAKFFRNFVLQHPDYKHDSKISKSINYDLLSTCDRLTHLDDSKGELTSFLGAEIAEYVKKNKPS | SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+] | 2,120 | 2.673664 | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O | -2.456859 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT | [NH3+]Cc1cccc(c1)c1ccc(cc1)C(=O)N[C@@H]([C@H](C(=O)OC)Cc1cccc(c1)C(=N)N)C | 0.0009 | 9.045757 | COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(C[NH3+])c2)cc1 | 1.628156 |
TPAFDKPKVELHVHLDGAIKPETILYYGKRRGIALPADTPEELQNIIGMDKPLTLPDFLAKFDYYMPAIAGCRDAIKRIAYEFVEMKAKDGVVYVEVRYSPHLLANSKVEPIPWNQAEGDLTPDEVVSLVNQGLQEGERDFGVKVRSILCCMRHQPSWSSEVVELCKKYREQTVVAIDLAGDETIEGSSLFPGHVQAYAEAVKSGVHRTVHAGEVGSANVVKEAVDTLKTERLGHGYHTLEDTTLYNRLRQENMHFEICPWSSYLTGAWKPDTEHAVIRFKNDQVNYSLNTDDPLIFKSTLDTDYQMTKKDMGFTEEEFKRLNINAAKSSFLPEDEKKELLDLLYKAYR | OC[C@H](n1cnc(c1)C(=O)N)CCn1ccc2c1cc(cc2)NC(=O)NCc1ccccc1 | 0.0075 | 8.124939 | NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc32)cn1 | 1.037838 |
PKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK | ONC(=O)[C@H](c1ccc(cc1)c1cnn(c1)C)NC(=O)OC(C)(C)C | 1.9 | 5.721246 | Cn1cc(-c2ccc([C@H](NC(=O)OC(C)(C)C)C(=O)NO)cc2)cn1 | -0.503118 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C([C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)C(C)C)OCc1ccccc1)O)O)OCc1ccccc1)N[C@H](C(=O)NCc1ccccn1)C(C)C | 0.00092 | 9.036212 | CC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccn1)C(C)C)C(=O)NCc1ccccn1 | 1.622037 |
ALVKEEIQAKEYLENLNKELAKRTNVETEAAWAYGSNITDENEKKKNEISAELAKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDTLSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREFYDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLEDIFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSEIADIVSPFPEKPLVDVSAEMEKQGYTPLKMFQMGDDFFTSMNLTKLPQDFWDKSIIEKPTDGRDLVCHASAWDFYLTDDVRIKQCTRVTQDQLFTVHHELGHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKDYVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAFWKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYKSACIKAGQYDPDNVELPLDNCDIYGSAAAGAAFHNMLSMGASKPWPDALEAFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWTTSNKCVS | OC(=O)C[C@@H](C(=O)N[C@H]([P@](=O)(C[C@H](C(=O)N[C@H](C(=O)N)C)C)O)Cc1ccccc1)NC(=O)C | 2.2 | 5.657578 | CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)[P@@](=O)(O)C[C@@H](C)C(=O)N[C@@H](C)C(N)=O | -0.543935 |
HMSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE | Cc1nc(c(s1)CNc1nc(nc(c1C)Cl)C1CC1)C | 0.0048 | 8.318759 | Cc1nc(C)c(CNc2nc(C3CC3)nc(Cl)c2C)s1 | 1.162092 |
MSKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFEGINVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQHSKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHRDVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVDLQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLNAYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLLRYDHQERLTALEAMTHPYFQQVRAAENS | N#Cc1cnn2c1nc(NCc1ccc(cc1)Cl)nc2Nc1ccccc1 | 0.005 | 8.30103 | N#Cc1cnn2c(Nc3ccccc3)nc(NCc3ccc(Cl)cc3)nc12 | 1.150727 |
