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 |
|---|---|---|---|---|---|
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Fc1ccc(c(c1)CO[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)OCc1cc(F)ccc1F)O)O)C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)F | 0.0033 | 8.481486 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1cc(F)ccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1cc(F)ccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.266413 |
GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE | O=C1CCCCCCCCCCCOC(=O)[C@H]2N(C(=O)C(=O)C(CO1)(C)C)CCCC2 | 0.1 | 7 | CC1(C)COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O | 0.316664 |
DEAEASKFVEEYDRTSQVVWNEYAGANWNYNTNITTETSKILLQKNMQIAQHTLKYGTQARKFDVNQLQNTTIKRIIKKVQDLERAALPAQELEEYNKILLDMETTYSVATVCHPQGSCLQLEPDLTNVMATSRKYEDLLWAWEGWRDKAGRAILQFYPKYVELINQAARLNGYVDAGDSWRSMYETPSLEQDLERLFQELQPLYLNLHAYVRRALHRHYGAQHINLEGPIPAHLLGNMWAQTWSNIYDLVVPFPSAPSMDTTEAMLKQGWTPRRMFKEADDFFTSLGLLPVPPEFWQKSMLEKPTDGREVVCHASAWDFYNGKDFRIKQCTTVNLEDLVVAHHEMGHIQYFMQYKDLPVALREGANPGFHEAIGDVLALSVSTPKHLHSLNLLSSSDEHDINFLMKMALDKIAFIPFSYLVDQWRWRVFDGSITKENYNQEWWSLRLKYQGLCPPVPRTQGDFDPGAKFHIPSSVPYIRYFVSFIIQFQFHEALCQAAGHTGPLHKCDIYQSKEAGQRLATAMKLGFSRPWPEAMQLITGQPQMSASAMLSYFKPLLDWLRTENELHGEKLGWP | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CC1=CN=C2C1=CC=CC2)[NH2+][C@H](C(=O)O)CCc1ccccc1 | 0.0066 | 8.180456 | [NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](CC1=CN=C2CC=CC=C12)C(=O)O | 1.073429 |
GPVIRVAGDSTAVGEGGRWMKEMVEAWGKKTGTRVEYIDSPADTNDRLALYQQYWAARSPDVDVYMIDVIWPGIVAPHALDLKPYLTEAELKEFFPRIVQNNTIRGKLTSLPFFTDAGILYYRKDLLEKYGYTSPPRTWNELEQMAERVMEGERRAGNRDFWGFVFQGKPYEGLTCDALEWIYSHGGGRIVEPDGTISVNNGRAALALNRAHGWVGRIAPQGVTSYAEEEARNVWQQGNSLFMRNWPYAYALGQAEGSPIRGKFGVTVLPKASADAPNAATLGGWQLMVSAYSRYPKEAVDLVKYLASYEVQKDNAVRLSRLPTRPALYTDRDVLARNPWFRDLLPVFQNAVSAPSDVAGARYNQVSEAIWTEVHSVLTGRKKGEQAVRDLEARIRRILRHHHH | OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O | 1.61 | 5.793174 | OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -0.457007 |
PPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPMDEKSL | SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+] | 668 | 3.175224 | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O | -2.135319 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSASSFIITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGEGCAQKNKPGVYTKVCNYVSWIKQTIASN | COC(=O)[C@H](Cc1cccc(c1)C(=N)N)NC(=O)CNS(=O)(=O)c1ccc(cc1)C | 19.559999 | 4.708631 | COC(=O)[C@H](Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1 | -1.152284 |
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | Cc1cccc(c1)/C=N/NC(=O)[C@H](CC1=c2ccccc2=NC1)[NH3+] | 0.0254 | 7.595166 | Cc1cccc(/C=N/NC(=O)[C@@H]([NH3+])CC2=c3ccccc3=NC2)c1 | 0.698212 |
SMVKSGKARAHTNIALIKYWGKADETYIIPMNNSLSVTLDRFYTETKVTFDPDFTEDCLILNGNEVNAKEKEKIQNYMNIVRDLAGNRLHARIESENYVPTAAGLASSASAYAALAAACNEALSLNLSDTDLSRLARRGSGSASRSIFGGFAEWEKGHDDLTSYAHGINSNGWEKDLSMIFVVINNQSKKVSSRSGMSLTRDTSRFYQYWLDHVDEDLNEAKEAVKNQDFQRLGEVIEANGLRMHATNLGAQPPFTYLVQESYDAMAIVEQCRKANLPCYFTMDAGPNVKVLVEKKNKQAVMEQFLKVFDESKIIASDIISSGVEIIK | OC(=O)[C@@H]1CCCN1C(=O)CO[P@@](=O)(OP(=O)(O)O)O | 4.3 | 5.366531 | O=C(O)[C@@H]1CCCN1C(=O)CO[P@](=O)(O)OP(=O)(O)O | -0.730518 |
DWPTRQVTLVVPFTSGGTTDMLARLIAARLSEHYGQSFVIDNRSGESGNIAASYVAKVPADGYTFIIGTPGIHATNRLVYRTMGYDPATDFTPVIVIARVPNLLSVTKSLPVTSVADLISYARQRPRELFYGVSALGSTGHLSTELFKTMTGVEITAVPYKGSAPMLRDLAEGRVHLTIDNLPASKPLLEAGEIRPLAVTTAKRWPPLSHLPTIAEAGVPGYETASWFTVGAPRGTPTEIVTSLNTTVAAFLGSDSGTVKLREIGAEPGGGSPQDMQRHVEAEIARWEKVAKTAGIAPL | OC(=O)CCCCC(=O)O | 0.55 | 6.259637 | O=C(O)CCCCC(=O)O | -0.157967 |
IIGGTECKPHSRPYMAYLEIVTSNGPSKFCGGFLIRRNFVLTAAHCAGRSITVTLGAHNITEEEDTWQKLEVIKQFRHPKYNTSTLHHDIMLLKLKEKASLTLAVGTLPFPSQKNFVPPGRMCRVAGWGRTGVLKPGSDTLQEVKLRLMDPQACSHFRDFDHNLQLCVGNPRKTKSAFKGDSGGPLLCAGAAQGIVSYGRSDAKPPAVFTRISHYQPWINQILQAN | OP(=O)([C@H](c1cccc2c1cccc2)C(=O)c1cc2ccccc2cc1C(=O)N(C1CCN(CC1)C(=O)c1ccc2c(c1)cccc2)C)O | 0.0023 | 8.638272 | CN(C(=O)c1cc2ccccc2cc1C(=O)[C@@H](c1cccc2ccccc12)P(=O)(O)O)C1CCN(C(=O)c2ccc3ccccc3c2)CC1 | 1.366926 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGVGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | 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]1CCO2)O)C | 0.000117 | 9.931072 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 | 2.195713 |
