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 |
|---|---|---|---|---|---|
MGSGLAKYLPGATNLLSKSGEVSLGSLVGKTVFLYFSASWCPPCRGFTPVLAEFYEKHHVAKNFEVVLISWDENESDFHDYYGKMPWLALPFDQRSTVSELGKTFGVESIPTLITINADTGAIIGTQARTRVIEDPDGANFPWPN | Fc1ccc(cc1)c1csc2c1c(=O)[nH]c(n2)C | 5.7 | 5.244125 | Cc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1 | -0.80899 |
ELNDQLRVRREKLKKIEELGVDPFGKRFERTHKAEELFELYGDLSKEELEEQQIEVAVAGRIMTKRGMGKAGFAHIQDVTGQIQIYVRQDDVGEQQYELFKISDLGDIVGVRGTMFKTKVGELSIKVSSYEFLTKALRPLPEKDIEQRYRQRYLDLIMNPESKKTFITRSLIIQSMRRYLDSHGYLEVETPMMHAVAGGAAARPFITHHNALDMTLYMRIAIELHLKRLIVGGLEKVYEIGRVFRNEGISTRHNPEFTMLELYEAYADFRDIMKLTENLIAHIATEVLGTTKIQYGEHLVDLTPEWRRLHMVDAIKEYVGVDFWRQMSDEEARELAKEHGVEVAPHMTFGHIVNEFFEQKVEDKLIQPTFIYGHPVEISPLAKKNPDDPRFTDRFELFIVGREHANAFTELNDPIDQRQRFEEQLKEREQGNDEAHEMDEDFLEALEYGMPPTGGLGIGVDRLVMLLTNSPSIRDVLLFPQMRH | [NH3+]CCCC[C@@H](C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+] | 0.028 | 7.552842 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])CCCC[NH3+])[C@@H](O)[C@H]1O | 0.671079 |
EFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNFREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELE | Fc1cc(F)cc(c1)S(=O)(=O)c1ccc(cc1)CNC(=O)c1ccc2n(c1)ccn2 | 0.029 | 7.537602 | O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1 | 0.661309 |
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | OC[C@H]1O[C@H]([C@H]2[C@@H]1O[V](=O)(=O)(=O)O2)n1ccc(=O)[nH]c1=O | 40 | 4.39794 | O=c1ccn([C@@H]2O[C@H](CO)[C@H]3O[V](=O)(=O)(=O)O[C@H]32)c(=O)[nH]1 | -1.351462 |
MEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGLLNYLRERHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDE | Cc1c(cccc1C1=NC2=NC=N[C@H]2C(=N1)Nc1ccc(cc1)C(=O)N1CCOCC1)NC(=O)c1ccc(cc1)C(C)(C)C | 0.008 | 8.09691 | Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1C1=NC2=NC=N[C@H]2C(Nc2ccc(C(=O)N3CCOCC3)cc2)=N1 | 1.01987 |
VKREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGTL | C[NH+](CCCN1c2ccccc2CCc2c1cc(Cl)cc2)C | 250 | 3.60206 | C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 | -1.861684 |
MVKSGKARAHTNIALIKYWGKADETYIIPMNNSLSVTLDRFYTETKVTFDPDFTEDCLILNGNEVNAKEKEKIQNYMNIVRDLAGNRLHARIESENYVPTAAGLASSASAYAALAAACNEALSLNLSDTDLSRLARRGSGSASRSIFGGFAEWEKGHDDLTSYAHGINSNGWEKDLSMIFVVINNQVSSRSGMSLTRDTSRFYQYWLDHVDEDLNEAKEAVKNQDFQRLGEVIEANGLRMHATNLGAQPPFTYLVQESYDAMAIVEQCRKANLPCYFTMDAGPNVKVLVEKKNKQAVMEQFLKVFDESKIIASDIISSGVEIIK | FC[C@](CC(=O)O)(CCO[P@@](=O)(OP(=O)(O)O)O)O | 0.049 | 7.309804 | O=C(O)C[C@@](O)(CF)CCO[P@](=O)(O)OP(=O)(O)O | 0.515273 |
ARVAVLISGTGSNLQALIDSTREPNSSAQIDIVISNKAAVAGLDKAERAGIPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILSGPFVQKWNGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIILQEAVPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWV | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1csc(c1)CCCC1=Nc2c(C1)c(=O)[nH]c(=N)[nH]2 | 0.0091 | 8.040958 | N=c1[nH]c2c(c(=O)[nH]1)CC(CCCc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs1)=N2 | 0.984001 |
ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNRRTHHDGAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIYTRVASYAAWIDSVLASAAA | [NH3+]Cc1cccc(c1)c1cccc(c1)C(=O)N[C@H]1CCCc2c1cccc2 | 20 | 4.69897 | [NH3+]Cc1cccc(-c2cccc(C(=O)N[C@H]3CCCc4ccccc43)c2)c1 | -1.158478 |
KNRDMPLDSDVFRVPPGYNAPQQVHITQGDLVGRAMIISWVTMDEPGSSAVRYWSEKNGRKRIAKGKMSTYRFFNYSSGFIHHTTIRKLKYNTKYYYEVGLRNTTRRFSFITPPQTGLDVPYTFGLIGDLGQSFDSNTTLSHYELSPKKGQTVLFVGDLSYADRYPNHDNVRWDTWGRFTERSVAYQPWIWTAGNHEIEFAPEINETEPFKPFSYRYHVPYEASQSTSPFWYSIKRASAHIIVLSSYSAYGRGTPQYTWLKKELRKVKRSETPWLIVLMHSPLYNSYNHHFMEGEAMRTKFEAWFVKYKVDVVFAGHVHAYERSERVSNIAYKITNGLCTPVKDQSAPVYITIGDAGNYGVIDSNMIQPQPEYSAFREASFGHGMFDIKNRTHAHFSWNRNQDGVAVEADSVWFFNRHWYPVDDST | OCc1cccc2c1OC(C2)(C)C | 43 | 4.366531 | CC1(C)Cc2cccc(CO)c2O1 | -1.371597 |
WTEDCRKSTYPPSGPTYRGAVPWYTINLDLPPYKRWHELMLDKAPMLKVIVNSLKNMINTFVPSGKVMQVVDEKLPGLLGNFPGPFEEEMKGIAAVTDIPLGEIISFNIFYELF | CCCCCC[NH2+]CO | 0.029 | 7.537602 | CCCCCC[NH2+]CO | 0.661309 |
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKV | COc1ccc(cc1)SCC(=O)Nc1n(C)nc2c1CCC2 | 51 | 4.29243 | COc1ccc(SCC(=O)Nc2c3c(nn2C)CCC3)cc1 | -1.419102 |
MDKSELVQKAKLAEQAERYDDMAAAMKAVTEQGHELSNEERNLLSVAYKNVVGARRSSWRVISSIEQKTERNEKKQQMGKEYREKIEAELQDICNDVLELLDKYLIPNATQPESKVFYLKMKGDYFRYLSEVASGDNKQTTVSNSQQAYQEAFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAELDTLNEESYKDSTLIMQLLRDNLTLWTS | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCC[NH2+]1 | 390 | 3.408935 | CC(C)[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O | -1.985492 |
LPPGWEKAMSRSSGRVYYFNHITNASQWERPSEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMAKPFEDASFALRTGEMSGPVFTDSGIHIILRTE | OC(=O)[C@H](NC(=O)c1cc2c(s1)cccc2)C[C@@H]1N=c2c(=N1)cccc2 | 0.83 | 6.080922 | O=C(N[C@H](CC1N=c2ccccc2=N1)C(=O)O)c1cc2ccccc2s1 | -0.272538 |
DNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDDDMACHKIPVDADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@@H](C(=O)C)NC(=O)c1ccc(cc1)CNS(=O)(=O)c1ccc(c(c1)C(=O)O)O | 0.2 | 6.69897 | CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1 | 0.12368 |
SLVELGKMILQETGKNPVKSYGAYGCNCGVLGRGKPKDATDRCCYVHKCCYKKLTNCNPKKDRYSYDWKNKTIVCGEENPCLKQLCECDKAVAICLRENKGTYNKKRDVYLKPFCDKGRDC | O=C(Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O | 0.5 | 6.30103 | Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1 | -0.131431 |
GIAREDVVLNRILGEGFFGEVYEGVYTNHKGEKINVAVKTCKKDCTLDNKEKFMSEAVIMKNLDHPHIVKLIGIIEEEPTWIIMELYPYGELGHYLERNKNSLKVLTLVLYSLQICKAMAYLESINCVHRDIAVRNILVASPECVKLGDFGLSRDEVTRLPIKWMSPESINFRRFTTASDVWMFAVCMWEILSFGKQPFFWLENKDVIGVLEKGDRLPKPDLCPPVLYTLMTRCWDYDPSDRPRFTELVCSLSDVYQMEKDIA | COc1ccc(c(c1)C)C1=C[C@H](N=N1)NC(=O)Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C | 1.2 | 5.920819 | COc1ccc(C2=C[C@@H](NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)N=N2)c(C)c1 | -0.375176 |
EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | OC(=O)c1cccc(c1)c1cccc(c1)c1n[nH]nn1 | 70 | 4.154902 | O=C(O)c1cccc(-c2cccc(-c3nn[nH]n3)c2)c1 | -1.507268 |
APTAPSIDMYGSNNLQFSKIELAMETTSGYNDMVKYHELAKIKVKFNQWSGTSGDTYNVYFDGVKVATGAITGSQTTASFEYGQGGLYQMEIEACDATGCSKSAPVEITIADTDGSHLKPLTMNVDPNNKSYNTDPSIVMGTYFVEWGIYGRDYTVDNMPVDNLTHILYGFIPICGPNESVKSVGGNSFNALQTACRGVNDYEVVIHDPWAAYQKSFPQAGHEYSTPIKGNYAMLMALKQRNPDLKIIPSIGGGTLSDPFYDFVDKKNRDTFVASVKKFLKTWKFYDGVDIDWEFPGGGGAAADKGDPVNDGPAYIALMRELRVMLDELEAETGRTYELTSAIGVGYDKIEDVDYADAVQYMDYIFAMTYDFYGGWNNVPGHQTALYCGSFMRPGQCDGGGVDENGEPYKGPAYTADNGIQLLLAQGVPANKLVLGTAMYGRGWEGVTPDTLTDPNDPMTGTATGKLKGSTAQGVWEDGVIDYKGIKSFMLGANNTGINGFEYGYDAQAEAPWVWNRSTGELITFDDHRSVLAKGNYAKSLGLAGLFSWEIDADNGDILNAMHEGMA | S=CNc1ccc2c(c1)cc(o2)C1=NCCN1 | 160 | 3.79588 | S=CNc1ccc2oc(C3=NCCN3)cc2c1 | -1.73743 |
GSHMTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQK | O=c1[nH]c(Cc2ccccc2)nc2c1cnn2C1CCCC1 | 0.0021 | 8.677781 | O=c1[nH]c(Cc2ccccc2)nc2c1cnn2C1CCCC1 | 1.392254 |
MVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE | 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](C[C@@H](CC)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 | 0.016 | 7.79588 | 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](C[C@H](C)CC)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 | 0.826886 |
PVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHQIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG | OC[C@H]1O[C@@H](NC(=S)NCCN(S(=O)(=O)c2ccc(cc2)c2ccccc2)[C@H](C(=O)O)C(C)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C | 0.04 | 7.39794 | CC(=O)N[C@H]1[C@H](NC(=S)NCCN([C@H](C(=O)O)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 0.571775 |
EIDVSYVKIEEVIGAGEFGEVCRGRLKAPGKKESCVAIKTLTERQRREFLSEASIMGQFEHPNIIRLEGVVTNSMPVMILTEFMENGALDSFLRLNDGQFTVIQLVGMLRGIASGMRYLAEMSYVHRDLAARNILVNSNLVCKVSDFIPIRWTAPEAIAFRKFTSASDAWSYGIVMWEVMSFGERPYWDMSNQDVINAIEQDYRLPPPPDCPTSLHQLMLDCWQKDRNARPRFPQVVSALDKMIRNPASLKIV | COc1cc(Nc2nccc(n2)Nc2c(Cl)ccc3c2OCO3)cc(c1OC)OC | 0.24 | 6.619789 | COc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(OC)c1OC | 0.072919 |
DARQFLIYNEDHKRCVDALSAISVQTATCNPEAESQKFRWVSDSQIMSVAFKLCLGVPSKTDWASVTLYACDSKSEYQKWECKNDTLFGIKGTELYFNYGNRQEKNIKLYKGSGLWSRWKVYGTTDDLCSRGYE | OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)NC(=O)C | 200 | 3.69897 | CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | -1.799557 |
MDLAPQMLRELQETNAALQDVRELLRQQVKEITFLKNTVMECDACG | OCC[C@H](CC/C=C(/C=C/[C@@H]1[C@@H](C)CCCC1(C)C)\C)C | 0.6 | 6.221849 | CC(/C=C/[C@@H]1[C@@H](C)CCCC1(C)C)=C\CC[C@H](C)CCO | -0.182192 |
SMAWHLGIRSQSRPNDIMAEVCRAIKQLDYEWKVVNPYYLRVRRKNPVTSTFSKMSLQLYQVDSRTYLLDFRSIDDEVAPRPGSHTIEFFEMCANLIKNSCTVN | O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 1.5 | 5.823909 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.437303 |
PMPLLINLIVSLLGFVATVTLIPAFRGHFIAARLCGQDLNKTSRQQIPESQGVISGAVFLIILFCFIPFPFLNCAFPHHEFVALIGALLAICCMIFLGFADDVLNLRWRHKLLLPTAASLPLLMVYFTNFGNTTIHLDLGILYYVYMGLLAVFCTNAINILAGINGLEAGQSLVISASIIVFNLVELEGDCRDDHVFSLYFMIPFFFTTLGLLYHNWYPSRVFVGDTFCYFAGMTFAVVGILGHFSKTMLLFFMPQVFNFLYSLPQLLHIIPCPRHRIPRLNIKTGKLEMSYSKFKTKSLSFLGTFILKVAESLQLVTVHQSETEDGEFTECNNMTLINLLLKVLGPIHERNLTLLLLLLQILGSAITFSIRYQLVRL | OC[C@H]1O[C@H](O[C@@H]2O[C@H](C[C@H]([C@H]3O[C@H]([C@@H]([C@@H]3O)O)n3ccc(=O)[nH]c3=O)O)[C@@H]([C@@H]([C@H]2NC(=O)/C=C/CCCCCCCCC(C)C)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C | 0.0056 | 8.251812 | CC(=O)N[C@H]1[C@@H](O[C@@H]2O[C@H](C[C@@H](O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O | 1.119174 |
