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 |
|---|---|---|---|---|---|
MDKFRVQGPTRLQGEVTISGAKNAALPILFAALLAEEPVEIQNVPKLKDIDTTMKLLTQLGTKVERGSVWIDASNVNNFSAPYDLVKTMRASIWALGPLVARFGQGQVSLPGGCAIGARPVDLHIFGLEKLGAEIKLEEGYVKASVNGRLKGAHIVMDKVSVGATVTIMSAATLAEGTTIIENAAREPEIVDTANFLVALGAKISGQGTDRITIEGVERLGGGVYRVLPDRIETGTFLVAAAISGGKIVCRNAQPDTLDAVLAKLREAGADIETGEDWISLDMHGKRPKAVTVRTAPHPAFPTDMQAQFTLLNLVAEGTGVITETIFENRFMHVPELIRMGAHAEIESNTVICHGVEKLSGAQVMATDLRASASLVLAGCIAEGTTVVDRIYHIDRGYERIEDKLRALGANIERVKGE | OC[C@H]1O[C@H](O[P@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C | 50 | 4.30103 | CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | -1.413589 |
LALSLTADQMVSALLDAEPPILYSEPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSM | COCc1cc(O)cc2c1O[C@@H](c1ccc(cc1)O)[C@@H]1[C@H]2CCC1 | 0.011 | 7.958607 | COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21 | 0.931207 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | Cc1cccc(c1)CC1=C2CC(=C(C=C2N=N1)O)C(=O)N(c1ccc2c(c1)OCO2)C | 0.033 | 7.481486 | Cc1cccc(CC2=C3CC(C(=O)N(C)c4ccc5c(c4)OCO5)=C(O)C=C3N=N2)c1 | 0.625334 |
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | [NH3+]CC[C@@H](C(=O)O)NC(=O)[C@@H](N[P@](=O)(CNC(=O)OCc1ccccc1)O)CC(C)C | 3.44 | 5.463441 | CC(C)C[C@H](N[P@@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC[NH3+])C(=O)O | -0.668391 |
ALRVTSPSVEYVQRPLGLDAAHPRLSWPMASAAPGRRQSAYQVRVASSAAGLSHPDVWDSGKVVSDDSVLVPYAGPPLKPRTRYFWSVRVWDADGGASEWSAPSWWETGLMGASQWSAKWISAPAPLTEAPSLEGSSWIWFPEGEPANSAPAATRWFRRTVDLPDDITGATLAISADNVYAVSVDGAEVARTDLEADNEGWRRPAVIDVLDHVHSGNNTLAVSASNASVGPAGWICVLVLTTASGEKKIFSDASWKSTDHEPADGWREPDFDDSGWPAAKVAAAWGAGPWGRVAPVASAANQLRHEFRLPHKKVSRARLYATALGLYEAHLNGRRVGRDQLAPGWTDYRKRVQYQTYDVTSSVRPGANALAAYVAPGWYAGNVGMFGPHQYGERPALLAQLEVEYADGTSERITSGPDWRAASGPIVSADLLSGETYDARKETAGWTSPGFDDRAWLAVRGADNDVPEQIVAQVDGPVRIAKELPARKVTEPKPGVFVLDLGQNMVGSVRLRVSGDAGTTVRLRHAEVLNPDGTIYTANLRSAAATDTYTLKGQGEETYEPRFTFHGFRYVEVTGFPGKPSTTSVTGRVMHTSAPFTFEFETNVPMLNKLHSNITWGQRGNFLSVPTDTPARDERLGWTGDINVFAPTAAYTMESARFLTKWLVDLRDAQTSDGAFTDVAPAVGNLGNGVAGWGDAGVTVPWALYQAYGDRQVLADALPSVHAWLRYLEKHSDGLLRPADGYGDWLNVSDETPKDVIATAYFAHSADLAARMATELGKDAAPYTDLFTRIRKAFQTAYVASDGKVKGDTQSAYVLTLSMNLVPDALRKAAADRLVALIEAKDWHLSTGFLGTPRLLPVLTDTGHTDVAYRLLHQRTFPSWGYPIDKGSTTMWERWDSIQPDGGFQTPEMNSFNHYAYGSVGEWMYANIAGIAPGRAGYRQVVIRPRPGGEVTSARATFASLHGPVSTRWQQRSGGFVLTCSVPPNTTAEVWIPADHPDRVQHTHGTFVRAEDGCAVFEVGSGSHRFTVK | O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O | 135 | 3.869666 | C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O | -1.690127 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O | 0.033 | 7.481486 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | 0.625334 |
PRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSPESKQARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEGLIFAKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT | Clc1ccc2c(c1)sc(n2)NS(=O)(=O)c1csc2c1cccc2 | 1.5 | 5.823909 | O=S(=O)(Nc1nc2ccc(Cl)cc2s1)c1csc2ccccc12 | -0.437303 |
GMTEYKLVVVGAVGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK | O=C([C@@H]1CCC[NH2+]1)NC1=CCc2c(C1)[nH]c(n2)CC1=CN=C2C1=CC=CC2 | 340 | 3.468521 | O=C(NC1=CCc2nc(CC3=CN=C4CC=CC=C34)[nH]c2C1)[C@@H]1CCC[NH2+]1 | -1.947293 |
GKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEYMEKIKQRLFENLRMLP | ONC(=O)CCCCCCC(=O)Nc1ccccc1 | 0.182 | 6.739929 | O=C(CCCCCCC(=O)Nc1ccccc1)NO | 0.149938 |
DDIKVAVVGAMSGPIAQWGDMEFNGARQAIKDINAKGGIKGDKLVGVEYDDACDPKQAVAVANKIVNDGIKYVIGHLCSSSTQPASDIYEDEGILMISPGATNPELTQRGYQHIMRTAGLDSSQGPTAAKYILETVKPQRIAIIHDKQQYGEGLARSVQDGLKAANANVVFFDGITAGEKDFSALIARLKKENIDFVYYGGYYPEMGQMLRQARSVGLKTQFMGPEGVGNASLSNIAGDAAEGMLVTMPKRYDQDPANQGIVDALKADKKDPSGPYVWITYAAVQSLATALERTGSDEPLALVKDLKANGANTVIGPLNWDEKGDLKGFDFGVFQWHADGSSTKAK | [NH3+][C@H](C(=O)O)Cc1ccccc1 | 0.18 | 6.744728 | [NH3+][C@@H](Cc1ccccc1)C(=O)O | 0.153014 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | O=C([C@@H](Cc1cc2cc(ccc2nc1N)c1ncccc1C)C)NCCC(C)(C)C | 0.016 | 7.79588 | Cc1cccnc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)NCCC(C)(C)C)cc2c1 | 0.826886 |
MKIGIIGAMEEEVTLLRDKIDNRQTITLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLASTLKVGDIVVSDETRYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAESCIRELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPDAVAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSFDEFLAVAAKQSTLMVETLVQKLAH | CSC[C@H]1C[N@H+](C[C@@H]1O)Cc1cnc2-c1[nH]cnc2N | 0.000005 | 11.30103 | CSC[C@H]1C[N@@H+](Cc2cnc3c(N)nc[nH]c2-3)C[C@@H]1O | 3.073963 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(S(=O)(=O)N([C@@H]1COc1ccccc1)Cc1ccccc1)Cc1ccccc1 | 0.0191 | 7.718966 | O=S1(=O)N(Cc2ccccc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccccc1 | 0.777578 |