KWDYKNKENGPHRWDKLHKDFEVCKSGKSQSPINIEHYYHTQDKADLQFKYAASKPKAVFFTHHTLKASFEPTNHINYRGHDYVLDNVHFHAPMEFLINNKTRPLSAHFVHKDAKGRLLVLAIGFEEGKENPNLDPILEGIQNFKEVALDAFLPKSINYYHFNGSLTAPPCTEGVAWFVIEEPLEVSAKQLAEIKKRMKNSPNQRPVQPDYNTVIIKSSAETR | CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N | 0.193 | 6.714443 | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 0.133599 |
RRALRLGVNGLPNSLEPVNAISNVGPRIVNQIFDTLIARDFFAKGAPGNAIDLVPALAESWERIDEKSVRFKLRQKVMFHDGVELTADDVAYTFSSERLWGPEAIKKIPLGKSYSLDFDEPVVEDKYTVTLRTKTPSYLIETFVASWMSRIVPKEYYKKLGAVDFGNKPVGTGPYKFVEFVAGDRVVLEANDAYWGPKPTASKITYQIVAEPATRVAGLISGEYDIITTLTPDDIQLINSYPDLETRGTLIENFHMFTFNMNQEVFKDKKLRRALALAVNRPIMVEALWKKQASIPAGFNFPNYGETFDPKRKAMEYNVEEAKRLVKESGYDGTPITYHTMGNYYANAMPALMMMIEMWKQIGVNVVMKTYAPGSFPPDNQTWMRNWSNGQWMTDAYATIVPEFGPNGQVQKRWGWKAPAEFNELCQKVTVLPNGKERFDAYNRMRDIFEEEAPAVILYQPYDVYAARKDVHWKPVSFEMMEFRNNLSFG | OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)OP(=O)(O)O | 1.16 | 5.935542 | O=P(O)(O)O[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O | -0.365738 |
YRYTGKLRPHYPLMPTRPVPSYIQRPDYADHPLGMSESEQALKGTSQIKLLSSEDIEGMRLVCRLAREVLDVAAGMIKPGVTTEEIDHAVHLACIARNCYPSPLNYYNFPKSCCTSVNEVICHGIPDRRPLQEGDIVNVDITLYRNGYHGDLNETFFVGEVDDGARKLVQTTYECLMQAIDAVKPGVRYRELGNIIQKHAQANGFSVVRSYCGHGIHKLMHTAPNVPHYAKNKAVGVMKSGHVFTIEPMICEGGWQDETWPDGWTAVTRDGKRSAQFEHTLLVTDTGCEILTRRLDSARPHFMS | [NH3+][C@H](P(=O)(O)O)c1ccccc1 | 6.6 | 5.180456 | [NH3+][C@@H](c1ccccc1)P(=O)(O)O | -0.849807 |
DASGVRLAIVASSWHGKICDALLDGARKVAAGCGLDDPTVVRVLGAIEIPVVAQELARNHDAVVALGVVIRGQTPHFDYVCDAVTQGLTRVSLDSSTPIANGVLTTNTEEQALDRAGLPTSAEDKGAQATVAALATALTLRELRAHS | Clc1[nH]c(=O)[nH]c(=O)c1CCCCOP(=O)(O)O | 0.72 | 6.142667 | O=c1[nH]c(Cl)c(CCCCOP(=O)(O)O)c(=O)[nH]1 | -0.232954 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C | 0.0033 | 8.481486 | CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C | 1.266413 |
MIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFDGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISY | ONC(=O)[C@H]([C@](c1ccc(cc1)O)(O)C)NC(=O)c1ccc(cc1)C#CC#Cc1ccc(cc1)N | 0.000024 | 10.619789 | C[C@](O)(c1ccc(O)cc1)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO | 2.637234 |
ARKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYTTAVTATSNEIKESPLHGTENTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRL | OC[C@@H]1O[C@@H](C[C@H]1O)n1c(=O)[nH]c2c1ncnc2N | 24 | 4.619789 | Nc1ncnc2c1[nH]c(=O)n2[C@@H]1C[C@@H](O)[C@H](CO)O1 | -1.209239 |
ESTEFEKNQKRYQDLISTFPHEKGWRPKEPLIEYGGYWWLPSLLEGCIHAQEFFQARPSDFLVCSYPKTGTTWLKALTFAIANRSRFDDSSNPLLKRNPHEFVPYIEIDFPFFPEVDVLKDKGNTLFSTHIPYELLPDSVVKSGCKMVYIWREPKDTFISMWTFLHKERTELGPVSNLEESFDMFCRGLSGYGPYLNHILAYWKAYQENPDRILFLKYETMRADPLPYVKSLAEFMGHGFTAEEEEKGVVEKVVNLCSFETLKNLEANKGEKDREDRPGVYANSAYFRKGKVGDWSNYLTPEMAARIDGLMEEKFKGTGLLE | O[C@@H]1[C@H](OP(=O)(O)O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O | 4.2 | 5.376751 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O | -0.723967 |
AKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL | OCC[NH+]1CCN(CC1)c1cc(nc(n1)C)Nc1ncc(s1)C(=O)Nc1ccc(cc1)Oc1ccccc1 | 0.015 | 7.823909 | Cc1nc(Nc2ncc(C(=O)Nc3ccc(Oc4ccccc4)cc3)s2)cc(N2CC[NH+](CCO)CC2)n1 | 0.844854 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASF | CCCCCCCCOS(=O)(=O)N | 0.0026 | 8.585027 | CCCCCCCCOS(N)(=O)=O | 1.332791 |
PITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | ONC(=O)c1ccccc1 | 0.144 | 6.841638 | O=C(NO)c1ccccc1 | 0.215141 |
VNASPLKHFVTAKKKINGIFEQLGAYIQESATFLEDTYRNAELDPVTTEEQVLDVKGYLSKVRGISEVLARRHMKVAFFGRTSNGKSTVINAMLWDKVLPSGIGHTTNCFLRVEGTDGHEAFLLTEGSEEKRSAKTVNQLAHALHQDKQLHAGSLVSVMWPNSKCPLLKDDLVLMDSPGIDVTTELDSWIDKFCLDADVFVLVANSESTLMQTEKHFFHKVSERLSRPNIFILNNRWDASASEPEYMEEVRRQHMERCTSFLVDELGVVDRSQAGDRIFFVSAKEVLNARIQKAQGMPEGGGALAEGFQVRMFEFQNFERRFEECISQSAVKTKFEQHTVRAKQIAEAVRLIMDSLHMAAREQQVYCEEMREERQDRTRENLEQEIAAMNKKIEVLDSLQSKAKLLRNKAGWLDSELNMFTHQYLQPS | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O | 14.4 | 4.841638 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 | -1.067017 |
