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 |
|---|---|---|---|---|---|
NLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQS | CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(\c1ccccc1)/Nc1ccc(cc1)C[NH+]1CCCCC1)/C(=O)N2 | 0.01 | 8 | CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccc(C[NH+]3CCCCC3)cc1)c1ccccc1)C(=O)N2 | 0.957743 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACDEFRTAAVEGPFVTLDMEDCGY | FCCCC#Cc1cc(ccc1F)[C@]1(NC(=N)N(C1=O)C)c1ccc(cc1)OC(F)F | 0.014 | 7.853872 | CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CCCCF)c2)C1=O | 0.864063 |
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVK | OC(=O)c1ccc2c(c1)nc(c1c2cnc(n1)NC1CC1)Nc1cccc(c1)C(F)(F)F | 0.00091 | 9.040958 | O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc12 | 1.625079 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | Brc1cc2OCOc2cc1Sc1nc2c(n1CCC[NH2+]C(C)C)ncnc2N | 0.2 | 6.69897 | CC(C)[NH2+]CCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21 | 0.12368 |
PSNNRYDVTEWPAGNPAKDIGEVINSIIADIKARQGAADVDDGGKPGAVIYLPPGDYHLRTQVLIDISFLRIEGSGHGFTSSSIRFNVPEEEWPDLHELWPGGSRVIVDLPAGGAGDSAAGAAFLVAREGSPRISSVEFSNFCIDGLHFTADGSGRHPENTYANGKTGIHVASANDSFRVTDMGFVYLENALTIHKADALSIHHNFIAECGSCIELRGWGQASKITDNLVGAGPRGHSIYAENHGGLLVTANNVFPRGASSVHFKGVTRSSVTNNRLHAFYPGMVRLEENSSENLVATNHFLRDHEPWTPFFGVDNGLDDLTGLLSISGNNNSVIGNHFSEVVDANEIRPEGATPVIIRLTAGTGNFVSTNHVVAMDVDAASSDSAFEAQVDALLATDLAVTAVLVDPGSARNTILDSGSDTQVVADRAVNAIRATPTV | OC[C@H]1O[C@@]2([C@H]([C@@H]1O)O[C@@]1(CO2)O[C@@H]([C@H]([C@@H]1O)O)CO)CO | 50.099998 | 4.300162 | OC[C@H]1O[C@@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O2)[C@@H](O)[C@@H]1O | -1.414145 |
ISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDEKIP | OC[C@H]1O[C@@]2(NC(=S)NC2=O)[C@@H]([C@H]([C@@H]1O)O)O | 2.3 | 5.638272 | O=C1NC(=S)N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O | -0.556311 |
SWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEN | OCc1c(ccnc1n1ncc2c(c1=O)c(F)cc(c2)C(C)(C)C)C1=C[C@@H](C(=O)N(C1)C)Nc1ccncn1 | 0.0072 | 8.142668 | CN1CC(c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)=C[C@H](Nc2ccncn2)C1=O | 1.049204 |
MPFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHNKIWVIPERDTFTNPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESLEVDTNPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFKVNTNAYYEMSGLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLKNFTGLF | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)CCSC)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CCCNC(=N)N)C | 95 | 4.022276 | CSCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)[C@@H](C)O)C(N)=O | -1.592292 |
EDWDLVQTLGEVQLAVNRVTEEAVAVKIVNIKKEICINKMLNHENVVKFYGHRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKK | N#Cc1ncc(nc1)Nc1ncnc(c1)NCC1CC[NH2+]CC1 | 0.13 | 6.886056 | N#Cc1cnc(Nc2cc(NCC3CC[NH2+]CC3)ncn2)cn1 | 0.243617 |
HHQTMPSDLTQDEFTQLSQSIAEFHTYQLGNGRCSSLLAQRIHAPPETVWSVVRRFDRPQIYKHFIKSCNVSEDFEMRVGCTRDVNVISGLPANTSRERLDLLDDDRRVTGFSITGGEHRLRNYKSVTTVHRFEKRIWTVVLESYVVDVPEGNSEEDTRLFADTVIRLNLQKLASITEAMNR | Brc1ccc(c2c1cccc2)S(=O)(=O)NCc1ccccn1 | 1.14 | 5.943095 | O=S(=O)(NCc1ccccn1)c1ccc(Br)c2ccccc12 | -0.360895 |