VTDRDRLRPPLDERSLRDQLIGAGSGWRQLDVVAQTGSTNADLLARAASGADIDGVVLIAEHQTAGRGRHGRGWAATARAQIILSVGVRVVDVPVQAWGWLSLAAGLAVLDSVAPLIAVPPAETGLKWPNDVLARGGKLAGILAEVAQPFVVLGVGLNVTQAPEEVDPDATSLLDLGVAAPDRNRIASRLLRELEARIIQWRNANPQLAADYRARSLTIGSRVRVELPGGQDVVGIARDIDDQGRLCLDVGGRTVVVSAGDVVHLR | N#N=N[C@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COS(=O)(=O)NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2 | 0.000027 | 10.568636 | [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](COS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)O[C@H]1n1cnc2c(N)ncnc21 | 2.604441 |
AFAHFVLIHTICHGAWIWHKLKPLLEALGHKVTALDLAASGVDPRQIEEIGSFDEYSEPLLTFLEALPPGEKVILVGESCGGLNIAIAADKYCEKIAAAVFHNSVLPDTEHCPSYVVDKLMEVFPDWKDTTYFTYTKDGKEITGLKLGFTLLRENLYTLCGPEEYELAKMLTRKGSLFQNILAKRPFFTKEGYGSIKKIYVWTDQDEIFLPEFQLWQIENYKPDKVYKVEGGDHKLQLTKTKEIAEILQEVADTYN | OC(C(F)(F)F)(C(F)(F)F)O | 550 | 3.259637 | OC(O)(C(F)(F)F)C(F)(F)F | -2.081204 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF | COC(=O)N[C@@H](C(C)(C)C)C(=O)N[N@@H+](Cc1ccc(cc1)c1ccccc1)CCC[C@](C(=O)N[C@@H](C(C)(C)C)C(=O)NC)(Cc1ccccc1)O | 0.0046 | 8.337242 | CNC(=O)[C@@H](NC(=O)[C@@](O)(CCC[N@H+](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C | 1.173942 |
MDVFLMIRRHKTTIFTDAKESSTVFELKRIVEGILKRPPDEQRLYKDDQLLDDGKTLGEGFTSQTARPQAPATVGLAFRADDTFEALIEPFSSPPELPDVM | O[C@@H]1C[C@H](N(C1)C(=O)[C@@H]1C[C@H](CN1C(=O)C)O)C(=O)NCc1ccc(cc1)c1scnc1C | 1.1 | 5.958607 | CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1 | -0.350951 |
MKPPQFTWAQWFETQHINMTSQQCTNAMQVINNYQRRCKNQNTFLLTTFANVVNVCGNPNMTCPSNKTRKNCHHSGSQVPLIHCNLTTPSPQNISNCRYAQTPANMFYIVACDNRDQRRDPPQYPVVPVHLDRII | O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N | 64 | 4.19382 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O | -1.482319 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(c1ccc(cc1)S(=O)(=O)N)NCc1cccc(c1F)F | 0.00029 | 9.537602 | NS(=O)(=O)c1ccc(C(=O)NCc2cccc(F)c2F)cc1 | 1.943467 |
VNKERTFLAVKPDGVARGLVGEIIARYEKKGFVLVGLKQLVPTKDLAESHYAEHKERPFFGGLVSFITSGPVVAMVFEGKGVVASARLMIGVTNPLASAPGSIRGDFGVDVGRNIIHGSDSVESANREIALWFKPEELLTEVKPNPNLYE | O=C(CP(=O)(O)O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N | 620 | 3.207608 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O | -2.114558 |
MVKLKNVTKTYKMGEEIIYALKNVNLNIKEGEFVSIMGPSGSGKSTMLNIIGCLDKPTEGEVYIDNIKTNDLDDDELTKIRRDKIGFVFQQFNLIPLLTALENVELPLIFKYRGAMSGEERRKRALECLKMAELEERFANHKPNQLSGGQQQRVAIARALANNPPIILADQPTWALDSKTGEKIMQLLKKLNEEDGKTVVVVTHDINVARFGERIIYLKDGEVEREEKLR | O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 4.2 | 5.376751 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.723967 |
MTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDSIDVYGDIQFLNQIKEDIQSIEKYPYEYHHFQSDRRIMMALQHVAQHKNIAFQSFYNLIDTVYKDQHFTMFETDAELFGYCYGVAGTVGEVLTPILSDHETHQTYDVARRLGESLQLINILRDVGEDFENERIYFSKQRLKQYEVDIAEVYQNGVNNHYIDLWEYYAAIAEKDFRDVMDQIKVFSIEAQPIIELAARIYIEILDEVRQANYTLHERVFVEKRKKAKLFHEINSKY | C=CCc1cc(ccc1OCCC[NH2+]C(C)C)c1ccccc1 | 2 | 5.69897 | C=CCc1cc(-c2ccccc2)ccc1OCCC[NH2+]C(C)C | -0.517399 |
SSMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRARSVRAKLLSQGGRAATCGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHS | CC(=C)COc1ccc(c(c1)F)[C@@H]1N(C(=O)c2nc(oc2C)C)c2cccc(c2NC2=C1S(=O)(=O)CC(C2)(C)C)O | 0.08 | 7.09691 | C=C(C)COc1ccc([C@H]2C3=C(CC(C)(C)CS3(=O)=O)Nc3c(O)cccc3N2C(=O)c2nc(C)oc2C)c(F)c1 | 0.378791 |
MHLKIVCLSDEVREMYKNHKTHHEGDSGLDLFIVKDEVLKPKSTTFVKLGIKAIALQYKSNYYYKNIVNTSFLLFPRSSISKTPLRLANSIGLIDAGYRGEIIAALDNTSDQEYHIKKNDKLVQLVSFTGEPLSFELVEELDETSRGEGGFGS | O[C@H]1C[C@@H](O[C@@H]1C[NH2+]C(c1ccccc1)c1ccccc1)n1ccc(=O)[nH]c1=O | 0.2 | 6.69897 | O=c1ccn([C@H]2C[C@H](O)[C@@H](C[NH2+]C(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 | 0.12368 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | CCNC(=O)c1noc(c1c1ccc(cc1)OC)c1cc(Cl)c(cc1O)O | 0.0045 | 8.346787 | CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 | 1.180061 |