ADYDLKFGMNAGTSSNEYKAAEMFAKEVKEKSQGKIEISLYPSSQLGDDRAMLKQLKDGSLDFTFAESARFQLFYPEAAVFALPYVISNYNVAQKALFDTEFGKDLIKKMDKDLGVTLLSQAYNGTRQTTSNRAINSIADMKGLKLRVPNAATNLAYAKYVGASPTPMAFSEVYLALQTNAVDGQENPLAAVQAQKFYEVQKFLAMTNHILNDQLYLVSNETYKELPEDLQKVVKDAAENAAKYHTKLFVDGEKDLVTFFEKQGVKITHPDLVPFKESMKPYYAEFVKQTGQKGESALKQIEAINPKGEA | OC[C@H]([C@H]([C@@H]1O[C@@](O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O | 0.028 | 7.552842 | CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | 0.671079 |
ENSKKTQELVEKLPHEVLELYKNVGGEIYITDKRLTQHEELSDSSHKDMFIVSSEGKSFPLREHFVFAKGGKEPSLIIHAEDYASHLSSVEVYYELGKAIIRDTFPLNQKELGNPKFINAINEVNQQKEGKGVNAKADEDGRDLLFGKELKKNLEHGQLVDLDLISGNLSEFQHVFAKSFALYYEPHYKEALKSYAPALFNYMLELDQMRFKEISDDVKEKNKNVLDFKWYTRKAESWGVQTFKNWKENLTISEKDIITGYTGSKYDPINEYLRKYDGEIIPNIGGDLDKKSKKALEKIENQIKNLDAALQKSKITENLIVYRRVSELQFGKKYEDYNLRQNGIINEEKVMELESNFKGQTFIQHNYMSTSLVQDPHQSYSNDRYPILLEITIPEGVHGAYIADMSEYPGQYEMLINRGYTFKYDKFSIVKPGKEYLKVNLSIYL | Fc1ccc2c(c1)c(O)nc1c2CN(CC1)C(=O)CC[NH+]1CCCCC1 | 1.7 | 5.769551 | O=C(CC[NH+]1CCCCC1)N1CCc2nc(O)c3cc(F)ccc3c2C1 | -0.472151 |
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | OC(=O)COc1c(sc(c1Br)c1ccc(cc1)O)C(=O)O | 0.3 | 6.522879 | O=C(O)COc1c(C(=O)O)sc(-c2ccc(O)cc2)c1Br | 0.010792 |
SIRLADLAQQLDAELHGDGDIVITGVASMQSAQTGHITFMVNPKYREHLGLCQASAVVMTQDDLPFAKSAALVVKNPYLTYARMAQILDTTPQPAQNIAPSAVIDATAKLGNNVSIGANAVIESGVELGDNVIIGAGCFVGKNSKIGAGSRLWANVTIYHEIQIGQNCLIQSGTVVGADGFGYANDRGNWVKIPQIGRVIIGDRVEIGACTTIDRGALDDTIIGNGVIIDNQCQIAHNVVIGDNTAVAGGVIMAGSLKIGRYCMIGGASVINGHMEICDKVTVTGMGMVMRPITEPGVYSSGIPLQPNKVWRKTAALVMNIDDMSKRLKSLERKV | CCOc1ccccc1n1nnc(c1N)S(=O)(=O)c1ccc(cc1)C | 10.3 | 4.987163 | CCOc1ccccc1-n1nnc(S(=O)(=O)c2ccc(C)cc2)c1N | -0.973724 |
IPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTFA | OC(=O)c1ccc2c(c1)nsn2 | 3,500 | 2.455932 | O=C(O)c1ccc2nsnc2c1 | -2.596442 |
FTTEIHPSCVTRQKVIGAGEFGEVYKGMLKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLP | F[C@@H]1C[NH2+]CC[C@H]1NC(=O)c1cccc(c1)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl | 0.468 | 6.329754 | Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)N[C@@H]3CC[NH2+]C[C@H]3F)c2)s1 | -0.113017 |
LSPAVQTFWKWLQEEGVITAKTPVKASVVTEGLGLVALKDISRNDVILQVPKRLWINPDAVAASEIGRVCSELKPWLSVILFLIRERSREDSVWKHYFGILPQETDSTIYWSEEELQELQGSQLLKTTVSVKEYVKNECLKLEQEIILPNKRLFPDPVTLDDFFWAFGILRSRAFSRLNLVVVPMADLINHSAGVTTEDHAYEVYLFSLKSPLSVKAGEQVYIQYDLNKSNAELALDYGFIEPNENRHAYTLTLEISESDPFFDDKLDVAESNGFAQTAYFDIFYNRTLPPGLLPYLRLVALGGTDAFLLESLFRDTIWGHLELSVSRDNEELLCKAVREACKSALAGYHTTIEQDRELKEGNLDSRLAIAVGIREGEKMVLQQIDGIFEQKELELDQLEYYQERRLKDLGLCGENGDILENLY | C[S@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+] | 0.29 | 6.537602 | C[S@@H](CC[C@H]([NH3+])C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 0.02023 |
TLMENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYSEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHDEVAAAGKQAAQKLEQFVSILMASIPLPD | OC[C@H]1C[N@H+](C[C@@H]1O)C[C@@H]1C=Nc2c1[nH]c(=N)[nH]c2=O | 0.000066 | 10.180456 | N=c1[nH]c2c(c(=O)[nH]1)N=C[C@H]2C[N@H+]1C[C@H](O)[C@@H](CO)C1 | 2.355587 |
KKIIETQRAPGAIGPYVQGVDLGSMVFTSGQIPVPQTGEIPADVQDQARLSLENVKAIVVAAGLSVGDIIKMTVFITDLNDFATINEVYKQFFDEHQATYPTRSCVQVARLPKDVKLEIEAIAVRS | CCC(=O)C(=O)O | 2,000 | 2.69897 | CCC(=O)C(=O)O | -2.440636 |
KWDYDLRCGEYTLNLNEKTLIMGILNDSFSDGGSYNEVDAAVRHAKEMRDEGAHIIDIGSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRMAKMMDAMIGK | OC(=O)CCc1nnc2c(c1O)c(=O)[nH]c(n2)N | 0.273 | 6.563838 | Nc1nc2nnc(CCC(=O)O)c(O)c2c(=O)[nH]1 | 0.037049 |
GLGTARLQLVEFSAFVEPQRHLFVHISQLESVDVRQIYDKFPEKKGGLRELYDRGPPHAFFLVKFWADLNWGFYGVSSQYESLEHMTLTCSSKVCSFGKQVVEKVETERAQLEDGRFVYRLLRSPMCEYLVNFLHKLRQLPERYMMNSVLENFTILQVVTNRDTQELLLCTAYVFEVSTSERGAQHHIYRLVR | Brc1cccc(c1)Nc1ccccc1C(=O)O | 234 | 3.630784 | O=C(O)c1ccccc1Nc1cccc(Br)c1 | -1.843269 |
MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFE | CN1CCc2c3c1cc1ccc(c(c1c3ccc2)O)O | 1,752 | 2.756466 | CN1CCc2cccc3c2c1cc1ccc(O)c(O)c13 | -2.403776 |
RTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRGN | [NH3+][C@H](C(=O)O)Cn1ccc(=O)n(c1=O)Cc1ccccc1C(=O)O | 3.94 | 5.404504 | [NH3+][C@@H](Cn1ccc(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O | -0.706175 |
KIPRGNGPYSVGCTDLMFDHTNKGTFLRLYYPSQDNDRLDTLWIPNKEYFWGLSKFLGTHWLMGNILRLLFGSMTTPANWNSPLRPGEKYPLVVFSHGLGAFRTLYSAIGIDLASHGFIVAAVEHRDRSASATYYFKDQSAAEIGDKSWLYLRTLKQEEETHIRNEQVRQRAKECSQALSLILDIDHGKPVKNALDLKFDMEQLKDSIDREKIAVIGHSFGGATVIQTLSEDQRFRCGIALDAWMFPLGDEVYSRIPQPLFFINSEYFQYPANIIKMKKCYSPDKERKMITIRGSVHQNFADFTFATGKIIGHMLKLKGDIDSNVAIDLSNKASLAFLQKHLGLHKDFDQWDCLIEGDDENLIPGTNINTT | N#Cc1cc(OCCN2C[C@](CC2=O)(C)c2ccccc2)ccc1F | 0.45 | 6.346787 | C[C@@]1(c2ccccc2)CC(=O)N(CCOc2ccc(F)c(C#N)c2)C1 | -0.102097 |
EVLITGLRTRAVNVPLAYPVHTAVGTVGTAPLVLIDLATSAGVVGHSYLFAYTPVALKSLKQLLDDMAAMIVNEPLAPVSLEAMLAKRFCLAGYTGLIRMAAAGIDMAAWDALGKVHETPLVKLLGANARPVQAYDSHSLDGVKLATERAVTAAELGFRAVKTKIGYPALDQDLAVVRSIRQAVGDDFGIMVDYNQSLDVPAAIKRSQALQQEGVTWIEEPTLQHDYEGHQRIQSKLNVPVQMGENWLGPEEMFKALSIGACRLAMPDAMKIGGVTGWIRASALAQQFGIPMSSHLFQEISAHLLAATPTAHWLERLDLAGSVIEPTLTFEGGNAVIPDLPGVGIIWREKEIGKYLV | O=N[N+](=O)c1ccccc1 | 2.7 | 5.568636 | O=N[N+](=O)c1ccccc1 | -0.600953 |
GMKIAILGAMSEEITPLLETLKDYTKIEHANNTYYFAKYKDHELVLAYSKIGKVNSTLSASVMIEKFGAQVLLFTGVAGAFNPELEIGDLLYATKLAQYDLDITAFGHPLGFVPGNEIFIKTDEKLNNLALEVAKELNIKLRAGIIATGDEFICDEAKKAKIREIFNADACEMEGASVALVCDALKVPCFILRAMSDKAGEKAEFDFDEFVINSAKISANFVLKMCEKL | CCCCCCSC[C@H]1C[N@H+](C[C@@H]1O)CC1=c2ncnc(c2=NC1)N | 0.00065 | 9.187087 | CCCCCCSC[C@H]1C[N@@H+](CC2=c3ncnc(N)c3=NC2)C[C@@H]1O | 1.718759 |
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTGATVRAACDWAGIKQEESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGGGYSAGERIVDIIATDIQ | Brc1cc(cc2c1OCO2)c1cc(n(n1)C)N | 170 | 3.769551 | Cn1nc(-c2cc(Br)c3c(c2)OCO3)cc1N | -1.754309 |
GRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPC | OC(=O)C[C@H](c1ccc2c(c1)nnn2C)c1ccc(cc1)Cl | 59 | 4.229148 | Cn1nnc2cc([C@@H](CC(=O)O)c3ccc(Cl)cc3)ccc21 | -1.459671 |
SIRWKLVSEMKAENIKSFLRSFTKLPHLAGTEQNFLLAKKIQTQWKKFGLDSAKLVHYDVLLSYPNETNANYISIVDEHETEIFKTSLEPPPDGYENVTNIVPPYNAFSAQGMPEGDLVYVNYARTEDFFKLEREMGINCTGKIVIARYGKIFRGNKVKNAMLAGAIGIILYSDPADYFAPEVQPYPKGWNLPGTAAQRGNVLNLNGAGDPLTPGYPAKEYTFRLDVEEGVGIPRIPVHPIGYNDAEILLRYLGGIAPPDKSWKGALNVSYSIGPGFTGSSFRKVRMHVYNINKITRIYNVVGTIRGSVEPDRYVILGGHRDSWVFGAIDPTSGVAVLQEIARSFGKLMSKGWRPRRTIIFASWDAEEFGLLGSTEWAEENVKILQERSIAYINSDSSIEGNYTLRVDCTPLLYQLVYKLTKEIPSPDDGFESKSLYESWLEKDPSPENKNLPRINKLGSGSDFEAYFQRLGIASGRARYTKNDKYSSYPVYHTIYETFELVEKFYDPTFKKQLSVAQLRGALVYELVDSKIIPFNIQDYAEALKNYAASIYNLSKKHDQQLTDHGVSFDSLFSAVKNFSEAASDFHKRLIQVDLNNPIAVRMMNDQLMLLERAFIDPLGLPGKLFYRHIIFAPSSHNKYAGESFPGIYDAIFDIENKANSRLAWKEVKKHISIAAFTIQAAAGTLKEV | OC(=O)[C@H](Cn1oc(=O)[nH]c1=O)[NH3+] | 0.23 | 6.638272 | [NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O | 0.084768 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | OCCNc1nc(Nc2ccc(cc2)S(=O)(=O)N)nc(n1)Cl | 0.037 | 7.431798 | NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1 | 0.593481 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCCC[NH2+]CC(=O)Nc1ccc(cc1)S(=O)(=O)N | 0.48 | 6.318759 | CCCC[NH2+]CC(=O)Nc1ccc(S(N)(=O)=O)cc1 | -0.120065 |
SMKIDVVTIFPEYLQPVRQSLPGKAIDAGLVDVAVHDLRRWTHDVHKSVDDSPYGGGPGMVMKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWSTEDHLVIACGRYEGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVIIEAVLRLVPGVLSLLEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQSRQRTIERRPDLL | N#C[C@H]1C(=NN=C1c1ccc2c(c1)n(cc2)Cc1cccnc1)N | 0.18 | 6.744728 | N#C[C@H]1C(N)=NN=C1c1ccc2ccn(Cc3cccnc3)c2c1 | 0.153014 |
APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV | O=C(N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCCC1CCCCC1)C[C@H]1CCCC=C1)CCCNC(=N)N)C/C=C\CNC(=O)Cc1ccc(cc1)c1ccccc1)C[C@H]1CC[C@@H](C=C1)C1CCCCC1 | 0.511 | 6.291579 | N=C(N)NCCC[C@@H](NC(=O)[C@H](C/C=C\CNC(=O)Cc1ccc(-c2ccccc2)cc1)NC(=O)C[C@@H]1C=C[C@@H](C2CCCCC2)CC1)C(=O)N[C@@H](C[C@@H]1C=CCCC1)C(=O)NCCC1CCCCC1 | -0.13749 |
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N | 0.52 | 6.283997 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O | -0.142351 |