MTWNFHQYYTNRNDGLMGKLVLTDEEKNNLKALRKIIRLRTRDVFEEAKGIAKAVKKSALTFEIIQEKVSTTQIKHLSDSEQREVAKLIYEMDDDARDEFLGLTPRFWTQGSFQYDTLNRPFQPGQEMDIDDGTYMPMPIFESEPKIGHSLLILLVDASLKSLVAENHGWKFEAKQTCGRIKIEAEKTHINVPMYAIPKDEFQKKQIALEANRYELDSENVNLALREGDRKWINSDPKIVEDWFNDSCIRIGKHLRKVCRFMKAWRDAQWDVGGPSSISLMAATVNILDSVAHDASDLGETMKIIAKHLPSEFARGVESPDSTDEKPLFPPSYKHGPREMDIMSKLERLPEILSSAESADSKSEALKKINMAFGNRVTNSELIVLAK | O=C(N[C@H](C(=O)O)CCC(=O)O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNC2=NC(=N)N[C@H]([C@H]2[N@@H+]1C)O | 1.69 | 5.772113 | C[N@@H+]1[C@@H](CNc2ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)CNC2=NC(=N)N[C@@H](O)[C@H]21 | -0.470508 |
MVETEPVQGCRDFPPEAMRCRRHLFDVFHATAKTFGFEEYDAPVLESEELYIRKAGEEITEQMFNFITKGGHRVALRPEMTPSLARLLLGKGRSLLLPAKWYSIPQCWRYERRREHYQWNMDIVGVKSVSAEVELVCAACWAMRSLGLSSKDVGIKVNSRKVLQTVVEQAGVTSDKFAPVCVIVDKMEREEVEAQLAVTVVDAITTTLSLKSIDEIAQRVGEEHEAVKELRQFFEQVEAYGYGDWVLFDASVVRGLAYYTGIVFEGFDREGKFRALCGGGRYDNLLTTYGSPTPIPCAGFGFGDCVIVELLQEKRLLPDIPHVVDDVVIPFDESMRPHALAVLRRLRDAGRSADIILDKKKVVQAFNYADRVGAVRAVLVAPEEWERGEVQVKMLRGFAVPLDRLV | Nc1cnc2c(c1)cccc2 | 2,000 | 2.69897 | Nc1cnc2ccccc2c1 | -2.440636 |
GPLGSGEEEPLPPRWSMQVAPNGRTFFIDHASRRTTWIDPRNGRAS | 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)N[C@H](C(=O)N[C@H](C(=O)O)CC1=NC=NC1)CC(C)C)C)CCC(=O)O)CC(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@H]([C@H](O)C)[NH3+])CC(C)C | 3 | 5.522879 | CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](CC1=NC=NC1)C(=O)O | -0.630287 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | COc1cc(Nc2ncc(c(n2)Nc2ccc3c(n2)N(COP(=O)(O)O)C(=O)C(O3)(C)C)F)cc(c1OC)OC | 21 | 4.677781 | COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC | -1.172062 |
RIIVVALYDYEAIHHEDLSFQKGDQMVVLEESGEWWKARSLATRKEGYIPSNYVARVDSLETEEWFFKGISRKDAERQLLAPGNMLGSFMIRDSETTKGSYSLSVRDYDPRQGDTVKHYKIRTLDNGGFYISPRSTFSTLQELVDHYKKGNDGLCQKLSVPCMSSKPQKPWEKDAWEIPRESLKLEKKLGAGQFGEVWMATYNKHTKVAVKTMKPGSMSVEAFLAEANVMKTLQHDKLVKLHAVVTKEPIYIITEFMAKGSLLDFLKSDEGSKQPLPKLIDFSAQIAEGMAFIEQRNYIHRDLRAANILVSASLVCKIADFGLARVIEDNEYTAREGAKFPIKWTAPEAINFGSFTIKSDVWSFGILLMEIVTYGRIPYPGMSNPEVIRALERGYRMPRPENCPEELYNIMMRCWKNRPEERPTFEYIQSVLDDFYTATESQYEEIP | CC(C[C@@H](C(=O)N(C)C)[NH2+][C@@H]1CC[C@H](CC1)n1cc(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1)C | 0.686 | 6.163676 | CC(C)C[C@H]([NH2+][C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(=O)N(C)C | -0.219486 |
TVFRQENVDDYYDTGEELGSGQFAVVKKCREKSTGLQYAAKFIKKRRTKSSRRGVSREDIEREVSILKEIQHPNVITLHEVYENKTDVILILELVAGGELFDFLAEKSLTEEEATEFLKQILNGVYYLHSLQIAHFDLKPENIMLLDRNVPKPRIKIIDFGLAHKIDFGNEFKNIFGTPEFVAPEIVNYEPLGLEADMWSIGVITYILLSGASPFLGDTKQETLANVSAVNYEFEDEYFSNTSALAKDFIRRLLVKDPKKRMTIQDSLQHPWIKP | Oc1ccc(c(c1)O)c1oc2cc(O)cc(c2c(=O)c1O)O | 1.6 | 5.79588 | O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 | -0.455272 |
NKRMSMVVSGLTPEEFMLVYKFARKHHITLTNLITEETTHVVMKTDAEFVCERTLKYFLGIAGGKWVVSYFWVTQSIKERKMLNEHDFEVRGDVVNGRNHQGPKRARESQDRKIFRGLEICCYGPFTNMPTDQLEWMVQLCGASVVKELSSFTLGVHPIVVVQPDAWTEDNGFHAIGQMCEAPVVTRKWVLDSVALYQCQELDTYLIPQIP | 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)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)Cc1ccccc1)[C@H](O)C)COP(=O)(O)O)[C@H](O)C)[NH3+] | 2 | 5.69897 | C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])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)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)O | -0.517399 |
TGLSLKQTQAIEVLKGHISLPDVEVAVTQSDQASISIEGEGHYQLTYRKPHQLYRALSLLVTVLAEADKVEIEEQAAYEDLAYMVDCSRNAVLNVASAKQMIEILALMGYSTFELYMEDTYQIEGQPYFGYFRGAYSAEELQEIEAYAQQFDVTFVPCIQTLAHLSAFVKWGVKEVQELRDVEDILLIGEEKVYDLIDGMFATLSKLKTRKVNIGMDEAHLVGLGRYLILNGVVDRSLLMCQHLERVLDIADKYGFHCQMWSDMFFKLMSADGQYDRDVEIPEETRVYLDRLKDRVTLVYWDYYQDSEEKYNRNFRNHHKISHDLAFAGGAWKWIGFTPHNHFSRLVAIEANKACRANQIKEVIVTGWGDNGGETAQFSILPSLQIWAELSYRNDLDGLSAHFKTNTGLTVEDFMQIDLANLLPDLPGNLSGINPNRYVFYQDILCPILDQHMTPEQDKPHFAQAAETLANIKEKAGNYAYLFETQAQLNAILSSKVDVGRRIRQAYQADDKESLQQIARQELPELRSQIEDFHALFSHQWLKENKVFGLDTVDIRMGGLLQRIKRAESRIEVYLAGQLDRIDELEVEILPFTDFYAKDFAATTANQWHTIATASTIYTT | OC[C@H]1O[C@@H]2SC(=N[C@@H]2[C@H]([C@@H]1O)O)C | 0.0606 | 7.217527 | CC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1 | 0.456116 |
NLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMLAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLPSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK | O[C@H]1[C@@H](C)O[C@@H]([C@@H]([C@H]1O)O)O | 0.35 | 6.455932 | C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O | -0.032127 |
EEAVEKIIDRRVRKGMVEYYLKWKGYPETENTWEPENNLDCQDLIQQYEASR | OC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CCC(=O)N)[NH3+])C)CCCNC(=N)N)CCCC[N+](C)(C)C | 91.699997 | 4.037631 | C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)O | -1.582448 |