DKTFINCVSRSPTGFSPALVMDGISYNASSQQVYNRLVEFKRGSTDIEPALAESWTVSDDGLTYTFNLRKGVKFHSNKEFTPSRDFNADDVVFSFQRQLDPNHPYHNVSKATYPYFKAMKFSTLLKSVEKVDMHTVKITLNRQDATFLASLGMDFISIYSAEYADKMLAAGKPETIDTTPIGTGPFLFAGYQVDQKSRYLAHKEYWKGKADIDRLIFEIVPDATARYAKLQAGACDLIDFPNAADLEKMKTDPKVNLHSQSGLNIAYIAFNTEKAPFDNVKVRQALNYAVDKNAIIDAVYRGAGVAAKNPLPPTIWGYNNEITGYEYSPEKAKQLLKEAGFENGFETDIWVQPVVRASNPNPRRMAELVQSDWEKVGVKSKLVSYEWGDYIKRTKAGELTAGTYGWSGDNGDPDNFLSPLFGSENVGNSNYARFKNPELDALLHKAVGLSDKAERAKIYEQAQVLLKEQAPWINVAHSINFAPTSKRVQDYKQSPFGYTYLYGTKLAD | O=C(N[C@H](C(=O)NCC(=O)O)CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])CC[C@@H](C(=O)O)[NH3+] | 12.9 | 4.88941 | [NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O | -1.036391 |
DDKTITFWHNASAGEGRQYWENLAKSFEEANPGTKVEIQAIQNEDFAGKLQTAMQDPASGPDVFMSLGGAKTKEMIDAGQVMDLTDKISDTVKTDMKTTLSAATFDGKVYGVPVSVEPGGMWYSKDLFKKAGVSDVPATYEELLADAKKLKDSGTDAIALGAKDAWPAAHWYYWLVLRECSPEVYDKSVQDHDFSNACWVNAGKKLQELKDLKVFNDGFLTTTAQQGANSSAGLLANHKAAMELMGAWEPGVLKDLTPDQKPMADLGFFAFPEVAGGEGEPGALMGGVTYFCVNPKASQTSIDFVNYMGEKKNQEDYAKAFSTIPASEPARAVVTDESLKQVIEYLDKAPSMQLWMDTALGTNIGNALNAAVVNMLSGQGSPEDIVKAMQDAAQKG | OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O | 0.0708 | 7.149967 | OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O | 0.412804 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVTFDDSQDKAVLKGGPLDGTYRLLQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTEGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLAECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C1Nc2ccc(cc2S(=O)(=O)N1)F | 0.0191 | 7.718966 | O=C1Nc2ccc(F)cc2S(=O)(=O)N1 | 0.777578 |
DMSHKEFTKFCYEVYNEIKISDKEFKEKRAALDTLRLCLKRISPDAELVAFGSLESGLALKNSDMDLCVLMTIALQFYEELIAEGFEGKFLQRARIPIIKLTSDTKNGFGASFQCAIGFNNRLAIHNTLLLSSYTKLDARLKPMVLLVKHWAKRKQINSPYFGTLSSYGYVLMVLYYLIHVIKPPVFPNLLLSPLKQEKIVDGFDVGFDDKLEDIPPSQNYSSLGSLLHGFFRFYAYKFEPREKVVTFRRPDGYLTKQEKGWTSRYILAIEDPFEISHNVGRTVSSSGLYRIRGEFMAASRLLNSRSYPIPYDSLFEEA | O[C@@H]1[C@@H](CO[P@@](=O)(N[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O | 1.08 | 5.966576 | O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)N[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.345842 |
EDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSA | C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1cccc2C | 0.6 | 6.221849 | Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1 | -0.182192 |
SLIVTTILEEPYVLFKKSDKPLYGNDRFEGYCIDLLRELSTILGFTYEIRLVEDGKYGAQDDVNGQWNGMVRELIDHKADLAVAPLAITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVEDGATMTFFKKSKISTYDKMWAFMSSRRQSVLVKSNEEGIQRVLTSDYAFLMESTTIEFVTQRNCNLTQIGGLIDSKGYGVGTPMGSPYRDKITIAILQLQEEGKLHMMKEKWW | OC(=O)C[C@H]1[C@H](C[NH2+][C@@H]1C(=O)O)C(C)C | 0.009 | 8.045757 | CC(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O | 0.987077 |
