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 |
|---|---|---|---|---|---|
VWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIWTLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCL | O[C@H](COc1cccc2c1[C@H]1C=CC=CC1=N2)C[NH2+]C(C)C | 0.000114 | 9.943095 | CC(C)[NH2+]C[C@H](O)COc1cccc2c1[C@H]1C=CC=CC1=N2 | 2.20342 |
EQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | Cc1ccc(cc1)C[C@@H](CNc1nnc(s1)C1=CC2=C(C)N=N[C@@H]2C=C1)[NH3+] | 0.05 | 7.30103 | CC1=C2C=C(c3nnc(NC[C@@H]([NH3+])Cc4ccc(C)cc4)s3)C=C[C@H]2N=N1 | 0.509648 |
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHKFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | COc1cc(ccc1OC)c1cn(C)c(=O)c2c1sc(c2)C(=O)NC1CCS(=O)(=O)CC1 | 0.0501 | 7.300162 | COc1ccc(-c2cn(C)c(=O)c3cc(C(=O)NC4CCS(=O)(=O)CC4)sc23)cc1OC | 0.509092 |
HHMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASRLDLSGWFVAGYSGGDIYHS | Brc1ccc(c(c1)C(=O)N1CCC[C@@H]1Cc1ccccc1Cl)N | 57 | 4.244125 | Nc1ccc(Br)cc1C(=O)N1CCC[C@@H]1Cc1ccccc1Cl | -1.450069 |
DILMTQTPLYLPVSLGDQASISCRSSQTIVHNNGNTYLEWYLQKPGQSPQLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGIYYCFQGSHFPPTFGGGTKLEIKEVQLQQSGPELKKPGETVKISCKATNYAFTDYSMHWVKQAPGGDLKYVGWINTETDEPTFADDFKGRFAFSLDTSTSTAFLQINNLKNEDTATYFCVRDRHDYGEIFTYWGQGTTVTVSS | O=C[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H]1[NH2+]CCC1)CCC(=O)N)CC(C)C | 0.0006 | 9.221848 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC1=CN=C2C=CC=C[C@@H]12)[C@@H](C)O | 1.741044 |
LAMVDNLQGDSGRGYYLEMLIGTPPQKLQILVDTGSSNFAVAGTPHSYIDTYFDTERSSTYRSKGFDVTVKYTQGSWTGFVGEDLVTIPKGFNTSFLVNIATIFESENFFLPGIKWNGILGLAYATLAKPSSSLETFFDSLVTQANIPNVFSMQMCGAGGGSLVLGGIEPSLYKGDIWYTPIKEEWYYQIEILKLEIGGQSLNLDCREYNADKAIVDSGTTLLRLPQKVFDAVVEAVARASDGFWTGSQLACWTNSETPWSYFPKISIYLRDENSSRSFRITILPQLYIQPMMGAGLNYECYRFGISPSTNALVIGATVMEGFYVIFDRAQKRVGFAASPCAEIAGAAVSEISGPFSTEDVASNCVP | CCOc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@@]1(C)NC(=N)OCC1(F)F)F | 0.904 | 6.043831 | CCOc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)NC(=N)OCC3(F)F)c2)nc1 | -0.296315 |
KMDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDKDYALKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLFDYAEHDLWHIIKFHRASKANQLPRGMVKSLLYQILDGIHYLHANWVLHRDLKPANILVMGEGPERGRVKIADMGFARLFNSPLKVTFWYRAPELLLGARHYTKAIDIWAIGCIFAELLTSEPIFHCRQSNPYHHDQLDRIFNVMGFPADKDWEDIKKMPEHSTLMKDFRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLTMDPIKRITSEQAMQDPYFLEDPLPTSDVFAGCQIPYPKREFLTE | O=C1NCC2(O1)CCN(CC2)c1c(Cl)cncc1c1ccc2c(c1)CS(=O)(=O)N2C | 0.0023 | 8.638272 | CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1(=O)=O | 1.366926 |
PEGLEELLSAPPPDLGAQRRHGWNPKDCSENIEVKEGGLYFERRPVAQSTDGARGKRGYSRGLHAWEISWPLEQRGTHAVVGVATALAPLQTDHYAALLGSNSESWGWDIGRGKLYHQSKGPGAPQYPAGTQGEQLEVPERLLVVLDMEEGTLGYAIGGTYLGPAFRGLKGRTLYPAVSAVWGQCQVRIRYLGE | CC[C@@H]([C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@]2(CC3=CN=C4[C@@H]3C=CC=C4)ON2C(=O)CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(=O)N)CC(=O)N)CC(=O)N)C | 0.032 | 7.49485 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@]2(CC3=CN=C4C=CC=C[C@H]34)ON2C(=O)CCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 0.633902 |
QYEEKVRPCIDLIDSLRALGVEQDLALPAIAVIGDQSSGKSSVLEALSGVALPRRCPLVLKLKKLVNEDKWRGKVSYQDYEIEISDASEVEKEINKAQNAIAGEGISHELITLEISSRDVPDLTLIDLPGITRVAVGNQPADIGYKIKTLIKKYIQRQETISLVVVPSNVDIATTEALSMAQEVDPEGDRTIGILTKPDLVDKGTEDKVVDVVRNLVFHLKKGYMIVKCRGQQEIQDQLSLSEALQREKIFFENHPYFRDLLEEGKATVPSLAEKLTSELITHISKSLPLLENQIKETHQRITEELQKYGVKRKFLKERLARLTQARRRLAQFPG | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O | 41 | 4.387216 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 | -1.358337 |
TRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNFLSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLDKSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSYYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEAKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPDLSSDIDTSNFDDLTFPIPKAFVGNQLPFVGFTYYSNRR | O=C(c1ccc(cc1)c1ccncc1)NCc1cccc2c1OCCO2 | 0.28 | 6.552842 | O=C(NCc1cccc2c1OCCO2)c1ccc(-c2ccncc2)cc1 | 0.03 |
EIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREARHAFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASAAVYTIMYSCWHEKADERPTFKILLSNILDVMDEE | OCc1c(cccc1N1CCc2c(C1=O)c(F)cc(c2)C(C#N)(C)C)c1cc(Nc2ccc(cn2)N2CC[NH+](CC2)C)c(=O)n(c1)C | 0.05 | 7.30103 | Cn1cc(-c2cccc(N3CCc4cc(C(C)(C)C#N)cc(F)c4C3=O)c2CO)cc(Nc2ccc(N3CC[NH+](C)CC3)cn2)c1=O | 0.509648 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLAVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | Nc1nc(sc1[C@@H](c1ccccc1)O)Nc1ccc(cc1)S(=O)(=O)N | 0.13 | 6.886056 | Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1[C@H](O)c1ccccc1 | 0.243617 |
MSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVRTT | CC[C@@H]([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)CCC(=O)O)CO)CCCC[NH3+])CCC(=O)N)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H]([NH3+])C)C | 0.43 | 6.366531 | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)[NH3+])C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O | -0.089439 |
LTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLHKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS | OC(=O)c1ccc(cc1)c1nn(c2c1cccc2)C(=O)c1c(Cl)cccc1C(F)(F)F | 0.0061 | 8.21467 | O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc23)cc1 | 1.095363 |
AISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGAAIQKFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSRETNVVLKPGMTFTIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLRKDDTIPAIISHD | N=NC(=O)c1ccc(o1)c1ccccc1Cl | 6.56 | 5.183096 | N=NC(=O)c1ccc(-c2ccccc2Cl)o1 | -0.848115 |
SYNYVVTAQKPTAVNGCVTGHFTSAEDLNLLIAKNTRLEIYVVTAEGLRPVKEVGMYGKIAVMELFRPKGESKDLLFILTAKYNAILEYKQSGESIDIITRAHGNVQDRIGRPSETGIIGIIDPECRMIGLRLYDGLFKVIPLKELKAFNIRLEELHVIDVKFLYGCQAPTICFVYQDPQGRHVKTYEVSLREKEFNKGPWKQENVEAEASMVIAVPEPFGGAIIIGQESITYHNGDKYLAIAPPIIKQSTIVCHNRVDPNGSRYLLGDMEGRLFMLLLLRVELLGETSIAECLTYLDNGVVFVGSRLGDSQLVKLNVDSNEQGSYVVAMETFTNLGPIVDMCVVDLERQGQGQLVTCSGAFKEGSLRIIRNGIGIHEHASIDLPGIKGLWPLRSDPNRETDDTLVLSFVGQTRVLMLNGEEVEETELMGFVDDQQTFFCGNVAHQQLIQITSASVRLVSQEPKALVSEWKEPQAKNISVASCNSSQVVVAVGRALYYLQIHPQELRQISHTEMEHEVACLDITPLGDSNGLSPLCAIGLWTDISARILKLPSFELLHKEMLGGEIIPRSILMTTFESSHYLLCALGDGALFYFGLNIETGLLSDRKKVTLGTQPTVLRTFRSLSTTNVFACSDRPTVIYSSNHKLVFSNVNLKEVNYMCPLNSDGYPDSLALANNSTLTIGTIDEIQKLHIRTVPLYESPRKICYQEVSQCFGVLSSRIEVQDTSGGTTALRPSASTQALSSSVSSSKLFEEVEVHNLLIIDQHTFEVLHAHQFLQNEYALSLVSCKLGKDPNTYFIVGTAMVYPEEAEPKQGRIVVFQYSDGKLQTVAEKEVKGAVYSMVEFNGKLLASINSTVRLYEWTTEKELRTECNHYNNIMALYLKTKGDFILVGDLMRSVLLLAYKPMEGNFEEIARDFNPNWMSAVEILDDDNFLGAENAFNLFVQKTTDEERQHLQEVGLFHLGEFVNVFCHGSLVMTPTQGSVLFGTVNGMIGLVTSLSESWYNLLLDMQNRLNKVIKSVGKIEHSFWRSFHTERKTEPATGFIDGDLIESFLDISRPKMQEVVANLQKREATADDLIKVVEELTRIH | O=C1CC[C@@H](C(=O)N1)N1C(=O)c2c(C1=O)cccc2 | 0.2492 | 6.603452 | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 0.062445 |
YSYTEKKRIRKDFGKRPQVLDVPYLLSIQLDSFQKFIEQDPEGQYGLEAAFRSVFPIQSYSGNSELQYVSYRLGEPVFDVQECQIRGVTYSAPLRVKLRLVIYEREAPEGTVKDIKEQEVYMGEIPLMTDNGTFVINGTERVIVSQLHRSPGVFFDSDKGKTHSSGKVLYNARIIPYRGSWLDFEFDPKDNLFVRIDRRRKLPATIILRALNYTTEQILDLFFEKVIFEIRDNKLQMELVPERLRGETASFDIEANGKVYVEKGRRITARHIRQLEKDDVKLIEVPVEYIAGKVVAKDYIDESTGELICAANMELSLDLLAKLSQSGHKRIETLFTNDLDHGPYISETLRVDPTNDRLSALVEIYRMMRPGEPPTREAAESLFENLFFSEDRYDLSAVGRMKFNRSLLREEIEGSGILSKDDIIDVMKKLIDIRNGKGEVDDIDHLGNRRIRSVGEMAENQFRVGLVRVERAVKERLSLGDLDTLMPQDMINAKPISAAVKEFFGSSQLSQFMVQNNPLSEITHKRRISALGPGGLTRERAGFEVRDVHPTHYGRVCPIETPEGPNIGLINSLSVYAQTNEYGFLETPYRKVTDGVVTDEIHYLSAIEEGNYVIAQANSNLDEEGHFVEDLVTCRSKGESSLFSRDQVDYMDVSTQQVVSVGASLIPFLEHDDANRALMGANMQRQAVPTLRADKPLVGTGMERAVAVDSGVTAVAKRGGVVQYVDASRIVIKVNEDEMYPGEAGIDIYNLTKYTRSNQNTCINQMPCVSLGEPVERGDVLADGPSTDLGELALGQNMRVAFMPWNGYNFEDSILVSERVVQEDRFTTIHIQELACVSRDTKLGPEEITADIPNVGEAALSKLDESGIVYIGAEVTGGDILVGKVTPKGETQLTPEEKLLRAIFGEKASDVKDSSLRVPNGVSGTVIDVQVFTRDGVEKDKRALEIEEMQLKQAKKDLSEELQILEAGLFSRIRAVLVAGGVEAEKLDKLPRDRWLELGLTDEEKQNQLEQLAEQYDELKHEFEKKLEAKRRKITQGDDLAPGVLKIVKVYLAVKRRIQPGDKMAGRHGNKGVISKINPIEDMPYDENGTPVDIVLNPLGVPSRMNIGQILETHLGMAAKGIGDKINAMLKQQQEVAKLREFIQRAYDLGADVRQKVDLSTFSDEEVMRLAENLRKGMPIATPVFDGAKEAEIKELLKLGDLPTSGQIRLYDGRTGEQFERPVTVGYMYMLKLNHLVDDKMHARSTGSYSLVTQQPLGGKAQFGGQRFGEMEVWALEAYGAAYTLQEMLTVKSDDVNGRTKMYKNIVDGNHQMEPGMPESFNVLLKEIRSLGINIELEDE | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CC[N@H+](CC4)C)c(c(c2c(c3C)O)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C | 398 | 3.400117 | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | -1.991145 |
SGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIET | O=C[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(=O)O)CCC(=O)O)CC(=O)O | 0.0013 | 8.886057 | CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C | 1.525775 |
FEDNFARFVCKNNGVLFENQLLQIGLKSEFRQNLGRMFIFYGNKTSTQFLNFTPTLICADDLQTNLNLQTKPVDPTVDGGAQVQQVVNIECISDFTEAPVLNIQFRYGGTFQNVSVKLPITLNKFFQPTEMASQDFFQRWKQLSNPQQEVQNIFKAKHPMDTEITKAKIIGFGSALLEEVDPNPANFVGAGIIHTKTTQIGCLLRLEPNLQAQMYRLTLRTSKDTVSQRLCELLSEQF | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CC1=CN=C2[C@H]1C=CC=C2)[C@H](O)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1[NH2+]CCC1)CC(=O)N)CC(=O)N)C)CC(=O)O)Cc1ccccc1 | 5 | 5.30103 | C[C@H](NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O | -0.77251 |
SRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFS | Fc1ccc(cc1)C(=O)C[NH2+][C@@H](CCc1ccc(cc1)C(=O)N)C | 0.084 | 7.075721 | C[C@H](CCc1ccc(C(N)=O)cc1)[NH2+]CC(=O)c1ccc(F)cc1 | 0.365207 |
EDWDLVQTLGGEVQLAVNRVTEEAVAVKIVDMKNIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLK | CCCC[C@@H](C(=O)N1CCC[C@@]2(C1)CCC[NH2+]C2)Sc1[nH]c2ccccc2c(=O)[n+]1c1cccc(c1)Cl | 1.3 | 5.886056 | CCCC[C@H](Sc1[nH]c2ccccc2c(=O)[n+]1-c1cccc(Cl)c1)C(=O)N1CCC[C@]2(CCC[NH2+]C2)C1 | -0.397462 |