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS | CCSc1nnc(s1)NC(=O)OC | 681 | 3.166853 | CCSc1nnc(NC(=O)OC)s1 | -2.140686 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC(=O)N[C@H](C(=O)N[N@@H+](C[C@](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(Cc1ccccc1)O)Cc1ccccc1)C(C)C | 0.009 | 8.045757 | COC(=O)N[C@H](C(=O)N[N@H+](Cc1ccccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)C | 0.987077 |
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHV | OC(=O)c1cc(O)[nH]c(=O)c1 | 90 | 4.045757 | O=C(O)c1cc(O)[nH]c(=O)c1 | -1.577239 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H]1OC(=O)N(C1)c1ccccc1)C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCCNC1=O)C(C)C | 0.00204 | 8.69037 | CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)N1CCCNC1=O | 1.400324 |
QCQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVDQWKKKAELYRTNVLLIPLGDDFRFKQNTEWDVQRVNYERLFEHINSQAHFNVQAQFGTLQEYFDAVHQAERAGQAEFPTLSGDFFTYADRSDNYWSGYYTSRPYHKRMDRVLMHYVRAAEMLSAWHSWDGMARIEERLEQARRELSLFQHHDGITGTAKTHVVVDYEQRMQEALKACQMVMQQSVYRLLTKPSIYSPDFSFSYFTLDDSRWPGSGVEDSRTTIILGEDILPSKHVVMHNTLPHWREQLVDFYVSSPFVSVTDLANNPVEAQVSPVWSWHHDTLTKTIHPQGSTTKYRIIFKARVPPMGLATYVLTISDSKPEHTSYASNLLLRKNPTSLPLGQYPEDVKFGDPREISLRVGNGPTLAFSEQGLLKSIQLTQDSPHVPVHFKFLKYGVRSHGDRSGAYLFLPNGPASPVELGQPVVLVTKGKLESSVSVGLPSVVHQTIMRGGAPEIRNLVDIGSLDNTEIVMRLETHIDSGDIFYTDLNGLQFIKRRRLDKLPLQANYYPIPSGMFIEDANTRLTLLTGQPLGGSSLASGELEIMQDRRLASDDERGLGQGVLDNKPVLHIYRLVLEKVNNCVRPSKLHPAGYLTSAAHKASQSLLDPLDKFIFAENEWIGAQGQFGGDHPSAREDLDVSVMRRLTKSSAKTQRVGYVLHRTNLMQCGTPEEHTQKLDVCHLLPNVARCERTTLTFLQNLEHLDGMVAPEVCPMETAAYVSSHSS | CCCCCCCC[NH2+][C@@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O | 17 | 4.769551 | CCCCCCCC[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O | -1.11323 |
MSHEQFRAALQLVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVAVKKMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFLEGGALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILLTHDGRVKLSDFGFCAQVSKEVPRRKSLVGTPYWMAPELISRLPYGPEVDIWSLGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGFLDRLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNRTR | C[N@H+]1CCN([C@H](C1)Cc1ccccc1)C(=O)N1C[C@H]2C(=NN=C2NC(=O)c2cccc(c2)Oc2ccccc2)C1(C)C | 0.064 | 7.19382 | C[N@H+]1CCN(C(=O)N2C[C@@H]3C(NC(=O)c4cccc(Oc5ccccc5)c4)=NN=C3C2(C)C)[C@@H](Cc2ccccc2)C1 | 0.440918 |
KPEPTDEEWELIKTVTEAHVATNAQWKQKRKFLPEDIGQAPIVNAPEGGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED | Cc1cc(cc(c1Oc1ccc(c(c1)C(C)C)O)C)n1ncc(=O)[nH]c1=O | 0.00003 | 10.522879 | Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(C(C)C)c1 | 2.575107 |
HHMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPEGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASRLDLSGWFVAGYSGGDIYHS | C[C@@H]1C[C@H](C)CN(C1)C(=O)c1cc(Br)ccc1NC(=O)CCC(=O)N1CCOCC1 | 0.46 | 6.337242 | C[C@H]1C[C@@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N2CCOCC2)C1 | -0.108216 |
SLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLGPVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTWKDAIRTILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKEGKNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEMGEEVLKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVKTATRVIKPLIDRTFATVVKFFNQKFNAHLDATTD | CCCC1=N[C@H]2[C@@H](S1)O[C@@H]([C@H]([C@@H]2O)O)CO | 0.25 | 6.60206 | CCCC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1 | 0.061553 |
RKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP | N#Cc1ccc(cc1Cn1c(cc(=O)n(c1=O)C)N1CCC[C@H](C1)[NH3+])F | 0.0015 | 8.823909 | Cn1c(=O)cc(N2CCC[C@@H]([NH3+])C2)n(Cc2cc(F)ccc2C#N)c1=O | 1.485933 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | NC(=N)Nc1ccc(cc1)C[C@@H](C(=O)NCCOCCOCC(=O)N)NC(=O)CSc1ccc(cc1)Cl | 80 | 4.09691 | N=C(N)Nc1ccc(C[C@H](NC(=O)CSc2ccc(Cl)cc2)C(=O)NCCOCCOCC(N)=O)cc1 | -1.544446 |
RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPL | COc1cc2ncnc(c2cc1OCC[NH+]1CCCC1)Nc1cc(ccc1C)NC(=O)c1ccnc(c1)N1CCOCC1 | 0.037 | 7.431798 | COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCC[NH+]1CCCC1 | 0.593481 |
AMGSSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQE | C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1ccc(c(c1)OC1CCN(CC1)C(=O)c1cccnc1)C | 0.0242 | 7.616185 | Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2)CC1 | 0.711687 |
ASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPA | O=C1CCCN1 | 57 | 4.244125 | O=C1CCCN1 | -1.450069 |