YKSITIATEGSYAPYNFKDAGGKLIGFDIDLGNDLCKRMNIECKFVEQAWDGIIPSLTAGRYDAIMAAMGIQPAREKVIAFSRPYLLTPMTFLTTADSPLLKTQVAIENLPLDNITPEQKAELDKFTKIFEGVKFGVQAGTSHEAFMKQMMPSVQISTYDTIDNVVMDLKAGRIDASLASVSFLKPLTDKPDNKDLKMFGPRMTGGLFGKGVGVGIRKEDADLKALFDKAIDAAIADGTVQKLSQQWFGYDASPKQ | [NH3+]CCC[C@@H](C(=O)O)[NH2+]CC(=O)O | 19.299999 | 4.714443 | [NH3+]CCC[C@H]([NH2+]CC(=O)O)C(=O)O | -1.148559 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPL | O=C(c1ccc(c(c1)c1ccc2c(c1)onc2C1CC[NH2+]CC1)C)Nc1cccc(c1)N1CCOCC1 | 0.0014 | 8.853872 | Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(C3CC[NH2+]CC3)noc2c1 | 1.505142 |
ANPLYQKHIISINDLSRDDLNLVLATAAKLKANPQPELLKHKVIASCFFEASTRTRLSFETSMHRLGASVVGFSDSANTSLGKKGETLADTISVISTYVDAIVMRHPQEGAARLATEFSGNVPVLNAGDGSNQHPTQTLLDLFTIQETQGRLDNLHVAMVGDLKYGRTVHSLTQALAKFDGNRFYFIAPDALAMPQYILDMLDEKGIAWSLHSSIEEVMAEVDILYMTRVQKERLDPSEYANVKAQFVLRASDLHNAKANMKVLHPLPRVDEIATDVDKTPHAWYFQQAGNGIFARQALLALVLNRDLVL | O=C(CP(=O)(O)O)NCCNC(=O)CP(=O)(O)O | 1,990 | 2.701147 | O=C(CP(=O)(O)O)NCCNC(=O)CP(=O)(O)O | -2.43924 |
HMLEMSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | n1ccc(cc1)c1cc(nnc1c1ccc2c(c1)cccc2)N1CC[NH2+][C@H](C1)Cc1ccccc1 | 0.0073 | 8.136677 | c1ccc(C[C@H]2CN(c3cc(-c4ccncc4)c(-c4ccc5ccccc5c4)nn3)CC[NH2+]2)cc1 | 1.045364 |
PQITLWQRPLVTIKIGGQLKEALLDTGADNTVLEEMSLPGRWKPKMIGGIGGFIAVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLMTQIGCTLNF | O[C@@H]([C@@H](NC(=O)c1cccc(c1C)O)CSc1ccccc1)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 0.066 | 7.180456 | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 0.43235 |
MYSFPNSFRFGWSQAGFQSEMGTPGSEDPNTDWYKWVHDPENMAAGLVSGDLPENGPGYWGNYKTFHDNAQKMGLKIARLNVEWSRIFPNPLPRPFDESKQDVTEVEINENELKRLDEYANKDALNHYREIFKDLKSRGLYFILNMYHWPLPLWLHDPIRVRRGDFTGPSGWLSTRTVYEFARFSAYIAWKFDDLVDEYSTMNEPNVVGGLGYVGVKSGFPPGYLSFELSRRAMYNIIQAHARAYDGIKSVSKKPVGIIYANSSFQPLTDKDMEAVEMAENDNRWWFFDAIIRGEITKIVRDDLKGRLDWIGVNYYTRTVVKRTEKGYVSLGGYGHGCERNSVSLAGLPTSDFGWEFFPEGLYDVLTKYWNRYHLYMYVTENGIADDADYQRPYYLVSHVYQVHRAINSGADVRGYLHWSLADNYEWASGFSMRFGLLKVDYNTKRLYWRPSALVYREIATNGAITDEIEHLNSVPPVKPLRH | OC[C@H]1[NH2+][C@H](N=O)[C@@H]([C@H]([C@@H]1O)O)O | 1.04 | 5.982966 | O=N[C@H]1[NH2+][C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -0.335335 |
AMNPPPPETSNPNKPKRQTNQLEYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLEDNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALESLFLQKINELPTEE | COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@H](CC2)NC(=O)C)OC)c1OC | 20 | 4.69897 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | -1.158478 |
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | COC(=O)Nc1ccc2-c3cnc([nH]3)[C@H](C/C=C/CCC(=O)Nc2c1)N1CC[C@@H](CC1=O)c1cccc(c1)Cl | 0.0053 | 8.275724 | COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3cccc(Cl)c3)CC1=O)c1ncc-2[nH]1 | 1.134504 |
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.