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 |
|---|---|---|---|---|---|
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKSQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDSELKILDFGLAATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | CCc1nc(c(s1)c1ccnc(c1)NC(=O)c1ccccc1)c1cccc(c1)C | 0.0054 | 8.267606 | CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1 | 1.1293 |
GDKNFPRTVMVNLNIHNSDYYDRSTSPWNLHRNEDPERYPSVIWEAKCRHLGCINADGNVDYHMNSVPIQQEILVLRREPPHSPNSFRLEKILVSVGCTCVTPIVHHV | CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC1=O)Cc1ccccc1)C)CC(C)C)CC1=NC=NC1)C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CC1=CN=C2[C@@H]1C=CC=C2)C(C)C | 1.3 | 5.886056 | CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CN=C3C=CC=C[C@H]23)NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | -0.397462 |
APRVITLSPANTELAFAAGITPVGVSSYSDYPPQAQKIEQVSTLQGMNLERIVALKPDLVIAWRGGNAERQVDQLASLGIKVMWVDATSIEQIANALRQLAPWSPQPDKAEQAAQSLLDQYAQLKAQYADKPKKRVFLQFGINPPFTSGKESIQNQVLEVCGGENIFKDSRVPWPQVSREQVLARSPQAIVITGKIPVIPLTSDWFERASPRIILAAQQLCNALSQVD | C[C@H](CNC(=O)CC[C@@]1(C)C2=C(C)C3=[N+]4[Co@@]56N2[C@H]([C@@H]1CC(=O)N)[C@@]1([N+]6=C([C@H]([C@]1(C)CC(=O)N)CCC(=O)N)C(=C1[N+]5=C(C=C4C([C@@H]3CCC(=O)N)(C)C)[C@H]([C@]1(C)CC(=O)N)CCC(=O)N)C)C)O | 0.12 | 6.920819 | CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)O)[C@]6(C)[N+](=C1[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O)[Co@@]753)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O | 0.265902 |
SYFSAADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPEMENNPVLAPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRAIYETDYYRKGGKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEEPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENK | CN(C(=O)C[N@@H+]1CC[C@@H](CC1)n1nc(c(c1C)Nc1ncc(c(n1)c1cnn2c1cccc2)Cl)C)C | 0.009 | 8.045757 | Cc1nn(C2CC[NH+](CC(=O)N(C)C)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1 | 0.987077 |
DVTQVAQIMNTNPVSITADKSLQAAITVMKEKRVDTLLVVDEGNVLKGFIDVEQIDLNRRTATSVMDIIEKNVFYVYEDTLLRDTVQRILKRGYKYIPVVDKDKRLVGIVTRASLVDIVYDSI | O[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3O[P@](=O)(OC[C@H]2O[C@H]1n1cnc2c1ncnc2N)O)O)n1cnc2c1ncnc2N | 4.8 | 5.318759 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@@H]3[C@@H](CO[P@](=O)(O)O[C@H]2[C@H]1O)O[C@@H](n1cnc2c(N)ncnc21)[C@@H]3O | -0.761144 |
EFTQSVSRLQSIVAGLKNAPSDQLINIFESCVRNPVENIMKILKGIGETFCQHYTQSTDEQPGSHIDFAVNRLKLAEILYYKILETVMVQETRRLHGMDMSVLLEQDIFHRSLMACCLEIVLFAYSSPRTFPWIIEVLNLQPFYFYKVIEVVIRSEEGLSRDMVKHLNSIEEQILESLAWSHDSALWEALQVSANKVPTCEEVIFPNRPKRTGSLALFYRKVYHLASVRLRDLCLKLDVSNELRRKIWTCFEFTLVHCPDLMKDRHLDQLLLCAFYIMAKVTKEERTFQEIMKSYRNQPQANSHVYRSVLLKERGDLIKFYNTIYVGRVKSFALKYPLSPFP | SC[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)CC(=O)N)CC(C)C)CCC(=O)N)CCC(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CC(C)C)Cc1ccc(cc1)O | 0.16 | 6.79588 | CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O | 0.185807 |
DLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLSDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS | CC(CCn1c(C[NH+]2CCN(CC2)C(=O)c2ccco2)nc2c1c(=O)n(c(=O)n2C)C)C | 0.8 | 6.09691 | CC(C)CCn1c(C[NH+]2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C | -0.262288 |
VYLDRKLLTLEDKELGSFGTVKKGYYQMKKVVKTVAVKILKPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVNEG | COc1cc(ccc1OC)Nc1nc(cn2c1ncc2)c1cccc(c1)C(=O)Nc1ccc(cc1)C(=O)O | 0.00085 | 9.070581 | COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)cn3ccnc23)cc1OC | 1.64407 |
ANFLAMVDNLQGGRGYYLEMLIGTPPQKLQILVDTGSSNFAVAGTPHSYIDTYFDTERSSTYRSKGFDVTVKYTQGSWTGFVGEDLVTIPKGFNTSFLVNIATIFESENFFLPGIKWNGILGLAYATLAKPSSSLETFFDSLVTQANIPNVFSMQMCGAGGGSLVLGGIEPSLYKGDIWYTPIKEEWYYQIEILKLEIGGQSLNLDCREYNADKAIVDSGTTLLRLPQKVFDAVVEAVARASLIPEFSDGFWTGSQLACWWSYFPKISIYLRDENSSRSFRITILPQLYIQPMYECYRFGISPSTNALVIGATVMEGFYVIFDRAQKRVGFAASPCAEIAGAAVSEISGPFSTEDVASNCVPA | FCOc1cnc(cn1)C(=O)Nc1ccc(c(c1)[C@@]1(C)NC(=N)SCC21CCS(=O)(=O)CC2)F | 2.09 | 5.679854 | C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)NC(=N)SCC12CCS(=O)(=O)CC2 | -0.529654 |
GAMEDPFFVVKGEVQKAVNTAQGLFQRWTELLQDPSTATREEIDWTTNELRNNLRSIEWDLEDLDETISIVEANPRKFNLDATELSIRKAFITSTRQVVRDMKDQMST | CSCC[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)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CC(C)C)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CC(C)C)CCCC[NH3+])CC(C)C)NC(=O)CNC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]([NH3+])C | 5.6 | 5.251812 | CSCC[C@H](NC(=O)CNC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O | -0.804063 |
PSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTL | C[N@@H+]1CC[C@H](CC1)Oc1ccc(cc1)OCc1ccc(cc1)NC(=O)c1cc2c(n1C)ccs2 | 2.5 | 5.60206 | Cn1c(C(=O)Nc2ccc(COc3ccc(OC4CC[NH+](C)CC4)cc3)cc2)cc2sccc21 | -0.579526 |
SSGLVPRGSHMQFVNKQFNYKDPVNGVDIAYIKIPQMQPVKAFKIHNKIWVIPERDTFTNPEEGDLNPPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKL | SCC(=O)Nc1[nH]nc(c1)c1ccc(cc1)Cl | 10.2 | 4.9914 | O=C(CS)Nc1cc(-c2ccc(Cl)cc2)n[nH]1 | -0.971007 |
NPKVFFDMTVGGQPAGRIVMELFADVTPRTAENFRALCTGEKGIGKSGKPLHYKGSSFHRVIPGFMCQGGDFTAGNGTGGESIYGSKFADENFVKKHTGPGILSMANAGPGTNGSQFFVCTAKTEWLDGKHVVFGQVVEGMDVVKAIEKVGSSSGRTNKPVVIADCGQLS | C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)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)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C | 0.027 | 7.568636 | C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 0.681205 |
MEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDL | O=C1C[C@H](S(=O)(=O)N1)c1ccc(cc1)C[C@@H](c1nc2c([nH]1)cc(cc2)C(F)(F)F)NC(=O)C(F)(F)F | 0.11 | 6.958607 | O=C1C[C@@H](c2ccc(C[C@H](NC(=O)C(F)(F)F)c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)S(=O)(=O)N1 | 0.290128 |
MDIILGIRVQDSVILASSKAVTRGISVLKDSDDKTRQLSPHTLMSFAGEAGDTVQFAEYIQANIQLYSIREDYELSPQAVSSFVRQELAKSIRSRRPYQVNVLIGGYDKKKNKPELYQIDYLGTKVELPYGAHGYSGFYTFSLLDHHYRPDMTTEEGLDLLKLCVQELEKRMPMDFKGVIVKIVDKDGIRQVDDFQAQ | C[C@H]([C@@H](C(=O)N[C@H](C(=O)NCc1ccccc1C)CCc1ccccc1)NC(=O)c1ccc(cc1)OCc1ccccc1)O | 0.013 | 7.886056 | Cc1ccccc1CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OCc2ccccc2)cc1)[C@@H](C)O | 0.884696 |
SLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLGPVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTWKDAIRTILPSAAEELESFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKEGKNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEMGEEVLKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPCQPGVKTATRVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMISNVKNLPLQVKANRVLISPANEVVKWAAGNSVEIELDAIYPGENIQINFEISTDGKEWKTVDLKQKERLSAGLQKAPVKFVRFTNVSQFVLTIEK | CCNC1=N[C@H]2[C@@H](S1)O[C@@H]([C@H]([C@@H]2O)O)CO | 0.05 | 7.30103 | CCNC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1 | 0.509648 |
QVADLKAFSKHIYNAYLKNFNMTKKKARSILTGPFVIHDIETLWQAEKGLVWYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYK | OC(=O)CCCCCOc1ccccc1Cn1c(C)cnc1c1ccc(cc1)c1ccco1 | 0.0007 | 9.154902 | Cc1cnc(-c2ccc(-c3ccco3)cc2)n1Cc1ccccc1OCCCCCC(=O)O | 1.698126 |
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTKSPFVIYDMNSLMMGEDKIKFSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTSLHPLLQEIYKDLY | C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)O | 1.67 | 5.777284 | C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1 | -0.467194 |
PTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGSIVTHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQVRDNMAG | O=C(N1CC[C@H](C1)S(=O)(=O)c1ccccc1)N1CC[C@H]([C@H](C1)N(C1=NC=NC2=NC=C[C@@H]12)C)C | 0.0212 | 7.673664 | C[C@@H]1CCN(C(=O)N2CC[C@@H](S(=O)(=O)c3ccccc3)C2)C[C@@H]1N(C)C1=NC=NC2=NC=C[C@H]21 | 0.748536 |
NYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQGKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCEMYPGNASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPSSAHGHRQLVCHVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAGLACRVKHSSLGGQDIILYW | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)OCc1ccc(c(c1)Cl)Cl | 0.0143 | 7.844664 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(Cl)c(Cl)c2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC | 0.85816 |
TDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAARVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDVGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAE | OC(=O)C(=O)CC(=O)C1=CCC2=NC=CC2=C1 | 0.02 | 7.69897 | O=C(O)C(=O)CC(=O)C1=CCC2=NC=CC2=C1 | 0.764759 |
PLKPNFVGRDADGNVTVDGRSYPMAESVVATESTIHRSMKEMAQTLANAYKTLKHRDTHNKGNSALAPITDENPLIIISVLKGSYIFTADMVRYLGDCGLPNVVDFIRITQVLDNLRFTELTGKHVLIMEDIADTGRTMKLLVEKIRREYRPASLKVCVLVDKPGGRVVDFKPEFVCLTAPTRYVVGYGFEVNDRYRNYRHVFVLKPEYAKRYPSKL | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1[nH]cnc2=O)COP(=O)(O)O | 5.83 | 5.234332 | O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -0.815269 |
KYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRL | COc1cccc(c1)C[C@H]1CCC[NH2+]C1 | 95 | 4.022276 | COc1cccc(C[C@H]2CCC[NH2+]C2)c1 | -1.592292 |
MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRTMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHTYYLEKANKIKSEETHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRGLWDSFRQSERAAA | Cn1cnc(c1)c1nc(=O)c(c([nH]1)C(=O)O)O | 5.01 | 5.300162 | Cn1cnc(-c2nc(=O)c(O)c(C(=O)O)[nH]2)c1 | -0.773066 |
KWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKEMRDEGAHIIDIGGESTRPGFAKVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRMAKMMDAMIGKG | O=N[C@H]1C(=NC(=N)NC1=O)NCCCOc1ccc(cc1)C(=O)O | 19.299999 | 4.714443 | N=C1N=C(NCCCOc2ccc(C(=O)O)cc2)[C@H](N=O)C(=O)N1 | -1.148559 |
ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARIGGAVVGTFAARVFPGNDRAWVSLTSAQTLLPRVANGSSFVTVRGSTEAAVGAAVCRSGRTTGYQCGTITAKNVTANYAEGAVRGLTQGNACMGRGDSGGSWITSAGQAQGVASGGNVQSNGNNCGIPASQRSSLFERLQPILSQYGLSLVTG | OB([C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)O | 0.24 | 6.619789 | C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)B(O)O | 0.072919 |
ATPHNSAQVGDFAETVLMCGDPLRAKLIAETYLENPKLVNNVRGIQGYTGTYKGKPISVMGHGMGLPSICIYAEELYSTYKVKTIIRVGTCGAIDMDIHTRDIVIFTSAGTNSKINRIRFMDHDYPATASFDVVCALVDAAKELNIPAKVGKGFSTDLFYNPQTELAQLMNKFHFLAVEMESAGLFPIADLYGARAGCICTVSDHILHQNSFQNMMKIALEAAIKLH | OC[C@H]1C[N@H+](C[C@@H]1O)CC1=CN=C2C1=NC=N[C@@H]2N | 0.0038 | 8.420217 | N[C@H]1N=CN=C2C(C[N@H+]3C[C@H](O)[C@@H](CO)C3)=CN=C21 | 1.227135 |
SINNGTFDEPIVNDQANNPDEWFIWQAGDYGISGARVSDYGVRDGYAYITIADPGTDTWHIQFNQWIGLYRGKTYTISFKAKADTPRPINVKILQNHDPWTNYFAQTVNLTADWQTFTFTYTHPDDADEVVQISFELGEGTATTIYFDDVTVSPQ | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]([C@H]2O)CO)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O | 0.53 | 6.275724 | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](O)O[C@H](CO)[C@H]6O)O[C@H](CO)[C@H]5O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -0.147654 |
MYTKIIGTGSYLPEQVRTNADLEKMVDTSDEWIVTRTGIRERHIAAPNETVSTMGFEAATRAIEMAGIEKDQIGLIVVATTSATHAFPSAACQIQSMLGIKGCPAFDVAAACAGFTYALSVADQYVKSGAVKYALVVGSDVLARTCDPTDRGTIIIFGDGAGAAVLAASEEPGIISTHLHADGSYGELLTLPNADRVNPENSIHLTMAGNEVFKVAVTELAHIVDETLAANNLDRSQLDWLVPHQANLRIISATAKKLGMSMDNVVVTLDRHGNTSAASVPCALDEAVRDGRIKPGQLVLLEAFGGGFTWGSALVRF | O=C(OCc1ccccc1Cl)NC[C@@H]1CC[C@@H](CC1)C(=O)O | 6 | 5.221849 | O=C(NC[C@H]1CC[C@@H](C(=O)O)CC1)OCc1ccccc1Cl | -0.823271 |
EMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVAEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPG | c1ccc(cn1)C1=CN=C2[C@@H]1N=C(C=N2)C1=CN=NC1 | 0.28 | 6.552842 | C1=NC2=NC=C(c3cccnc3)[C@H]2N=C1C1=CN=NC1 | 0.03 |
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGGYSAGERIVDIIATDIQT | O=C1Cc2c(/C/1=C\c1ccc3c(c1C(=O)O)OCO3)cccc2 | 1,570 | 2.8041 | O=C1Cc2ccccc2/C1=C\c1ccc2c(c1C(=O)O)OCO2 | -2.373239 |
RYRLGRKIGSGSFGDIYLGTDIAAEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK | COc1ccc(cc1CCC(=O)Nc1nccc(c1)c1c(nc(n1C)/N=N/c1ccc(cc1)F)c1ccc(cc1)F)OC | 0.138 | 6.860121 | COc1ccc(OC)c(CCC(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nc(/N=N/c4ccc(F)cc4)n3C)ccn2)c1 | 0.22699 |
PPQPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSPESKQARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEGLIFAKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT | OC(=O)Cn1c(SCCOc2c(C)cccc2C)nc2c1cccc2 | 8.4 | 5.075721 | Cc1cccc(C)c1OCCSc1nc2ccccc2n1CC(=O)O | -0.916951 |
KTFFGQPLGLSTLFMTEMWERFSYYGMRAILLYYMWFLISTGDLHITRATAASIMAIYASMVYLSGTIGGFVADRIIGARPAVFWGGVLIMLGHIVLALPFGASALFGSIILIIIGTGFLKPNVSTLVGTLYDEHDRRRDAGFSIFVFGINLGAFIAPLIVGAAQEAAGYHVAFSLAAIGMFIGLLVYYFGGKKTLDPHYLRPTDPLAPEEVKPLLVKVSLAVAGFIAIIVVMNLVGWNSLPAYINLLTIVAIAIPVFYFAWMISSSTEHLRVVSYIPLFIAAVLFWAIEEQGSVVLATFAAERVDSSWFPVSWFQSLNPLFIMLYTPFFAWLWTAWKKNQPSSPTKFAVGLMFAGLSFLLMAIPGALYGTSGKVSPLWLVGSWALVILGEMLISPVGLSVTTKNSQMMSMWFLSSSVGSALNAQLVTLYNAKSEVAYFSYFGLGSVVLGIVLVFLSKRIQGL | O=C([C@@H](NC(=O)[C@@H]([NH3+])C)C)N[C@H](C(=O)O)C | 340 | 3.468521 | C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O | -1.947293 |
SAFITFEGPEGSGKTTVINEVYHRLVKDYDVIMTREPGGVPTGEEIRKIVLEGNDMDIRTEAMLFAASRREHLVLKVIPALKEGKVVLCDRYIDSSLAYQGYARGIGVEEVRALNEFAINGLYPDLTIYLNVSAEVGRERIIDQEDLKFHEKVIEGYQEIIHNESQRFKSVNADQPLENVVEDTYQTIIKYLEKI | CC(C[C@@H]([N@@H+]1CCC[C@@H](C1)n1cc(C)c(=O)[nH]c1=O)c1ccc(c(c1)Oc1cccc(c1)Cl)C(=O)O)C | 0.0012 | 8.920818 | Cc1cn([C@H]2CCC[N@@H+]([C@H](CC(C)C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O | 1.54806 |
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ | [NH3+][C@@H]([C@H]1SCCC(=N1)C(=O)O)C(=O)O | 2,000 | 2.69897 | [NH3+][C@H](C(=O)O)[C@@H]1N=C(C(=O)O)CCS1 | -2.440636 |