EVLITGLRTRAVNVPLAYPVHTAVGTVGTAPLVLIDLATSAGVVGHSYLFAYTPVALKSLKQLLDDMAAMIVNEPLAPVSLEAMLAKRFCLAGYTGLIRMAAAGIDMAAWDALGKVHETPLVKLLGANARPVQAYDSHSLDGVKLATERAVTAAELGFRAVKTKIGYPALDQDLAVVRSIRQAVGDDFGIMVDYNQSLDVPAAIKRSQALQQEGVTWIEEPTLQHDYEGHQRIQSKLNVPVQMGENWLGPEEMFKALSIGACRLAMPDAMKIGGVTGWIRASALAQQFGIPMSSHLFQEISAHLLAATPTAHWLERLDLAGSVIEPTLTFEGGNAVIPDLPGVGIIWREKEIGKYLV | OC(=O)C(C(F)(F)F)(C(F)(F)F)O | 27 | 4.568636 | O=C(O)C(O)(C(F)(F)F)C(F)(F)F | -1.242032 |
SSKKVTLSVLSREQSEGVGARVRRSIGRPELKNLDPFLLFDEFKGGRPGGFPDHPHRGFETVSYLLEGGSMAHEDFCGHTGKMNPGDLQWMTAGRGILHAEMPCSEEPAHGLQLWVNLRSSEKMVEPQYQELKSEEIPKPSKDGVTVAVISGEALGIKSKVYTRTPTLYLDFKLDPGAKHSQPIPKGWTSFIYTISGDVYIGPDDAQQKIEPHHTAVLGEGDSVQVENKDPKRSHFVLIAGEPLREPVIQHGPFVMNTNEEISQAILDFRNAKNGFERAKTWKSKIGN | Fc1cc(cc(c1)c1ccncc1)C(=O)N1C[C@@H](CC(C1)(F)F)C(=O)Nc1ccc(cc1)Cl | 8.6 | 5.065502 | O=C(Nc1ccc(Cl)cc1)[C@H]1CN(C(=O)c2cc(F)cc(-c3ccncc3)c2)CC(F)(F)C1 | -0.923502 |
KDDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVYLSFSLLDIVKADSSTNEVDLVYWEQQSWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQNALVNSSGHVQYLPAQRLSFMCDPTGVDSEEGATCAVKFGSWSYGGWEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRER | CC[N@H+]1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C | 0.01 | 8 | CC[N@H+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC | 0.957743 |
PKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK | ONC(=O)[C@H](c1ccc(cc1)c1ccccc1)NC(=O)OC(C)(C)C | 37 | 4.431798 | CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(-c2ccccc2)cc1 | -1.329756 |
ATAKRLPLYYRFLKNLHASGKQRVSSAELSDAVKVDSATIRRDFSYFGALGYNVDYLLSFFRKTLDQDDVILIGVGNLGTAFLHYNTKISMAFDINESKIGTEVGGVPVYNLDDLEQHVKDESVAILTVPAVAAQSITDRLVALGIKGILNFTPARLNVPEHIRIHHIDLAVELQSLVYFLKHYS | 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 | 70 | 4.154902 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.507268 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NC)C(C)C)OCc1ccc(cc1)c1cccnc1)O)O)OCc1ccc(cc1)c1cccnc1 | 0.0001 | 10 | CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2cccnc2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2cccnc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C | 2.239901 |
ALVKEEIQAKEYLENLNKELAKRTNVETEAAWAYGSNITDENEKKKNEISAELAKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDTLSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREFYDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLEDIFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSEIADIVSPFPEKPLVDVSAEMEKQGYTPLKMFQMGDDFFTSMNLTKLPQDFWDKSIIEKPTDGRDLVCHASAWDFYLTDDVRIKQCTRVTQDQLFTVHHELGHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKDYVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAFWKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYKSACIKAGQYDPDNVELPLDNCDIYGSAAAGAAFHNMLSMGASKPWPDALEAFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWTTSNKCVS | O=C(N[C@@H]([P@@](=O)([C@@H]1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC1=c2ccccc2=NC1)O)Cc1ccccc1)OCc1ccccc1 | 94 | 4.026872 | O=C(N[C@H](Cc1ccccc1)[P@](=O)(O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](CC1=c2ccccc2=NC1)C(=O)O)OCc1ccccc1 | -1.589346 |
GSMKIDVVTIFPEYLQPVRQSLPGKAIDAGLVDVAVHDLRRWTHDVHKSVDDSPYGGGPGMVMKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWSTEDHLVIACGRYEGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVIIEAVLRLVPGVLGNASLLEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQSRQRTIERRPDLL | N#C[C@H]1C(=NN=C1c1ccc2c(c1)n(cc2)Cc1ccc(cc1)C[NH+]1CCCCC1)N | 0.07 | 7.154902 | N#C[C@H]1C(N)=NN=C1c1ccc2ccn(Cc3ccc(C[NH+]4CCCCC4)cc3)c2c1 | 0.415968 |
AGAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA | Clc1ccc2c(c1)c(c1cccc(c1)C(C)C)c(c(n2)C(C)C)C(=O)O | 0.016 | 7.79588 | CC(C)c1cccc(-c2c(C(=O)O)c(C(C)C)nc3ccc(Cl)cc23)c1 | 0.826886 |
ARTVVLITGCSSGIGLHLAVRLASDPSQSFKVYATLRDLKTQGRLWEAARALACPPGSLETLQLDVRDSKSVAAARERVTEGRVDVLVCNAGLGLLGPLEALGEDAVASVLDVNVVGTVRMLQAFLPDMKRRGSGRVLVTGSVGGLMGLPFNDVYCASKFALEGLCESLAVLLLPFGVHLSLIECGPVHTAFMEKVLGSPEEVLDRTDIHTFHRFYQYLAHSKQVFREAAQNPEEVAEVFLTALRAPKPTLRYFTTERFLPLLRMRLDDPSGSNYVTAMHREVFG | O=C(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCCCCCCC[C@H]1C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O | 0.003 | 8.522879 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](CCCCCCCCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]2O | 1.292949 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | NC(=O)CCCSc1nc(N)nc(n1)c1c(Cl)cc2c3c1cccc3COC2 | 0.00048 | 9.318759 | NC(=O)CCCSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1 | 1.803171 |