MEKYNPHAIEAKWQRFWEEKGFMKAKDLPGKQYVLVMFPYPSGDLHMGHLKNYTMGDVLARFRRMQGYEVLHPMGWDAFGLPAENAALKFGVHPKDWTYANIRQAKESLRLMGILYDWDREVTTCEPEYYRWNQWIFLKMWEKGLAYRAKGLVNWCPKCQTVLANEQVVEGRCWRHEDTPVEKRELEQWYLRITAYAERLLKDLEGLNWPEKVKAMQRAWIGRSEGAEILFPVEGKEVRIPVFTTRPDTLFGATFLVLAPEHPLTLELAAPEKREEVLAYVEAAKRKTEIERQAEGREKTGVFLGAYALNPATGERIPIWTADYVLFGYGTGAIMAVPAHDQRDYEFARKFGLPIKKVIERPGEPLPEPLERAYEEPGIMVNSGPFDGTESEEGKRKVIAWLEEKGLGKGRVTYRLRDWLISRQRYWGTPIPMVHCEACGVVPVPEEELPVLLPDLKDVEDIRPKGKSPLEAHPEFYETTCPKCGGPAKRDTDTMDTFFDSSWYYLRYTDPHNDRLPFDPEKANAWMPVDQYIGGVEHAVLHLLYSRFFTKFLHDLGMVKVEEPFQGLFTQGMVLAWTDFGPVEVEGSVVRLPEPTRIRLEIPESALSLEDVRKMGAELRPHEDGTLHLWKPAVMSKSKGNGVMVGPFVKEQGADIARITILFAAPPENEMVWTEEGVQGAWRFLNRIYRRVAEDREALLETSGVFQAEALEGKDRELYGKLHETLKKVTEDLEALRFNTAIAALMEFLNALYEYRKDRPVTPVYRTAIRYYLQMLFPFAPHLAEELWHWFWPDSLFEAGWPELDEKALE | OCc1cc(F)ccc1B1O[C@@H]2[C@H](O1)[C@H](O[C@H]2n1cnc2c1ncnc2N)COP(=O)(O)O | 2.1 | 5.677781 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2OB(c3ccc(F)cc3CO)O[C@H]21 | -0.530983 |
PASEQETLVRPKPLLLKLLKSVGQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV | CC[C@H](Oc1cc2c(cc1OC)CC(=O)N([C@H]2c1ccc(cc1)Cl)c1ccc(cc1)N(Cc1ccncc1)C)C | 0.008 | 8.09691 | CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccncc3)cc1)[C@H]2c1ccc(Cl)cc1 | 1.01987 |
DDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL | Cc1ncn(n1)c1nc2n(cc1C)ncc2C(=O)N[C@H](C(O)(C)C)c1ccc(cc1)OC(F)(F)F | 0.00051 | 9.29243 | Cc1ncn(-c2nc3c(C(=O)N[C@@H](c4ccc(OC(F)(F)F)cc4)C(C)(C)O)cnn3cc2C)n1 | 1.786292 |
MDKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKNVVGARRSSWRVVSSIEQMAREYREKIETELRDICNDVLSLLEKFLIPNASQAESKVFYLKMKGDYYRYLAEVADKKGIVDQSQQAYQEAFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAELDTLSEESYKDSTLIMQLLRDNLTLWTS | OC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CC(C)C)Cc1ccc(cc1)O)CC1=NC=NC1)COP(=O)(O)O)CC(C)C)C | 0.416 | 6.380907 | CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)CO | -0.080224 |
DMPVERILEAELAVEDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP | CCCOc1ccc(cc1c1cc(/C=C/C(=O)O)ccc1O)CC=C | 48.5 | 4.314258 | C=CCc1ccc(OCCC)c(-c2cc(/C=C/C(=O)O)ccc2O)c1 | -1.405108 |
ERFSPRYIELAVVADHGIFTKYNSNLNTIRTRVHEMLNTVNGFYRSVDVHAPLANLEVWSKQDLIKVQKDSSKTLKSFGEWRERDLLPRISHDHAQLLTAVVFDGNTIGRAYTGGMCDPRHSVGVVRDHSKNNLWVAVTMAHELGHNLGIHHDTGSCSCGAKSCIMASVLSKVLSYEFSDCSQNQYETYLTNHNPQCILNKP | ONC(=O)[C@H]([C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)NC)CC(C)C)CNC(=O)c1nccs1 | 22.200001 | 4.653647 | CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CNC(=O)c1nccs1)C(=O)NO)C(C)(C)C | -1.187533 |
QTGYLTIGGQRYQAEINDLENLGEMGQVWKMRFRKTGHVIAVKQMRRSGNKEENKRILMDLDVVLKSHDCPYIVQCFGTFITNTDVFIAMELMGTCAEKLKKRMQGPIPERILGKMTVAIVKALYYLKEKHGVIHRDVKPSNILLDERGQIKLCDFAYMAPERIDRADVWSLGISLVELATGQFPYKKCKTDFEVLTKVLQEEPPLLPGHMGFSGDFQSFVKDCLTKDHRKRPKYNKLLEHSFIKRYETLEVDVASWFKDVMAKT | CCC(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1nnn(c1)c1ccc(cc1)C(=O)C | 0.01 | 8 | CCC(=O)N1CCC[C@@H](n2nc(-c3cn(-c4ccc(C(C)=O)cc4)nn3)c3c(N)ncnc32)C1 | 0.957743 |
LPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE | CCCNc1nc(nc(c1C)Cl)C1CC1 | 0.88 | 6.055517 | CCCNc1nc(C2CC2)nc(Cl)c1C | -0.288824 |
LPAPDDTGLQAVLHTALSQGAPGAMVRVDDNGTIHQLSEGVADRATGRAITTTDRFRVGSVTKSFSAVVLLQLVDEGKLDLDASVNTYLPGLLPDDRITVRQVMSHRSGLYDYTNDMFAQTVPGFESVRNKVFSYQDLITLSLKHGVTNAPGAAYSYSNTNFVVAGMLIEKLTGHSVATEYQNRIFTPLNLTDTFYVHPDTVIPGTHANGYLTPDEAGGALVDSTEQTVSWAQSAGAVISSTQDLDTFFSALMSGQLMSAAQLAQMQQWTTVNSTQGYGLGLRRRDLSCGISVYGHTGTVQGYYTYAFASKDGKRSVTALANTSNNVNVLNTMARTLESAFCGKP | [NH3+]CC(=O)N[C@H](C(=O)O)CCCCC(=O)N[C@@H]([P@@H](=O)O)C | 170 | 3.769551 | C[C@@H](NC(=O)CCCC[C@H](NC(=O)C[NH3+])C(=O)O)[P@@H](=O)O | -1.754309 |
PGTVDKKMVEKCWKLMDKVVRLCQNPKLALKNSPPYILDLLPDTYQHLRTILSRYEGKMETLGENEYFRVFMENLMKKTKQTISLFKEGKERMYEENSQPRRNLTKLSLIFSHMLAELKGIFPSGLFQGDTFRITKADAAEFWRKAFGEKTIVPWKSFRQALHEVHPISSGLEAMALKSTIDLTCNDYISVFEFDIFTRLFQPWSSLLRNWNSLAVTHPGYMAFLTYDEVKARLQKFIHKPGSYIFRLSCTRLGQWAIGYVTADGNILQTIPHNKPLFQALIDGFREGFYLFPDGRNQNPDLTG | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@H](O)C)CC(=O)O)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])Cc1ccccc1)CC(C)C)CCC(=O)N)CCCNC(=N)N)Cc1ccc(cc1)OP(=O)(O)O | 0.88 | 6.055517 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O | -0.288824 |
MTNTLTTDQLQELLQIQKEFDDRIPTLNLGDSKIAYVVEFFEWFNTLETFKNWKKKPGKPLDVQLDELADILAFGLSIANQQGFEEYDRDLFFESFDEEYFLDFPYLRNQDMIYDMMSEFYDDDLTSIRRLVIVFKIAEQLYTIDQLIDAYKKKMKRNHE | O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(N[P@@](=O)(OP(=O)(O)O)O)O)n1ccc(=O)[nH]c1=O | 13.9 | 4.856985 | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)N[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1 | -1.057178 |
GTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYF | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CCC(=O)N)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)[NH3+])CCCNC(=N)N)CCC | 0.349 | 6.457175 | CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O | -0.03133 |
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | CC(C[C@@H]([C@H](CC(=O)N[C@H](C(=O)N)CC(C)C)O)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=NC=NC1)NC(=O)OC(C)(C)C)C | 0.04 | 7.39794 | CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=NC=NC1)NC(=O)OC(C)(C)C)C(N)=O | 0.571775 |