MNKDIATPIRTKEILKKYGFSFKKSLGQNFLIDTNILNRIVDHAEVTEKTGVIEIGPGIGALTEQLAKRAKKVVAFEIDQRLLPILKDTLSPYENVTVIHQDVLKADVKSVIEEQFQDCDEIMVVANLPYYVTTPIIMKLLEEHLPLKGIVVMLQKEVAERMAADPSSKEYGSLSIAVQFYTEAKTVMIVPKTVFVPQPNVDSAVIRLILRDGPAVDVENESFFFQLIKASFAQRRKTLLNNLVNNLPEGKAQKSTIEQVLEETNIDGKRRGESLSIEEFAALSNGLYKALF | C[S@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+] | 21 | 4.677781 | C[S@@H](CC[C@H]([NH3+])C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | -1.172062 |
ARTVVLITGCSSGIGLHLAVRLASDPSQSFKVYATLRDLKTQGRLWEAARALACPPGSLETLQLDVRDSKSVAAARERVTEGRVDVLVCNAGLGLLGPLEALGEDAVASVLDVNVVGTVRMLQAFLPDMKRRGSGRVLVTGSVGGLMGLPFNDVYCASKFALEGLCESLAVLLLPFGVHLSLIECGPVHTSPEEVLDRTDIHTFHRFYQYLAHSKQVFREAAQNPEEVAEVFLTALRAPKPTLRYFTTERFLPLLRMRLDDPSGSNYVTAMHREVF | Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C | 1.6 | 5.79588 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O | -0.455272 |
SSRPATARKSSGLSGTVRIPGDKSISHRSFMFGGLASGETRITGLLEGEDVINTGKAMQAMGARIRKEGDTWIIDGVGNGGLLAPEAPLDFGNAATGCRLTMGLVGVYDFDSTFIGDASLTKRPMGRVLNPLREMGVQVKSEDGDRLPVTLRGPKTPTPITYRVPMASAQVKSAVLLAGLNTPGITTVIEPIMTRDHTEKMLQGFGANLTVETDADGVRTIRLEGRGKLTGQVIDVPGDPSSTAFPLVAALLVPGSDVTILNVLMNPTRTGLILTLQEMGADIEVINPRLAGGEDVADLRVRSSTLKGVTVPEDRAPSMIDEYPILAVAAAFAEGATVMNGLEELRVKESDRLSAVANGLKLNGVDCDEGETSLVVRGRPDGKGLGNASGAAVATHLDHRIAMSFLVMGLVSENPVTVDDATMIATSFPEFMDLMAGLGAKIELS | O[C@@H]1[C@@H](C=C(C[C@H]1O[C@](P(=O)(O)O)(C(=O)O)C)C(=O)O)OP(=O)(O)O | 1.8 | 5.744728 | C[C@](O[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O)(C(=O)O)P(=O)(O)O | -0.488065 |
MVKEFNTQTELSVRLEALWAVLSKDFITVVPKVLPHIVKDVQLIEGDGGVGTILIFNFLPEVSPSYQREEITEFDESSHEIGLQVIEGGYLSQGLSYYKTTFKLSEIEEDKTLVNVKISYDHDSDIEEKVTPTKTSQSTLMYLRRLERYLSN | OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H]([C@@]2(C)C(=O)O3)O | 23 | 4.638272 | C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O | -1.19739 |
SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCCYGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNLNTYSKKYMLYPDFLCKGELKC | OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C | 0.0025 | 8.60206 | C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO | 1.343711 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | O=C([C@@H]1CCCN1C(=O)CCC1CCCC1)NCc1ccc(cc1)C(=N)N | 0.562 | 6.250264 | N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC2CCCC2)cc1 | -0.163976 |
ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | C/N=C/1\CC(=O)NC(=O)N1 | 0.81 | 6.091515 | C/N=C1\CC(=O)NC(=O)N1 | -0.265747 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(c1ccc(c(c1)S(=O)(=O)N)Cl)CSC1=NC2=c3ccccc3=NCC2=N1 | 0.03 | 7.522879 | NS(=O)(=O)c1cc(C(=O)CSC2=NC3=c4ccccc4=NCC3=N2)ccc1Cl | 0.65187 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | 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 | 0.000006 | 11.236572 | 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 | 3.032641 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COc1cccc(c1)N1CCc2c(S1(=O)=O)sc(c2)S(=O)(=O)N | 0.0001 | 10 | COc1cccc(N2CCc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1 | 2.239901 |
RFDPGTSNRNFRIAASDFGQALMLPRLYATLEETAPQVRVTGVNLRHGPLVEELESGSIDIAFGGFPTLSAGIKTQTLFREEYVCVMRQSHPALTHGLDLEAFRQCRHIIVTAHEFNHVHEQVEARLLELLPPESIRFTTENFLVSAVIAEETDVILTIPSRLARWFANRGGLTIFPVPIELPSIEVKQYWHERYDKDPGNIWLRRVIAKIGFQNPPAE | Clc1cc(Cl)c(c(c1)Cl)O | 0.0228 | 7.642065 | Oc1c(Cl)cc(Cl)cc1Cl | 0.728278 |
SELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFF | CCCCC#Cc1ccc(o1)C(=O)NNC(=S)NC | 80 | 4.09691 | CCCCC#Cc1ccc(C(=O)NNC(=S)NC)o1 | -1.544446 |
TQSKPTPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLINPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | COc1ccc(cc1S(=O)(=O)Nc1cc(Cl)cc(c1O)C(=O)O)Br | 0.431 | 6.365523 | COc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)cc(C(=O)O)c1O | -0.090086 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1ccc(cc1)n1nnc(c1)COc1ccccc1 | 0.001 | 9 | NS(=O)(=O)c1ccc(-n2cc(COc3ccccc3)nn2)cc1 | 1.598822 |