GVPGQVDFYARFSPSPLSMKQFLDFGSCEKTSFMFLRQELPVRLANIMKEISLLPDNLLRTPSVQLVQSWYIQSLQELLDFKDKSAEDAKAIYDFTDTVIRIRNRHNDVIPTMAQGVIEYKESFDPVTSQNVQYFLDRFYMSRISIRMLLNQHSLLFGHIGSINPNCNVLEVIKDGYENARRLCDLYYINSPELELEELNAKSPGQPIQVVYVPSHLYHMVFELFKNAMRATMEHHANRGVYPPIQVHVTLGNEDLTVKMSDRGGGVPLRKIDRLFNYMYSTAPRPRVETSRAVPLAGFGYGLPISRLYAQYFQGDLKLYSLEGYGTDAVIYIKALSTDSIERLPVYNKAAWKHYNTNADDWCVP | ClC(C(=O)O)Cl | 1,000 | 3 | O=C(O)C(Cl)Cl | -2.247652 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVVVGPTPVNIIGRNLLTQIGATLNF | CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1C(F)(F)CO2)O)C | 0.0019 | 8.721247 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC(F)(F)[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 1.420119 |
VEGAVKTEPVDLFHPGFLNSSNYRIPALFKTKEGTLIASIDARRHGGADAPNNDIDTAVRRSEDGGKTWDEGQIIMDYPDKSSVIDTTLIQDDETGRIFLLVTHFPSKYGFWNAGLGSGFKNIDGKEYLCLYDSSGKEFTVRENVVYDKDSNKTEYTTNALGDLFKNGTKIDNINSSTAPLKAKGTSYINLVYSDDDGKTWSEPQNINFQVKKDWMKFLGIAPGRGIQIKNGEHKGRIVVPVYYTNEKGKQSSAVIYSDDSGKNWTIGESPNDNRKLENGKIINSKTLSDDAPQLTECQVVEMPNGQLKLFMRNLSGYLNIATSFDGGATWDETVEKDTNVLEPYCQLSVINYSQKVDGKDAVIFSNPNARSRSNGTVRIGLINQVGTYENGEPKYEFDWKYNKLVKPGYYAYSCLTELSNGNIGLLYEGTPSEEMSYIEMNLKYLESG | OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O | 5 | 5.30103 | CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -0.77251 |
GNATPIPGYVIQSSAQVSDDSAVSKPGFPTSGWYPVSSRSTVYAGLLQNGKYADPFYSTNMQNVPAAQFSVPWWYRTDLNVDDTSSRTYLDFSGVLSKADVWVNGTKVATKDQVNGAYTRHDLDITAQVHTGVNSVAFKVYPNDPNRDLSMGWIDWAQTPPDQNMGIVRDVLVRRSGAVALRSAHVIQKLNSALDHADLTVKADVRNDSANAVQTTVAGTVAGKPISQTVSLAAKERKTVTFPLVGLDRPNVWWPAGMGGQHRYDLDLTASVGGTPSDAAKSKFGVRDVKATLNSSGGRQYSVNGKPLLIRGGGYTPDLFLRWNETAAADKLKYVLNLGLNTVRLEGHIEPDEFFDIADDLGVLTMPGWECCDKWEGQVNGEEKGEPWVESDYPIAKASMFSEAERLRDHPSVISFHIGSDFAPDRRIEQGYLDAMKAADFLLPVIPAASARPSPITGASGMKMNGPYDYVPPVYWYDKSQKDRGGAWSFNSETSAGVDIPTMDTLKRMMSASELDTMWKNPSAKQYHRSSSDTFGNLKLFGDALTKRYGASANLNDFVRKAQLSQYENVRAEFESHSRNYTDSTNPSTGLIYWMLNSPWTSLHWQLFDAYMDQNGAYYGAKKANEPLHIQYSHDNRSVVVINQTSNAVSGLTATTKLYNLDGTEKYSNTKTGLSVGALGAKATAVTVPAVSGLSTTYLAKNVLTDSSGKEVSRNVYWLSTKADTLNWGGSDWYYTPQSAFADLSGLNNLGQSAVGATANSVAGADGTTTTTVTLKNTSGGRLPAFYVDSKVVDSAGKPVLPVEWNDNAVSLWPGETTTLTAKYRTADLKGSKPSVRISGWNTGTQTVPAD | [NH3+]C[C@@H]1[C@@H](O)[C@@H]([C@@H]2[N@H+]1CC[C@@H]2O)O | 175 | 3.756962 | [NH3+]C[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CC[N@@H+]12 | -1.762379 |
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKIRVSINEKCGKEFSEF | [NH3+]CCCC[C@H](C(=O)NCCCCCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)CCCNC(=N)N)CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N | 0.009 | 8.045757 | N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCC[NH3+])NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O | 0.987077 |
HSSGLVPRGSMESGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKAAPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKL | [NH3+][C@H](C(=O)O)CC[N@@H+](C[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCCc1cccc(c1)C(=O)N | 0.043 | 7.366531 | NC(=O)c1cccc(CCC[N@@H+](CC[C@H]([NH3+])C(=O)O)C[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1 | 0.55164 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | N#Cc1cc(ccc1F)c1ccc(s1)[C@]12NC(=N)N(C(=O)[C@@H]2CN(C1)c1ccccc1)C | 0.09 | 7.045757 | CN1C(=N)N[C@@]2(c3ccc(-c4ccc(F)c(C#N)c4)s3)CN(c3ccccc3)C[C@H]2C1=O | 0.345998 |
MYSFPNSFRFGWSQAGFQSEMGTPGSEDPNTDWYKWVHDPENMAAGLVSGDLPENGPGYWGNYKTFHDNAQKMGLKIARLNVEWSRIFPNPLPRPFDESKQDVTEVEINENELKRLDEYANKDALNHYREIFKDLKSRGLYFILNMYHWPLPLWLHDPIRVRRGDFTGPSGWLSTRTVYEFARFSAYIAWKFDDLVDEYSTMNEPNVVGGLGYVGVKSGFPPGYLSFELSRRAMYNIIQAHARAYDGIKSVSKKPVGIIYANSSFQPLTDKDMEAVEMAENDNRWWFFDAIIRGEITREKIVRDDLKGRLDWIGVNYYTRTVVKRTEKGYVSLGGYGHGCERNSVSLAGLPTSDFGWEFFPEGLYDVLTKYWNRYHLYMYVTENGIADDADYQRPYYLVSHVYQVHRAINSGADVRGYLHWSLADNYEWASGFSMRFGLLKVDYNTKRLYWRPSALVYREIATNGAITDEIEHLNSVPPVKPLRH | OC[C@H]1N/C(=N\O)/[C@@H]([C@H]([C@H]1O)O)O | 1.08 | 5.966576 | OC[C@H]1N/C(=N\O)[C@H](O)[C@@H](O)[C@H]1O | -0.345842 |
RPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVHLHVLGGRQMHWPPG | O=C(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=N)[nH]c2=O)NCCC1=CN=C2[C@@H]1C=CC=C2 | 3.65 | 5.437707 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COC(=O)NCCC4=CN=C5C=CC=C[C@H]45)[C@@H](O)[C@H]3O)c2[nH]1 | -0.684889 |
AADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRS | O=N(=O)/C=C/1\NCCN1Cc1ccc(nc1)Cl | 0.092 | 7.036212 | O=[N+]([O-])/C=C1\NCCN1Cc1ccc(Cl)nc1 | 0.339879 |