DEDLRFCYDILQAVSRSFAVVIMELDEEMRDAVCIFYLVLRALDTVEDDMSIPVEFKLRELPKFHEHLHDTTWCMSGVGVGRERELLERYTHVTRAYSRLGKAYQDVISGICERMANGMCDFLTRKVETKADYDLYCHYVAGLVGHGLTLLYVSSGLEDVRLADDLTNANHMGLFLQKTNIIRDFYEDICEVPPRVFWPREIWEKYTDDLHAFKDELHEAKAVECLNAMVADALVHVPHVVEYLASLRDPSVFTFSAIPQVMAMATLSLVFNNKDVFHTKVKTTRGATARIFHYSTELQATLQMLKTYTLRLAARMNAQDACYDRIEHLVNDAIRAMESHQ | CCCCCCCCCCN1C=C[NH+](C1)CC(P(=O)(O)O)(P(=O)(O)O)O | 0.018 | 7.744728 | CCCCCCCCCCN1C=C[NH+](CC(O)(P(=O)(O)O)P(=O)(O)O)C1 | 0.794093 |
DELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV | OC(=O)C1=C(CCCOc2cccc3c2cccc3)C2=CC=C[C@@H](C2=N1)c1c(C)n[nH]c1C | 0.08 | 7.09691 | Cc1n[nH]c(C)c1[C@H]1C=CC=C2C1=NC(C(=O)O)=C2CCCOc1cccc2ccccc12 | 0.378791 |
APQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGETFQVEVPGSQHIDSQKKAIERMKDTLRITYLTETKIDKLCVWNNKTPNSIAAISMKN | OC[C@H]1O[C@H](Oc2ccc3c(c2)c(=O)n([nH]c3=O)CCc2ccccc2)[C@@H]([C@H]([C@H]1O)O)O | 1,200 | 2.920819 | O=c1[nH]n(CCc2ccccc2)c(=O)c2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12 | -2.298413 |
EDWDLVQTLGEVQLAVNRVTEEAVAVKIVDMNIKKEICINKMLNHENVVKFYGHRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLK | N1=C[C@H](C=N1)c1ncc2n(c1)c(cn2)c1ccn[nH]1 | 1.5 | 5.823909 | C1=NN=CC1c1cn2c(-c3ccn[nH]3)cnc2cn1 | -0.437303 |
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ | CC(C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CCC(=O)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CNC(=O)C(C)(C)C)C | 0.038 | 7.420217 | CC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1 | 0.586056 |
PKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK | ONC(=O)[C@H](c1ccc(cc1)Br)NC(=O)OC(C)(C)C | 0.027 | 7.568636 | CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(Br)cc1 | 0.681205 |
MQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQQ | O=CN([C@H](C1=c2ccc(cc2=N[C@H]1C(=O)O)Cl)C(=O)NC(C)(C)C)Cc1cc(F)c(c(c1)F)F | 7 | 5.154902 | CC(C)(C)NC(=O)[C@@H](C1=c2ccc(Cl)cc2=N[C@H]1C(=O)O)N(C=O)Cc1cc(F)c(F)c(F)c1 | -0.866189 |
RPTFYRQELNKTIWEVPERYQNLSPVGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | C[N@@H+]1CC[N@@H+](CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C | 34 | 4.468521 | Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | -1.306214 |
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLV | N#CCCc1cccc(c1)Oc1c(CC)c(C)nc(c1I)O | 0.0008 | 9.09691 | CCc1c(C)nc(O)c(I)c1Oc1cccc(CCC#N)c1 | 1.660949 |
PTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQSIVTHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMA | CCc1cc(O)ccc1C1=CC=C2C(=NN=C2C(=O)Nc2ccc(nc2)C)C1 | 0.0588 | 7.230623 | CCc1cc(O)ccc1C1=CC=C2C(=NN=C2C(=O)Nc2ccc(C)nc2)C1 | 0.464511 |
ELPEDPRWELPRDRLVLGKPLGQVVLAEAIGLPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLADIHHIDYYKKTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTS | COc1cc(OC)cc(c1)c1cc2cnc(nc2nc1NC(=O)NC(C)(C)C)NCCCC[NH+](CC)CC | 0.0452 | 7.344862 | CC[NH+](CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1 | 0.537747 |
DIDLSSLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVTEDEEEEIKLEINMLKKYSHHRNIATYYGAFIKKSPPDDQLWLVMEFCGAGSITDLVKNTKGNTLKEDWIAYISREILRGLAHLHIHHVIHRDIKGQNVLLTENAEVKLVDFGVSANTFIGTPYWMAPEVIACDENPDATYDYRSDLWSCGITAIEMAEGAPPLCDMHPMRALFLIPRNPPPRLKSKKWSKKFFSFIEGCLVKNYMQRPSTEQLLKHPFIRDQPNERQVRIQLKDHIDRTRK | n1ccc(cc1)Nc1ncnn2c1cc(c2)C1=CN=NC1 | 0.01 | 8 | C1=C(c2cc3c(Nc4ccncc4)ncnn3c2)CN=N1 | 0.957743 |
SHEVEKSGLLNMTKIAQGGRKLRKNWGPSWVVLTGNSLVFYREPRPESSVDLRGAALAHGRHLSSRRNVLHIRTIPGHEFLLQSDHETELRAWHRALRTVIERLVRW | O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)O | 0.1 | 7 | O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O | 0.316664 |
MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRTMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHTYYLEKANKIKSEETHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRGLWDSFRQSERAAAE | O=C(c1ccccc1)/C=C(/C(=O)O)\O | 21.299999 | 4.67162 | O=C(O)/C(O)=C/C(=O)c1ccccc1 | -1.176011 |
HMFSLITWNIDGLDLNNLSERARGVCSYLALYSPDVIFLQEVIPPYYSYLKKRSSNYEIITGHEEGYFTAIMLKKSRVKLKSQEIIPFPSTKMMRNLLCVHVNVSGNELCLMTSHLESTRGHAAERMNQLKMVLKKMQEAVIFAGDTNLRDREVTRSGGLPNNIVDVWEFLGKPKHCQYTWDTQMNSNLGITAACKLRFDRIFFRIIPRSLDLLGLEKLDCGRFPSDHWGLLCNLD | N#Cc1ccc2c(c1)n(c1cccc(c1)c1[nH]nnn1)c1-c(c2)c(=O)[nH]c(=O)n1 | 0.019 | 7.721246 | N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(-c4nnn[nH]4)c3)c2c1 | 0.77904 |
MEIVEYPDPILRAKNKRIDIFDENLKNLVDAMFDVMYKTDGIGLSAPQVGLNVQLMVFNPAGEPGEGKEIVLVNPKIKKYSDKLVPFDEGCLSFPGIYAEVVRPQSVKIDARDITGERFSISLSRLPARIFQHEYDHLEGVLFFDRMTDQVLDSIREELEALEKKYEEKTGLPSPERVEAR | O=CN(C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O | 0.4 | 6.39794 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CN(O)C=O | -0.069304 |
KYFMSSVRRMPLNRAKALCSELQGTVATPRNAEENRAIQNVAKDVAFLGITDQRTENVFEDLTGNRVRYTNWNEGEPNNVGSGENCVVLLTNGKWNDVPCSDSFLVVCEFS | CO[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O | 8,800 | 2.055517 | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | -2.85314 |