MQKLTVGLIGNPNSGKTTLFNQLTGARQKEGIFATTDHQVTLVDLPGTYSLTTISSDEQIACHYILSGDADMLINVVDASNLERNLYLTLQLLELGIPCVVALNMLDIAEKQQVRIDIDALAARLGCPVIPLVSTRGRGIEALKIALDRHQANSDLELVHYPQPLLREADLLAQQMSAQIPPRQRRWLGLQMLEGDIYSRAYAGDAADKLDIALANLSDEIDDPALHIADARYQTIAAICDAVSNTLT | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(NP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O | 4.1 | 5.387216 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 | -0.717258 |
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDDMDDVVDADEYLIP | OC[C@H](c1ccccc1)Nc1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1 | 0.393 | 6.405607 | OC[C@@H](Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12)c1ccccc1 | -0.064389 |
QVQLQQSGDELVKPGASVKLSCTVSGFNIKDDFIHWMKQRPEQGLEWIGRIDPANGYTKYAPKFQDKATMTADTSSNTAYLQLSSLASEDAAVYYCATYGVAYWGQGTLVTVSA | CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CCC(=O)O)C)CCSC)CO)CCCNC(=N)N)CCCNC(=N)N)[C@H](CC)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(=O)N)C)Cc1ccc(cc1)O)CC(=O)N | 0.064 | 7.19382 | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O | 0.440918 |
AKYTGKCTKSKNECKYKNDAGKDTFIKCPKFDNKKCTKDNNKCTVDTYNNAVDCD | Oc1c2Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc5c(c(Cc1cc(c2)S(=O)(=O)O)cc(c5)S(=O)(=O)O)O)cc(c4)S(=O)(=O)O)O)c3O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O | 15.4 | 4.812479 | O=S(=O)(O)c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)C2 | -1.085709 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1ncnc2N | 41 | 4.387216 | CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)ncnc21 | -1.358337 |
GSVTEFLKPRLVDIEQVSSTHAKVTLEPLERGFGHTLGNALRRILLSSMPGCAVTEVEIDGVLHEYSTKEGVQEDILEILLNLKGLAVRVQGKDEVILTLNKSGIGPVTAADITHDGDVEIVKPQHVICHLTDENASISMRIKVQRGRGYVPASTRIHSEEDERPIGRLLVDACYSPVERIAYNVEAARVEQRTDLDKLVIEMETNGTIDPEEAIRRAATILAEQLEAFVDLRDVRQPEVKEEKPEFDPILLRPVDDLELTVRSANCLKAEAIHYIGDLVQRTEVELLKTPNLGKKSLTEIKDVLASRGLSLGMRLENWPPAS | CO[C@H]1CCO[C@@]2(C)Oc3c(C2=O)c2c(O)c(C[NH2+][N@@H+]4CC[N@H+](CC4)C)c(c(c2c(c3C)O)O)NC(=O)[C@@H](CCC[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)C | 0.012 | 7.920819 | CO[C@H]1CCO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C[NH2+][NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)[C@H](C)CCC[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | 0.906981 |
MDTSKLKPNDPRVKYETKQIRGKTYSYILGEPAGPKLETVVLVHGWPDMAFGWRHQIPYLMSLGFQVVAPNMLGYAGTDAPRDLSQFTLKSVSADIAELARSFVGQDGQIVLGGHDWGGAVVWRTAYYHPELVKAVFSVCTPLHPLSAEYKPLEDIVAAGHMLNFKYQLQLKGPDVEARIQGKDMLRRFFRAMFGGRGPNGEAGFSTSDGVHFDVLDKIGAPPLLDEQELEYYVEQYALQEAPELRGPLNWYRTRELNAKDEMDRAKNGPPLRFEMPALFVAASKDNALPPAMSKGMDAFYKDLTRAEVDATHWALTQAGDEVNRVIGEWLNKALG | O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)N[C@@H]1CC[C@H](CC1)Oc1ccc(cc1)C(=O)O | 0.3579 | 6.446239 | O=C(N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2 | -0.038341 |
LDELKKEVSMDDHKLSLDELHNKYGTDLTRGLTNARAKEILARDGPNSLTPPPTTPEWIKFCRQLFGGFSILLWIGAILCFLAYGIQAATEDEPANDNLYLGVVLSTVVIVTGCFSYYQEAKSSRIMDSFKNMVPQQALVIRDGEKSTINAEFVVAGDLVEVKGGDRIPADLRIISAHGCKVDNSSLTGESEPQTRSPEFSSENPLETRNIAFFSTNCVEGTARGVVVYTGDRTVMGRIATLASGLEVGRTPIAIEIEHFIHIITGVAVFLGVSFFILSLILGYSWLEAVIFLIGIIVANVPEGLLATVTVCLTLTAKRMARKNCLVKNLEAVETLGSTSTICSDKTGTLTQNRMTVAHMWFDNQIHEADTTENQSGAAFDKTSATWSALSRIAALCNRAVFQAGQDNVPILKRSVAGDASESALLKCIELCCGSVQGMRDRNPKIVEIPFNSTNKYQLSIHENEKSSESRYLLVMKGAPERILDRCSTILLNGAEEPLKEDMKEAFQNAYLELGGLGERVLGFCHFALPEDKYNEGYPFDADEPNFPTTDLCFVGLMAMIDPPRAAVPDAVGKCRSAGIKVIMVTGDHPITAKAIAKGVGIISEGNETIEDIAARLNIPIGQVNPRDAKACVVHGSDLKDLSTEVLDDILHYHTEIVFARTSPQQKLIIVEGCQRQGAIVAVTGDGVNDSPALKKADIGVAMGISGSDVSKQAADMILLDDNFASIVTGVEEGRLIFDNLKKSIAYTLTSNIPEITPFLVFIIGNVPLPLGTVTILCIDLGTDMVPAISLAYEQAESDIMKRQPRNPKTDKLVNERLISMAYGQIGMIQALGGFFSYFVILAENGFLPMDLIGKRVRWDDRWISDVEDSFGQQWTYEQRKIVEFTCHTSFFISIVVVQWADLIICKTRRNSIFQQGMKNKILIFGLFEETALAAFLSYCPGTDVALRMYPLKPSWWFCAFPYSLIIFLYDEMRRFIIRRSPGGWVEQETYY | OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O | 0.0007 | 9.154902 | C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O | 1.698126 |
QGLAMYLQENGIDCPKCKFSYALARGGCMHFHCTQCRHQFCSGCYNAFYAKNKCPEPNCRVKKSLHGHHPRDCLFYLRDWTALRLQKLLQDNNVMFNTEPPGCRVIEQRDEACGKETPAGYAGLCQAHYKEYLVSLINAHSLDPATLYEVEELETATERYLHVRPQPLAGEDPPAYQARLLQKLTEEVPLGQSIPRRRK | COC(=O)CCCNC(=O)c1cc2CCCc2[nH]c1=O | 400 | 3.39794 | COC(=O)CCCNC(=O)c1cc2c([nH]c1=O)CCC2 | -1.992541 |
WSAEDKHKEGVNSHLWIVNRAIDIMSRNTTLVKQDRVAQLNEWRTELENGIYAANYENPYYDNSTFASHFYDPDNGKTYIPFAKQAKETGAKYFKLAGESYKNKDMKQAFFYLGLSLHYLGDVNQPMHAANFTNLSYPQGFHSKYENFVDTIKDNYKVTDGNGYWNWKGTNPEEWIHGAAVVAKQDYSGIVNDNTKDWFVKAAVSQEYADKWRAEVTPMTGKRLMDAQRVTAGYIQLWFDTYGDR | CCCCC(=O)O[C@@H](CO[P@@](=S)(OCC[N+](C)(C)C)S)COC(=O)CCCC | 1,210 | 2.917215 | CCCCC(=O)OC[C@H](CO[P@](=S)(S)OCC[N+](C)(C)C)OC(=O)CCCC | -2.300724 |
MGKSEEELSDLFRMFDKNADGYIDLDELKIMLQATGETITEDDIEELMKDGDKNNDGRIDYDEFLEFMKGVE | Oc1cc(O)c2c(c1)O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O | 1,100 | 2.958607 | O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | -2.274188 |
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG | CNC(=O)c1cnc(c2c1sc(c2)c1ccc(cc1)N1CCOCC1)N | 0.031 | 7.508638 | CNC(=O)c1cnc(N)c2cc(-c3ccc(N4CCOCC4)cc3)sc12 | 0.642741 |
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEASAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYREQIKRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTRQGVEDAFYTLVREIRQH | O=C([C@H](CC1=CN=C2[C@@H]1C=CC=C2)[NH3+])N[C@@H]1CC[N@@H+](CC1)Cc1c[nH]c2c1cccc2 | 279 | 3.554396 | [NH3+][C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)NC1CC[NH+](Cc2c[nH]c3ccccc23)CC1 | -1.89224 |
QLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDL | COc1cc2[C@H](CC(=O)O)C=Nc2cc1 | 72.800003 | 4.137868 | COc1ccc2c(c1)[C@H](CC(=O)O)C=N2 | -1.518188 |
HMSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE | Cc1cnccc1c1nc(c2n1c1cc(cc(c1nc2C)Cl)C(F)(F)F)C | 0.0007 | 9.154902 | Cc1cnccc1-c1nc(C)c2c(C)nc3c(Cl)cc(C(F)(F)F)cc3n12 | 1.698126 |
LEVLFQGPVNALVSHLLVVEPEKLYAMAVATLCDLFDREIVVTISWAKSIPGFSSLSLSDQMSVLQSVWMEVLVLGVAQRSLPLQDELAFAEDLVLDEEGARAAGLGELGAALLQLVRRLQALRLEREEYVLLKALALANSDSVHIEDAEAVEQLREALHEALLEYEAGRRRAGRLLLTLPLLRQTAGKVLAHFYGVKLEGKVPMHKLFLEMLEA | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@H](O)C)CC(C)C)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CCC(=O)O)CC(C)C)CC(C)C | 0.6 | 6.221849 | CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O | -0.182192 |
LDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKG | CC[C@@H]([C@@H]1NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC[C@H](NC1=O)C(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N2)C)NC(=O)CNC(=O)[C@H](CO)[NH3+])CCCNC(=N)N)C(C)C)C | 0.21 | 6.677781 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 | 0.110096 |
AGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADTRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGY | OC[C@@H](N1CC=C(CC1=O)c1ccnc(n1)Nc1ccnn1C)c1ccc(c(c1)F)Cl | 0.0031 | 8.508638 | Cn1nccc1Nc1nccc(C2=CCN([C@H](CO)c3ccc(Cl)c(F)c3)C(=O)C2)n1 | 1.28382 |
KKRPEDFKFGKILGEGSFSTTVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSNSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT | C[NH+]1CCN(CC1)c1ccc(cc1)Nc1ncc2c(n1)c1n(C)nc(c1cc2)C(=O)NCc1ccnc(c1)C | 0.713 | 6.146911 | Cc1cc(CNC(=O)c2nn(C)c3c2ccc2cnc(Nc4ccc(N5CC[NH+](C)CC5)cc4)nc23)ccn1 | -0.230234 |
MYLRITNIVESSFFTKFIIYLIVLNGITMGLETSKTFMQSFGVYTTLFNQIVITIFTIEIILRIYVHRISFFKDPWSLFDFFVVAISLVPTSSGFEILRVLRVLRLFRLVTAVPQMRKIVSALISVIPGMLSVIALMTLFFYIFAIMATQLFGERFPEWFGTLGESFYTLFQVMTLDDWSNGIVRPLMEVYPYAWVFFIPFIFVVTFVMINLVVAIIVD | CCOC(=O)C1=C(COCC[NH+](C)C)NC(=C([C@H]1c1ccccc1Br)C(=O)OC)C | 0.194 | 6.712198 | CCOC(=O)C1=C(COCC[NH+](C)C)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Br | 0.13216 |
TLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE | O=C(C1=N[C@@H]2C(=N1)C=CC=C2)c1ccc(cc1)Oc1nccnc1N1CCOCC1 | 0.0045 | 8.346787 | O=C(C1=N[C@H]2C=CC=CC2=N1)c1ccc(Oc2nccnc2N2CCOCC2)cc1 | 1.180061 |
ISEGTTLKDLIYDMTTSGSGSGLPLLVQRTIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDINHRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQEG | COCc1cccc(c1)c1c(=O)n(n(c1c1ccc2c(c1)nccn2)C)C | 0.035 | 7.455932 | COCc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1 | 0.608952 |
VNKRMSMVVSGLTPEEFMLVYKFARKHHITLTNLITEETTHVVMKTDAEFVCERTLKYFLGIAGGKWVVSYFWVTQSIKERKMLNEHDFEVRGDVVNGRNHQGPKRARESQDRKIFRGLEICCYGPFTNMPTDQLEWMVQLCGASVVKELSSFTLGTGVHPIVVVQPDAWNGFHAIGQMCEAPVVTREWVLDSVALYQCQELDTYLIPQIP | SC[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)O)Cc1ccccc1)CCC(=O)N)COP(=O)(O)O)NC(=O)[C@@H]([NH3+])C | 28.200001 | 4.549751 | C[C@H]([NH3+])C(=O)N[C@@H](CS)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O | -1.254139 |
HMSISRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQSMIPQLMEKFQF | OC(=O)Cc1ccc(cc1)Nc1nc(nc(n1)c1cccc(c1)Cl)C1CC1 | 0.237 | 6.625252 | O=C(O)Cc1ccc(Nc2nc(-c3cccc(Cl)c3)nc(C3CC3)n2)cc1 | 0.076421 |
KWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKEMRDEGAHIIDIGGSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRMAKMMDAMIGK | N=C1NC(=O)C2=NC(=CN([C@@H]2N1)C)C(=O)O | 32.400002 | 4.489455 | CN1C=C(C(=O)O)N=C2C(=O)NC(=N)N[C@H]21 | -1.292794 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESRSHHHH | O=C([C@@H]1[NH2+]C[C@@]2(C1)C(=O)Nc1c2cccc1)OC1CCOCC1 | 32 | 4.49485 | O=C(OC1CCOCC1)[C@H]1C[C@]2(C[NH2+]1)C(=O)Nc1ccccc12 | -1.289335 |
DMISVFIGTWNMGSVPPPKNVTSWFTSKGLGKTLDETIPHDIYVFGTQENSVGDREWLDLLRGGLKELTDLDYRPIAMQSLWNIKVAVLVKPEHENRISHVSTSSVKTNKGAVGVSFMFNGTSFGFVNCHLTSGNEKTARRNQNYLDILRLLSLDISLRFTHLFWFGDLNYRLDMDIQEILNYISRKEFEPLLRVDQLNLEREKHKVFLRFSEEEISFPPTYRYERGSRDTYAWHKQKPTGVRTNVPSWCDRILWKSYPETHIICNSYGCTDDIVTSDHSPVFGTFEVGVTS | OP(=O)(Oc1cc(cc(c1c1cc(cc(c1)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O | 24.799999 | 4.605548 | O=P(O)(O)Oc1cc(OP(=O)(O)O)cc(-c2c(OP(=O)(O)O)cc(OP(=O)(O)O)cc2OP(=O)(O)O)c1 | -1.218369 |
IRTEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGELISDAEADVREDDSYLFDLDNKDGEVYCIDARYYGNISRFINHLCDPNIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQCGSEKCKHSAEAIALEQSR | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CO)CCSC)CCCNC(=N)N)C)[C@H](O)C)CCC(=O)N)[NH3+] | 2.3 | 5.638272 | CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CCCC[NH3+])[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O | -0.556311 |
EQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF | CC[C@@H]([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)NCC(=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@H](CC)C)C(=O)O)C)C)CCCNC(=N)N)CCCNC(=N)N)[C@H](O)C)CCCNC(=N)N)CO)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](O)C)[NH3+])Cc1ccc(cc1)O)C)CC(=O)O)Cc1ccccc1)C | 29.6 | 4.528708 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)O | -1.267629 |
GIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGP | OCCN(S(=O)(=O)c1ccc(cc1)c1ccccc1)CC(=O)N=O | 0.018 | 7.744728 | O=NC(=O)CN(CCO)S(=O)(=O)c1ccc(-c2ccccc2)cc1 | 0.794093 |
ERDCRVSSFRVKENFDKARFSGTWYAMAKKDPEGLFLQDNIVAEFSVDETGQMSATAKGRVRLLNNWDVCADMVGTFTDTEDPAKFKMKYWGVASFLQKGNDDHWIVDTDYDTYAVQYSCRLLNLDGTCADSYSFVFSRDPNGLPPEAQKIVRQRQEELCLARQYRLIVHNGYC | O=C(N1CCC(CC1)c1ccccc1C(F)(F)F)Nc1ccccc1C(=O)O | 0.0083 | 8.080922 | O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1 | 1.00962 |
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | COC(=O)Nc1ccc2-c3cnc([nH]3)[C@H](C/C=C/CCC(=O)Nc2c1)N1CC[C@@H](OC1=O)c1cccc(c1)Cl | 0.017 | 7.769551 | COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3cccc(Cl)c3)OC1=O)c1ncc-2[nH]1 | 0.810007 |
SGKVVKFSYMWTINNFSFCREEMGEVIKSSTFSSGANDKLKWCLRVNPKGLDEESKDYLSLYLLLVSCPKSEVRAKFKFSILNAKGEETKAVESQRAYRFVQGKDWGFKKFIRRDFLLDEANGLLPDDKLTLFCEVSVVQD | CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](O)C)[C@H](O)C)[C@H](O)C)CC(=O)O)C)[NH3+] | 13 | 4.886056 | CCCC[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O | -1.038541 |
VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGWVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACALRKKATVFRQQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNAMKLVVQAGLFHGNEMLCKTVSSSEVNVCPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYLPEVAPVYFPALEKILELLREILERELYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFRVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESW | NC(=O)c1cnn(c1)c1nc(cnc1N)c1nn(c(n1)C1(CC1)c1ccccc1)C | 0.002 | 8.69897 | Cn1nc(-c2cnc(N)c(-n3cc(C(N)=O)cn3)n2)nc1C1(c2ccccc2)CC1 | 1.405838 |
MEMQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEKM | CCn1c2cc(NC(=O)C[N@@H+]3CC[N@H+](CC3)C)c(cc2n(c(=O)c1=O)CC)N1CCCCC1 | 7.1 | 5.148742 | CCn1c(=O)c(=O)n(CC)c2cc(N3CCCCC3)c(NC(=O)C[NH+]3CC[NH+](C)CC3)cc21 | -0.870139 |
SLDFALSLLRRNVRQVQTDQGHFTMLGVRDRLAVLPRHSQPGKTIWIEHKLVNILDAVELVDEQGVNLELTLITLDTNEKFRDITKFIPENISTASDATLVINTEHMPSMFVPVGDVVQYGFLNLSGKPTHRTMMYNFPTKAGQCGGVVTSVGKVIGIHIGGNGRQGFCAGLKRSYFA | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC1CC1 | 14.71 | 4.832387 | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC1CC1 | -1.072947 |
KELKFVTLVFRHGDRSPIDTFPTDPIKESSWPQGFGQLTQLGMEQHYELGEYIRKRYRKFLNESYKHEQVYIRSTDVDRTLMSAMTNLAALFPPEGVSIWNPILLWQPIPVHTVPLSEDQLLYLPFRNCPRFQELESETLKSEEFQKRLHPYKDFIATLGKLSGLHGQDLFGIWSKVYDPLYCESVHNFTLPSWATEDTMTKLRELSELSLLSLYGIHKQKEKSRLQGGVLVNEILNHMKRATQIPSYKKLIMYSAHDTTVSGLQMALDVYNGLLPPYASCHLTELYFEKGEYFVEMYYRNETQHEPYPLMLPGCSPSCPLERFAELVGPVIPQDWSTECMT | CCCNC(=O)[C@@H]([C@H](C(=O)O)O)O | 25 | 4.60206 | CCCNC(=O)[C@H](O)[C@@H](O)C(=O)O | -1.220605 |
TRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAATTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASETVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA | Cn1ncc(c1)c1cccc(n1)C(=O)Nc1cn(nc1C(=O)N)C | 0.036 | 7.443697 | Cn1cc(-c2cccc(C(=O)Nc3cn(C)nc3C(N)=O)n2)cn1 | 0.601109 |