LDLILVEEYDSLIEKMSNWNFPIFELVEKMGEKSGRILSQVMYTLFQDTGLLEIFKIPTQQFMNYFRALENGYRDIPYHNRIHATDVLHAVWYLTTRPVPGLQQIHNGRIAYISSKSCSNPDESYGCLSSNIPALELMALYVAAAMHDYDHPGRTNAFLVATNAPQAVLYNDRSVLENHHAASAWNLYLSRPEYNFLLHLDHVEFKRFRFLVIEAILATDLKKHFDFLAEFNAKANDVNSNGIEWSNENDRLLVCQVCIKLADINGPAKVRDLHLKWTEGIVNEFYEQGDEEANLGLPISPFMDRSSPQLAKLQESFITHIVGPLCNSYDAAGLLPGQWLEAESRRRIFCQLMHHLTENHKIWK | CC(CN1C(=O)N(C)C(=O)C2=NC=N[C@@H]12)C | 0.242 | 6.616185 | CC(C)CN1C(=O)N(C)C(=O)C2=NC=N[C@H]21 | 0.070608 |
EKLVQPTPLLLSLLKSAGAQKETFTMKEVLYHLGQYIMAKQLYDEKQQHIVHCSNDPLGELFGVQEFSVKEHRRIYAMISRNLV | OC[C@H](CCNC(=O)[C@@H]1[NH2+][C@H]([C@]([C@H]1c1cccc(c1)Cl)(C#N)c1ccc(cc1)Cl)CC(C)(C)C)O | 0.196 | 6.707744 | CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1 | 0.129305 |
VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVNIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLK | N#C[C@H]1C=Nc2c1c(ccn2)c1cccc(c1)O | 8.63 | 5.063989 | N#C[C@H]1C=Nc2nccc(-c3cccc(O)c3)c21 | -0.924472 |
KPWWEDEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLAEANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVDFLKTPSGIKLTINKLLDMAAQIAEGMAFIEERNYIHRDLRAANILVSDTLSCKIADFGLARLIEDNEYTAREGAKFPIKWTAPEAINYGTFTIKSDVWSFGILLTEIVTHGRIPYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWKERPEDRPTFDYLRSVLEDFFTAT | c1ccc(cc1)c1c(oc2c1c(NCC[NH+]1CC[NH2+]CC1)ccn2)c1ccccc1 | 0.21 | 6.677781 | c1ccc(-c2oc3nccc(NCC[NH+]4CC[NH2+]CC4)c3c2-c2ccccc2)cc1 | 0.110096 |
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEVSLWDCDRKFRVKIRGIDIPVLDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKVQLLYYVNLLLIDHRFLLRRGEYVLHMWQISSFNADKLTSATNPDKENSMSISILLDNPIALPKHMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSADVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHKERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFL | COc1ccc(cn1)Nc1ncc(cc1c1nc(C)nc(n1)N)C[NH+]1CCN(CC1)S(=O)(=O)C | 0.004 | 8.39794 | COc1ccc(Nc2ncc(C[NH+]3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1 | 1.212854 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@@H](C1)C(N1CCCCC1=O)(C)C)C[NH2+]Cc1cccc(c1)C(C)C | 0.0025 | 8.60206 | CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | 1.343711 |
KESAAAKFERQHMDSGSSNYCNLMMRKMTQGKCKPVNTFVHESLADVKAVCSQKKVTCKNGQTNCYQSKSTMRITDCRETGSSKYPNCAYKTTQVEKHIIVACGGKPSVPVHFDASV | OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O | 63.200001 | 4.199283 | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1 | -1.478817 |
MKHTVEVMIPEAEIKARIAELGRQITERYKDSGSDMVLVGLLRGSFMFMADLCREVQVSHEVDFMTASSRDLKILKDLDEDIRGKDVLIVEDIIDSGNTLSKVREILSLREPKSLAICTLLDKPSRREVNVPVEFIGFSIPDEFVVGYGIDYAQRYRHLPYIGKVILLD | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O | 247 | 3.607303 | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -1.858323 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COc1cc(OC)ccc1[C@H]1OC(=O)NC1=O | 6.1 | 5.21467 | COc1ccc([C@H]2OC(=O)NC2=O)c(OC)c1 | -0.827873 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | N#Cc1cccnc1N1CC[C@@H]2[C@](C1)(NC(=N)O2)c1ccc(cc1F)F | 200 | 3.69897 | N#Cc1cccnc1N1CC[C@H]2OC(=N)N[C@@]2(c2ccc(F)cc2F)C1 | -1.799557 |
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG | C1[NH2+]CCC(C1)N1C=NC2=CN=C3C(=CC=N3)[C@@H]12 | 0.25 | 6.60206 | C1=NC2=CN=C3N=CC=C3[C@H]2N1C1CC[NH2+]CC1 | 0.061553 |
PAVHLSNGPGQEPIAVMTFDLTKITKTSSSFEVRTWDPEGVIFYGDTNPKDDWFMLGLRDGRPEIQLHNHWAQLTVGAGPRLDDGRWHQVEVKMEGDSVLLEVDGEEVLRLRQVSGPKRHPIMRIALGGLLFPASNLRLPLVPALDGCLRRDSWLDKQAKISASAPTSLRSC | COc1cc(ccc1O)C[C@H]1COC[C@@H]1Cc1ccc(c(c1)OC)O | 4.2 | 5.376751 | COc1cc(C[C@H]2COC[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O | -0.723967 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE | O=C1N=C(NC2=CCCC[C@@H]12)N1CC[N@H+](CC1)Cc1ccncc1 | 0.071 | 7.148742 | O=C1N=C(N2CC[NH+](Cc3ccncc3)CC2)NC2=CCCC[C@@H]12 | 0.412019 |
MWFGEFGGQYVPETLIGPLKELEKAYKRFKDDEEFNRQLNYYLKTWAGRPTPLYYAKRLTEKIGGAKVYLKREDLVHGGAHKTNNAIGQALLAKFMGKTRLIAETGAGQHGVATAMAGALLGMKVDIYMGAEDVERQKMNVFRMKLLGANVIPVNSGSRTLKDAINEALRDWVATFEYTHYLIGSVVGPHPYPTIVRDFQSVIGREAKAQILEAEGQLPDVIVACVGGGSNAMGIFYPFVNDKKVKLVGVEAGGKGLESGKHSASLNAGQVGVSHGMLSYFLQDGQIKPSHSIAPGLDYPGVGPEHAYLKKIQRAEYVAVTDEEALKAFHELSRTEGIIPALESAHAVAYAMKLAKEMSRDEIIIVNLSGRGDKDLDIVLKVS | OC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)[NH3+] | 30 | 4.522879 | [NH3+][C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)O | -1.271366 |