HHGGMEKYVAAMVLSAAGDALGYYNGKWEFLQDGEKIHRQLAQLGGLDALDVGRWRVSDDTVMHLATAEALVEAGKAPKLTQLYYLLAKHYQDCMEDMDGRAPGGASVHNAMQLKPGKPNGWRIPFNSHEGGCGAAMRAMCIGLRFPHHSQLDTLIQVSIESGRMTHHHPTGYLGALASALFTAYAVNSRPPLQWGKGLMELLPEAKKYIVQSGYFVEENLQHWSYFQTKWENYLKLRGILDGESAPTFPESFGVKERDQFYTSLSYSGWGGSSGHDAPMIAYDAVLAAGDSWKELAHRAFFHGGDSDSTAAIAGCWWGVMYGFKGVSPSNYEKLEYRNRLEETARALYSLGSKEDTVISL | O[C@H]1C[NH2+][C@@H](C1)CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O | 164 | 3.785156 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2C[C@@H](O)C[NH2+]2)[C@@H](O)[C@H]1O | -1.744305 |
DDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL | CC(CN1C(=O)N(C)C(=O)C2=NC=N[C@H]12)C | 40 | 4.39794 | CC(C)CN1C(=O)N(C)C(=O)C2=NC=N[C@@H]21 | -1.351462 |
METFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | Nc1nccc(c1)C(=O)N[C@@H]1c2ccccc2-c2c1cccc2C1=NC2=CN=CCC2=N1 | 0.61 | 6.21467 | Nc1cc(C(=O)N[C@@H]2c3ccccc3-c3c(C4=NC5=CN=CCC5=N4)cccc32)ccn1 | -0.186794 |
PRVVRIVKSESGYGFNVRGQVSEGGQLRSINGELYAPLQHVSAVLPGGAADRAGVRKGDRILEVNGVNVEGATHKQVVDLIRAGEKELILTVLS | OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CC(=O)O)CCC(=O)N | 2 | 5.69897 | CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CCC(=O)O)[C@@H](C)O)C(=O)O | -0.517399 |
LTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLG | O=C(Cc1cccs1)N[C@H](B(O)O)Cn1nnc(c1)C(=O)O | 0.08 | 7.09691 | O=C(Cc1cccs1)N[C@@H](Cn1cc(C(=O)O)nn1)B(O)O | 0.378791 |
FQSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDTTSGTVNYMPPEAIKDMSKISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ | COc1cc(ccc1Nc1ncc2c(n1)N(CCC(=O)N2C)C1CCCC1)N1CCC(CC1)O | 0.012 | 7.920819 | COc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C | 0.906981 |
CETSPCQNQGKCKDEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | O=C1[C@H](CCCCN1CC(=O)N1CCCC1)N/C(=N/C(=O)c1cccnc1)/Nc1ccc2c(c1)cc(o2)C | 0.004 | 8.39794 | Cc1cc2cc(N/C(=N\C(=O)c3cccnc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 | 1.212854 |
GPIRKVLLLKEDHEGLGISITGGKEHGVPILISEIHPGQPADRCGGLHVGDAILAVNGVNLRDTKHKEAVTILSQQRGEIEFEVVYV | OC[C@@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)[C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CCCNC(=N)N | 110 | 3.958607 | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)[C@@H](C)CC)C(=O)O | -1.633109 |
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR | O[C@H]([C@H](C[N@@H+]1CC(=O)N(CC1(C)C)c1ccccc1Cl)[NH3+])C[C@H](C(=O)NCC(C(=O)N)(C)C)C(C)C | 0.0014 | 8.853872 | CC(C)[C@H](C[C@H](O)[C@@H]([NH3+])C[N@@H+]1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C(N)=O | 1.505142 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | N#Cc1cccc(c1)C[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+] | 0.0056 | 8.251812 | N#Cc1cccc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])Cc2ccccc2)B(O)O)c1 | 1.119174 |
MKIAIPKERRPGEDRVAISPEVVKKLVGLGFEVIVEQGAGVGASITDDALTAAGATIASTAAQALSQADVVWKVQRPMTAEEGTDEVALIKEGAVLMCHLGALTNRPVVEALTKRKITAYAMELMPRISRAQSMNILSSQSNLAGYRAVIDGAYEFARAFPMMMTAAGTVPPARVLVFGVGVAGLQAIATAKRLGAVVMATDVRAATKEQVESLGGKFITVGYAKEMGEEFRKKQAEAVLKELVKTDIAITTALIPGKPAPVLITEEMVTKMKPGSVIIDLAVEAGGNCPLSEPGKIVVKHGVKIVGHTNVPSRVAADASPLFAKNLLNFLTPHVDKDTKTLVMKLEDETVSGTCVTRDGAIVHPA | 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)O)n1cnc2c1ncnc2N)O)O | 25 | 4.60206 | 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](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | -1.220605 |
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICD | OC[C@H]([C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[NH+]1CCOCC1)CCc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)O)C | 0.543 | 6.2652 | CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)C[NH+]1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CO | -0.154401 |
EAALVEGQVKLRKWKSRWLVLRKPSPVADCLLMLVYKDKCERSKGLRERSSLTLEDICGLEPALPYEGLAHTLAIICLSQAVMLGFDSHEAMCAWDTRIRYALGEVHRFHVTVAPGTKLESGPATLHLCNDILVLARDIPPTVMGQWKLSDLRRYGAVPNGFIFEGGTRCGYWAGVFFLSSAEGEQMSFLFDCIVRGISPTKGPF | CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C)Cc1ccc(cc1)OP(=O)(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH3+])CC1=NC=NC1)CC(=O)N | 4.7 | 5.327902 | CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O | -0.755283 |