TDGLWAALTEAAASVEKLLATLPEHGARSSAERAEIAAAHDAARALRVRFLDTHADAVYDRLTDHRRVHLRLAELVEAAATAFPGLVPTQQQLAVERSLPQAAKEGHEIDQGIFLRAVLRSPLAGPHLLDAMLRPTPRALELLPEFVRTGEVEMEAVHLERRDGVARLTMCRDDRLNAEDGQQVDDMETAVDLALLDPGVRVGLLRGGVMSHPRYRGKRVFSAGINLKYLSQGGISLVDFLMRRELGYIHKLVRGVLTNDDRPGWWHSPRIEKPWVAAVDGFAIGGGAQLLLVFDRVLASSDAYFSLPAAKEGIIPGAANLRLGRFAGPRVSRQVILEGRRIWAKEPEARLLVDEVVEPDELDAAIERSLTRLDGDAVLANRRMLNLADESPDGFRAYMAEFALMQALRLYGHDVIDKVGRFG | O=C(NCCNC(=O)Cc1cc(O)cc(c1)O)CCNC(=O)[C@@H](C(CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O | 2.7 | 5.568636 | CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)Cc1cc(O)cc(O)c1 | -0.600953 |
KWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKEMRDEGAHIIDIGGSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRMAKMMDAMIGK | OC(=O)[C@@H](C1=NN(C)C2=NC(=N)NC(=O)[C@H]2C1=O)C | 19.799999 | 4.703335 | C[C@@H](C(=O)O)C1=NN(C)C2=NC(=N)NC(=O)[C@H]2C1=O | -1.15568 |
SHRYVETMLVADQSMAEFHGSGLKHYLLTLFSVAARLYKHPSIRNSVSLVVVKILVIHDEQKGPEVTSNAALTLRNFCNWQKQHNPPSDRDAEHYDTAILFTRQDLCGSQTCDTLGMADVGTVCDPSRSCSVIEDDGLQAAFTTAHELGHVFNMPHDDAKQCASLNSHMMASMLSNLDHSQPWSPCSAYMITSFLDNGHGECLMDKPQNPIQLPGDLPGTSYDANRQCQFTFGEDSKHCPTCSTLWCTGLVCQTKHFPWADGTSCGEGKWCINGKCVNKLVP | O=CN([C@](CS(=O)(=O)N1CC[C@H](CC1)OCc1ccc(cc1Cl)Cl)(C[C@@H](c1ncc(cn1)F)C)C)O | 0.0035 | 8.455932 | C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(OCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1 | 1.250031 |
EMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHYVATRWYRAPEIMLNYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS | c1cnc2=CCN=c2n1 | 343 | 3.464706 | C1=c2nccnc2=NC1 | -1.949739 |
GSNVNHLIKVTDQSITEGYDDSDGIIKAHDAENLIYDVTFEVDDKVKSGDTMTVNIDKNTVPSDLTDSFAIPKIKDNSGEIIATGTYDNTNKQITYTFTDYVDKYENIKAHLKLTSYIDKSKVPNNNTKLDVEYKTALSSVNKTITVEYQKPNENRTANLQSMFTNIDTKNHTVEQTIYINPLRYSAKETNVNISGNGDEGSTIIDDSTIIKVYKVGDNQNLPDSNRIYDYSEYEDVTNDDYAQLGNNNDVNINFGNIDSPYIIKVISKYDPNKDDYTTIQQTVTMQTTINEYTGEFRTASYDNTIAFSTSSGQGQGDLPP | [NH3+]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)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CCCNC(=N)N)CC1=NC=NC1)CCCNC(=N)N)C)CO)Cc1ccccc1)Cc1ccccc1)C | 0.379 | 6.421361 | C[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O | -0.054289 |
DVQLVESGGGLVQPGGSRKLSCAASGFTFMRFGMHWVRQAPEKGLEWVAYISSGSSTIYYADTVKGRFTISRDNPKNTLFLQMTSLRSEDTALYYCARSGGIERYDGTYYVMDYWGQGTSVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSPRPSETVTCNVAHPASSTKVDKKIVPRD | CSCC[C@@H](C(=O)N[C@H](C(=O)N[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)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)CCCC[NH3+])CC1=CN=C2[C@H]1C=CC=C2)CCCNC(=N)N)CC(C)C)CO)[NH3+] | 0.005 | 8.30103 | CSCC[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O | 1.150727 |
RMSMVVSGLTPEEFMLVYKFARKHHITLTNLITEETTHVVMKTDAEFVCERTLKYFLGIAGGKWVVSYFWVTQSIKERKMLNEHDFEVRGDVVNGRNHQGPKRARESQDRKIFRGLEICCYGPFTNMPTDQLEWMVQLCGASVVKELSSFTLGTGVHPIVVVQPDAWTEDNGFHAIGQMCEAPVVTREWVLDSVALYQCQELDTYLIPQIP | OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)C)Cc1ccccc1)C(C)C)COP(=O)(O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCC[NH2+]1)CCCNC(=N)N | 3.7 | 5.431798 | CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C | -0.688677 |
AEQVTKSVLFVCLGNICRSPIAEAVFRKLVTDQNISDNWVIDSGAVSDWNVGRSPDPRAVSCLRNHGINTAHKARQVTKEDFVTFDYILCMDESNLRDLNRKSNQVKNCRAKIELLGSYDPQKQLIIEDPYYGNDADFETVYQQCVRCCRAFLEKVR | OCC[N@@H+]1CC[N@H+](CC1)CCS(=O)(=O)O | 1,800 | 2.744728 | O=S(=O)(O)CC[NH+]1CC[NH+](CCO)CC1 | -2.411301 |
HHHMLHLLEQIRAYCETCWEWQEAHNPMPAPVEHQICPAVCVLMKLSFDEEHRHAMNELGGLQAIAELLQVDCEMYGLTNDHYSITLRRYAGMALTNLTFGDVANKATLCSMKGCMRALVAQLKSESEDLQQVIASVLRNLSWRADVNSKKTLREVGSVKALMECALEVKKESTLKSVLSALWNLSAHCTENKADICAVDGALAFLVGTLTYRSQTNTLAIIESGGGILRNVSSLIATNEDHRQILRENNCLQTLLQHLKSHSLTIVSNACGTLWNLSARNPKDQEALWDMGAVSMLKNLIHSKHKMIAMGSAAALRNLMANRPAKYKDAN | O=C(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)CCC(=O)O)Cc1ccc(cc1)O)CC1CCCC1)C)CCC(=O)O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)C | 0.036 | 7.443697 | C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O | 0.601109 |
CQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT | [NH3+]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)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CC(C)C)CC(C)C)CC(=O)O)CC1=CN=C2[C@H]1C=CC=C2)CC(C)C)CC(C)C | 1.8 | 5.744728 | CC(C)C[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)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](C(=O)O)[C@@H](C)O | -0.488065 |
ETSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGAGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL | O=C(C1=C[C@H](C=C2C1=NC=N2)C(F)(F)F)Nc1cccc(c1)c1n[nH]nn1 | 1.23 | 5.910095 | O=C(Nc1cccc(-c2nn[nH]n2)c1)C1=C[C@@H](C(F)(F)F)C=C2N=CN=C21 | -0.382051 |
