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 |
|---|---|---|---|---|---|
VSLMEKLKWKIKCIENKFLNYRLTTNETVVAETEYGKVKGVKRLTVYDDSYYSFEGIPYAQPPVGELRFKAPQRPTPWAGVRDCCNHKDKSVQVDFITGKVCGSEDCLYLSVYTNNLNPETKRPVLVYIHGGGFIIGENHRDMYGPDYFIKKDVVLINIQYRLGALGFLSLNSEDLNVPGNAGLKDQVMALRWIKNNCANFGGNPDNITVFGESAGAASTHYMMLTEQTRGLFHRGILMSGNAICPWANTQCQHRAFTLAKLAGYKGEDNDKDVLEFLMKAKPQDLIKLEEKVLTLEERTNKVMFPFGPTVEPYQTADCVLPKHPREMVKTAWGNSIPTMMGNTSYEGLFFTSILKQMPLLVKELETCVNFVPSELADAERTAPETLEMGAKIKKAHVTGETPTADNFMDLCSHFYFWFPMHRLLQLRFNHTSGTPVYLYRFDFDSEDLINPYRIMRSGRGVKGVSHTDELTYFFWNQLAKRMPKESREYKTIERMTGIWTQFATTGNPYSNEIEGMENVSWDPIEKSDEVYKCLNISDELKMIDVPEMGKIKQWESMFEKHRDLF | OB(c1ccc2c(c1)cccc2)O | 0.015 | 7.823909 | OB(O)c1ccc2ccccc2c1 | 0.844854 |
TIAVTGSIATDHLMRFPGRFVSLSFLVDDLVMHRGGVAGNMAFAIGVLGGEVALVGAAGADFADYRDWLKARGVNCDHVLISETAHTARFTCTTDVDMAQIASFYPGAMSEARNIKLADVVSAIGKPELVIIGANDPEAMFLHTEECRKLGLAFAADPSQQLARLSGEEIRRLVNGAAYLFTNDYEWDLLLSKTGWSEADVMAQIDLRVTTLGPKGVDLVEPDGTTIHVGVVPETSQTDPTGVGDAFRAGFLTGRSAGLGLERSAQLGSLVAVLVLESTGTQEWQWDYEAAASRLAGAYGEHAAAEIVAVL | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)C(=O)N | 16.5 | 4.782516 | NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 | -1.104918 |
GTVNWSVDDIVKGINSSNVENQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGRTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSVFRDLVIKYGAVDPLLALLAVPDMSSLACGYLRNLTWTLSNLCRNKNPAPPIDAVEQILPTLVRLLHHDDPEVLADTCWAISYLTDGPNERIGMVVKTGVVPQLVKLLGASELPIVTPALRAIGNIVTGTDEQTQVVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVSVLSKADFKTQKEAVWAVTNYTSGGTVEQIVYLVHCGIIEPLMNLLTAKDTKIILVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQNHENESVYKASLSLIEKYFS | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCC[NH2+]1)CCCC[NH3+])CCCC[NH3+])CCCC[NH3+])C | 10.4 | 4.982966 | CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O | -0.976414 |
KLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMPLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMSWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGNE | C=C1[C@H](O)C/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3C#CC#C[C@H]([C@]23C[C@H]4C[C@@H](C3)C[C@@H](C2)C4)O)C)/C[C@H]1O | 0.005 | 8.30103 | C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H](C#CC#C[C@@H](O)[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)CC[C@@H]23)C[C@H]1O | 1.150727 |
MAMLTKFESRSSRAKGVAFHPTQPWILTSLHNGRIQLWDYRMGTLLDRFDGHDGPVRGIAFHPTQPIFVSGGDDYKVNVWNYKSRKLLFSLCGHMDYVRVCTFHHEYPWILSCSDDQTIRIWNWQSRNCIAILTGHSHYVMCAAFHPSEDLIVSASLDQTVRVWDISGLRADAIVKFVLEGHDRGVNWCAFHPTLPLILSAGDDRLVKLWRMTASKAWEVDTCRGHFNNVSCCLFHPHQELILSASEDKTIRVWDLNRRTAVQTFRRANDRFWFITVHPKLNLFAAAHDSGVMVFKLE | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH3+])CCCC[NH3+] | 16.1 | 4.793174 | CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O | -1.098086 |
QLHRNSIQFTDGYEVKEDIGVGSYSVCKRCIHKATNMEFAVKIIDKSKRDPTEEIEILLRYGQHPNIITLKDVYDDGKYVYVVMELMKGGELLDKILRQKFFSEREASAVLFTITKTVEYLHAQGVVHRDLKPSNILYVDESGNPESIRICDFGFAKQLRAENGLLMTPCYTANFVAPEVLERQGYDAACDIWSLGVLLYTMLTGYTPFANGPDDTPEEILARIGSGKFSLSGGYWNSVSDTAKDLVSKMLHVDPHQRLTAALVLRHPWIVHWDQLPQYQLNRQDAPHLVKGAMAATYSALNR | N#C[C@@H](C(=O)N)Cc1cccc(c1)C1=CN=NC1 | 0.37 | 6.431798 | N#C[C@H](Cc1cccc(C2=CN=NC2)c1)C(N)=O | -0.047598 |
VYAQEKQDFVQHFSQIVRVLTEHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYK | Fc1cccc(c1)C[C@@H](P(=O)(O)O)Nc1ncnc2c1cc(s2)c1ccc(c(c1)Cl)C | 0.86 | 6.065502 | Cc1ccc(-c2cc3c(N[C@@H](Cc4cccc(F)c4)P(=O)(O)O)ncnc3s2)cc1Cl | -0.282423 |
DCGLRPLFEKKSLEDKTERELLESYIIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | CCCCNc1cc(C)nc2n1nc(n2)Nc1cc(Cl)ccc1C | 1 | 6 | CCCCNc1cc(C)nc2nc(Nc3cc(Cl)ccc3C)nn12 | -0.324415 |
HHHMVDEILKLKKEKGYIILAHNFQIPELQDIADFVGDSLQLARKAMELSEKKILFLGVDFMAELVKILNPDKKVIVPDRSATCPMANRLTPEIIREYREKFPDAPVVLYVNSTSECKTLADVICTSANAVEVVKKLDSSVVIFGPDRNLGEYVAEKTGKKVITIPENGHCPVHQFNAESIDAVRKKYPDAKVIVHPECPKPVRDKADYVGSTGQMEKIPERDPSRIFVIGTEIGMIHKLKKKFPDREFVPLEMAVCVNMKKNTLENTLHALQTESFEVILPKEVIEKAKKPILRMFELMG | OC(=O)C1=NC(=S)C=C[C@H]1C(=O)O | 40 | 4.39794 | O=C(O)C1=NC(=S)C=C[C@H]1C(=O)O | -1.351462 |
GSHSMRYFYTAMSRPGRGEPRFIAVGYVDDTQFVRFDSDAASPRTEPRAPWIEQEGPEYWDRNTQIFKTNTQTYRESLRNLRGYYNQSEAGSHIIQRMYGCDLGPDGRLLRGHDQSAYDGKDYIALNEDLSSWTAADTAAQITQRKWEAARVAEQLRAYLEGLCVEWLRRYLENGKETLQRADPPKTHVTHHPVSDHEATLRCWALGFYPAEITLTWQRDGEDQTQDTELVETRPAGDRTFQKWAAVVVPSGEEQRYTCHVQHEGLPKPLTLRWEP | OC[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCC(=O)O)CCC(=O)N)CCC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)[NH3+])C)CC(C)C | 3.1 | 5.508638 | CC(C)C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C)C(C)C | -0.639417 |