KEPCFREENANFNKIFLPTIYSIIFLTGIVGNGLVILVMGYQSMTDKYRLHLSVADLLFVITLPFWAVDAVANWYFGNFLCKAVHVIYTVNLYSSVWILAFISLDRYLAIVHATNSQRPRKLLAEKVVYVGVWIPALLLTIPDFIFANVSEADDRYICDRFYPNDLWVVVFQFQHIMVGLILPGIVILSCYCIIISKLSHNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYGHQKRKALKPTVILILAFFACWLPYYIGISIDSFILLEIIKQGCEFENTVHKWISITEALAFFHCCLNPILYA | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H]3N(C1=O)CCC3)CCC2)Cc1ccc(cc1)O)CCCNC(=N)N)CCCNC(=O)N)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@@H]1C(=O)O)CCCNC(=N)N)NC(=O)[C@H](Cc1cccc2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CCCNC(=N)N | 0.0025 | 8.60206 | N=C(N)NCCC[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N2CCC[C@@H]2C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 1.343711 |
PITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLTPLKTSATVSINNVLRAHAPFWSSLR | ONC(=O)c1noc(c1)CCNC(=O)c1ccc(c(c1)Cl)Cl | 0.012 | 7.920819 | O=C(NCCc1cc(C(=O)NO)no1)c1ccc(Cl)c(Cl)c1 | 0.906981 |
QGTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVVNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLGKSFLQFSTMKMAHAPPGHHSVIGRPSAYAEYVIYRGEQAYPEYLITYQIMKPEH | COc1ccc(cc1NCC(=O)N[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1cccc2)Cl | 0.024 | 7.619789 | COc1ccc(Cl)cc1NCC(=O)N[C@H]1CC[C@H](n2c(=O)[nH]c3ccccc32)CC1 | 0.713997 |
SMSYTWTGALITPCVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSARSKFGYGAKDVRNLSSKAVNHIRSVWKDLLEDTETPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPGQRVEFLVNAWKAKKCPMGFAYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKAAAACRAAKLQDCTMLVCGDDLVVICESAGTQEDEASLRAFTEAMTRYSAPPGDPPKPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIQRLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVRTKLKLTPIPAASQLDLSSWFVAGYSGGDIYHSLSRARPRWFM | OC(=O)COc1ccccc1C(=O)Nc1c(cccc1C(=O)O)OCc1ccc(cc1)Cl | 1.2 | 5.920819 | O=C(O)COc1ccccc1C(=O)Nc1c(OCc2ccc(Cl)cc2)cccc1C(=O)O | -0.375176 |
AWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL | [NH3+]CC[C@@H](n1ncc(c1)c1ncnc2c1cc[nH]2)[C@@H]1CC=CC1 | 2.93 | 5.533133 | [NH3+]CC[C@H](C1CC=CC1)n1cc(-c2ncnc3[nH]ccc23)cn1 | -0.623714 |
XMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | COc1ccc(cc1)CC(=O)Nc1ncn(c1)[C@@H]1C[C@@H](C1)O | 0.0665 | 7.177178 | COc1ccc(CC(=O)Nc2cn([C@H]3C[C@@H](O)C3)cn2)cc1 | 0.430249 |
DYDELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNTLGSDLPRIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLCGSLAYAAPELIQGKSYLGSEADVWSMGILLYVLMCGFLPFDDDTAAALVAKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLLAKKARGKPVRLR | COc1cc(OCC#Cc2ccc3c(c2)cncc3)ccc1C[NH+]1CC[NH2+]CC1 | 0.72 | 6.142667 | COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH+]1CC[NH2+]CC1 | -0.232954 |
MTVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQDQPDYLNAAVALETSLAPEELLNHTQRIELQQGRVRKAERWGPRTLDLDIMLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW | Fc1ccccc1CSc1nc2c([nH]1)c(=O)[nH]c(=N)[nH]2 | 1.5 | 5.823909 | N=c1[nH]c(=O)c2[nH]c(SCc3ccccc3F)nc2[nH]1 | -0.437303 |
SFHRVDQKEITQLSHLGQGTRTNVYEGRLRLRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPLATLTSQCLTYEPTQRPSFRTILRD | CNC(=O)c1cnc(cc1Nc1ccccc1S(=O)(=O)C)Nc1ccc(cn1)F | 0.00092 | 9.036212 | CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O | 1.622037 |
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O | 4,600 | 2.337242 | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -2.672532 |
IVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD | C[NH+](CCOc1ccc(cc1)Oc1ccccc1)C | 0.06 | 7.221849 | C[NH+](C)CCOc1ccc(Oc2ccccc2)cc1 | 0.458886 |
GRSIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVVAFLILPQASGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFLLQLNETIYTSGKRSNTTGKLIWKVNPEIDTTEWAFWETSEELSFTVV | NC(=O)[C@@H]1CC[N@@H+](CC1)CCOc1ccc(c(c1)O)c1[nH]ncc1c1ccccc1 | 3.1 | 5.508638 | NC(=O)C1CC[NH+](CCOc2ccc(-c3[nH]ncc3-c3ccccc3)c(O)c2)CC1 | -0.639417 |
YPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLSKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETG | SC[C@@H](C(=O)N1CCC[C@@H]1C(=O)O)C | 400 | 3.39794 | C[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)O | -1.992541 |
KLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMSWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGN | CCCC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C\1/C[C@@H](O)C(=C)[C@@H](C1)O)C | 0.0018 | 8.744727 | C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)CCC)C[C@H]1O | 1.435172 |
AVASGSGEPREEAGALGPAWDESQLRSYSFPTRPIPRLSQSDPRAEELIENEEPVVLTDTNLVYPALKWDLEYLQENIGNGDFSVYSASTHKFLYYDEKKMANFQNFKPRSNREEMKFHEFVEKLQDIQQRGGEERLYLQQTLNDTVGRKIVMDFLGFNWNWINKQQGKRGWGQLTSNLLLIGMEGNVTPAHYDEQQNFFAQIKGYKRCILFPPDQFECLYPYPVHHPCDRQSQVDFDNPDYERFPNFQNVVGYETVVGPGDVLYIPMYWWHHIESLLNGGITITVNFWYKGAPTPKRIEYPLKAHQKVAIMRNIEKMLGEALGNPQEVGPLLNTMIKGRYN | OC(=O)c1ccnc(c1)C(=O)O | 625 | 3.20412 | O=C(O)c1ccnc(C(=O)O)c1 | -2.116795 |