KIPRGNGPYSVGCTDLMFDHTNKGTFLRLYYPSQRLDTLWIPNKEYFWGLSKFLGTHWLMGNILRLLFGSMTTPANWNSPLRPGEKYPLVVFSHGLGAFRTLYSAIGIDLASHGFIVAAVEHRDRSASATYYFKDQSAAEIGDKSWLYLRTLKQEEETHIRNEQVRQRAKECSQALSLILDIDHGKPVKNALDLKFDMEQLKDSIDREKIAVIGHSFGGATVIQTLSEDQRFRCGIALDAWMFPLGDEVYSRIPQPLFFINSEYFQYPANIIKMKKCYSPDKERKMITIRGSVHQNFADFTFATGKIIGHMLKLKGDIDSNVAIDLSNKASLAFLQKHLGLHKDFDQWDCLIEGDDENLIPGTNINTT | CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Oc1ccc2c(c1)cccc2 | 3.431 | 5.464579 | CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)cc1 | -0.667662 |
RGSHMTPKDDEFYQQWQLKYPKLILREASSVSEELHKEVQEAFLTLHKHGCLFRDLVRIQGKDLLTPVSRILIGNPGCTYKYLNTRLFTVPWPVKGSNITEAEIAAACETFLKLNDYLQIETIQALEELAAKEKANDEVDIKSRAAYNVTLLNFMDPQKMPYLKEEPYFGMGKMAVSWHHDENLVDRSAVAVYSYSCELEGRDPDIWHVGFKISWDIETPGLAIPLHQGDCYFMLDDLNATHQHCVLAGSQPRFSSTHRVAECSTGTLDYILQRCQLALQNVCDDVDNDDVSLKSFEPAVLKQGEEIHNEVEFEWLRQFWFQGNRYRKCTDWWCQPMAQLEALWKKMEGVTNAVLHEVKREGLPVEQRNEILTAILASLTARQNLRREWHARCQSRIARTLPADQKPECRPYWEKDDASMPLPFDLTDIVSELRGQLLEA | OC(=O)CNC(=O)c1ncccc1O | 15 | 4.823909 | O=C(O)CNC(=O)c1ncccc1O | -1.078382 |
LPEDPKWEFPRDKLTLGKPLGEGCFGQVVMAEAVGIDKDKPKEAVTVAVKMLKDDATEKDLSDLVSEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLRARRPPEQMTFKDLVSCTYQLARGMEYLASQKCIHRDLAARNVLVTENNVMKIADFGLARDINNIDYYKKTTNGRLPVKWMAPEALFDRVYTHQSDVWSFGVLMWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRILTLTT | Nc1ncc2c(-c3ccccc3[C@@H](C2)c2ccccc2)n1 | 5 | 5.30103 | Nc1ncc2c(n1)-c1ccccc1[C@H](c1ccccc1)C2 | -0.77251 |
MGKSEEELSDLFRMFDKNADGYIDLDELKIMLQATGETITEDDIEELMKDGDKNNDGRIDYDEFLEFMKGVE | Oc1ccc(cc1)/C=C/c1cc(O)cc(c1)O | 243 | 3.614394 | Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | -1.853777 |
QCQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVDQWKKKAELYRTNVLLIPLGDDFRFKQNTEWDVQRVNYERLFEHINSQAHFNVQAQFGTLQEYFDAVHQAERAGQAEFPTLSGDFFTYADRSDNYWSGYYTSRPYHKRMDRVLMHYVRAAEMLSAWHSWDGMARIEERLEQARRELSLFQHHDGITGTAKTHVVVDYEQRMQEALKACQMVMQQSVYRLLTKPSIYSPDFSFSYFTLDDSRWPGSGVEDSRTTIILGEDILPSKHVVMHNTLPHWREQLVDFYVSSPFVSVTDLANNPVEAQVSPVWSWHHDTLTKTIHPQGSTTKYRIIFKARVPPMGLATYVLTISDSKPEHTSYASNLLLRKNPTSLPLGQYPEDVKFGDPREISLRVGNGPTLAFSEQGLLKSIQLTQDSPHVPVHFKFLKYGVRSHGDRSGAYLFLPNGPASPVELGQPVVLVTKGKLESSVSVGLPSVVHQTIMRGGAPEIRNLVDIGSLDNTEIVMRLETHIDSGDIFYTDLNGLQFIKRRRLDKLPLQANYYPIPSGMFIEDANTRLTLLTGQPLGGSSLASGELEIMQDRRLASDDERGLGQGVLDNKPVLHIYRLVLEKVNNCVRPSKLHPAGYLTSAAHKASQSLLDPLDKFIFAENEWIGAQGQFGGDHPSAREDLDVSVMRRLTKSSAKTQRVGYVLHRTNLMQCGTPEEHTQKLDVCHLLPNVARCERTTLTFLQNLEHLDGMVAPEVCPMETAAYVSSHSS | O[C@@H]1C[N@@H+]2[C@@H]([C@@H]1O)[C@H](O)CC[C@H]2CC(=O)c1ccc(cc1)C(C)(C)C | 0.25 | 6.60206 | CC(C)(C)c1ccc(C(=O)C[C@@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)C[N@@H+]23)cc1 | 0.061553 |
KDQEIKKLVDQNFKPLLEKYDVPGMAVGVIQNNKKYEMYYGLQSVQDKKAVNSNTIFELGSVSKLFTATAGGYAKNKGKISFDDTPGKYWKELKNTPIDQVNLLQLATYTSGNLALQFPDEVQTDQQVLTFFKDWKPKNPIGEYRQYSNPSIGLFGKVVALSMNKPFDQVLEKTIFPALGLKHSYVNVPKTQMQNYAFGYNQENQPIRVNPGPLDAPAYGVKSTLPDMLSFIHANLNPQKYPTDIQRAINETHQGRYQVNTMYQALGWEEFSYPATLQTLLDSNSEQIVMKPNKVTAISKEPSVKMYHKTGSTSGFGTYVVFIPKENIGLVMLTNKRIPNEERIKAAYVVLNAIK | OB(OP(=O)(O)O)CNS(=O)(=O)c1ccc(cc1)c1n[nH]nn1 | 0.038 | 7.420217 | O=P(O)(O)OB(O)CNS(=O)(=O)c1ccc(-c2nn[nH]n2)cc1 | 0.586056 |