QDALVLGFDWGKFLKDHSYKAAPVSCFKHVPLYDQWEDVMKGMKVEVLNSDAVLRVYWIASVIQTAGYRVLLRYEGFENDASHDFWCNLGTVDVHPIGWCAINSKILVPPRTIHAKFTDWKGYLMKRLVGSRTLPVDFHIKMVESMKYPFRQGMRLEVVDKSQVSRTRMAVVDTVIGGRLRLLYEDDDFWCHMWSPLIHPVGWSRRVGHRAVYTEGGWFEEGMKLEAIDPLNLGNICVATVCKVLLDGYLMICVDDWFCYHASSHAIFPATFCQKNDIELTPPKGYEAQTFNWENYLEKTKSKAAPSRLFNMDCPNHGFKVGMKLEAVDLMEPRLICVATVKRVVHRLLSIHFDGWDSEYDQWVDCESPDIYPVGWCELTGYQLQPPVAAEP | C[NH2+]CCCC[C@@H](C(=O)O)[NH3+] | 14 | 4.853872 | C[NH2+]CCCC[C@H]([NH3+])C(=O)O | -1.059173 |
GGHDVPLTNYLNAQYYTDITLGTPPQNFKVILDTGSSNLWVPSNECGSLACFLHSKYDHEASSSYKANGTEFAIQYGTGSLEGYISQDTLSIGDLTIPKQDFAEATSEPGLTFAFGKFDGILGLGYDTISVDKVVPPFYNAIQQDLLDEKRFAFYLGDTSKDTENGGEATFGGIDESKFKGDITWLPVRRKAYWEVKFEGIGLGDEYAELESHGAAIDTGTSLITLPSGLAEMINAEIGAKKGWTGQYTLDCNTRDNLPDLIFNFNGYNFTIGPYDYTLEVSGSCISAITPMDFPEPVGPLAIVGDAFLRKYYSIYDIGNNAVGLAKAI | 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 | 0.09 | 7.045757 | 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 | 0.345998 |
ADCGLRPLFEKKSLEDKTERELLESYID | CCNC(=O)C[NH2+][C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N)C1CCCCC1 | 0.00098 | 9.008774 | CCNC(=O)C[NH2+][C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C1CCCCC1 | 1.604446 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COc1cc(OC)ccc1C[C@H]1SC(=O)NC1=O | 26.200001 | 4.581699 | COc1ccc(C[C@H]2SC(=O)NC2=O)c(OC)c1 | -1.233658 |
DISAKDLRNIMYDHLPGFGTAFHQLVQVICKLGKDSNSLDIIHAEFQASLAEGDSPQCALIQITKRVPIFQDAAPPVIHIRSRGDIPRACQKSLRPVPPSPKIDRGWVCVFQLQDGKTLGLKI | Brc1csc(c1)[C@@H]1N(c2ccc(c(c2)C(=O)O)C)C(=O)C(=C1C(=O)c1ccccc1)O | 214.600006 | 3.66837 | Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cc(Br)cs2)cc1C(=O)O | -1.819174 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF | 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 | 0.0189 | 7.723538 | 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 | 0.780509 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT | NC(=N)NC(=O)c1nc(c2oc3c(c2)c(F)ccc3)c(nc1N)N1CCCCCC1 | 0.088 | 7.055517 | N=C(N)NC(=O)c1nc(-c2cc3c(F)cccc3o2)c(N2CCCCCC2)nc1N | 0.352255 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCCN(S(=O)(=O)c1ccc2c(c1)scn2)C[C@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)C)Cc1ccccc1)O | 0.000014 | 10.853872 | CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)S(=O)(=O)c1ccc2ncsc2c1 | 2.7873 |
VQIQFGLINCGNKYLTAEAFGFKVNASASSLKKKQIWTLEQPPDEAGSAAVCLRSHLGRYLAADKDGNVTCEREVPGPDCRFLIVAHDDGRWSLQSEAHRRYFGGTEDRLSCFAQTVSPAEKWSVHIAMHPQVNIYSVTRKRYAHLSARPADEIAVDRDVPWGVDSLITLAFQDQRYSVQTADHRFLRHDGRLVARPEPATGYTLEFRSGKVAFRDCEGRYLAPSGPSGTLKAGKATKVGKDELFALEQSCAQVVLQAANERNVSTRQGMDLSANQDEETDQETFQLEIDRDTKKCAFRTHTGKYWTLTATGGVQSTASSKNASCYFDIEWRDRRITLRASNGKFVTSKKNGQLAASVETAGDSELFLMKLINRPIIVFRGEHGFIGCRKVTGTLDANRSSYDVFQLEFNDGAYNIKDSTGKYWTVGSDSAVTSSGDTPVDFFFEFCDYNKVAIKVGGRYLKGDHAGVLKASAETVDPASLWEY | Cn1ncc(c1)NC(=O)c1cn(Cc2ccccc2)c(=O)c2c1cccc2 | 29.299999 | 4.533133 | Cn1cc(NC(=O)c2cn(Cc3ccccc3)c(=O)c3ccccc23)cn1 | -1.264793 |
SPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKSYCNDQSTGDIKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA | O[C@H]1[C@@H]([NH2+][C@@H]([C@H]1O)COP(=O)(O)O)C1=CN=C2[C@H]1N=C(N)NC2=O | 0.0046 | 8.337242 | NC1=N[C@H]2C([C@@H]3[NH2+][C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)=CN=C2C(=O)N1 | 1.173942 |
VVGGEDAKPGQFPWQVVLNGKVDAFCGGSIVNEKWIVTAAHCVETGVKITVVAGEHNIEETEHTEQKRNVIRIIPHHNYNAAINKYNHDIALLELDEPLVLNSYVTPICIADKEYTNIFLKFGSGYVSGWGRVFHKGASALVLQYLRVPLVDRATCLRSTKFTIYNNMFCAGFHEGGRDSCQGDSGGPHVTEVEGTSFLTGIISWGEECAMKGKYGIYTKVSRYVNWIKEKTKLT | Cc1ccc2c(c1)c(c1[nH]nnn1)c1n2C[C@@](CC1)(NC(=O)c1ccc(cc1Cl)n1cnnc1)c1ccccc1 | 0.0024 | 8.619789 | Cc1ccc2c(c1)c(-c1nnn[nH]1)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1 | 1.355076 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | CCN(S(=O)(=O)c1cc(NC(=O)[C@H]2N=C(C(=C2CC)C(=O)C)C)c(cc1C)O)CC | 0.88 | 6.055517 | CCC1=C(C(C)=O)C(C)=N[C@@H]1C(=O)Nc1cc(S(=O)(=O)N(CC)CC)c(C)cc1O | -0.288824 |
VKFQVGDLVWSKVGTYPWWPCMVSSDPQLEVHTKINTRGAREYHVQFFSNQPERAWVHEKRVREYKGHKQYEELLAEAQKIRKPRPQRERAQWDIGIAHAEKALKMTREERIEQYTFIYID | Cc1onc(c1C1=NN=C[C@H]1c1ccncc1)C | 300 | 3.522879 | Cc1noc(C)c1C1=NN=C[C@H]1c1ccncc1 | -1.912445 |
HIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFI | Nc1ncc(cc1O[C@@H](c1c(Cl)ccc(c1Cl)F)C)c1cnn(c1)C1CC[NH2+]CC1 | 0.002 | 8.69897 | C[C@@H](Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl | 1.405838 |
NSRQEILEGARRCFAEHGYEGATVRRLEEATGKSRGAIFHHFGDKENLFLALAREDAARMAEVVSENGLVEVMRGMLEDPERYDWMSVRLEISKQLRTDPVFRAKWIDHQSVLDEAVRVRLSRNVDKGQMRTDVPIEVLHTFLETVLDGFISRLATGASTEGLSEVLDLVEGTVRK | OC(=O)C(CC(=O)O)(CC(=O)O)O | 6,000 | 2.221849 | O=C(O)CC(O)(CC(=O)O)C(=O)O | -2.746508 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CCC(=O)N)[NH2+]C[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](OC)C)NC(=O)C)CCCC | 2.17 | 5.66354 | CCCC[C@@H](C[NH2+][C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)OC)[C@@H](C)CC | -0.540112 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(c1ccc(cc1)S(=O)(=O)N)NCc1cccc(c1F)F | 0.0016 | 8.79588 | NS(=O)(=O)c1ccc(C(=O)NCc2cccc(F)c2F)cc1 | 1.467965 |
NQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMP | O=C(N[C@@H]1N=C(c2ccccc2)c2c(-n3c1nnc3C)cccc2)OCc1ccccc1 | 0.046 | 7.337242 | Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2NC(=O)OCc1ccccc1 | 0.532863 |
AFYKREMFDPAEKYKMDHRRRGIALIFNHERFFWHLTLPERRGTCADRDNLTRRFSDLGFEVKCFNDLKAEELLLKIHEVSTVSHADADCFVCVFLSHGEGNHIYAYDAKIEIQTLTGLFKGDKCHSLVGKPKIFIIQAARGNQHDVPVIPDTNITEVDAASVYTLPAGADFLMCYSVAEGYYSHRETVNGSWYIQDLCEMLGKYGSSLEFTELLTLVNRKVSQRRVDFCKDPSAIGKKQVPCFASMLTKKLHFFPKS | Fc1ccc(c(c1)O)CNc1ncccc1c1ncccn1 | 0.47 | 6.327902 | Oc1cc(F)ccc1CNc1ncccc1-c1ncccn1 | -0.114204 |
HPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQRDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW | N#C[C@@H](c1nnn[nH]1)CNc1ccc(cc1)Nc1ccccc1 | 490 | 3.309804 | N#C[C@H](CNc1ccc(Nc2ccccc2)cc1)c1nnn[nH]1 | -2.049043 |
HMFANDATFEIKKCDLHRLEEGPPVTTVLTREDGLKYYRMMQTVRRMELKADQLYKQKIIRGFCHLCDGQEACCVGLEAGINPTDHLITAYRAHGFTFTRGLSVREILAELTGRKGGCAKGKGGSMHMYAKNFYGGNGIVGAQVPLGAGIALACKYNGKDEVCLTLYGDGAANQGQIFEAYNMAALWKLPCIFICENNRYGMGTSVERAAASTDYYKRGDFIPGLRVDGMDILCVREATRFAAAYCRSGKGPILMELQTYRYHGHSMSDPGVSYRTREEIQEVRSKSDPIMLLKDRMVNSNLASVEELKEIDVEVRKEIEDAAQFATADPEPPLEELGYHIYSSDPPFEVRGANQWIKFKSVS | Cc1ncc(c(n1)N)CN1CSC(=C1C)CCO[P@](=O)(OP(=O)(O)O)O | 0.11 | 6.958607 | CC1=C(CCO[P@@](=O)(O)OP(=O)(O)O)SCN1Cc1cnc(C)nc1N | 0.290128 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMK | Clc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@H]1CCN(C1=O)c1ccc(cc1F)[C@@H]1[NH2+]CCC1 | 0.002 | 8.69897 | O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc([C@H]2CCC[NH2+]2)cc1F | 1.405838 |
IIGGTECKPHSRPYMAYLEIVTSNGPSKFCGGFLIRRNFVLTAAHCAGRSITVTLGAHNITEEEDTWQKLEVIKQFRHPKYNTSTLHHDIMLLKLKEKASLTLAVGTLPFPSFVPPGRMCRVAGWGRTGVLKPGSDTLQEVKLRLMDPQACSHFRDFDHNLQLCVGNPRKTKSAFKGDSGGPLLCAGAAQGIVSYGRSDAKPPAVFTRISHYQPWINQILQAN | O=C([C@@H]([P@@](=O)(O)C)c1csc2c1cc(Cl)cc2)N/C=C/c1ccc(c(c1)F)F | 0.072 | 7.142667 | C[P@](=O)(O)[C@H](C(=O)N/C=C/c1ccc(F)c(F)c1)c1csc2ccc(Cl)cc12 | 0.408125 |
PQITLWQRPLVTIKIGGQLKEALLDTGADNTVLEEMSLPGAWKPKMIGGIGGFIKVRQYDQILIEICGHKVIGTVLVGPTPVNIIGRNLLTQIGCTLNF | 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 | 0.027 | 7.568636 | 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 | 0.681205 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | CC(CN(S(=O)(=O)c1ccc2c(c1)OCO2)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C | 0.00027 | 9.568636 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)OCO2 | 1.963362 |
EPRPNEECLQILGNAEKGAKFLSDAEIIQLVNAKHIPAYKLETLIETHERGVSIRRQLLSKKLSEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEGCLVASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLETSEGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMISKGTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAVIPAKVVREVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAGHL | O[C@@H](C[C@H](CC(=O)O)O)CCc1c(c2ccc(cc2)F)c(c(n1C(C)C)C(=O)Nc1ccc(cc1)S(=O)(=O)N)c1ccccc1 | 0.0263 | 7.580044 | CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccc(S(N)(=O)=O)cc1 | 0.688518 |
MSVPTDGAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN | CC[C@H](N1C(=O)[C@@H](CC(=O)O)C[C@@H]([C@H]1c1ccc(cc1)Cl)c1cccc(c1)Cl)CO | 0.012 | 7.920819 | CC[C@@H](CO)N1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | 0.906981 |
RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL | [NH3+]C[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O | 400 | 3.39794 | CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)C[NH3+] | -1.992541 |
WDETELGLYKVNEYVDARDTNMGAWFEAQVVRVTRKEDVIYHVKYDDYPENGVVQMNSRDVRARARTIIKWQDLEVGQVVMLNYNPDNPKERGFWYDAEISRKRETRTARELYANVVLGDDSLNDCRIIFVDEVFKIERP | CC[NH+](CCCNC(=O)Cn1nc(C)n2c(c1=O)cc1c2ccs1)CC | 5.2 | 5.283997 | CC[NH+](CC)CCCNC(=O)Cn1nc(C)n2c(cc3sccc32)c1=O | -0.78343 |
CGIVGIAGVMPVNQSIYDALTVLQHRGQDAAGIITIDANNCFRLRKANGLVSDVFEARHMQRLQGNMGIGHVRYPTAGSSSASEAQPFYVNSPYGITLAHNGNLTNAHELRKKLFEEKRRHINTTSDSEILLNIFASELDNFRHYPLEADNIFAAIAATNRLIRGAYACVAMIIGHGMVAFRDPNGIRPLVLGKRDIDENRTEYMVASESVALDTLGFDFLRDVAPGEAIYITEEGQLFTRQCADNPVSNPCLFEYVYFARPDSFIDKISVYSARVNMGTKLGEKIAREWEDLDIDVVIPIPETSCDIALEIARILGKPYRQGFVKNRYVGRTFIMPGQQLRRKSVRRKLNANRAEFRDKNVLLVDDSIVRGTTSEQIIEMAREAGAKKVYLASAAPEIRFPNVYGIDMPSATELIAHGREVDEIRQIIGADGLIFQDLNDLIDAVRAENPDIQQFECSVFNGVYVTKDVDQGYLDFLDTLRNDDAKAVQRQNEVENL | O[C@@H]1[C@H](O[P@](=O)(OP(=O)(O)O)O)[C@H](O[C@H]1n1cnc2c1[nH]c(=N)[nH]c2=O)CO[P@](=O)(OP(=O)(O)O)O | 1.6 | 5.79588 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O[P@@](=O)(O)OP(=O)(O)O)[C@H]3O)c2[nH]1 | -0.455272 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | CSc1nc2-c(c([nH]1)c1ccc(cc1C)C)c(cn2)C#N | 0.101 | 6.995678 | CSc1nc2ncc(C#N)c-2c(-c2ccc(C)cc2C)[nH]1 | 0.313894 |
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | OC[C@H]1O[C@@H](SC[C@@H](Cn2nnc(c2)c2cccc(c2)F)O)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1cccc(c1)F)O | 1 | 6 | OC[C@H]1O[C@@H](SC[C@H](O)Cn2cc(-c3cccc(F)c3)nn2)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O | -0.324415 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTR | CCOC(=O)CO/N=C(\C1(CC1)c1ccc2c(c1)nc(n2C)CNc1ccc(cc1)C(=N)N)/c1ccccn1 | 0.057 | 7.244125 | CCOC(=O)CO/N=C(/c1ccccn1)C1(c2ccc3c(c2)nc(CNc2ccc(C(=N)N)cc2)n3C)CC1 | 0.473167 |
RTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWW | OC(=O)C[C@H]1[C@H](C[NH2+][C@@H]1C(=O)O)/C(=C\C=C\[C@H](C(=O)O)C)/C | 0.00556 | 8.254925 | C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O | 1.12117 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWEPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | CCCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)[NH3+])CC(C)C)Cc1ccccc1)CCC(=O)O)C | 0.014 | 7.853872 | CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(C)C)C(N)=O | 0.864063 |
MPFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHNKIWVIPERDTFTNPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESLEVDTNPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFKVNTNAYYEMSGLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLKNFTGLF | CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CCCNC(=N)N)C | 0.786 | 6.104578 | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)O | -0.257373 |
KWVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIREGAMSEEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMTRFVLDDQYTSSTGTKFPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWRERPEDRPAFSRLLRQLAEIAES | CCOc1ccc2c(c1)c(ccc2)n1cc(c(n1)C(=O)N)NC(=O)N | 0.9 | 6.045757 | CCOc1ccc2cccc(-n3cc(NC(N)=O)c(C(N)=O)n3)c2c1 | -0.295081 |
MLTGLNHLTLAVADLPASIAFYRDLLGFRLEARWDQGAYLELGSLWLCLSREPQYGGPAADYTHYAFGIAAADFARFAAQLRAHGVREWKQNRSEGDSFYFLDPDGHRLEAHVGDLRSRLAACRQAPYAGMRFA | OC(=O)P(=O)(O)O | 0.2 | 6.69897 | O=C(O)P(=O)(O)O | 0.12368 |
GSHMLSYRHSFHAGNHADVLKHTVQSLIIESLKEKDKPFLYLDTHAGAGRYQLGRTGKYLEGIARIWQQDDLPAELEAYINVVKHFNRSGQLRYYPGSPLIARQLLREQDSLQLTELHPSDYPLLRSEFQKDSRARVEKADGFQQLKAKLPPVSRRGLILIDPPYEMKTDYQAVVSGIAEGYKRFATGTYALWYPVVLRQQIKRMIHDLEATGIRKILQIELAVLPDSDRRGMTASGMIVINPPWKLEQQMNNVLPWLHSKLVPAGTGHATVSWIVPE | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCC[N@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+] | 25 | 4.60206 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@@H+](CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O | -1.220605 |
Subsets and Splits
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Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.