GLVPRGSMGFKVKLEKRRNAINTCLCIGLDPDEKDIENFMKNEKENNYNNIKKNLKEKYINNVSIKKDILLKAPDNIIREEKSEEFFYFFNHFCFYIINETNKYALTFKMNFAFYIPYGSVGIDVLKNVFDYLYELNIPTILDMKINDIGNTVKNYRKFIFEYLKSDSCTVNIYMGTNMLKDICYDEEKNKYYSAFVLVKTTNPDSAIFQKNLSLDNKQAYVIMAQEALNMSSYLNLEQNNEFIGFVVGANSYDEMNYIRTYFPNCYILSPGIGAQNGDLHKTLTNGYHKSYEKILINIGRAITKNPYPQKAAQMYYDQINAILKQNME | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O | 4.4 | 5.356547 | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.736919 |
YKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTTVWTDGLTSLDRYKGRCYHIEPVVGEDNQYIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPTYSKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRACYECLRGGLDFTKDDENVNSQPFMRWRDRFVFCAEAIYKSQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHAGTVVEREMTLGFVDLLRDDFIEKDRARGIFFTQDWVSMPGVIPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAAANRVALEACVQARNEGRDLAREGNEIIRSACKWSPELAAACEIW | O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CCC(=C1)C(=O)N)CO[P@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O | 70 | 4.154902 | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | -1.507268 |
QINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTLAT | COc1ccc(c(c1)OC(C)C)C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)c1ccc(cc1)Cl)c1cccc(c1)OC | 12 | 4.920819 | COc1cccc([C@@H]2N=C(c3ccc(OC)cc3OC(C)C)N(C(=O)N3CCNC(=O)C3)[C@@H]2c2ccc(Cl)cc2)c1 | -1.016255 |
PPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSLRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCKALQFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHRVPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDAKMDWIFHTI | COC(=O)Nc1ccc2-c3sc(cc3CCOc2c1)c1nncn1c1ccccc1Cl | 0.001 | 9 | COC(=O)Nc1ccc2c(c1)OCCc1cc(-c3nncn3-c3ccccc3Cl)sc1-2 | 1.598822 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C1CCCN1c1ccc(cc1N(=O)=O)S(=O)(=O)N | 0.00062 | 9.207608 | NS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1 | 1.731915 |
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH | O=C(C[C@H]1CNC(=O)c2n1cc(c2)c1cscc1)NCC(C)(C)C | 1.441 | 5.841336 | CC(C)(C)CNC(=O)C[C@H]1CNC(=O)c2cc(-c3ccsc3)cn21 | -0.426131 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | OC[C@@H](NC(=O)CN1CCC[C@@H](C1=O)N[S@](=O)O)C[C@@H]1CCCN(C1)C(=N)N | 8.1 | 5.091515 | N=C(N)N1CCC[C@@H](C[C@@H](CO)NC(=O)CN2CCC[C@H](N[S@](=O)O)C2=O)C1 | -0.906826 |
PFTLPILTLGELTNSRFPLPIDVLYTNPNESAIVQCQNGRCTLDGELQGTTQLLPTGICAFRGKVTQQVQDEHRGTHWNMTVTNLNGTPFDPTEDVPAPLGTPDFSGQIYGVISQRNTNTGNLPANRAHEAVIATYSPKFTPKLGNIQFSTWETQDVSSGQPTKFTPVGLASVDANSHFDQWTLPSYSGALTLNMNLAPSVAPVFPGECLLFFRSFIPLKGGYGNPAIDCLMPQEWVQHLYQESAPSLSDVALVRYVNPETGRTLFEAKLHRNGFLTVARNSAGPVVAPTNGYFRFDSWVNQFYTLAPM | O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N)C)C)O)C | 7.2 | 5.142667 | C[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | -0.874033 |
IDYKFWYTQPVPKINDEFNESVNEPFISDNKVEDVRKDEYKLPPGYSWYVCDVKDEKDRSEIYTLLTDNYVEDDDNIFRFNYSAEFLLWALTSPNYLKTWHIGVKYDASNKLIGFISAIPTDICIHKRTIKMAEVNFLCVHKTLRSKRLAPVLIKEITRRINLENIWQAIYTAGVYLPKPVSDARYYHRSINVKKLIEIGFSSLNSRLTMSRAIKLYRVEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQFNLYAVFTKEEIAHWFLPIENVIYTYVNEENGKIKDMISFYSLPSQILGNDKYSTLNAAYSFYNVTTTATFKQLMQDAILLAKRNNFDVFNALEVMQNKSVFEDLKFGEGDGSLKYYLYNWKCASFAPAHVGIVLL | Fc1ccc(c(c1)C)C1=C[C@@H]2C(=NN=C2C[NH+](C)C)C=C1 | 20 | 4.69897 | Cc1cc(F)ccc1C1=C[C@@H]2C(=NN=C2C[NH+](C)C)C=C1 | -1.158478 |
KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSGNGMNAWVAWRNRCKGTDVQAWIRGCRL | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C | 85 | 4.070581 | CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | -1.561325 |
GSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIKVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRAKSINNSKYDPKTIIAALTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDIHLLVDRRWHVARKPLDFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPPFENIELYNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPDEVSRPNYPGIMYLQSEFDLGCTCDGSTKERHLLYGRPAVLYRTSYDILYHTDFESGYSEIFLMPLWTSYTISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWAYFQRVLVKKYASERNGVNVISGPIFDYNYDGLRDTEDEIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNDESCASSEDESKWVEELMKMHTARVRDIEHLTGLDFYRKTSRSYSEILTLKTYLHTYE | O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC[NH+]1CCN(CC1)C(=O)OCc1cc(Cl)cc(c1)Cl)C)C)O)C | 0.814 | 6.089375 | C[C@H](CCC[NH+]1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | -0.267118 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | COc1cc[nH]c1/C=C/1\C(=O)Nc2c1c(C#C[C@H]([C@H]([C@H](O)C)[NH3+])O)c(cc2)F | 0.003 | 8.522879 | COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@@H](O)[C@@H]([NH3+])[C@@H](C)O)c21 | 1.292949 |
NNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLASFMMTPYVVTRYYRAPEVILGMGYKENVDLWSVGCIMGEMVCHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRISVDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKEVMDLE | CC(C1=C[C@H]2C(=N1)N=CC=C2c1ccc(cc1)S(=O)(=O)NC1CCS(=O)(=O)CC1)C | 1 | 6 | CC(C)C1=C[C@@H]2C(c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)=CC=NC2=N1 | -0.324415 |
PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ | N#Cc1ccc(c(c1Cl)C)N1CC[C@@H]([C@@H]1C)O | 0.00072 | 9.142668 | Cc1c(N2CC[C@H](O)[C@@H]2C)ccc(C#N)c1Cl | 1.690283 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | CCOC[C@H](C(F)(F)F)Oc1cc(C[C@@H]2CS(=O)(=O)C[C@@H]([C@H]2O)[NH2+]Cc2cccc(c2)C(C)(C)C)cc(c1N)F | 0.002 | 8.69897 | CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | 1.405838 |
LPPRPWITLKERDSASFTVMCYNVLCDKYATRQLYGYCPSWALNWEYRKKGIMEEIVNCDADIISLQEVETEQYFTLFLPALKERGYDGFFSPKSRAKIMSEQERKHVDGCAIFFKTEKFTLVQKHTVEFNQVAMANSDGSEAMLNRVMTKDNIGVAVVLEVHKELFKQLLIVANAHMHWDPEYSDVKLIQTMMFVSEVKNILEKASIPLVLCADLNSLPDSGVVEYLSNGGVADNHKDFKELRYNECLMNFSRITHGFQLKSAYENNLMPYTNYTFDFKGVIDYIFYSKTHMNVLGVLGPLDPQWLVENNITGCPHPHIPSDHFSLLTQLELHP | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=N)[nH]c1=O)COP(=O)(O)O | 1,250 | 2.90309 | N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -2.309779 |
TPSHLSDRYELGEILGFGGMSEVHLARDLRLHRDVAVKVLRADLARDPSFYLRFRREAQNAAALNHPAIVAVYDTGEAETPAGPLPYIVMEYVDGVTLRDIVHTEGPMTPKRAIEVIADACQALNFSHQNGIIHRDVKPANIMISATNAVKVMDFGIARAIIGTAQYLSPEQARGDSVDARSDVYSLGCVLYEVLTGEPPFTGDSPVSVAYQHVREDPIPPSARHEGLSADLDAVVLKALAKNPENRYQTAAEMRADLVRVHN | CCn1c(nc2c1c(OC[C@H]1CCC[NH2+]C1)cnc2C#CC(O)(C)C)c1nonc1N | 0.064 | 7.19382 | CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCC[NH2+]C3)c21 | 0.440918 |
FHISSQQHEKAIKSYFDEAQTQGVIIIKEGKNLSTYGNALARANKEYVPASTFKMLNALIGLENHKATTNEIFKWDGKKRTYPMWEKDMTLGEAMALSAVPVYQELARRTGLELMQKEVKRVNFGNTNIGTQVDNFWLVGPLKITPVQEVNFADDLAHNRLPFKLETQEEVKKMLLIKEVNGSKIYAKSGWGMGPQVGWLTGWVEQANGKKIPFSLNLEMKEGMSGSIRNEITYKSLENLGII | O=CN1C[C@@H](CC[C@H]1C(=O)N)[NH2+]OS(=O)(=O)O | 0.12 | 6.920819 | NC(=O)[C@@H]1CC[C@@H]([NH2+]OS(=O)(=O)O)CN1C=O | 0.265902 |
DKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKNVVGARRSSWRVVSSIEQKTEAEKKQQMAREYREKIETELRDICNDVLSLLEKFLIPNASQAESKVFYLKMKGDYYRYLAEVAAGDDKKGIVDQSQQAYQEAFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAELDTLSEESYKDSTLIMQLLRDNLTLWTS | CCCCCC[C@@](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C(=O)O)C(=O)O)C)CC(C)C)CC(=O)O)CC(C)C)(NC(=O)[C@@H](NC(=O)[C@H]([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NC(=O)[C@@](NC(=O)CNC(=O)[C@H](CCC(=O)N)[NH3+])(CCCCCC)C)CC(=O)O)C | 0.038 | 7.420217 | CCCCCC[C@](C)(NC(=O)CNC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@](C)(CCCCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(N)=O)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2 | 0.586056 |
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRD | COCCCc1ccc(c(c1)CN(C(=O)[C@H]1C[NH2+]CC[C@@H]1c1ccc(cc1)OCCOc1c(Cl)cc(cc1Cl)C)C1CC1)Cl | 0.00022 | 9.657578 | COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2C[NH2+]CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1 | 2.02038 |
DEIDLSALRDPAGIFELVELVGNGTYGQVYKGRHVKTGQLAAIKVMDVTGDEEEEIKQEINMLKKYSHHRNIATYYGAFIKKNPPGMDDQLWLVMEFCGAGSVTDLIKNTKGNTLKEEWIAYICREILRGLSHLHQHKVIHRDIKGQNVLLTENAEVKLVDFGVNTFIGTPYWMAPEVIACDENPDATYDFKSDLWSLGITAIEMAEGAPPLCDMHPMRALFLIPRNPAPRLKSKKWSKKFQSFIESCLVKNHSQRPATEQLMKHPFIRDQPNERQVRIQLKDHIDRTK | O[C@@H]1CC[C@@H](CC1)Oc1cccc2c1nc(nc2)NC1=CC2=NC=N[C@H]2C=C1 | 0.021 | 7.677781 | O[C@H]1CC[C@@H](Oc2cccc3cnc(NC4=CC5=NC=N[C@H]5C=C4)nc23)CC1 | 0.751175 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Oc1ccc(cc1/C=C/S(=O)(=O)O)Br | 100 | 4 | O=S(=O)(O)/C=C/c1cc(Br)ccc1O | -1.606573 |
VRLTPTMMLYSGRSQDGSHLLKSGRYLQQELPVRIAHRIKGFRSLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAHKDLDRVMDYHFTTAGFGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHIDG | Cl[C@H](C(=O)O)CC(C)C | 3.2 | 5.49485 | CC(C)C[C@H](Cl)C(=O)O | -0.648256 |
DKWEMERTDITMKHKLEVYEGVWKKYSLTVAVKTLMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESS | Cc1nc(cc(n1)N1CC[NH2+]CC1)Nc1ncc(s1)C(=O)Nc1ccc(cc1)Oc1ccccc1 | 0.014 | 7.853872 | Cc1nc(Nc2ncc(C(=O)Nc3ccc(Oc4ccccc4)cc3)s2)cc(N2CC[NH2+]CC2)n1 | 0.864063 |