LDLPLDPLWEFPRDRLVLGKPLGEGAFGQVVRAEAFGMDPARPDQASTVAVKMLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECAAKGNLREFLRARRPPGPLSFPVLVSCAYQVARGMQYLESRKCIHRDLAARNVLVTEDNVMKIADFGLARGVHHIDYYKKTSNGRLPVKWMAPEALFDRVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAV | C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc2n1nccc2)C | 0.016 | 7.79588 | Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 | 0.826886 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | Cc1ccc(cc1NS(=O)(=O)C)Nc1ncnc(c1)c1ccccc1 | 24 | 4.619789 | Cc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1NS(C)(=O)=O | -1.209239 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC(=O)N[C@@H](C(C)(C)C)C(=O)N[N@@H+](C[C@](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(Cc1ccccc1)O)Cc1ccc(cc1)c1ccccn1 | 0.012 | 7.920819 | COC(=O)N[C@H](C(=O)N[N@H+](Cc1ccc(-c2ccccn2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C | 0.906981 |
SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLGKALDCQIYGACYSIEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRARSVRAKLLSQGGRAAICGRYLFNWAVRTKLKLTPIPLDLSGWFVAGYSGGDIYHS | CCCCN(C(=O)c1c(cccc1F)OCC(=O)N[C@@H](Cc1ccccc1)CO)C | 0.8 | 6.09691 | CCCCN(C)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1 | -0.262288 |
MEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHSSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM | C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccc(cc1)C(P(=O)(O)O)(F)F)[NH3+] | 2.13 | 5.67162 | C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N[C@@H](C)C(=O)O | -0.534932 |
FTTGLVYDTLMLKHQCTCGSSSSHPEHAGRIQSIWSRLQETGLRGKCECIRGRKATLEELQTVHSEAHTLLYGTNPLSVFVRLPCGGVGVDSDTIWNEVHSAGAARLAVGCVVELVFKVATGELKNGFAVVRPPGHHAEESTPMGFCYFNSVAVAAKLLQQRLSVSKILIVDWDVHHGNGTQQAFYSDPSVLYMSLHRYDDGNFFPGSGAPDEVGTGPGVGFNVNMAFTGGLDPPMGDAEYLAAFRTVVMPIASEFAPDVVLVSSGFDAVEGHPTPLGGYNLSARCFGYLTKQLMGLAGGRIVLALEGGYDLTAICDASEACVSALLGNELDPLPEKVLQQRPNANAVRSMEKVMEIHSKYWRCLQRTTSTAGRSLIEAQTCENEEA | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=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)Cc1ccc(cc1)O)CO)CCCNC(=N)N)[C@H](CC)C)CCC(=O)N)[C@H](O)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](CC1=NC=NC1)[NH3+])CCCNC(=N)N)CO)C | 2.23 | 5.651695 | CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CC1=NC=NC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC | -0.547706 |
DKICLGHHAVANGTIVKTLTNEQEEVTNATETVESTGINRLCMKGRKHKDLGNCHPIGMLIGTPACDLHLTGMWDTLIERENAIAYCYPGATVNVEALRQKIMESGGINKISTGFTYGSSINSAGTTRACMRNGGNSFYAELKWLVSKSKGQNFPQTTNTYRNTDTAEHLIMWGIHHPSSTQEKNDLYGTQSLSISVGSSTYRNNFVPVVGARPQVNGQSGRIDFHWTLVQPGDNITFSHNGGLIAPSRVSKLIGRGLGIQSDAPIDNNCESKCFWRGGSINTRLPFQNLSPRTVGQCPKYVNRRSLMLATGMRNVPE | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O | 0.86 | 6.065502 | CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -0.282423 |
LRITNIVESSFFTKFIIYLIVLNGITMGLETSKTFMQSFGVYTTLFNQIVITIFTIEIILRIYVHRISFFKDPWSLFDFFVVAISLVPEILRVLRVLRLFRLVTAVPQMRKIVSALISVIPGMLSVIALMTLFFYIFAIMATQLFGERFPEWFGTLGESFYTLFQVMTLESWSMGIVRPLMEVYPYAWVFFIPFIFVVTFVMINLVVAICVDA | O=C(c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)NC[C@H]1CCCC[NH2+]1 | 7.2 | 5.142667 | O=C(NC[C@H]1CCCC[NH2+]1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F | -0.874033 |