DGIKRIQDDCPKAGRHNYIFVMIPTLYSIIFVVGIFGNSLVVIVIYFYMKLKTVASVFLLNLALADLCFLLTLPLWAVYTAMEYRWPFGNYLCKIASASVSFNLYASVFLLTCLSIDRYLAIVHPMKSRLRRTMLVAKVTCIIIWLLAGLASLPAIIHRNVFFIENTNITVCAFHYESTLPIGLGLTKNILGFLFPFLIILTSYTLIWKALKKAYDLEDNRNDDIFKIIMAIVLFFFFSWIPHQIFTFLDVLIQLGIIRDCRIADIVDTAMPITICIAYFNNCLNPLFYGFLGKKFKRYFLQLL | C[NH2+]CC(=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)N1CCC[C@H]1C(=O)N[C@@H]([C@H](CC)C)C(=O)O)CC1=NC=NC1)[C@H](CC)C)Cc1ccc(cc1)O)C(C)C)CCCNC(=N)N | 0.00832 | 8.079877 | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[NH2+]C)C(C)C)[C@@H](C)CC)C(=O)O | 1.00895 |
MVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE | C=C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)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)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C | 0.015 | 7.823909 | C=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 0.844854 |
HSDLTFCEIILMEMESHDAAWPFLEPVNPRLVSGYRRIIKNPMDFSTMRERLLRGGYTSSEEFAADALLVFDNCQTFNEDDSEVGKAGHIMRRFFESRWEEFY | Fc1ccc(cc1)C(=O)NCCCNC(=O)[C@@H]1CCC(=O)N(C1)C | 110 | 3.958607 | CN1C[C@H](C(=O)NCCCNC(=O)c2ccc(F)cc2)CCC1=O | -1.633109 |
DILLTQSPVILSVSPGERVSFSCRASQSIGTNIHWYQQRTNGSPRLLIKYASESISGIPSRFSGSGSGTDFTLSINSVESEDIADYYCQQNNNWPTTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRG | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCNC1=O)CCC(=O)N)Cc1ccccc1)CC(=O)O)[C@H](O)C | 1.7 | 5.769551 | CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCCNC(=O)[C@H](CCCC[NH3+])NC1=O | -0.472151 |
VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFSRMTTTSSVEGKQNLVIMGKKTWFSIPEKFRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND | COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC | 0.617 | 6.209715 | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | -0.189971 |
SMSYTWTGALITPCVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSARSKFGYGAKDVRNLSSKAVNHIRSVWKDLLEDTETPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPGQRVEFLVNAWKAKKCPMGFAYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKAAAACRAAKLQDCTMLVCGDDLVVICESAGTQEDEASLRAFTEAMTRYSAPPGDPPKPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIQRLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVRTKLKLTPIPAASQLDLSSWFVAGYSGGDIYHSLSRARPRWFM | OC(=O)/C=C/c1ccc(cc1)NC(=O)C1(CCCC1)NC(=O)c1ccc2c(c1)n1CC(=O)Nc3c(-c1c2C1CCCCC1)cccc3 | 0.02 | 7.69897 | O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CC(=O)Nc3ccccc3-5)CCCC2)cc1 | 0.764759 |
MSVYPKALRDEYIMSKTLEVKLAFERKTCKKVAIKIISKNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILTSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVL | O=C(NC(C)(C)C)Nc1ccc2c(c1)nccn2 | 36.900002 | 4.432974 | CC(C)(C)NC(=O)Nc1ccc2nccnc2c1 | -1.329002 |
EFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELE | Fc1cc(F)cc(c1)S(=O)(=O)c1ccc(cc1)CNC(=O)c1ccn2c(c1)ncc2 | 0.01 | 8 | O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccn2ccnc2c1 | 0.957743 |
PSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTL | O=C1NC(=O)[C@@]2([C@@H](N1)N(C[C@@H]([C@@H]([C@@H](CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc3c1ncnc3N)O)O)O)O)O)c1c(N2)cc(c(c1)C)C)[C@H](c1ccccc1)CC(=N)Cc1ccccc1 | 0.335 | 6.474955 | Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]1NC(=O)NC(=O)[C@@]1([C@@H](CC(=N)Cc1ccccc1)c1ccccc1)N2 | -0.019931 |
VYEVYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVNH | O1CCC(CC1)NC1=NN=C2C1=CC=C(C2)Nc1nc2n(n1)c(ccc2)CC1CCOCC1 | 0.026 | 7.585027 | C1=C(Nc2nc3cccc(CC4CCOCC4)n3n2)CC2=NN=C(NC3CCOCC3)C2=C1 | 0.691712 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(Nc1cc(cc(c1O)N(=O)=O)S(=O)(=O)N)Nc1ccc(cc1)C(F)(F)F | 0.2 | 6.69897 | NS(=O)(=O)c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(O)c([N+](=O)[O-])c1 | 0.12368 |
MDYKFWYTQPVPKINDEFNESVNEPFISDNKVEDVRKDEYKLPPGYSWYVCDVKDEKDRSEIYTLLTDNYVEDDDNIFRFNYSAEFLLWALTSPNYLKTWHIGVKYDASNKLIGFISAIPTDICIHKRTIKMAEVNFLCVHKTLRSKRLAPVLIKEITRRINLENIWQAIYTAGVYLPKPVSDARYYHRSINVKKLIEIGFSSLNSRLTMSRAIKLYRVEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQFNLYAVFTKEEIAHWFLPIENVIYTYVNEENGKIKDMISFYSLPSQILGNDKYSTLNAAYSFYNVTTTATFKQLMQDAILLAKRNNFDVFNALEVMQNKSVFEDLKFGEGDGSLKYYLYNWKCASFAPAHVGIVLL | O=C(c1oc2c(c1C)c(ccc2)OC1CC[NH2+]CC1)CCc1ccccc1 | 10.2 | 4.9914 | Cc1c(C(=O)CCc2ccccc2)oc2cccc(OC3CC[NH2+]CC3)c12 | -0.971007 |
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | CCCc1c(OCCCOc2ccc3c(c2)ccn3CC(=O)O)ccc2c1onc2C(F)(F)F | 0.152 | 6.818156 | CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12 | 0.200088 |
HAPPTLWSRVTKFGSGWGFWVSPTVFITTTHVVPTGVKEFFGEPLSSIAIHQAGEFTQFRFSKKMRPDLTGMVLEEGCPEGTVCSVLIKRDSGELLPLAVRMGAIASMRIQGRLVHGQSGMLLLGTIPGDCGAPYVHKRGNDWVVCGVHAAATKSGNTVVCAVQA | OC[C@@H]1CCC(=O)NCCCCCc2oc(CC[C@@H](C(=O)N[C@H](C(=O)N1)CC1CCCCC1)NC(=O)OC(C)(C)C)nn2 | 8.6 | 5.065502 | CC(C)(C)OC(=O)N[C@H]1CCc2nnc(o2)CCCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H](CC2CCCCC2)NC1=O | -0.923502 |
MAMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFIDERGESIIVENALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERG | Clc1ccc(cc1)C[C@@]1(CC[N@@H+](CC1)CC1CCCCC1)C(=O)CC(=O)C(=O)O | 0.06 | 7.221849 | O=C(O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CC[NH+](CC2CCCCC2)CC1 | 0.458886 |
EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | COc1ccccc1c1cccc(c1)C(=O)O | 123 | 3.910095 | COc1ccccc1-c1cccc(C(=O)O)c1 | -1.664209 |
EELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQVDLEAFSHFTKIITPAITRVVDFAKKLPMFELPEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLAVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGAHASRFLHMKVECPTELFPPLFLEVFE | OC(=O)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O | 0.00294 | 8.531652 | O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 | 1.298574 |
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPGDED | O=C(c1ncnc(c1)C(=O)NCc1cccnc1)NCc1cccnc1 | 6.6 | 5.180456 | O=C(NCc1cccnc1)c1cc(C(=O)NCc2cccnc2)ncn1 | -0.849807 |
SRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFS | N=C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@@H]([NH2+]1)COc1cc(ccc1Cl)C(=O)O | 0.00082 | 9.086186 | N=C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(C(=O)O)ccc2Cl)[NH2+]1 | 1.654074 |
TSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNWMTATLLVQNANPDCKTILKALGPGATLEEMMTACQGVGGPGHKA | O=CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](CC)C)[NH3+])Cc1ccccc1)CCC(=O)O)CC(=O)O)CC(C)C)CC(C)C)CC(=O)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O | 2 | 5.69897 | CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC=O)[C@@H](C)O | -0.517399 |
DVQLQQSGPELEKPGASVKISCKASGFSLPGHNINWIVQRNGKSLEWIGNIDPYYGGTNFNPKFKGKATLTVDKSSSTLYMHLTSLQSEDSAVYYCARRRDGNYGFTYWGQGTLVTVSAAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKI | O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(=O)O)C(=O)O | 0.6 | 6.221849 | O=C(O)[C@@H]1C[C@]2(C(=O)O)C=C[C@@H](O)[C@@H](C2)O1 | -0.182192 |
NKTVVVTTILESPYVMMKKNHEALEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECG | OC(=O)[C@H](Cn1cc(Br)c(=O)[nH]c1=O)[NH3+] | 0.3 | 6.522879 | [NH3+][C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O | 0.010792 |
MSCCGMAVLLGIAVLLSSNRKAINLRTVGGAFAIQFSLGAFILYVPWGQELLRGFSDAVSNVINYGNDGTSFLFGGLVSGKMFEVFGGGGFIFAFRVLPTLIFFSALISVLYYLGVMQWVIRILGGGLQKALGTSRAESMSAAANIFVGQTEAPLVVRPFVPKMTQSELFAVMCGGLASIAGGVLAGYASMGVKIEYLVAASFMAAPGGLLFAKLMMPETEKPQDKPANVIDAAAGGASAGLQLALNVGAMLIAFIGLIALINGMLGGIGGWFGMPELKLEMLLGWLFAPLAFLIGVPWNEATVAGEFIGLKTVANEFVAYSQFAPYLTEAAPVVLSEKTKAIISFALCGFANLSSIAILLGGLGSLAPKRRGDIARMGVKAVIAGTLSNLMAATIAGFFL | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O | 36 | 4.443697 | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -1.322128 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | S/C(=C\c1c(Cl)ccc(c1Cl)Cl)/C(=O)O | 0.04 | 7.39794 | O=C(O)/C(S)=C/c1c(Cl)ccc(Cl)c1Cl | 0.571775 |
KLKLSDWFNPFKRPEVVTMTKWKAPVVWEGTYNRAVLDNYYAKQKITVGLTVFAVGRYIEHYLEEFLTSANKHFMVGHPVIFYIMVDDVSRMPLIELGPLRSFKVFKIKPEKRWQDISMMRMKTIGEHIVAHIQHEVDFLFCMDVDQVFQDKFGVETLGESVAQLQAWWYKADPNDFTYERRKESAAYIPFGEGDFYYHAAIFGGTPTQVLNITQECFKGILKDKKNDIEAQWHDESHLNKYFLLNKPTKILSPEYCWDYHIGLPADIKLVKMSWQTKEYNVVRNNV | O=C1CCN(C(=O)N1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@](=O)(OP(=O)(O)O)O | 60 | 4.221849 | O=C1CCN([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1 | -1.46435 |
ATQGVFTLPANTRFGVTAFANASGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG | CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O | 2.78 | 5.555955 | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | -0.609083 |
LDFALSLLRRNIRQVQTDQGHFTMLGVRDRLAILPRHSQPGKTIWVEHKLINVLDAVELVDEQGVNLELTLVTLDTNEKFRDVTKFIPETITGASDATLIINTEHMPSMFVPVGDVVQYGFLNLSGKPTHRTMMYNFPTKAGQCGGVVTSVGKIIGIHIGGNGRQGFCAGLKRGYFASE | CCOC(=O)CC[C@H](C[C@@H]1CC[NH2+][C@@H]1O)NC(=O)[C@H](Cc1ccc(cc1)F)CC(=O)[C@H](C(C)C)NC(=O)c1noc(c1)C | 2.06 | 5.686133 | CCOC(=O)CC[C@H](C[C@@H]1CC[NH2+][C@@H]1O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1 | -0.525629 |
TQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMA | COc1cc(cc(c1OC)OC)c1cnc2c(n1)c(ccc2)c1ccc(cc1)S(=O)(=O)NC | 0.042 | 7.376751 | CNS(=O)(=O)c1ccc(-c2cccc3ncc(-c4cc(OC)c(OC)c(OC)c4)nc23)cc1 | 0.558191 |