SAKDERAREILRGFKLNWMNLRDAATGKILWQGTEDLSVPGVEHEARVPKKILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNSTNTWQSLIEAAPESQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV | O=C(Nc1cccc(c1C)Cl)CCCn1nc(C)c2c(c1=O)nn(c2C)c1ccccc1 | 0.005 | 8.30103 | Cc1c(Cl)cccc1NC(=O)CCCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O | 1.150727 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE | C[NH2+]Cc1ccc(cc1)[C@@H]1N=c2c3=C1CCNC(=O)c3cc(c2)F | 0.014 | 7.853872 | C[NH2+]Cc1ccc([C@@H]2N=c3cc(F)cc4c3=C2CCNC4=O)cc1 | 0.864063 |
FVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDNIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKK | COC(=O)c1cnc(cc1NC[C@H]1C[NH2+]CCO1)Nc1cnc(cn1)C#N | 0.0022 | 8.657578 | COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NC[C@H]1C[NH2+]CCO1 | 1.379302 |
AEEWYFGKITRRESERLLLNPENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFSSLQQLVAYYSKHADGLCHRLTNVCPT | CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)CCC(=O)N)CCC(=O)O)C | 0.07 | 7.154902 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O | 0.415968 |
SRARQVELLLVADASMARKYGRGLQHYLLTLASIANRLYSHASIENHIRLAVVKVVVLGDKDKSLEVSKNAATTLKNFCKWQHQHNQLGDDHEEHYDAAILFTREDLCGHHSCDTLGMADVGTICSPERSCAVIEDDGLHAAFTVAHEIGHLLGLSHDDSKFCEETFGSTEDKRLMSSILTSIDASKPWSKCTSATITEFLDDGHGNCLLDLPRKQI | ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)C(F)(F)F | 0.29 | 6.537602 | O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCOCC1 | 0.02023 |
GSVVIVGRIILSGSGSITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVVSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQAPPGARSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGIDPNIRTGVRTITTGAPVTYSTYGKFLADGGCSGGAYDIIICDECHSTDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNIEEVALSNTGEIPFYGKAIPIEAIRGGRHLIFCHSKKKCDELAAKLSGLGINAVAYYRGLDVSVIPTIGDVVVVATDALMTGYTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTVPQDAVSRSQRRGRTGRGRRGIYRFVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWESVFTGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHGPTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVVT | CC[C@H](c1ccc(c(c1F)Oc1ccccc1)Cl)[NH3+] | 1.3 | 5.886056 | CC[C@@H]([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F | -0.397462 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDS | OC[C@@H]1C(=O)N([C@H]1c1ccc(c(c1)O)OC)c1cc(OC)c(c(c1)OC)OC | 3.5 | 5.455932 | COc1ccc([C@H]2[C@H](CO)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O | -0.673205 |
RPTFYRQELNKTIWEVPERYQNLSPVSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGTRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | OCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(cc1CC2)Nc1cc(NC(=O)c2cccs2)c(cc1F)F | 0.0013 | 8.886057 | O=C(NCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1CC2 | 1.525775 |
EFFGESWKKHLSGEFGKPYFIKLMGFVAEERKHYTVYPPPHQVFTWTQMCDIKDVKVVILGQDPYHGPNQAHGLCFSVQRPVPPPPSLENIYKELSTDIEDFVHPGHGDLSGWAKQGVLLLNAVLTVRAHQANSHKERGWEQFTDAVVSWLNQNSNGLVFLLWGSYAQKKGSAIDRKRHHVLQTAHPSPLSVYRGFFGCRHFSKTNELLQKSGKKPIDWKEL | O=C1CC(=NC(=O)N1)/C=N/OCCC[NH2+]Cc1cccc(c1)C(=O)O | 100 | 4 | O=C1CC(/C=N/OCCC[NH2+]Cc2cccc(C(=O)O)c2)=NC(=O)N1 | -1.606573 |
VYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFK | COc1ncc2c(n1)[nH]c(=O)c(c2)C(=O)Nc1cc(ccc1Cl)C(=O)N[C@@H](c1cccc(c1)Cl)CC[NH3+] | 0.012 | 7.920819 | COc1ncc2cc(C(=O)Nc3cc(C(=O)N[C@H](CC[NH3+])c4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1 | 0.906981 |
AESHWCYEVQAESSNYPCLVPVKWGGNCQKDRQSPINIVTTKAKVDKKLGRFFFSGYDKKQTWTVQNNGHSVMMLLENKASISGGGLPAPYQAKQLHLHWSDLPYKGSEHSLDGEHFAMEMHIVHEKEKGTSDPEDEIAVLAFLVEAGTQVNEGFQPLVEALSNIPKPEMSTTMAESSLLDLLPKEEKLRHYFRYLGSLTTPTCDEKVVWTVFREPIQLHREQILAFSQKLYYDKEQTVSMKDNVRPLQQLGQRTVIKS | CC(=O)N[C@H]1SC(=N[NH+]1C)S(=O)(=O)N | 0.143 | 6.844664 | CC(=O)N[C@H]1SC(S(N)(=O)=O)=N[NH+]1C | 0.217081 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | Fc1ccc(cc1)[C@H](NC(=O)c1cc(COC(=O)[C@@](Cc2ccccc2)([NH3+])C)cc(c1)N(S(=O)(=O)C)C)C | 0.027 | 7.568636 | C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)([NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | 0.681205 |
MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAEALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASNAAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAELAGERDAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLAP | O=c1[nH]c(=O)n(cc1C)[C@@H]1O[C@@H]([C@H](C1)[NH3+])COP(=O)(O)O | 10 | 5 | Cc1cn([C@H]2C[C@H]([NH3+])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O | -0.965494 |
ENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYSEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS | OCCOCn1cnc2c1nc(N)[nH]c2=O | 90 | 4.045757 | Nc1nc2c(ncn2COCCO)c(=O)[nH]1 | -1.577239 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQ | OC[C@H]1O[C@@H](OCCCOc2cccc(c2NC(=O)[C@@H]2CC[N@H+](CC2)C(C)C)OCc2noc(c2)c2ccc(s2)Cl)[C@@H]([C@H]([C@@H]1O)O)O | 0.1 | 7 | CC(C)[NH+]1CCC(C(=O)Nc2c(OCCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc2OCc2cc(-c3ccc(Cl)s3)on2)CC1 | 0.316664 |
RNLRVLLDTAIPPSFCDTVSSVLLDDFNMVSLIRTSPADSLATIKQDNAEIDIAITIDEELKISRFNQCVLGYTKAFVVAHPQHPLCNASLHSIASLANYRQISLGSRSGQHSNLLRPVSDKVLFVENFDDMLRLVEAGVGWGIAPHYFVEERLRNGTLAVLSELYEPGGIDTKVYCYYNTALESERSFLRFLESARQRLRELGRQ | Nc1cc(NCc2ccc(cc2)F)cc(n1)C(F)(F)F | 2.6 | 5.585027 | Nc1cc(NCc2ccc(F)cc2)cc(C(F)(F)F)n1 | -0.590446 |
DPKIVNIGAVLSTKKHEQIFREAVNQANKRHFTRKIQLQATSVTHRPNAIQMALSVCEDLISSQVYAILVSHPPLTPTPISYTAGFYRIPVIGLTTRMSIYSDKSIHLSFLRTVPPYSHQALVWFEMMRLFNWNHVILIVSDDHEGRAAQKKLETLLEGPKADKVLQFEPGTKNLTALLLEAKELEARVIILSASEDDATAVYKSAAMLDMTGAGYVWLVGEREISGSALRYAPDGIIGLQLINGKNESAHISDAVAVVAQAIHELFEMENITDPPRGCVGNTNIWKTGPLFKRVLMSSKYPDGVTGRIEFNEDGDRKFAQYSIMNLQNRKLVQVGIFNGSYIIQNDRKIIWPGGET | FC(c1cc(ccc1F)c1cnnc(c1)Cn1ccnc1C)F | 0.012 | 7.920819 | Cc1nccn1Cc1cc(-c2ccc(F)c(C(F)F)c2)cnn1 | 0.906981 |
APDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM | N=CCNC(=O)C1(CCCCC1)NC(=O)c1ccc(cc1N)Cl | 0.016 | 7.79588 | N=CCNC(=O)C1(NC(=O)c2ccc(Cl)cc2N)CCCCC1 | 0.826886 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTDCGYN | Fc1ccc(c(c1)c1cccc(c1)[C@]1(NC(=N)N(C1=O)C)c1ccncc1)F | 0.02 | 7.69897 | CN1C(=N)N[C@](c2ccncc2)(c2cccc(-c3cc(F)ccc3F)c2)C1=O | 0.764759 |
GRVKIGHYILGDTLGVGTFGKVKVGKHELTGHKVAVKILNRQKIRSLDVVGKIRREIQNLKLFRHPHIIKLYQVISTPSDIFMVMEYVSGGELFDYICKNGRLDEKESRRLFQQILSGVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSSGVILYALLCGTLPFDDDHVPTLFKKICDGIFYTPQYLNPSVISLLKHMLQVDPMKRATIKDIREHEWFKQDLPKYLFKWHLGIRSQSRPNDIMAEVCRAIKQLDYEWKVVNPYYLRVRRKNPVTSTFSKMSLQLYQVDSRTYLLDFRSIDDSHTIEFFEMCANLIKILAQ | N#Cc1c(=O)[nH]c2c(c1O)c(c1ccc(cc1)Br)c(s2)Br | 0.9 | 6.045757 | N#Cc1c(O)c2c(-c3ccc(Br)cc3)c(Br)sc2[nH]c1=O | -0.295081 |
RAPDQDEIQRLPGLAKQPSFRQYSGYLKGSGSKHLHYWFVESQKDPENSPVVLWLNGGPGCSSLDGLLTEHGPFLVQPDGVTLEYNPYSWNLIANVLYLESPAGVGFSYSDDKFYATNDTEVAQSNFEALQDFFRLFPEYKNNKLFLTGESYAGIYIPTLAVLVMQDPSMNLQGLAVGNGLSSYEQNDNSLVYFAYYHGLLGNRLWSSLQTHCCSQNKCNFYDNKDLECVTNLQEVARIVGNSGLNIYNLYAPCAGGVPS | OC(=O)C[C@@H](c1ccccc1C)NC(=O)c1nn(c(c1)O)c1ccccc1F | 0.038 | 7.420217 | Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(O)n(-c2ccccc2F)n1 | 0.586056 |
TKQHAFTREDLLRCSRGELFGPGNAQLPAPNMLMIDRIVHISDVGGKYGKGELVAELDINPDLWFFACHFEGDPVMPGCLGLDAMWQLVGFYLGWQGNPGRGRALGSGEVKFFGQVLPTAKKVTYNIHIKRTILVLAIADGTVSVDGREIYSAEGLRVGLFTSTDSF | OCc1noc(c1)c1cccs1 | 7,100 | 2.148742 | OCc1cc(-c2cccs2)on1 | -2.793375 |
SVEDDKEGHLVCRIGDWLQERYEIVGNLGEGTFGKVVECLDHARGKSQVALKIIRNVGKYREAARLEINVLKKIKEKDKENKFLCVLMSDWFNFHGHMCIAFELLGKNTFEFLKENNFQPYPLPHVRHMAYQLCHALRFLHENQLTHTDLKPENILFVNSEFETLYNEHKSCEEKSVKNTSIRVADFGSATFDHEHHTTIVATRHYRPPEVILELGWAQPCDVWSIGCILFEYYRGFTLFQTHENREHLVMMEKILGPIPSHMIHRTRKQKYFYKGGLVWDENSSDGRYVKENCKPLKSYMLQDSLEHVQLFDLMRRMLEFDPAQRITLAEALLHPFFAGLTPEERSF | Clc1cccc(c1)Nc1nc2cc(ccc2c2c1ccnc2)C(=O)O | 0.143 | 6.844664 | O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 | 0.217081 |
TEDATDLQNEVDQELLKDMYGKEHVNIVFIGHVDAGKSTLGGNILFLTGMVDKRTMEKIEREAKRAYFETEHRRFSLLDAPGASQADIGVLVISARRGEFEAGFERGGQTREHAVLARTQGINHLVVVINKMDEPSVQWSEERYKECVDKLSMFLRRVAGYNSKTDVKYMPVSAYTGQNVKDRVDSSVCPWYQGPSLLEYLDSMTHLERKVNAPFIMPIASKYKDLGTILEGKIEAGSIKKNSNVLVMPINQTLEVTAIYDEADEEISSSICGDQVRLRVRGDDSDVQTGYVLTSTKNPVHATTRFIAQIAILELPSILTTGYSCVMHIHTAVEEVSFAKLLHKLDKTNRKSKKPPMFATKGMKIIAELETQTPVCMERFEDYQYMGRFTLRDQGTTVAVGKVVKILD | O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O | 3.8 | 5.420217 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.696102 |
DKICLGHHAVSNGTKVNTLTERGVEVVNATETVERTNIPRICSKGKRTVDLGQCGLLGTITGPPQCDQFLEFSADLIIERREGSDVCYPGKFVNEEALRQILRESGGIDKEAMGFTYSGIRTNGATSSCRRSGSSFYAEMKWLLSNTDNAAFPQMTKSYKNTRKSPALIVWGIHHSVSTAEQTKLYGSGNKLVTVGSSNYQQSFVPSPGARTQVNGQSGRIDFHWLMLNPNDTVTFSFNGAFIAPDRASFLRGKSMGIQSGVQVDANCEGDCYHSGGTIISNLPFQNIDSRAVGKCPRYVKQRSLLLATGMKNVPEI | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O | 0.31 | 6.508638 | CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | 0.001662 |
ELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE | COc1cc(CCc2[nH]nc(c2)Nc2ccnc(n2)NCc2onc(c2)C)cc(c1)OC | 0.0031 | 8.508638 | COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)cc(OC)c1 | 1.28382 |