GSKGRLVIYCSATNVMCENAAKTFEQKYDVKTSFIRNGSGSTFAKIEAEKNNPQADVWYGGTLDPQSQAGELGLLEAYRSPNIDQIMPKFQDPAKVKGNLSSAVYIGILGFAVNTERLKKLGIEKIPQCWNDLTDPKLKGEIQIADPQSSGTAYTAIATFAQLWGEDKAFDYFKHLHPNISQYTKSGITPARNAARGETTVGIGFLHDYALEKEQGAPLEMVVPCEGTGYELGGVSILKGARNLDNAKLFVDFALSKEGQETAWKKGQALQTLTNTTAEQSPLAFDLTKLKLIDYDFEKYGASDERKRLINKWVDEIKLAK | O[C@@H]1O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@H]1O)O)O | 0.023 | 7.638272 | O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 0.725847 |
ASETFEFQAEITQLMSLIINTVYSNKEIFLRELISNASDALDKIRYKSLSDPKQLETEPDLFIRITPKPEQKVLEIRDSGIGMTKAELINNLGTIAKSGTKAFMEALSAGADVSMIGQFGVGFYSLFLVADRVQVISKSNDDEQYIWESNAGGSFTVTLDEVNERIGRGTILRLFLKDDQLEYLEEKRIKEVIKRHSEFVAYPIQLVVTKEVE | COc1cc(O)c(cc1O)NC(=O)CCc1c(Cl)c(O)cc(c1C(=O)OC)O | 0.87 | 6.060481 | COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cc(O)c(OC)cc1O | -0.285642 |
KDTIALVVSTLNNPFFVSLKDGAQKEADKLGYNLVVLDSQNNPAKELANVQDLTVRGTKILLINPTDSDAVGNAVKMANQANIPVITLDRQATKGEVVSHIASDNVLGGKIAGDYIAKKAGEGAKVIELQGIAGTSAARERGEGFQQAVAAHKFNVLASQPADFDRIKGLNVMQNLLTAHPDVQAVFAQNDEMALGALRALQTAGKSDVMVVGFDGTPDGEKAVNDGKLAATIAQLPDQIGAKGVETADKVLKGEKVQAKYPVDLKLVVKQ | O[C@@H]1CO[C@H]([C@@H]([C@@H]1O)O)O | 0.13 | 6.886056 | O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O | 0.243617 |
PQLSPEQLGMIEKLVAAQQQCNRRSFSDRLRVTPWPPHSREARQQRFAHFTELAIVSVQEIVDFAKQLPGFLQLSREDQIALLKTSAIEVMLLETSRRYNPGSESITFLKDFSYNREDFAKAGLQVEFINPIFEFSRAMNELQLNDAEFALLIAISIFSADRPNVQDQLQVERLQHTYVEALHAYVSIHHPHDRLMFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDV | CCCc1c(OCCCN(C(=O)Nc2ccc(cc2)C(=O)O)C)ccc2c1onc2C(F)(F)F | 0.048 | 7.318759 | CCCc1c(OCCCN(C)C(=O)Nc2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12 | 0.521013 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(CN(S(=O)(=O)c1ccc2c(c1)OCO2)C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H]1OC(=O)N(C1)c1ccccc1O)O)C | 0.00147 | 8.832683 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2O)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2 | 1.491558 |
PIELLPETPSQTAGPYVHIGLALEAAGNPTRDQEIWNRLAKPDAPGEHILLLGQVYDGNGHLVRDSFLEVWQADANGEYQDAYNLENAFNSFGRTATTFDAGEWTLHTVKPGVVNNAAGVPMAPHINISLFARGINIHLHTRLYFDDEAQANAKCPVLNLIEQPQRRETLIAKRCEVDGKTAYRFDIRIQGEGETVFFDF | OC(=O)Cc1ccc(c(c1)O)O | 220 | 3.657577 | O=C(O)Cc1ccc(O)c(O)c1 | -1.826093 |
VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRELTFRVVVGEHNLNQNNGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLAQSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYLPTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQYAVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN | CC(C[C@@H](C(=O)N[N@+](Cc1ccccc1)(CC(=O)Nc1ccc(cc1)C(C)C)C)NC(=O)C(F)(F)F)C | 26 | 4.585027 | CC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N[N@@+](C)(CC(=O)Nc1ccc(C(C)C)cc1)Cc1ccccc1 | -1.231524 |
EVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAG | SC[C@H]1SC[C@H]2[N@@H+]1[C@@H](CS2)C(=O)O | 12 | 4.920819 | O=C(O)[C@@H]1CS[C@H]2CS[C@H](CS)[N@H+]21 | -1.016255 |
MTSLEKARELLREFPVVDGHNDLPWALREQVRYDLDARDIAADQSAHLHTDLARLRSGGVGAQYWSVYVRSDLPGAVTATLEQIDCVRRLIDRHPGELRAALTAADMEAARAEGRIASLMGAEGGHSIDNSLATLRALYALGVRYMTLTHNDNNAWADSATDEPGVGGLSAFGREVVREMNREGMLVDLSHVAATTMRDALDTSTAPVIFSHSSSRAVCDHPRNIPDDVLERLSANGGMAMVTFVPKFVLQAAVDWTAEADDNMRAHGFHHLDSSPEAMKVHAAFEERVPRPVATVSTVADHLDHMREVAGVDHLGIGGDYDGTPFTPDGLGDVSGYPNLIAELLDRGWSQSDLAKLTWKNAVRVLDAAEDVSRGLRAARGPSNATIEQLD | OC(=O)C[C@H](C(=O)O)C[P@](=O)([C@@H]([NH3+])C)O | 0.39 | 6.408936 | C[C@H]([NH3+])[P@](=O)(O)C[C@H](CC(=O)O)C(=O)O | -0.062255 |
ECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMSQVGTVNYMPPEAIKDMKISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ | Clc1ccc2c(c1)ncnc2NCC1CC1 | 3.24 | 5.489455 | Clc1ccc2c(NCC3CC3)ncnc2c1 | -0.651715 |
KPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | Clc1cccc(c1)[C@@H](NC(=O)c1cccc(c1)CNC1NCCN1)C | 0.022 | 7.657578 | C[C@H](NC(=O)c1cccc(CNC2NCCN2)c1)c1cccc(Cl)c1 | 0.738223 |
SVPWFPKKISDLDHCANRDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFRELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTI | [NH3+][C@H](C(=O)O)Cc1ccc(cc1)c1ncc(nc1)NCc1ccccc1c1ccccc1C | 0.03 | 7.522879 | Cc1ccccc1-c1ccccc1CNc1cnc(-c2ccc(C[C@H]([NH3+])C(=O)O)cc2)cn1 | 0.65187 |