SVECPFCDEVSKYEKLAKIGQGTFGEVFKARHRKTGQKVALKKVLMENEKEGFPITALREIKILQLLKHENVVNLIEICRTSIYLVFDFCEHDLAGLLSNVLVKFTLSEIKRVMQMLLNGLYYIHRNKILHRDMKAANVLITRDGVLKLADFGLARAFSLAPNRYTNRVVTLWYRPPELLLGERDYGPPIDLWGAGCIMAEMWTRSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNYELYEKLELVKVKDRLKAYVRDPYALDLIDKLLVLDPAQRIDSDDALNHDFFWSDPMPSDLKG | C[N@H+]1CC[C@@H]([C@@H](C1)O)c1c(O)cc(c2c1oc(cc2=O)c1ccccc1Cl)O | 0.0064 | 8.19382 | C[N@H+]1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1 | 1.081997 |
RGSHMTPKDDEFYQQWQLKYPKLILREASSVSEELHKEVQEAFLTLHKHGCLFRDLVRIQGKDLLTPVSRILIGNPGCTYKYLNTRLFTVPWPVKGSNIKHTEAEIAAACETFLKLNDYLQIETIQALEELAAKEKADEVDIKSRAAYNVTLLNFMDPQKMPYLKEEPYFGMGKMAVSWHHDENLVDRSAVAVYSYSCELEGRDPDIWHVGFKISWDIETPGLAIPLHQGDCYFMLDDLNATHQHCVLAGSQPRFSSTHRVAECSTGTLDYILQRCQLALQNVCDDVDNDDVSLKSFEPAVLKQGEEIHNEVEFEWLRQFWFQGNRYRKCTDWWCQPMAQLEALWKKMEGVTNAVLHEVKREGLPVEQRNEILTAILASLTARQNLRREWHARCQSRIARTLPADQKPECRPYWEKDDASMPLPFDLTDIVSELRGQLLEA | OC(=O)c1ccnc(c1)C(=O)O | 8.3 | 5.080922 | O=C(O)c1ccnc(C(=O)O)c1 | -0.913617 |
ALLEIIHYPSKILRTISKEVVSFDAKLHQQLDDMYETMIASEGIGLAAIQVGLPLRMLIINLPQEDGVQHKEDCLEIINPKFIETGGSMMYKEGCLSVPGFYEEVERFEKVKIEYQNRFAEVKVLEASELLAVAIQHEIDHLNGVLFVDKLSILKRKKFEKELKEL | O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(cc1)O | 10.8 | 4.966576 | O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 | -0.986921 |
GVPDFVLLNQITENAFIENLTMRHKSDNIYTYIGDVVISTNPFKNLNIYKESDIKAYNGRYKYEMPPHMYALANDAYRSMRQSQENQCVIISGESGAGKTEASKKIMQFLTFVSSNQSPNGERISKMLLDSNPLLEAFGNAKTLRNDNSSRFGKYMEMQFNAVGSPIGGKITNYLLEKSRVVGRTQGERSFHIFYQMLKGLSQSKLDELGLTPNAPAYEYLKKSGCFDVSTIDDSGEFKIIVKAMETLGLKESDQNSIWRILAAILHIGNITFAEAAEQTTVKVSDTKSLAAAASCLKTDQQSLSIALCYRSVISVPMDCNQAAYSRDALAKALYERLFNWLVSKINTIINCTTEKGPVIGILDIYGFEVFQNNSFEQLNINFCNEKLQQLFIELTLKSEQEEYVREGIEWKNIEYFNNKPICELIEKKPIGLISLLDEACLIAKSTDQTFLDSICKQFEKNPHLQSYVVSKDRSIGDTCFRLKHYAGDVTYDVRGFLDKNKDTLFGDLISSMQSSSDPLVQGLFPETAGSQFRNAMNALITTLLACSPHYVRCIKSNDNKQAGVIDEDRVRHQVRYLGLLENVRVRRAGFAGRIEYTRFYNRYKMLCKKKQATELILQQHNIDKEEIRMGKTKVFIRNPTTLFYFEEKR | O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 7.1 | 5.148742 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.870139 |
YPVLIKILIGLILGAIVGLILGHYGYAHAVHTYVKPFGDLFVRLLKMLVMPIVFASLVVGAASISPARLGRVGVKIVVYYLLTSAFAVTLGIIMARLFNPGAGIHLAVGGQQFPPLVHILLDIVPTNPFGALANGQVLPTIFFAIILGIAITYLMNSENEKVRKSAETLLDAINGLAEAMYKIVNGVMQYAPIGVFALIAYVMAEQGVHVVGELAKVTAAVYVGLTLQILLVYFVLLKIYGIDPISFIKHAKDAMLTAFVTRSSSGTLPVTMRVAKEMGISEGIYSFTLPLGATINMDGTALYQGVCTFFIANALGSHLTVGQQLTIVLTAVLASIGTAGVPGAGAIMLAMVLHSVGLPLTDPNVAAAYAMILGIDAILDMGRTMVNVTGDLTGTAIVAKTE | OC(=O)C[C@@H](C(=O)O)[NH3+] | 0.002 | 8.69897 | [NH3+][C@@H](CC(=O)O)C(=O)O | 1.405838 |
ASFVQIKFDDLQFFENCGGGSFGSVYRAKWISQDKEVAVKKLLKIEKEAEILSVLSHRNIIQFYGVILEPPNYGIVTEYASLGSLYDYINSNRSEEMDMDHIMTWATDVAKGMHYLHMEAPVKVIHRDLKSRNVVIAADGVLKICDFGASRFHNHTGTFPWMAPEVIQSLPVSETCDTYSYGVVLWEMLTREVPFKGLEGLQVAWLVVEKNERLTIPSSCPRSFAELLHQCWEADAKKRPSFKQIISILESMSNDTSLPDKCNSFLHNKAEWRCEIEATLERLKKLER | CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)C1=C2CC(=CN=C2N=C1)c1ccc(cc1)Cl)F | 0.029 | 7.537602 | CCCS(=O)(=O)Nc1ccc(F)c(C(=O)C2=C3CC(c4ccc(Cl)cc4)=CN=C3N=C2)c1F | 0.661309 |
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDL | CC[C@@H]([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)CCC(=O)O)CCC(=O)N)CC(C)C)CC(C)C)CCCNC(=N)N)CC1=NC=NC1)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCCNC(=N)N)[NH3+])CCCC[NH3+])C | 0.5 | 6.30103 | CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O | -0.131431 |
YLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVV | CN(c1ccc(cn1)c1nc(NC[C@H]2CCC[NH2+]C2)c2c(c1)nccn2)C | 0.0158 | 7.801343 | CN(C)c1ccc(-c2cc3nccnc3c(NC[C@H]3CCC[NH2+]C3)n2)cn1 | 0.830388 |
MIDKSAFVHPTAIVEEGASIGANAHIGPFCIVGPHVEIGEGTVLKSHVVVNGHTKIGRDNEIYQFASIGEVNQDLKYAGEPTRVEIGDRNRIRESVTIHRGTVQGGGLTKVGSDNLLMINAHIAHDCTVGNRCILANNATLAGHVSVDDFAIIGGMTAVHQFCIIGAHVMVGGCSGVAQDVPPYVIAQGNHATPFGVNIEGLKRRGFSREAITAIRNAYKLIYRSGKTLDEVKPEIAELAETYPEVKAFTDFFARSTRGLIR | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CO)CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)[NH3+])CCSC)CC(C)C)CC(=O)O)C | 0.05 | 7.30103 | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]([NH3+])CC1=CN=C2C=CC=C[C@H]12)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O | 0.509648 |
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]1CCC[NH2+]1 | 450 | 3.346787 | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)[C@@H](C)O)[C@@H](C)CC)C(=O)O | -2.025333 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQATPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | CO[C@@H](C(=O)N[C@H]([C@@H](C[NH2+][C@H]1CC2(CCC2)Oc2c1cc(cn2)CC(C)(C)C)O)Cc1ccc2c(c1)OCO2)C | 0.0168 | 7.774691 | CO[C@H](C)C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)C[NH2+][C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | 0.813302 |
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 | 4.401 | 5.356449 | 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 | -0.736982 |
YLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVTDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVNHHH | NC(=O)c1nnc(nc1Nc1cccc2c1[nH]cc2)N[C@@H]1CCCC[C@@H]1[NH3+] | 0.035 | 7.455932 | NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2[NH3+])nc1Nc1cccc2cc[nH]c12 | 0.608952 |
LDLPLDPLWEFPRDRLVLGKPLGEGCFGQVVRAEAFGMDPARPDQASTVAVKMLKASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECAAKGNLREFLRARRPPRSSEGPLSFPVLVSCAYQVARGMQYLESRKCIHRDLAARNVLVTEDNVMKIADFGLARGVHHIDYYKKTSNGRLPVKWMAPEALFDEVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAV | C=CC(=O)Nc1ccc(cc1)n1nc2c(c1c1oc3c(c1C)cc(cc3)C)c(=N)[nH][nH]c2=O | 0.0231 | 7.636388 | C=CC(=O)Nc1ccc(-n2nc3c(=O)[nH][nH]c(=N)c3c2-c2oc3ccc(C)cc3c2C)cc1 | 0.724639 |
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS | CC(=O)N[C@H]1CC[N@@](C1)[C@H]1C(=CN=C2C1=NC(=N2)c1cn(nc1C)C)Cl | 0.27 | 6.568636 | CC(=O)N[C@H]1CCN([C@H]2C(Cl)=CN=C3N=C(c4cn(C)nc4C)N=C32)C1 | 0.040126 |
MSVYPKALRDEYIMSKTLEVKLAFERKTCKKVAIKIISKLNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVLA | O/N=C(/c1ccc(cc1O)O)\C | 85.599998 | 4.067526 | C/C(=N\O)c1ccc(O)cc1O | -1.563283 |
MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG | O=NC(=O)CN(S(=O)(=O)c1ccc(cc1)OC)CC(C)C | 0.01 | 8 | COc1ccc(S(=O)(=O)N(CC(=O)N=O)CC(C)C)cc1 | 0.957743 |
MASETFEFQAEITQLMSLIINTVYSNKEIFLRELISNASDALDKIRYKSLSDPKQLETEPDLFIRITPKPEQKVLEIRDSGIGMTKAELINNLGTIAKSGTKAFMEALSAGADVSMIGQFGVGFYSLFLVADRVQVISKSNDDEQYIWESNAGGSFTVTLDEVNERIGRGTILRLFLKDDQLEYLEEKRIKEVIKRHSEFVAYPIQLVVTKEVE | O=C1CCCCCC/C=C/CCN(C(=O)c2c(C1)c(Cl)c(cc2O)O)C | 41.799999 | 4.378824 | CN1CC/C=C/CCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O | -1.363717 |
NRVLYPGTFDPITKGHGDLIERASRLFDHVIIAVAASPKKNPLFSLEQRVALAQEVTKHLPNVEVVGFSTLLAHFVKEQKANVFLRGLRAVSDFEYEFQLANMNRQLAPDVESMFLTPSEKYSFISSTLVREIAALGGDISKFVHPAVADALAERFK | O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(NP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 256 | 3.59176 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O | -1.868287 |
NPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT | Cc1cncc(c1)c1cnc(c2c1cc(C)c(=O)[nH]2)N[C@@H]1C[C@H]2CC[C@@H]([C@H]1CCC1CCC(CC1)(F)F)[NH2+]2 | 0.1 | 7 | Cc1cncc(-c2cnc(N[C@@H]3C[C@H]4CC[C@H]([NH2+]4)[C@H]3CCC3CCC(F)(F)CC3)c3[nH]c(=O)c(C)cc23)c1 | 0.316664 |
MEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINRGAIYYFKIAVALAVAAIPEGLPAVITTCLALGTRRMAKKNAIVRSLPSVETLGCTSVICSDKTGTLTTNQMSVCKMFIIDKVDGDFCSLNEFSITGSTYAPEGEVLKNDKPIRSGQFDGLVELATICALCNDSSLDFNETKGVYEKVGEATETALTTLVEKMNVFNTEVRNLSKVERANACNSVIRQLMKKEFTLEFSRDRKSMSVYCSPAKSSRAAVGNKMFVKGAPEGVIDRCNYVRVGTTRVPMTGPVKEKILSVIKEWGTGRDTLRCLALATRDTPPKREEMVLDDSSRFMEYETDLTFVGVVGMLDPPRKEVMGSIQLCRDAGIRVIMITGDNKGTAIAICRRIGIFGENEEVADRAYTGREFDDLPLAEQREACRRACCFARVEPSHKSKIVEYLQSYDEITAMTGDGVNDAPALKKAEIGIAMGSGTAVAKTASEMVLADDNFSTIVAAVEEGRAIYNNMKQFIRYLISSNVGEVVCIFLTAALGLPEALIPVQLLWVNLVTDGLPATALGFNPPDLDIMDRPPRSPKEPLISGWLFFRYMAIGGYVGAATVGAAAWWFMYAEDGPGVTYHQLTHFMQCTEDHPHFEGLDCEIFEAPEPMTMALSVLVTIEMCNALNSLSENQSLMRMPPWVNIWLLGSICLSMSLHFLILYVDPLPMIFKLKALDLTQWLMVLKISLPVIGLDEILKFIARNYLEG | CC(=O)C1=C(O)N2[C@H](C1=O)[C@H]1C3=CN=C4[C@@H]3C(=CC=C4)C[C@H]1C2(C)C | 0.12 | 6.920819 | CC(=O)C1=C(O)N2[C@H](C1=O)[C@H]1C3=CN=C4C=CC=C(C[C@H]1C2(C)C)[C@H]34 | 0.265902 |
FQSNAMFAWWGRTVYQFRYIVIGVMVALCLGGGVYGISLGNHVTQSGFYDEGSQSVAASLIGDEVYGRDRTSHVVAILTPPDDKKVTDKAWQKKVTEELDQVVKDHEDQIVGWVGWLKAPDTTDPTVSAMKTQDLRHTFISIPLQGDDDDEILKNYQVVEPELQQVNGGDIRLAGLNPLASELTGTIGEDQKRAEVAAIPLVAVVLFFVFGTVIAAALPAIIGGLAIAGALGIMRLVAEFTPVHFFAQPVVTLIGLGIAIDYGLFIVSRFREEIAEGYDTEAAVRRTVMTSGRTVVFSAVIIVASSVPLLLFPQGFLKSITYAIIASVMLAAILSITVLAAALAILGPRVDALGVTTLLKGFWGRLVNVVMKRPIAFAAPILVVMVLLIIPLGQLSLGGISEKYLPPDNAVRQSQEQFDKLFPGFRTEPLTLVMKREDGEPITDAQIADMRAKALTVSGFTDPDNDPEKMWKERPANDSGSKDPSVRVIQNGLENRNDAAKKIDELRALQPPHGIEVFVGGTPALEQDSIHSLFDKLPLMALILIVTTTVLMFLAFGSVVLPIKAALMSALTLGSTMGILTWMFVDGHGSGLMNYTPQPLMAPMIGLIIAVIWGLSTDYEVFLVSRMVEARERGMSTAEAIRIGTATTGRLITGAALILAVVAGAFVFSDLVMMKYLAFGLLIALLLDATIIRMFLVPAVMKLLGDDCWWAPRWMKRVQEKEFNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYEFHLGGIKAFHHHHHHHH | O=C(C1=C[C@H]2C(=N1)C=C(C=C2F)F)NC1CCC2(CC1)CCCCC2 | 0.16 | 6.79588 | O=C(NC1CCC2(CCCCC2)CC1)C1=C[C@@H]2C(F)=CC(F)=CC2=N1 | 0.185807 |
MVEKCWKLMDKVVRLCQNPKLALKNSPPYILDLLPDTYQHLRTILSRYEGKMETLGENEYFRVFMENLMKKTKQTISLFKEGKERMYEENSQPRRNLTKLSLIFSHMLAELKGIFPSGLFQGDTFRITKADAAEFWRKAFGEKTIVPWKSFRQALHEVHPISSGLEAMALKSTIDLTCNDYISVFEFDIFTRLFQPWSSLLRNWNSLAVTHPGYMAFLTYDEVKARLQKFIHKPGSYIFRLSCTRLGQWAIGYVTADGNILQTIPHNKPLFQALIDGFREGFYLFPDGRNQNPDLT | OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)CCC(=O)O)[C@H](OP(=O)(O)O)C)Cc1ccc(cc1)OP(=O)(O)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CC(=O)N)CC(=O)N | 3.83 | 5.416801 | C[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)OP(=O)(O)O | -0.698291 |
GPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRCAMLPVKWMPPEAFEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEY | O[C@@H]1CC[C@H](CC1)Nc1cc(ccc1C(=O)NC1=C2CC(=CC=C2N=N1)Cc1cc(F)cc(c1)F)N1CC[N@H+](CC1)C | 0.01 | 8 | C[NH+]1CCN(c2ccc(C(=O)NC3=C4CC(Cc5cc(F)cc(F)c5)=CC=C4N=N3)c(N[C@H]3CC[C@H](O)CC3)c2)CC1 | 0.957743 |
RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLAATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | O=C(c1cnc(s1)c1ccccc1Cl)Nc1cc(ccc1C)C(=O)N[C@@H]1C=C1 | 0.007 | 8.154902 | Cc1ccc(C(=O)NC2C=C2)cc1NC(=O)c1cnc(-c2ccccc2Cl)s1 | 1.057047 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | COc1nc2c(cc1c1c(C)noc1C)ncc1c2n(c(=O)[nH]1)c1ccccc1OC(F)(F)F | 0.63 | 6.200659 | COc1nc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(-c3ccccc3OC(F)(F)F)c12 | -0.195776 |
SELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV | Clc1ccc(c(c1)NC(=O)c1ccc(cc1)Cc1c[nH]c2c1c(=O)[nH]c(=N)[nH]2)C(=O)O | 28 | 4.552842 | N=c1[nH]c(=O)c2c(Cc3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)O)cc3)c[nH]c2[nH]1 | -1.252157 |
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKTYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLDMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | O=C(C(=O)O)Nc1ccccc1C(=O)O | 23 | 4.638272 | O=C(O)C(=O)Nc1ccccc1C(=O)O | -1.19739 |
LTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMT | OC[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)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])Cc1ccccc1)CO)Cc1ccccc1)CO)CC(C)C)CCCC[NH3+])Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)C)CO)CCCC[NH3+])CCCC[NH3+] | 0.0088 | 8.055517 | CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O | 0.993334 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLAATRWYRAPEIMYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | Cc1ccc(cc1Nc1ncnn2c1c(C)c(c2)C(=O)c1ccccc1)C(=O)N[C@@H]1C=C1 | 0.004 | 8.39794 | Cc1ccc(C(=O)NC2C=C2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12 | 1.212854 |
SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLEVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | OC(=O)CCc1ccc(cc1)S(=O)(=O)N | 0.4 | 6.39794 | NS(=O)(=O)c1ccc(CCC(=O)O)cc1 | -0.069304 |
MQEHYQPAAIEPAAQKKWDDARISNVSEDASKPKYYCLSMFPYPSGKLHMGHVRNYTIGDVLSRFKLLNGFNVMQPMGWDAFGMPAENAAMKNNVAPAAWTYDNIEYMKTQLKSLGFAVDWEREVATCKPEYYRWEQWLFTKLFEKGIVYRKNGTVNWDPVDQTVLANEQVIDGRGWRSGALIEKREIPMYYFKITDYAEELLNDLDKLEHWPEQVKTMQRNWIGKSRGMTVRFAVSDDSKQGLEGDYAKFLQVYTTRPDTLMGATYVAVAAEHPLATAAAADKPELQAFIAECKAGSVAEADMATMEKKGVPTGRYVVNPLNGDKLEVWIANYVLWGYGDGAVMAVPAHDERDFEFAAKYNLPKKQVIAVGDNAFDANRWQEWYGDKENGVLVNSGDLDGLDFQTAFDAVAAKLQSQGAGEPKTQYRLRDWGISRQRYWGCPIPIVHCEKCGNVPVPADQLPVVLPENVVPDGMGSPLAKMPEFYETSCPCCGGAAKRETDTMDTFIESSWYFFRYMSPKFSDGMVSAESAKYWGAVDQYIGGIEHAILHLLYARFFTKLMRDEGLVNVDEPFERLLTQGMVVCETYYRENDKGGKDWINPADVELTGLPVVISGTEKMSKSKNNGVDPQELINAYGADTARLFMMFAAPPEQSLEWSDSGVEGAHRFLRRLWRTVYEYLKQGGAVKAFAGNQDGLSKELKDLRHKLHSTTAKVSDDYGRRQQFNTAIAAVMELLNQYDKTDTGSEQGRAVAQEVLEAAVRLLWPIVPHICETLWSELNGAKLWEAGWPTVDEAALVKSEIITVAADIIVVPGRLVNIV | CC(C[C@@H](C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=N)[nH]c1=O)[NH3+])C | 0.0098 | 8.008774 | CC(C)C[C@H]([NH3+])C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(=N)[nH]c2=O)[C@H](O)[C@@H]1O | 0.963368 |
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGEN | Ic1ccc(cc1)S(=O)(=O)NCc1nnn(c1)CC(=O)N1CCC(CC1)c1onc(n1)c1cccs1 | 0.58 | 6.236572 | O=C(Cn1cc(CNS(=O)(=O)c2ccc(I)cc2)nn1)N1CCC(c2nc(-c3cccs3)no2)CC1 | -0.172754 |
MELIRIAMKKDLENDNSLMNKWATVAGLKNPNPLYDFLNHDGKTFNEFSSIVNIVKSQYPDREYELMKDYCLNLDVKTKAARSALEYADANMFFEIEDVLIDSMISCSNMKSKEYGKVYKIHRELSNSVITEFEAVKRLGKLNIKTPEMNSFSRLLLLYHYLSTGNFSPMAQLIKQIDLSEISENMYIRNTYQTRVHVLMSNIKLNENSLEECREYSKKALESTNILRFQVFSYLTIGNSLLFSNYELAQENFLKGLSISVQNENYNMIFQQALCFLNNVWRKENKWINFESDSIMDLQEQAHCFINFNENSKAKEVLDKLDLLVHNDNELAMHYYLKGRLEQNKACFYSSIEYFKKSNDKFLIRLPLLELQKMGENQKLLELLLL | CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)C)CCCNC(=N)N)NC(=O)C[NH3+] | 0.0538 | 7.269217 | CSCC[C@H](NC(=O)C[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)O | 0.489254 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | CCCNc1nc(c(s1)[C@H](c1ccncc1)O)N | 49 | 4.309804 | CCCNc1nc(N)c([C@@H](O)c2ccncc2)s1 | -1.407964 |
SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDHALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR | O=CC/C=N\[C@H]([C@@]([S@](=O)O)(COC(=O)CCCC(=O)O)C)C(=O)O | 0.26 | 6.585027 | C[C@](COC(=O)CCCC(=O)O)([C@@H](/N=C\CC=O)C(=O)O)[S@](=O)O | 0.050633 |
DTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDAVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEMNPDYAAITQQMLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKVVDGLEKAIYQGP | OCCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)/C=C/CNC(=O)C1=CC(=CC(=O)C1=O)c1ccc(cc1)F | 0.003 | 8.522879 | O=C1C=C(c2ccc(F)cc2)C=C(C(=O)NC/C=C/[C@H]2O[C@@H](n3cnc4c(NCCO)ncnc43)[C@H](O)[C@@H]2O)C1=O | 1.292949 |
TRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP | Fc1cc(F)c(cc1[C@H]1Cc2nc3c(n2C[C@@H]1[NH3+])ccnc3)F | 0.0067 | 8.173925 | [NH3+][C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F | 1.069243 |
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.