NFIIPKKEIHTVPDMGKWKRSQAYADYIGFILTLNEGVKGKKLTFEYRVSEAIEKLVALLNTLDRWIDETPPVDQPSRFGNKAYRTWYAKLDEEAENLVATVVPTHLAAAVPEVAVYLKESVGNSTRIDYGTGHEAAFAAFLCCLCKIGVLRVDDQIAIVFKVFNRYLEVMRKLQKTYRMEPAGGVWGLDDFQFLPFIWGSSQLIDHPYLEPRHFVDEKAVNENHKDYMFLECILFITEMKTGPFAEHSNQLWNISAVPSWSKVNQGLIRMYKAECLEKFPVIQHFKFGSLLPIHPVTS | CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1[NH2+]CCC1)CC(=O)O)Cc1ccc(cc1)O)Cc1ccccc1)C | 49.5 | 4.305395 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)O | -1.410791 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARN | Cc1[nH]ncc1c1ccccc1 | 59.200001 | 4.227678 | Cc1[nH]ncc1-c1ccccc1 | -1.460613 |
LNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEF | OC(=O)[C@H](NC(=O)C(=O)O)Cc1ccc(cc1)OCc1ccccc1 | 33 | 4.481486 | O=C(O)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O | -1.297902 |
DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYAKDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSA | O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1ncc(s1)Br | 0.92 | 6.036212 | Cc1ccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1 | -0.3012 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | CCO[C@H]1CC[NH2+][C@H](C1)[C@H]([C@@H](NC(=O)c1cc(C)cc(c1)C(=O)N(CCC)CCC)Cc1cc(F)cc(c1)F)O | 0.008 | 8.09691 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCC)CC[NH2+]2)c1 | 1.01987 |
MFNNEPLEQIDKELHDILADEEKRQRETINLIASENLTNGAVRECLGNRVSNKYSEGYPKKRYYGGNDFIDKIEELCQKRALEAFNVSDEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDMFESKLYKCNSQGYVDLDAVREMALSFKPKVIICGYTSYPRDIDYQQFRQICDEVNAYLFADISHISSFVACNILNNPFLHADVVTTTTHKILRGPRSALIFFNKKRNPGIEQKINSAVFPSFQGGPHNNKIAAVACQLKEVHSPAFKEYTQQVLLNSKALAKALISKQIDLVTNGTDNHLIVVDLRKFSITGSKLQETCNAINVSLNKNTIPSDVDAVSPSGVRIGTPAMTTRGAKEKDMEFIADVLARAIKITVDLQEQYGKKLVDFKKGLPGNAQLQQLKQEVVTWAGALPFP | N#CC1=C(N)OC2=C([C@@]1(C(C)C)c1cc(cc(c1)C(F)(F)F)c1ccc(cc1)S(=O)(=O)Cc1ccccc1)[C@H](C)N=N2 | 0.0245 | 7.610834 | CC(C)[C@]1(c2cc(-c3ccc(S(=O)(=O)Cc4ccccc4)cc3)cc(C(F)(F)F)c2)C(C#N)=C(N)OC2=C1[C@H](C)N=N2 | 0.708257 |
SMSYTWTGALITPCAAEMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRARSVRAKLLSQGGRAATCGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHS | OC(=O)C1CCN(CC1)C(=O)Cn1c2cc(ccc2c(c1c1cocc1)C1CCCCC1)C(=O)O | 0.057 | 7.244125 | O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCC(C(=O)O)CC3)c2c1 | 0.473167 |
TRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP | CC#CCn1c(nc2c1c(=O)nc1n2CCCN1Cc1nc(C)c2c(n1)cccc2)N1CCC[C@H](C1)[NH3+] | 4.376 | 5.358922 | CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)nc1n2CCCN1Cc1nc(C)c2ccccc2n1 | -0.735396 |
LQSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGHFPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVKFRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAERE | O=C(c1ccc(cc1)C(C)(C)C)/N=N\Cc1cc(Br)c(c(c1O)Br)O | 1.52 | 5.818156 | CC(C)(C)c1ccc(C(=O)/N=N\Cc2cc(Br)c(O)c(Br)c2O)cc1 | -0.440991 |
ADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRERCVSFGVNMGDYHLNHQETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQFKNFEQRGNEFARLAKELGSH | N#Cc1ccc(cc1)COc1ccc2c(c1)cc(cc2)S(=O)(=O)N[C@@H](C(=O)O)CCC(=O)O | 122 | 3.91364 | N#Cc1ccc(COc2ccc3ccc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)cc3c2)cc1 | -1.661936 |
MFNNEPLEQIDKELHDILADEEKRQRETINLIASENLTNGAVRECLGNRVSNKYSEGYPKKRYYGGNDFIDKIEELCQKRALEAFNVSDEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDMFESKLYKCNSQGYVDLDAVREMALSFKPKVIICGYTSYPRDIDYQQFRQICDEVNAYLFADISHISSFVACNILNNPFLHADVVTTTTHKILRGPRSALIFFNKKRNPGIEQKINSAVFPSFQGGPHNNKIAAVACQLKEVHSPAFKEYTQQVLLNSKALAKALISKQIDLVTNGTDNHLIVVDLRKFSITGSKLQETCNAINVSLNKNTIPSDVDCVSPSGVRIGTPAMTTRGAKEKDMEFIADVLARAIKITVDLQEQYGKKLVDFKKGLPGNAQLQQLKQEVVTWAGALPFP | N#CC1=C(N)OC2=C([C@]31c1cc(cc(c1CC3(C)C)F)c1ccncc1)[C@H](C)N=N2 | 0.014 | 7.853872 | C[C@@H]1N=NC2=C1[C@]1(C(C#N)=C(N)O2)c2cc(-c3ccncc3)cc(F)c2CC1(C)C | 0.864063 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL | NS(=O)(=O)c1ccc(cc1)Nc1cc(OC2CCCCC2)nc2n1ncn2 | 0.35 | 6.455932 | NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)cc1 | -0.032127 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | O=CN(c1ccccc1)c1ccccc1 | 0.024 | 7.619789 | O=CN(c1ccccc1)c1ccccc1 | 0.713997 |
DRICTGITSSNSPHVVKTATQGEVNVTGVIPLTTTPTRSHFANLKGTQTRGKLCPNCFNCTDLDVALGRPKCMGNIPSAKVSILHEVKPVTSGCYPIMHDRTKIRQLPNLLRGYENIRLSTSNVINTETAPGGPYKVGTSGSCPNVTNGNGFFNTMAWVIPKDNNKIAINPVTVEVPYICSEGEDQITVWGFHSDDKTQMERLYGDSNPQKFTSSANGVTTHYVSQIGGFPNQTEDEGLKQSGRIVVDYMVQKPGKTGTIVYQRGILLPQKVWCASGRSKVIKGSLPLIGEADCLHEKYGGLNKSKPYYTGEHAKAIGNCPIWVKTPLKLANGTKYRPPAK | OC[C@H]([C@H]([C@@H]1O[C@H](C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O | 0.0024 | 8.619789 | CC(=O)N[C@@H]1[C@@H](O)C[C@H](C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | 1.355076 |
MGAPITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATCINGVCWTVYHGAGTRTIASPKGPVIQMYTNVDQDLVGWPAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGLFRAAVCTRGVAKAVDFIPVENLETTMRS | CCC[C@@H]([C@H](C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1)O)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)CCc1cc(OCCO2)ccc1)C1CCCCC1 | 0.025 | 7.60206 | CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCc1cccc(c1)OCCO2)[C@@H](O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 | 0.702632 |
SMYVIRDEWGNQIWICPGCNKPDDGSPMIGCDDCDDWYHWPCVGIMTAPPEEMQWFCPKCANK | NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCCNC(=O)C | 137 | 3.863279 | CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)[NH3+])[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O | -1.694221 |
GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT | NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@@H]1[C@H](c1cccc(c1)C)c1ccccc1)CC(C)C)COP(=O)(O)O)[C@H](O)C)NC(=O)C | 9.3 | 5.031517 | CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@@H]1[C@@H](c1ccccc1)c1cccc(C)c1)[C@@H](C)O | -0.945289 |
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ | OC(=O)c1ccc(cc1)CCCNS(=O)(=O)c1ccsc1C(=O)O | 19 | 4.721246 | O=C(O)c1ccc(CCCNS(=O)(=O)c2ccsc2C(=O)O)cc1 | -1.144197 |
AGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCS | CCOC(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)CO)CC=C(C)C)C[C@@H]1CCNC1=O | 80 | 4.09691 | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C | -1.544446 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL | CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1cccc(c1)Cl)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCCNC(=N)N)CCCNC(=N)N)C | 5.6 | 5.251812 | CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(N)=O | -0.804063 |
ISNLSMQTHAARMRTFMYWPSSVPVQPEQLASAGFYYVGRNDDVKCFCCDGGLRCWESGDDPWVEHAKWFPRCEFLIRMKGQEFVDEIQGRY | C[NH2+][C@H](C(=O)N[C@H](C(=O)N1C[C@H]2CCC[N@@H+]2C[C@H]1C(=O)N[C@@H]1CCCc2c1cccc2)C1CCCCC1)C | 0.0027 | 8.568636 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCC[N@@H+]2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1 | 1.322284 |
LGGLERFCSPGKGRGLRALQPFQVGDLLFSCPAYAYVLTVNERGNHCEYCFTRKEGLSKCGRCKQAFYCNVECQKEDWPMHKLECSPMVVFGENWNPSETVRLTARILAKQKIHPERTPSEKLLAVKEFESHLDKLDNEKKDLIQSDIAALHHFYSKHLGFPDNDSLVVLFAQVNCNGFTIEDEELSHLGSAIFPDVALMNHSCCPNVIVTYKGTLAEVRAVQEIKPGEEVFTSYIDLLYPTEDRNDRLRDSYFFTCECQECTTKDKDKAKVEIRKLSDPPKAEAIRDMVRYARNVIEEFRRAKHYKSPSELLEICELSQEKMSSVFEDSNVYMLHMMYQAMGVCLYMQDWEGALQYGQKIIKPYSKHYPLYSLNVASMWLKLGRLYMGLEHKAAGEKALKKAIAIMEVAHGKDHPYISEIKQEIE | N#CN[C@H](N1C[C@@H](C(=N1)c1ccc(c(c1)Cl)Cl)N(C(=O)CO)CC)Nc1cccc(c1)OC(F)F | 0.027 | 7.568636 | CCN(C(=O)CO)[C@H]1CN([C@@H](NC#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1 | 0.681205 |
LELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKLAMENYVLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGTNTRPSTGLLRHILQQVYNHSVTDPEKLNNYEPFSPEVYGETSFDLVAQMIDEIKMTDDDLFVDLGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKWYGKKHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFANMKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKSWTGKPVSYYLHTIDRTILENYFSSLKNP | O=C(Nc1ccc2c(c1)n(cc2)c1ccccc1Cl)NNC(=O)Cn1nnnc1c1ccccc1Cl | 0.02 | 7.69897 | O=C(Cn1nnnc1-c1ccccc1Cl)NNC(=O)Nc1ccc2ccn(-c3ccccc3Cl)c2c1 | 0.764759 |
DTKLYCICKTPYDESKFYIGCDRCQNWYHGRCVGILQSEAELIDEYVCPQCQSTEDAMTVLTPLTEKDYEGLKRVLRSLQAHKMAWPFLEPVDPNDAPDYYGVIKEPMDLATMEERVQRRYYEKLTEFVADMTKIFDNCRYYNPSDSPFYQCAEVLESFFVQKLKGFK | NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[NH+](C)C | 5 | 5.30103 | C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH+](C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O | -0.77251 |
ASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKV | Brc1cnc[nH]1 | 170 | 3.769551 | Brc1cnc[nH]1 | -1.754309 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE | CCc1cc2c(-n3c(CN=C2c2ccccc2Cl)nnc3C)s1 | 79.400002 | 4.10018 | CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl | -1.54235 |
EEEERAFLVAREELASALRRDSGQAFSLEQLRPLLASSLPLAARYLQLDAARLVRCNAHGEPRNYLNTLSTALNILEKYGRNLLSPQRPRYWRGVKFNNPVFRSTVDAVQGGRDVLRLYGYTEEQPDGLSFPEGQEEPDEHQVATVTLEVLLLRTELSLLLQNTHPRQQALEQL | CC(C[C@@H](C(=O)N[C@H](C(=O)NCC(=O)O)Cc1ccc(cc1)O)NC(=O)[C@H](CC(=O)O)[NH3+])C | 30.299999 | 4.518558 | CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O | -1.274137 |