RNFNNLTKGLCTINSWHIYGKDNAVRIGESSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKSRMSICISGPNNNASAVVWYNRRPVAEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPADTRIYYFKEGKILKWESLTGTAKHIEECSCYGERTGITCTCRDNWQGSNRPVIQIDPVAMTHTSQYICSPVLTDNPRPNDPNIGKCNDPYPGNNNNGVKGFSYLDGANTWLGRTISTASRSGYEMLKVPNALTDDRSKPIQGQTIVLNADWSGYSGSFMDYWAEGDCYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWNWPDGAKIEYFL | CCC([C@@H]([C@H]1[C@H](NC(=N)N)C[C@@H]([C@H]1O)C(=O)O)NC(=O)C)CC | 0.0004 | 9.39794 | CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N | 1.853933 |
KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTNAAAAAGK | OC[C@H]1O[C@@H](Oc2c3Oc4ccc(cc4)[C@@H](O)[C@@H]4NC(=O)[C@H](NC(=O)[C@H]5c(c3)cc2Oc2ccc(cc2Cl)C[C@@H]2C(=O)N[C@H](C(=O)N5)c3cc(O)cc(c3)Oc3cc([C@H](C(=O)N2)[NH3+])ccc3O)c2ccc(c(-c3c([C@H](NC4=O)C(=O)O)cc(cc3O)O)c2)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)CCCCCCC(C)C | 0.091 | 7.040958 | CC(C)CCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)C[C@H]2NC(=O)[C@H]([NH3+])c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC2=O)C(=O)N[C@H]4C(=O)N[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc2ccc4O)[C@H](O)c2ccc(cc2)O3)O[C@H](CO)[C@@H](O)[C@@H]1O | 0.342922 |
SETADLKSLAKRIYEAYLKNFNMNKVKARVILSGKASNNPPFVIHDMETLCMAEKTLVAIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLLQEIYRDMY | COC(=O)N(Cc1cccc(c1)OCc1nc(oc1C)c1ccc(cc1)Cl)CC(=O)O | 0.26 | 6.585027 | COC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1 | 0.050633 |
PQITLWKRPFVTVKVGGQLKEALLDTGADNTIFEDINLPGRWKPKMVGGIGGFLKVREYDQVPIEICGHKVIGTVLVGPTPVNVIGRDTMTQIGCTLNF | CO[C@H]1CO[C@H]2[C@@H]1[C@H](CO2)OC(=O)N[C@H]([C@@H](CN(S(=O)(=O)c1ccc(cc1)OC)CC(C)C)O)Cc1ccccc1 | 0.0043 | 8.366531 | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OC[C@H](OC)[C@@H]23)cc1 | 1.192718 |
KLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMSPLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMSWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGN | C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C\1/C[C@@H](O)C(=C)[C@@H](C1)O)CC#C[C@H](C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)O | 0.012 | 7.920819 | C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC#C[C@@H](O)C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)C[C@H]1O | 0.906981 |
AISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGAAIQKFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSRETNVVLKPGMTFTIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLRKDDTIPAIISHDE | N[C@H]1N=NC(=C1/N=N/c1cccc(c1)C(=O)O)N | 1.75 | 5.756962 | NC1=C(/N=N/c2cccc(C(=O)O)c2)[C@@H](N)N=N1 | -0.480222 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | O=C[C@@H]([C@@H](C(=O)O)NC(=O)N1CCN(CC1)C(=O)NC(C)(C)C)CCCNC(=N)N | 0.072 | 7.142667 | CC(C)(C)NC(=O)N1CCN(C(=O)N[C@H](C(=O)O)[C@H](C=O)CCCNC(=N)N)CC1 | 0.408125 |
MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFE | CCN1C(=c2cc(N)ccc2=C2C1=CC(=CC2)N)c1ccccc1 | 215.399994 | 3.666754 | CCN1C2=CC(N)=CCC2=c2ccc(N)cc2=C1c1ccccc1 | -1.82021 |
GLFVTLEGPEGTNRDYLAERLRERGIEVQLTREPGGTPLAERIRELLLAPSDEPMAADTELLLMFAARAQHLAGVIRPALARGAVVLCDRFTDATYAYQGGGRGLPEARIAALESFVQGDLRPDLTLVFDLPVEIGLARRLDRFEQEDRRFFEAVRQTYLQRAAQAPERYQVLDAGLPLAEVQAGLDRLLPNLLERL | FC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O | 20 | 4.69897 | Cc1cn([C@H]2C[C@H](O)[C@@H](CF)O2)c(=O)[nH]c1=O | -1.158478 |
AEEFPVPNGFESAYREVDGVKLHYVKGGQGPLVMLVHGFGQTWYEWHQLMPELAKRFTVIAPDLPGLGQSEPPKTGYSGEQVAVYLHKLARQFSPDRPFDLVAHDIGIWNTYPMVVKNQADIARLVYMEAPIPDARIYRFPAFTAQGESVWHFSFFAADDRLAETLIAGKERFFLEHFIKSHASNTEVFSERLLDLYARSYAKPHSLNASFEYYRALNESVRQNAELAKTRLQMPTMTLAGGGHGGMGTFQLEQMKAYAEDVEGHVLPGCGHWLPEECAAPMNRLVIDFLSRGRH | CCC(=O)Nc1cc(Cl)c(c(c1)Cl)Oc1ccc(c(c1)c1ccc(cc1)NC(=O)N)O | 0.29 | 6.537602 | CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(NC(N)=O)cc3)c2)c(Cl)c1 | 0.02023 |
XRMKQIEDKIEEIESKQKKIENEIARIKKLLQLTVWGIKQLQARIL | NC(=N)NCCC[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)CC1=NC=NC1)CCCNC(=N)N)CCC(=O)O)CC1=CN=C2C1=CC=CC2)C)CC1=CN=C2C1=CC=CC2)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)C)NC(=O)[C@H](NC(=O)CNC(=O)C)C | 29 | 4.537602 | CC(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC2=CN=C3CC=CC=C23)NC(=O)[C@@H](C)NC(=O)[C@@H](CC2=CN=C3CC=CC=C23)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CC2=NC=NC2)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(=O)O)NC1=O | -1.261927 |
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGI | Oc1nc(CC2=C3CC=CC=C3N=C2c2ccccc2)nc(c1O)C(=O)O | 0.129 | 6.88941 | O=C(O)c1nc(CC2=C3CC=CC=C3N=C2c2ccccc2)nc(O)c1O | 0.245767 |
QEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIP | COc1cc(ccc1OC(F)F)c1ccc(=O)[nH]n1 | 0.39 | 6.408936 | COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F | -0.062255 |