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQARM | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1cc(Cl)c(c2)Cl | 29.200001 | 4.534617 | OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O | -1.263841 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASF | [NH3+]CC(=O)NCCOCCOCCNC(=O)c1ccc(cc1)S(=O)(=O)N | 0.019 | 7.721246 | NS(=O)(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)C[NH3+])cc1 | 0.77904 |
NLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGVGSAGCAVCFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMYYPNKIIPSRLEDYSKANAAVVEMELATLMVIGTLRKVKTGGILIVDGCPFKWDEGDFDNNLVPHQLENMIKIALGACAKLATKYA | CSC[C@H]1[NH2+][C@H]([C@@H]([C@@H]1O)O)C1=CN=C2[C@H]1N=CNC2=O | 0.0027 | 8.568636 | CSC[C@H]1[NH2+][C@@H](C2=CN=C3C(=O)NC=N[C@@H]23)[C@H](O)[C@@H]1O | 1.322284 |
ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPPYTDGAKLVEPEWFKWSQQKRNEEAKKLLAEAGFTADKPLTFDLLYNTSDLHKKLAIAVASIWKKNLGVNVNLENQEWKTFLDTRHQGTFDVARAGWCADYNEPTSFLNTMLSDSSNNTAHYKSPAFDKLIADTLKVADDTQRSELYAKAEQQLDKDSAIVPVYYYVNARLVKPWVGGYTGKDPLDNIYVKNLYIIKH | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CC1CCCCC1)[NH3+] | 0.62 | 6.207608 | [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O | -0.191322 |
IEDFILHKMLGKGSFGKVFLAEFKKTNQFFAIKALKKDVVLMDDDVECTMVEKRVLSLAWEHPFLTHMFCTFQTKENLFFVMEYLNGGDLMYHIQSCHKFDLSRATFYAAEIILGLQFLHSKGIVYRDLKLDNILLDKDGHIKIADFGMCKENMLGDAKTNTFCGTPDYIAPEILLGQKYNHSVDWWSFGVLLYEMLIGQSPFHGQDEEELFHSIRMDNPFYPRWLEKEAKDLLVKLFVREPEKRLGVRGDIRQHPLFREINWEELERKEIDPQNMFRNFSF | C[NH2+][C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O | 0.00033 | 9.481486 | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 1.907492 |
SDCRTYGFNTQIVHAGQQPDPSTGALSTPIFQTSTFVFDSAEQGAARFALEESGYIYTRLGNPTTDALEKKLAVLERGEAGLATASGISAITTTLLTLCQQGDHIVSASAIYGCTHAFLSHSMPKFGINVSFVDAAKPEEIRAAMRPETKVVYIETPANPTLSLVDIETVAGIAHQQGALLVVDNTFMSPYCQQPLQLGADIVVHSVTKYINGHGDVIGGIIVGKQEFIDQARFVGLKDITGGCMSPFNAWLTLRGVKTLGIRMERHCENALKIARFLEGHPSITRVYYPGLSSHPQYELGQRQMSLPGGIISFEIAGGLEAGRRMINSVELCLLAVSLGDTETLIQHPASMTHSPVAPEERLKAGITDGLIRLSVGLEDPEDIINDLEHAIRKAT | Cc1ncc(c(c1O)CNc1co[nH]c1=O)COP(=O)(O)O | 68 | 4.167491 | Cc1ncc(COP(=O)(O)O)c(CNc2co[nH]c2=O)c1O | -1.499198 |
DPDQLYTTLKNLLAQIKSHPSAWPFMEPVKKSEAPDYYEVIRFPIDLKTMTERLRSRYYVTRKLFVADLQRVIANCREYNPPDSEYCRCASALEKFFYFKLKEGGLID | C[N@@H+]1C[C@@H](C[C@@H](C1)c1ccc2c(c1)OCCO2)N[C@@H]1Nc2cc[nH]c2C(=O)N1C | 0.105 | 6.978811 | CN1C(=O)c2[nH]ccc2N[C@H]1N[C@@H]1C[C@H](c2ccc3c(c2)OCCO3)C[N@H+](C)C1 | 0.30308 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | C[N@@H+]1CC[C@H](CC1)NC(=O)c1ccc(cc1F)Nc1ncc(c(n1)Nc1ccc(c(c1)NS(=O)(=O)C(C)(C)C)Cl)C | 0.012 | 7.920819 | Cc1cnc(Nc2ccc(C(=O)NC3CC[NH+](C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1 | 0.906981 |
REATWVTEKPLTLKIHMHFRDKWVWDENWPVAREVARLTNVKLVGVANRAATNSQEQFNLMMASGQLPDIVGGDNLKDKFIRYGMEGAFIPLNKLIDQNAPNLKAFFKTHPEVQRAITAPDGNIYYLPYVPDGLVSRGYFIRQDWLDKLHLKTPQTVDELYTVLKAFKEKDPNGNGKADEIPFINRDPEEVFRLVNFWGARSTGSNTWMDFYVENGKIKHPFAEVAFKDGIKHVAQWYKEGLIDPEIFTRKARSREQTFGNNIGGMTHDWFASTALFNDALSKNIPGFKLVPMAPPINSKGQRWEEDARQIPRPDGWAITATNKNPVETIKLFDFYFGPKGRELSNFGVPGLTYDIKNGKPVYKDTVLKAAQPVNNQMYDIGAQIPIGFWQDYEYERQWTNDVALQGIDMYIKNKYVLPQFTGVNLTVEEREIYDKYWPDVKTYMFEMGQSWVMGTKDPEKTWNDYQQQLKNRGFYQVMIVMQKAYDRQY | OC(=O)[C@@H]1O[C@@H](O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)O)C(=O)O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1OC(=C[C@@H]([C@@H]1O)O)C(=O)O)O)O | 15 | 4.823909 | O=C(O)C1=C[C@H](O)[C@H](O)[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](O[C@@H]3[C@H](C(=O)O)O[C@@H](O[C@@H]4[C@@H](C(=O)O)O[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)O1 | -1.078382 |
EIPLKYGATNEGKRQDPAMQKFRDNRLGAFIHWGLYAIPGGEWNGKVYGGAAEWLKSWAKVPADEWLKLMDQWNPTKFDAKKWAKMAKEMGTKYVKITTKHHEGFCLWPSKYTKYTVANTPYKRDILGELVKAYNDEGIDVHFYFSVMDWSNPDYRYDIKSKEDSIAFSRFLEFTDNQLKELATRYPTVKDFWFDGTWDASVKKNGWWTAHAEQMLKELVPGVAINSRLRADDKGKRHFDSNGRLMGDYESGYERRLPDPVKDLKVTQWDWEACMTIPENQWGYHKDWSLSYVKTPIEVIDRIVHAVSMGGNMVVNFGPQADGDFRPEEKAMATAIGKWMNRYGKAVYACDYAGFEKQDWGYYTRGKNDEVYMVVFNQPYSERLIVKTPKGITVEKATLLTTGEDITVVETTRNEYNVSVPKKNPGEPYVIQLKVRA | O[C@@H]1C[NH2+][C@H]([C@H]([C@H]1O)O)C | 0.0551 | 7.258848 | C[C@@H]1[NH2+]C[C@@H](O)[C@H](O)[C@@H]1O | 0.482606 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(Cc1ccccc1)NCc1ccc(cc1)S(=O)(=O)N | 0.054 | 7.267606 | NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2)cc1 | 0.488221 |
SHMEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKM | COC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(-n3c1nnc3C)sc(c2C)C | 0.0167 | 7.777284 | COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 | 0.814964 |
LTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMT | O=C1N[C@@]23C[N@H+]4[C@@]1(CCC4)C[C@H]3C(c1c(C2)c2cc(Cl)c(cc2[nH]1)Br)(C)C | 2 | 5.69897 | CC1(C)c2[nH]c3cc(Br)c(Cl)cc3c2C[C@@]23C[N@@H+]4CCC[C@]4(C[C@@H]12)C(=O)N3 | -0.517399 |
QQMGRGSMSKIVKIIGREIIDSRGNPTVEAEVHLEGGFVGMAAAPSGASTGSREALELRDGDKSRFLGKGVTKAVAAVNGPIAQALIGKDAKDQAGIDKIMIDLDGTENKSKFGANAILAVSLANAKAAAAAKGMPLYEHIAELNGTPGKYSMPVPMMNIINGGEHADNNVDIQEFMIQPVGAKTVKEAIRMGSEVFHHLAKVLKAKGMNTAVGDEGGYAPNLGSNAEALAVIAEAVKAAGYELGKDITLAMDCAASEFYKDGKYVLAGEGNKAFTSEEFTHFLEELTKQYPIVSIEDGLDESDWDGFAYQTKVLGDKIQLVGDDLFVTNTKILKEGIEKGIANSILIKFNQIGSLTETLAAIKMAKDAGYTAVISHRSGETEDATIADLAVGTAAGQIKTGSMSRSDRVAKYNQLIRIEEALGEKAPYNGRKEIKGQ | O[C@H]1C[C@@H](C(=O)N1O)P(=O)(O)O | 0.0034 | 8.468521 | O=C1[C@@H](P(=O)(O)O)C[C@H](O)N1O | 1.258102 |
DDFAKLEEQFDAKLGIFALDTGTNRTVTYRPDERFAFASTIKALTVGVLLQQKSIEDLNQRITYTRDDLVNYNPITEKHVDTGMTLKELADASLRYSDNTAQNLILKQIGGPESLKKELRKIGDEVTNPERFEPELNEVNPGETQDTSTARALATSLQAFALEDKLPSEKRELLIDWMKRNTTGDALIRAGVPEGWEVADKTGAGSYGTRNDIAIIWPPKGDPVVLAVLSSRDKKDAKYDDKLIAEATKVVVKAL | OC(=O)C(CC(=O)O)(CC(=O)O)[NH3+] | 250 | 3.60206 | [NH3+]C(CC(=O)O)(CC(=O)O)C(=O)O | -1.861684 |
APVPVTKLVCDGDTYKCTAYLDYGDGKWVAQWDTAVFHT | CS[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1NC(=O)C)O)O | 700 | 3.154902 | CS[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1NC(C)=O | -2.148347 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)O)C | 0.00015 | 9.823909 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 2.127012 |
SMDLYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLE | Cc1ccccc1c1cccc2c1n(CC[NH+]1CCOCC1)c(c2CCCOc1cccc2c1cccc2)C(=O)O | 0.021 | 7.677781 | Cc1ccccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CC[NH+]3CCOCC3)c12 | 0.751175 |
TRTRGYVTTKDGIKWYYEQEGSGPDVVLIPDGLGECQMFDKPMSLIASNGFRVTTFDMPGMSRSSDAPPETYQDITGRKLAGYIITLLDTLDIKIASVWGCASGASTVLALCSDYPERVRNGMPHEVPTENPDILLHIHEVDPATISQEMAANSRAYSGNVEAWDALGPEVHARLHDNYPRWAYGYPRTIPPSAPVKTEDLHKVPIDWTVGASTPTKLFFENIVIAAREGINIGTLPGNHFPYVSHPEEFAKYVVETSRKYLK | O[C@@H]1CCC/C=C/c2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O | 0.44 | 6.356547 | C[C@H]1CCC[C@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1 | -0.09584 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | CCC[C@H]1Cc2n(-c3c(O1)cc(C(=O)N)c(c3)Cl)c1c(c2C)C(=O)CC(C1)(C)C | 0.115 | 6.939302 | CCC[C@H]1Cc2c(C)c3c(n2-c2cc(Cl)c(C(N)=O)cc2O1)CC(C)(C)CC3=O | 0.277752 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVESQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | COCCO[C@@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)C[C@@H]([C@@H](NC(=O)c1cc(cc(c1)N(S(=O)(=O)C)C)C(=O)N[C@@H](c1ccccc1)C)COc1cc(F)cc(c1)F)O | 0.0031 | 8.508638 | COCCO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C | 1.28382 |
GTIYPRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVLGRN | CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCCNC(=N)N)NC(=O)[C@@H]([NH3+])C | 2.41 | 5.617983 | CSCC[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C | -0.569318 |
MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAAAINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK | Cc1ccc(cc1)C | 422 | 3.374687 | Cc1ccc(C)cc1 | -2.007447 |
DVSFRLSGADPSSYGMFIKDLRNALPHTEKVYNIPLLLPSVSGAGRYLLMHLFNYDGNTITVAVDVTNVYIMGYLALTTSYFFNEPAADLASQYVFRSARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDTAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSSATISLENSWSGLSKQIQLAQGNNGVFRTPTVLVDSKGNRVQITNVTSNVVTSNIQLLLNTKNI | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=N)[nH]c1=O | 0.94 | 6.026872 | N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.307188 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [NH3+]Cc1ccccc1 | 321 | 3.493495 | [NH3+]Cc1ccccc1 | -1.931282 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | C/C(=C\C(=O)O)/c1ccc(cc1)Cl | 905 | 3.043351 | C/C(=C\C(=O)O)c1ccc(Cl)cc1 | -2.21986 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@H]2[C@@H](C1)OCCO2)O)CC(C)C | 0.00018 | 9.744727 | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3OCCO[C@@H]3C2)cc1 | 2.076251 |
NEDWCAVCQNGGELLCCEKCPKVFHLSCHVPTLTNFPSGEWICTFCRDLSKPEVEYKKTEGLVKLTPIDKRKCERLLLFLYCHEMSLAFQDPVPLTVPDYYKIIKNPMDLSTIKKRLQESMYSKPEDFVADFRLIFQNCAEFNEPDSEVANAGIKLENYFEELLKNLYP | [NH3+]Nc1sc2c(n1)ccc(c2)C(=O)N[NH3+] | 100 | 4 | [NH3+]NC(=O)c1ccc2nc(N[NH3+])sc2c1 | -1.606573 |
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.