SADLAFEAKSARDYAWYDVSSFLTYRVLRTGELEVRVRFSGFDNRHDEWVNVKTSVRERSIPVEPSECGRVNVGDLLLCFQEREDQALYCDGHVLNIKRGIHDHARCNCVFLVRYELDNTEESLGLERICRRP | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CCCC[N+](C)(C)C)CCCNC(=N)N)C)[C@H](O)C)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)[NH3+] | 2.63 | 5.580044 | C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)O | -0.59364 |
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPSKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT | CC[C@]1(CCCC[N@H+](C1)CCCCCCCCC[NH3+])c1cccc(c1)O | 0.0039 | 8.408936 | CC[C@@]1(c2cccc(O)c2)CCCC[N@@H+](CCCCCCCCC[NH3+])C1 | 1.219903 |
QVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKDMY | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O | 4 | 5.39794 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O | -0.710383 |
GLYVGGFVDVVSCPKLEQELYLDPDQVTDYLPVTEPLPITIEHLPETEVGWTLGLFQVSHGIFCTGAITSPAFLELASRLADTSHVARAPVKNLPKEPLLEILHTWLPGLSLSSIHPREPSGPVFQHVSLCALGRRRGTVAVYGHDAEWVVSRFSSVSKSERAHILQHVSSCRLEDLSTPNFVSPLETL | O=C(c1cccc(n1)CC1CCCCC1)Nc1ccc(cc1Cc1ccccc1)C(=O)O | 13 | 4.886056 | O=C(O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc2ccccc2)c1 | -1.038541 |
KELKFVTLVFRHGDRGPIETFPNDPIKESSWPQGFGQLTKWGMGQHYELGSYIRRRYGRFLNNSYKHDQVYIRSTDVDRTLMSAMTNLAALFPPEGNSIWNPRLLWQPIPVHTVSLSEDRLLYLPFRDCPRFQELKSETLKSEEFLKRLQPYKSFIDTLPSLSGFEDQDLFEIWSRLYDPLYCESVHNFTLPTWATEDAMTKLKELSELSLLSLYGIHKQKEKSRLQGGVLVNEILKNMKLATQPQKARKLIMYSAHDTTVSGLQMALDVYNGLLPPYASCHIMELYQDNGGHFVEMYYRNETQNEPYPLTLPGCTHSCPLEKFAELLDPVIPQDWATECMG | O[C@@H]([C@@H](C(=O)O)O)C(=O)O | 1 | 6 | O=C(O)[C@@H](O)[C@H](O)C(=O)O | -0.324415 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | CC[C@@H](Nc1nc(NCc2ccccc2O)c2c(n1)n(cn2)C(C)C)CO | 0.05 | 7.30103 | CC[C@H](CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1 | 0.509648 |
AITGIFFGSDTGNTENIAKMIQKQLGKDVADVHDIAKSSKEDLEAYDILLLGIPTWYYGEAQCDWDDFFPTLEEIDFNGKLVALFGCGDQEDYAEYFCDALGTIRDIIEPRGATIVGHWPTAGYHFEASKGLADDDHFVGLAIDEDRQPELTAERVEKWVKQISEELHLDEILNA | O=c1[nH]c(=O)c2c([nH]1)N(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)c1c(N2)cc(c(c1)C)C | 0.001 | 9 | Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2 | 1.598822 |
MKDYDELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNTDLPRIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLCACCGALAYAAPELIQGKSGSEADVWSMGILLYVLMCGFLPFDDDTAAALVAKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLLAKKARGKPVRLR | [NH3+]CCCOc1cc(ccc1C(=O)Nc1ccccc1)C1=CN=NC1 | 1 | 6 | [NH3+]CCCOc1cc(C2=CN=NC2)ccc1C(=O)Nc1ccccc1 | -0.324415 |
MKLTIHEIAQVVGAKNDISIFEDTQLEKAEFDSRLIGTGDLFVPLKGARDGHDFIETAFENGAAVTLSEKEVSNHPYILVDDVLTAFQSLASYYLEKTTVDVFAVTGSNGKTTTKDMLAHLLSTRYKTYKTQGNYNNEIGLPYTVLHMPEGTEKLVLEMGQDHLGDIHLLSELARPKTAIVTLVGEAHLAFFKDRSEIAKGKMQIADGMASGSLLLAPADPIVEDYLPIDKKVVRFGQGAELEITDLVERKDSLTFKANFLEQALDLPVTGKYNATNAMIASYVALQEGVSEEQIRLAFQHLELTRNRTEWKKAANGADILSDVYNANPTAMKLILETFSAIPANEGGKKIAVLADMKELGDQSVQLHNQMILSLSPDVLDIVIFYGEDIAQLAQLASQMFPIGHVYYFKKTEDQDQFEDLVKQVKESLGAHDQILLKGSNSMNLAKLVESLEN | N#Cc1c(sc2c1CC[N@@H+](C2)Cc1ccc(cc1)c1nnn[nH]1)NC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)N1CCOCC1 | 0.3 | 6.522879 | N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[N@H+](Cc1ccc(-c3nnn[nH]3)cc1)C2 | 0.010792 |
FQSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDTTSVVKDVGTVNYMPPEAIKDMSSKSKISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQT | N#CCOc1cc(ccc1c1cnn(c1)C)Nc1ccc(c(n1)NC1CCCCC1)C#N | 0.0108 | 7.966576 | Cn1cc(-c2ccc(Nc3ccc(C#N)c(NC4CCCCC4)n3)cc2OCC#N)cn1 | 0.936316 |
MEIVEYPDPILRAKNKRIDIFDENLKNLVDAMFDVMYKTDGIGLSAPQVGLNVQLMVFNPAGEPGEGKEIVLVNPKIKKYSDKLVPFDEGCLSFPGIYAEVVRPQSVKIDARDITGERFSISLSRLPARIFQHEYDHLEGVLFFDRMTDQVLDSIREELEALEKKYEEKTGLPSPERVEA | CCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C)CC(=O)NO | 0.0045 | 8.346787 | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 1.180061 |
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKV | O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(cc1)F)Nc1n(C)nc2c1CCC2 | 88 | 4.055517 | Cn1nc2c(c1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)CCC2 | -1.570982 |
HAERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVITEFCKFGNLSTYLRSKRNEFVPYKVAPEDLYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLADARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQQ | CNC(=O)c1nccc(c1)Oc1ccc2c(c1)[nH]c(n2)Nc1ccc(c(c1)C(F)(F)F)Cl | 0.0087 | 8.060481 | CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)[nH]c3c2)ccn1 | 0.996516 |
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.