DDDQVAFSFILDNIVTQKMMAVPDSWPFHHPVNKKFVPDYYKVIVNPMDLETIRKNISKHKYQSRESFLDDVNLILANSVKYNGPESQYTKTAQEIVNVCYQTLTEYDEHLTQLEKDICTAKEAALEEAELESL | C=CCCN1C=C(c2cccc(c2)C(=O)N2CCOCC2)C2=CC=N[C@@H]2C1=O | 0.023 | 7.638272 | C=CCCN1C=C(c2cccc(C(=O)N3CCOCC3)c2)C2=CC=N[C@@H]2C1=O | 0.725847 |
GDTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDAVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQMLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEECGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKVVDGLEKAIYQGPSSPDK | COc1ccc(cc1)[C@H](C1=NN=C(C1)c1sc(nc1C)C)C | 0.86 | 6.065502 | COc1ccc([C@@H](C)C2=NN=C(c3sc(C)nc3C)C2)cc1 | -0.282423 |
VYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKK | O=C1C=CC=C[C@H]2C1=c1cccc(c1=N2)Cl | 0.2 | 6.69897 | O=C1C=CC=C[C@@H]2N=c3c(Cl)cccc3=C12 | 0.12368 |
VPREQLARSRVLVVGDVMLDRYWFGNVDRISPEAPVPVVHVQRQEERLGGAANVARNAVTLGGQAGLLCVVGCDEPGERIVELLGSSGVTPHLERDPALPTTIKLRVLARQQQLLRVDFEAMPTHEVLLAGLARFDVLLPQHDVVLMSDYAKGGLTHVTTMIEKARAAGKAVLVDPKGDDWARYRGASLITPNRAELREVVGQWKSEDDLRARVANLRAELDIDALLLTRSEEGMTLFSAGGELHAPALAVSGAGDTVIATVATMLGAGVPLVDAVVLANRAAGIVVGKTATVDYDELF | COc1cccc(c1c1cnnc(n1)NCc1nc2c(s1)ccc(c2)OCC(=O)O)OC | 0.81 | 6.091515 | COc1cccc(OC)c1-c1cnnc(NCc2nc3cc(OCC(=O)O)ccc3s2)n1 | -0.265747 |
RNFNNLTKGLCTINSWHIYGKDNAVRIGESSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKSRMSICISGPNNNASAVVWYNRRPVAEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPADTRIYYFKEGKILKWESLTGTAKHIEECSCYGERTGITCTCRDNWQGSNRPVIQIDPVAMTHTSQYICSPVLTDNPRPNDPNIGKCNDPYPGNNNNGVKGFSYLDGANTWLGRTISTASRSGYEMLKVPNALTDDRSKPIQGQTIVLNADWSGYSGSFMDYWAEGDCYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWNWPDGAKIEYFL | CCC(O[C@@H]1C[C@H](C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CC | 0.00027 | 9.568636 | CCC(CC)O[C@@H]1C[C@@H](C(=O)O)C[C@H]([NH3+])[C@H]1NC(C)=O | 1.963362 |
AMAGVFTYESEFTSVIPPPKLFKAFVLDADNLIPKIAPQAVKSAEIIEGDGGVGTIKKIHLGEGSEYSYVKHKIDGIDKDNFVYSYSIIEGDAIGDKIEKISYEIKLVASGGGSIIKSTSHYHTKGEVEIKEEHVKAGKERAAGLFKIIENHLLAHPEEYN | Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)O)O | 8.9 | 5.05061 | Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 | -0.933049 |
VHEFAKELDATNISIDKVVGAGEFGEVCSGRLKLPSKKEISVAIKTLKVGYTEKQRRDFLGEASIMGQFDHPNIIRLEGVVTKSKPVMIVTEYMENGSLDSFLRKHDAQFTVIQLVGMLRGIASGMKYLSDMGYVHRDLAARNILINSNLVCKVSDFGLSRVLIPIRWTSPEAIAYRKFTSASDVWSYGIVLWEVMSYGERPYWEMSNQDVIKAVDEGYRLPPPMDCPAALYQLMLDCWQKDRNNRPKFEQIVSILDKLIRNPGSLKIITSNLLL | CCCCN1C2=Nc3c([NH+]2C=C1c1ccccc1C)c(=O)[nH]c(=O)n3C | 0.056 | 7.251812 | CCCCN1C(c2ccccc2C)=C[NH+]2C1=Nc1c2c(=O)[nH]c(=O)n1C | 0.478095 |
PPHGELQYLGQIQHILRGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMAWNPRDLPLMALPPHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKME | SC[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)CCCNC(=N)N)CCC(=O)N)Cc1ccc(cc1)O)CC(C)C)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH3+])CO | 0.151 | 6.821023 | CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O | 0.201926 |
YGSWEIDPKDLTFLKELGFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE | Nc1ncnc2c1c(cn2C1CCCC1)c1ccc(cc1)Oc1ccccc1 | 0.00072 | 9.142668 | Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1 | 1.690283 |
SIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCPT | OCc1cc(ccc1OP(=O)(O)O)C[C@@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C | 0.00025 | 9.60206 | CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)c(CO)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O | 1.98479 |
MKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTAWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYGGSPRANSHGGVCPKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGLAECAPNEDQGGKYVMYPIAVSGDHENNKMFSQCSKQSIYKTIESKAQECFQER | CNc1nc(c(s1)S(=O)(=O)C)[C@H]1CCCN1C(=O)[C@@H]([C@H](C(=O)N[C@@H](c1ccc(cc1)n1cccn1)C)O)O | 0.0004 | 9.39794 | CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(S(C)(=O)=O)s1 | 1.853933 |
EIPLKYGATNEGKRQDPAMQKFRDNRLGAFIHWGLYAIPGGEWNGKVYGGAAEWLKSWAKVPADEWLKLMDQWNPTKFDAKKWAKMAKEMGTKYVKITTKHHEGFCLWPSKYTKYTVANTPYKRDILGELVKAYNDEGIDVHFYFSVMDWSNPDYRYDIKSKEDSIAFSRFLEFTDNQLKELATRYPTVKDFWFDGTWDASVKKNGWWTAHAEQMLKELVPGVAINSRLRADDKGKRHFDSNGRLMGDYESGYERRLPDPVKDLKVTQWDWEACMTIPENQWGYHKDWSLSYVKTPIEVIDRIVHAVSMGGNMVVNFGPQADGDFRPEEKAMATAIGKWMNRYGKAVYACDYAGFEKQDWGYYTRGKNDEVYMVVFNQPYSERLIVKTPKGITVEKATLLTTGEDITVVETTRNEYNVSVPKKNPGEPYVIQLKVRAAK | CC(=O)N[C@H]1C[C@@H](O)[C@@H]([C@@H]([C@@H]1C)O)O | 0.0468 | 7.329754 | CC(=O)N[C@H]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1C | 0.528062 |
PALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAEERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNLSKQIFRVDKNFCLRPMLAPNLANYLRKLDRALPDPIKIFEIGPCYRKESDGKEHLEEFTMLNFCQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVFGDTLDVMHGDLELSSAVVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRAARSGSYYNGISTNL | [NH3+][C@H](C(=O)O)CCCCNC(=O)OC1CCCCCCC1 | 7,800 | 2.107905 | [NH3+][C@@H](CCCCNC(=O)OC1CCCCCCC1)C(=O)O | -2.819555 |
LTFESTSRFAEVDVDGPLKLHYHEAGVGNDQTVVLLHGGGPGAASWTNFSRNIAVLARHFHVLAVDQPGYGHSDKRAEHGQFNRYAAMALKGLFDQLGLGRVPLVGNSLGGGTAVRFALDYPARAGRLVLMGPGGLSINLFAPDPTEGVKRLSKFSVAPTRENLEAFLRVMVYDKNLITPELVDQRFALASTPESLTATRAMGKSFAGADFEAGMMWREVYRLRQPVLLIWGREDRVNPLDGALVALKTIPRAQLHVFGQCGHWVQVEKFDEFNKLTIEFLGGG | OC(=O)c1cc(Cl)c(c(c1)Cl)O | 540 | 3.267606 | O=C(O)c1cc(Cl)c(O)c(Cl)c1 | -2.076095 |
ENPLKRLLVPGEEWEFEVTAFYRGRQVFQQTISCPEGLRLVGSEVGDRTLPGWPVTLPDPGMSLTDRGVMSYVRHVLSCLGGGLALWRAGQWLWAQRLGHCHTYWAVSEELLPNSGHGPDGEVPKDKEGGVFDLGPFIVDLITFTEGSGRSPRYALWFCVGESWPQDQPWTKRLVMVKVVPTCLRALVEMARVGGASSLENTVDLHISNSHPLSLTSDQYKAYLQDLVEGMDFQ | SC[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)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)[C@H](O)C)CO)C)COP(=O)(O)O)[C@H](CC)C)C)CC(C)C)CC(=O)O)CCC(=O)O)Cc1ccccc1)NC(=O)CNC(=O)[C@H](CO)[NH3+] | 104 | 3.982967 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O | -1.617492 |
TTIVALKYPGGVVMAGDRRSTQGNMISGRDVRKVYITDDYTATGIAGTAAVAVEFARLYAVELEHYEKLEGVPLTFAGKINRLAIMVRGNLAAAMQGLLALPLLAGYDIHASDPQSAGRIVSFDAAGGWNIEEEGYQAVGSGSLFAKSSMKKLYSQVTDGDSGLRVAVEALYDAADDDSATGGPDLVRGIFPTAVIIDADGAVDVPESRIAELARAIIESRS | Fc1ccc(c(c1)F)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1noc(c1)C)CC(=O)N1CCCC[C@@H]1C)C | 0.007 | 8.154902 | Cc1cc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2F)no1 | 1.057047 |
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA | Nc1nc(N)nc(n1)N | 35 | 4.455932 | Nc1nc(N)nc(N)n1 | -1.314284 |
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYK | O=C1NC(=O)[C@@H](S1)Cc1ccc(cc1)OCCN(c1ccccn1)C | 0.69 | 6.161151 | CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1 | -0.221105 |
ASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNPGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFRFFLETLFYEYMTDERFKSTDKNVMEYIKHLGVYINNADTYKEEVEKARVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMIDLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVSKNSYRPGDIITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIATLTGAMLYSLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRATLNSKYADINQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKARKPKGFGVRLLTEFVLND | OC(=O)[C@@H](C[P@@](=O)([C@@H](CCc1ccccc1)[NH3+])O)Cc1ccccc1 | 0.013 | 7.886056 | [NH3+][C@H](CCc1ccccc1)[P@@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O | 0.884696 |
EPTYCLCHQVSYGEMIGCDNPDCSIEWFHFACVGLTTKPRGKWFCPRCSQ | NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)NC(=O)[C@@H]([NH3+])C | 3 | 5.522879 | C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O | -0.630287 |
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ | OB(c1cccc(c1)NS(=O)(=O)c1scc(c1)S(=O)(=O)c1ccccc1)O | 0.083 | 7.080922 | O=S(=O)(Nc1cccc(B(O)O)c1)c1cc(S(=O)(=O)c2ccccc2)cs1 | 0.368541 |
HHAPPTLWSRVTKFGSGWGFWVSPTVFITTTHVVPTGVKEFFGEPLSSIAIHQAGEFTQFRFSKKMRPDLTGMVLEEGCPEGTVCSVLIKRDSGELLPLAVRMGAIASMRIQGRLVHGQSGMLLTGANAKGLGTIPGDCGAPYVHKRGNDWVVCGVHAAATKSGNTVVCAVQA | OC[C@@H]1CCC(=O)NCCn2nnc(C[C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)NC(=O)O)c2 | 1.6 | 5.79588 | CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)O)Cc2cn(nn2)CCNC(=O)CC[C@@H](CO)NC1=O | -0.455272 |
LDPGLQPGQFSADEAGAQLFAQSYQSSAEQVLFQSVAASWAHDTNITAENARRQEEAALLSQEFAEAWGQKAKELYEPIWQQFTDPQLRRIIGAVRTLGSANLPLAKRQQYNALLSQMSRIYSTAKVCLPCWSLDPDLTNILASSRSYAMLLFAWEGWHNAAGIPLKPLYEDFTALSNEAYKQDGFTDTGAYWRSWYNSPTFEDDLEHLYQQLEPLYLNLHAFVRRALHRRYGDRYINLRGPIPAHLLGDMWAQSWENIYDMVVPFPDKPNLDVTSTMLQQGWQATHMFRVAEEFFTSLELSPMPPEFWEGSMLEKPADGREVVCHASAWDFYNRKDFRIKQCTRVTMDQLSTVHHEMGHIQYYLQYKDLPVSLRRGANPGFHEAIGDVLALSVSTPEHLHKIGLLDRVTNDTESDINYLLKMALEKIAFLPFGYLVDQWRWGVFSGRTPPSRYNFDWWYLRTKYQGICPPVTRNETHFDAGAKFHVPNVTPYIRYFVSFVLQFQFHEALCKEAGYEGPLHQCDIYRSTKAGAKLRKVLRAGSSRPWQEVLKDMVGLDALDAQPLLKYFQLVTQWLQEQNQQNGEVLGWPEYQWHPPLPDNYPEG | OC(=O)C[C@@H](C(=O)N1CCC[C@H]1[C@@H](C(=O)O)[NH2+][C@H](C(=O)N1CCC[C@H]1C(=O)O)C)[NH3+] | 0.01145 | 7.941195 | C[C@H]([NH2+][C@H](C(=O)O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O | 0.920044 |
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.