VEEQGNKLHWAALLILMVIIPTIGGNTLVILAVSLEKKLQYATNYFLMSLAVADLLVGLFVMPIALLTIMFEAMWPLPLVLCPAWLFLDVLFSTASIWHLCAISVDRYIAIKKPIQANQYNSRATAFIKITVVWLISIGIAIPVPIKGIETNPNNITCVLTKERFGDFMLFGSLAAFFTPLAIMIVTYFLTIHALQKKAADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLQTISNEQRASKVLGIVFFLFLLMWCPFFITNITLVLCDSCNQTTLQMLLEIFVWIGYVSSGVNPLVYTLFNKTFRDAFGRYITCNYR | CCN(C(=O)N[C@@H]1C[N@@H+](C)[C@H]2C(=C1)C1=C3C(=CN=C3CC=C1)C2)CC | 0.00058 | 9.236572 | CCN(CC)C(=O)N[C@H]1C=C2C3=C4C(=CN=C4CC=C3)C[C@H]2[N@H+](C)C1 | 1.750483 |
SLLNPSNAPTRYAERSVGPFSLAAIWFAMAIQVAIFIAAGQMTSSFQVWQVIVAIAAGCTIAVILLFFTQSAAIRWGINFTVAARMPFGIRGSLIPITLKALLSLFWFGFQTWLGALALDEITRLLTGFTNLPLWIVIFGAIQVVTTFYGITFIRWMNVFASPVLLAMGVYMVYLMLDGADVSLGEVMSMGGENPGMPFSTAIMIFVGGWIAVVVSIHDIVKECKVDPNASREGQTKADARYATAQWLGMVPASIIFGFIGAASMVLVGEWNPVIAITEVVGGVSIPMAILFQVFVLLATWSTNPAANLLSPAYTLCSTFPRVFTFKTGVIVSAVVGLLMMPWQFAGVLNTFLNLLASALGPLAGIMISDYFLVRRRRISLHDLYRTKGIYTYWRGVNWVALAVYAVALAVSFLTPDLMFVTGLIAALLLHIPAMRWVAKTFPLFSEAESRNEDYL | O=C1NC(=O)[C@@H](N1)CC1=C2CC=CC=C2N=C1 | 19 | 4.721246 | O=C1NC(=O)[C@H](CC2=C3CC=CC=C3N=C2)N1 | -1.144197 |
SVGWPSRLSGVRLHLVTGKGGTGKSTIAAALALTLAAGGRKVLLVEVEGRQGIAQLFDVPPLPYQELKIATAERGGQVNALAIDIEAAFLEYLDMFYNLGIAGRAMRRIGAVEFATTIAPGLRDVLLTGKIKETVVRLDKNKLPVYDAIVVDAPPTGRIARFLDVTKAVSDLAKGGPVHAQSEGVVKLLHSNQTAIHLVTLLEALPVQETLEAIEELAQMELPIGSVIVNRNIPAHLEPQDLAKAAEGEVDADSVRAGLLTAGVKLPDADFAGLLTETIQHATRITARAEIAQQLDALQVPRLELPTVSDGVDLGSLYELSESLAQQGVR | 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 | 2 | 5.69897 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O | -0.517399 |
DPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKEGCGPQLRSGWQREIEILRTLYHEHIVKYKGCCEDSVQLVMEYVPLGSLRDYLPRHCVGLAQLLLFAQQICEGMAYLHAQHYIHRALAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKECKFYYASDVWSFGVTLYELLTYCDSNQSPHTKFTELIGQMTVLRLTELLERGERLPRPDRCPCEIYHLMKNCWETEASFRPTFQNLVPILQTAQEKYQ | Clc1cccc(c1)S(=O)(=O)Nc1ccc(cc1)C1=CC2=C(N)N=N[C@@H]2C=C1 | 0.006 | 8.221848 | NC1=C2C=C(c3ccc(NS(=O)(=O)c4cccc(Cl)c4)cc3)C=C[C@H]2N=N1 | 1.099965 |
KALSAVILAAGKGTRMYSDLPKVLHTIAGKPMVKHVIDTAHQLGSENIHLIYGHGGDLMRTHLANEQVNWVLQTEQLGTAHAVQQAAPFFKDNENIVVLYGDAPLITKETLEKLIEAKPENGIALLTVNLDNPTGYGRIIRENGNVVAIVEQKDANAEQLNIKEVNTGVMVSDGASFKKWLARVGNNNAQGEYYLTDLIALANQDNCQVVAVQATDVMEVEGANNRLQLAALERYFQNKQASKLLLEGVMIYDPARFDLRGTLEHGKDVEIDVNVIIEGNVKLGDRVKIGTGCVLKNVVIGNDVEIKPYSVLEDSIVGEKAAIGPFSRLRPGAELAAETHVGNFVEIKKSTVGKGSKVNHLTYVGDSEIGSNCNIGAGVITCNYDGANKFKTIIGDDVFVGSDTQLVAPVKVANGATIGAGTTITRDVGENELVITRVAQRHIQGWQRPI | COc1cc(cc(c1)c1c[nH]c(=O)[nH]c1=O)C(=O)Nc1ccc(cc1)NC(=O)c1ccccn1 | 0.0017 | 8.769551 | COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1 | 1.451086 |
PKKNSHQYELLKHAEATLGSGNLRQAVMLPEGEDLNEWIAVNTVDFFNQINMLYGTITEFCTEASCPVMSAGPRYEYHWADGTNIKKPIKCSAPKYIDYLMTWVQDQLDDETLFPSKIGVPFPKNFMSVAKTILKRLFRVYAHIYHQHFDSVMQLQEEAHLNTSFKHFIFFVQEFNLIDRRELAPLQELIEKL | CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CCC(=O)O)C)NC(=O)[C@H]([C@H](OP(=O)(O)O)C)[NH3+] | 0.68 | 6.167491 | CSCC[C@H](NC(=O)[C@@H]([NH3+])[C@@H](C)OP(=O)(O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O | -0.21704 |
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGETRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH | O=c1cc(oc2c1cccc2c1ccccc1)N1CCOCC1 | 4 | 5.39794 | O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12 | -0.710383 |
LFNYIYSLMDVRGKFLFFSMLFITSLSSIIISISPLILAKITDLLSGSLSNFSYEYLVLLACLYMFCVISNKASVFLFMILQSSLRINMQKKMSLKYLRELYNENITNLSKNNAGYTTQSLNQASNDIYILVRNVSQNILSPVIQLISTIVVVLSTKDWFSAGVFFLYILVFVIFNTRLTGSLASLRKHSMDITLNSYSLLSDTVDNMIAAKKNNALRLISERYEDALTQENNAQKKYWLLSSKVLLLNSLLAVILFGSVFIYNILGVLNGVVSIGHFIMITSYIILLSTPVENIGALLSEIRQSMSSLAGFIQRHAENKATSPSIPFLNMERKLNLSIRELSFSYSDDKKILNSVSLDLFTGKMYSLTGPSGSGKSTLVKIISGYYKNYFGDIYLNDISLRNISDEDLNDAIYYLTQDDYIFMDTLRFNLRLANYDASENEIFKVLKLANLSVVNNEPVSLDTHLINRGNNYSGGQKQRISLARLFLRKPAIIIIDEATSALDYINESEILSSIRTHFPDALIINISHRINLLECSDCVYVLNEGNIVASGHFRDLMVSNEYISGLASVT | 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 | 39.5 | 4.403403 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O | -1.34796 |
GSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV | N#CC1=C(N=C2C(=NC(=C2)CC)[C@@H]1[N@]1CC[C@](C1)(C)O)C(F)(F)F | 1.47 | 5.832683 | CCC1=CC2=NC(C(F)(F)F)=C(C#N)[C@@H](N3CC[C@](C)(O)C3)C2=N1 | -0.431679 |
SAMDDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFLD | COc1ccc(c(c1)c1nnc2n1c1cc(ccc1nc2C)C(=O)NCC(C)C)Cl | 0.00038 | 9.420217 | COc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(C(=O)NCC(C)C)cc4n23)c1 | 1.868214 |
GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVK | [NH3+]Cc1cc(Cl)cc(c1)c1cccc2=NCC=c12 | 44 | 4.356547 | [NH3+]Cc1cc(Cl)cc(-c2cccc3c2=CCN=3)c1 | -1.377998 |
NQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVT | ClC1=CC2=NC(=C([C@H]2C=C1)c1c(ncn1[C@H](c1ccc(cc1)Cl)C)c1ccccc1)C(=O)NCC[N@@H+]1CC[N@H+](CC1)C1CCCCC1 | 0.145 | 6.838632 | C[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1C1=C(C(=O)NCC[NH+]2CC[NH+](C3CCCCC3)CC2)N=C2C=C(Cl)C=C[C@@H]21 | 0.213214 |
SLIRKKGFYKQDVNKTAWELPKTYVSPTHVGSGAYGSVCSAIDKRSGEKVAIKKLSRPFQSEIFAKRAYRELLLLKHMQHENVIGLLDVFTPASSLRNFYDFYLVMPFMQTDLQKIMGMEFSEEKIQYLVYQMLKGLKYIHSAGVVHRDLKPGNLAVNEDCELKILDFVTRWYRAPEVILSWMHYNQTVDIWSVGCIMAEMLTGKTLFKGKDYLDQLTQILKVTGVPGTEFVQKLNDKAAKSYIQSLPQTPRKDFTQLFPRASPQAADLLEKMLELDVDKRLTAAQALTHPFFEPFRDPEEETEAQQPFDDSLEHEKLTVDEWKQHIYKEIVNFSP | O=C(Nc1cc(nn1C)C(C)(C)C)Nc1ccc(cc1)Sc1ccncc1 | 1.9 | 5.721246 | Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Sc2ccncc2)cc1 | -0.503118 |
NPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGEVYEGQVSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEY | Fc1ccc(c(c1)[C@H](Oc1cc(cnc1N)c1cccc(c1)S(=O)(=O)C)C)n1nccn1 | 0.0002 | 9.69897 | C[C@@H](Oc1cc(-c2cccc(S(C)(=O)=O)c2)cnc1N)c1cc(F)ccc1-n1nccn1 | 2.046916 |
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | CC[C@@H](CNC(=O)C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NS(=O)(=O)N(C)C)Cc1ccccc1)CCCCNC(=S)NC)CC(C)C)O)C | 0.069 | 7.161151 | CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=S)NC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N(C)C | 0.419974 |
MLSFQYPDVYRDETAIQDYHGHKVCDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILSDDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTHDGKGMFYNAYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLQQESNGITGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRHSPNYRLINIDFTDPEESKWKVLVPEHEKDVLEWVACVRSNFLVLCYLHDVKNTLQLHDLATGALLKIFPLEVGSVVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPRVFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISITPNYSVSRLIFVRHMGGVLAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKEGYTSPKRLTINGGSNGGLLVATCANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYGCSDSKQHFEWLIKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSLKFIATLQYIVGRSRKQNNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNIDWIP | OC[C@@H]([C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)NCc1ccccc1)O | 0.000055 | 10.259637 | O=C(NCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1[C@@H](O)CO | 2.406348 |
APRSVDWREKGYVTPVKNQGQCGSWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV | CSC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCCc1ccccc1)Cc1ccccc1)CCCNC(=N)N)NC(=O)Cc1ccc(cc1)c1ccccc1 | 0.019 | 7.721246 | CSC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1 | 0.77904 |
RVKIGHYVLGDTLGVGTFGKVKIGEHQLTGHKVAVKILNRQKIRSLDVVGKIKREIQNLKLFRHPHIIKLYQVISTPTDFFMVMEYVSGGELFDYICKHGRVEEMEARRLFQQILSAVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSCGVILYALLCGTLPFDDEHVPTLFKKIRGGVFYIPEYLNRSVATLLMHMLQVDPLKRATIKDIREHEWFKQDLPSYLFPEDPSYDANVIDDEAVKEVAYHLIIDNRRIMNQASEFYLASSPLKPHPERMPPLIADAVKKAKWHLGIRSQSKPYDIMAEVYRAMKQLDFEWKVVNAYHLRVRRKNPVTGNYVKMSLQLYLVDNRSYLLDFKSIDLGSHTMDFFEMCASLITTLA | N#Cc1c(O)nc2c(c1O)c(cs2)c1ccc(cc1)c1ccccc1O | 0.4 | 6.39794 | N#Cc1c(O)nc2scc(-c3ccc(-c4ccccc4O)cc3)c2c1O | -0.069304 |
SWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYDPSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADDHGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGEPNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPPLLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLKGRKVRASFH | O=C(c1ccc(c(c1)Cl)S(=O)(=O)N)Cn1cnc2c1cccc2 | 0.0189 | 7.723538 | NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl | 0.780509 |
SVVIVGKISFCPKDVLGHGAEGTIVYRGMFDNRDVAVKRILPECFRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAHLGLEPITLLQQTTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMISDFGLCKKVGRHSFSRRSGVPGTEGWIAPEMLSENPTYTVDIFSAGCVFYYVISEGSHPFGKSLQRQANILLGACSLDCLHPEKHEDVIARELIEKMIAMDPQKRPSAKHVLKHPFFWSLEKQLQFFQDVSDRIEKESLDGPIVKQLERGGRAVVKMDWRENITVPLQTDLRKFRTYKGGSVRDLLRAMRNKKHHYRELPAEVRETLGSLPDDFVCYFTSRFPHLLAHTYRAMELCSHERLFQPYYFHE | Clc1cc(NCC2CC2)c2n(n1)c(cn2)[C@@H]1C=CC2=NN=CC2=C1 | 0.303 | 6.518558 | Clc1cc(NCC2CC2)c2ncc([C@@H]3C=CC4=NN=CC4=C3)n2n1 | 0.008021 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT | [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)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)CS)C(C)C)CS)Cc1ccc(cc1)O)CC(=O)N)C(C)C)CCC(=O)N)CS | 1.96 | 5.707744 | CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)C[NH3+])C(C)C)C(C)C)C(N)=O | -0.511774 |
Subsets and Splits
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