ACPAERSGHVAVSDGRHMFVWGGYKSFYLPREELWIYNMETGRWKKINTEGDVPPSMSGSCAVCVDRVLYLFGGHHSRGNTNKFYMLDSRSRVLQWERIDCQGIPPSSKDKLGVWVYKNKLIFFGGYGYLPKVLGTFEFDETSFWSHPRGWNDHVHILDTETFTWSQPITTGKAPSPRAAHACATVGNRGFVFGGRYRDARMNDLHYLNLDTWEWNELIPQGICPVGRSWHSLTPVSSDHLFLFGGFTTDKQPLSDAWTYCISKNEWIQFNHPYTEKPRLWHTACASDEGEVIVFGGCANNLLVHHRAAHSNEILIFSV | OC[C@@H](C(=O)NCC(=O)NCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C[NH3+])CO | 0.021 | 7.677781 | [NH3+]CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)O | 0.751175 |
IVKEGWLHKRGEYITWRPRYFLLKNDGTFIGYKERPAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYF | Nc1ncccc1c1nc2c(n1c1ccc(cc1)C1([NH3+])CCC1)nc(cc2)c1ccccc1 | 0.005 | 8.30103 | Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2([NH3+])CCC2)cc1 | 1.150727 |
SIPWNLERITPPRYRSLVEVYLLDTSIQSDHREIEGRVMVTDFENVPEEDASKCDSHGTHLAGVVSGRDAGVAKGASMRSLRVLNCQGKGTVSGTLIGLEFIRKSQLVQPVGPLVVLLPLAGGYSRVLNAACQRLARAGVVLVTAAGNFRDDACLYSPASAPEVITVGATNAQDQPVTLGTLGTNFGRCVDLFAPGEDIIGASSDCSTCFVSQSGTSQAAAHVAGIAAMMLSAEPELTLAELRQRLIHFSAKDVINEAWFPEDQRVLTPNLVAALPPSTHGAGWQLFCRTVWSAHSGPTRMATAIARCAPDEELLSCSSFSRSGKRRGERMEAQGGKLVCRAHNAFGGEGVYAIARCCLLPQANCSVHTAPPATRVHCHQQGHVLTGCSSHWEVEDQPNQCVGHREASIHASCCHAPGLECKVKEHGIPEQVTVACEEGWTLTGCSALPSHVLGAYAVDNTCVVRSRAVTAVAICCRSR | CC(OC(=O)N[C@H](C(=O)NCCOCCOc1cc2CC[NH2+][C@](c2cc1Oc1ccc(c(c1)F)c1ccc(cc1)C(=O)O)(C)CC(=O)Nc1nccs1)CCCN/C(=N\C(=O)OC(C)(C)C)/NC(=O)OC(C)(C)C)(C)C | 0.107 | 6.970616 | CC(C)(C)OC(=O)/N=C(\NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCOCCOc1cc2c(cc1Oc1ccc(-c3ccc(C(=O)O)cc3)c(F)c1)[C@@](C)(CC(=O)Nc1nccs1)[NH2+]CC2)NC(=O)OC(C)(C)C | 0.297827 |
NKMEAKIDELINNDPVWSSQNESLISKPYNHILLKPGRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSLVPFINLLGIIYQIRDDYLNLKDFQKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKND | CCCCCCCCC(P(=O)(O)O)(P(=O)(O)O)O | 0.71 | 6.148742 | CCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O | -0.22906 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGV | COc1ccc(cc1)/C=C/C(=O)c1ccc(c2c1OC(C)(C)CC2)OC | 139.300003 | 3.856049 | COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)CC3)cc1 | -1.698857 |
GTETVGKFEFSRKDLIGHGAFAVVFKGRHRAAHDLEVAVKCINKKNLAKSQTLLGKEIKILKELKHENIVALYDFQEMANSVYLVMEYCNGGDLADYLHAMRTLSEDTIRLFLQQIAGAMRLLHSKGIIHRDLKPQNILLSNPAGRRANPNSIRVKIADFGFARYLQSNMMAATLCGSPMYMAPEVIMSQHYDGKADLWSIGTIVYQCLTGKAPFQASSPQDLRLFYEKNKTLVPTIPRETSAPLRQLLLALLQRNHKDRMDFDEFFHHPFLDA | C1CC(C1)[C@@H]1N=NC(=C1)Nc1nc(NC2=CC3=NC=N[C@H]3C=C2)nc2c1cccc2 | 0.008 | 8.09691 | C1=C[C@@H]2N=CN=C2C=C1Nc1nc(NC2=C[C@H](C3CCC3)N=N2)c2ccccc2n1 | 1.01987 |
ISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDEKIP | OC[C@H]1O[C@@H](NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O | 32 | 4.49485 | CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -1.289335 |
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | COC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H](C)/C=C/C[C@@H]([C@H]1N=C2C(=N1)Cl)NC(=O)c1c(F)cc(cc1F)C | 0.012 | 7.920819 | COC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H](C)/C=C/C[C@H](NC(=O)c1c(F)cc(C)cc1F)[C@@H]1N=C(Cl)C2=N1 | 0.906981 |
RDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMA | Nc1nccc(n1)C1=C[C@H](C(=N1)c1cc(ccc1Cl)C(F)(F)F)C(=O)N | 0.008 | 8.09691 | NC(=O)[C@@H]1C=C(c2ccnc(N)n2)N=C1c1cc(C(F)(F)F)ccc1Cl | 1.01987 |
SMNPPPPETSNPNKPKRETNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | CCNS(=O)(=O)c1ccc2c(c1)CN(C(=O)N2)C | 4.8 | 5.318759 | CCNS(=O)(=O)c1ccc2c(c1)CN(C)C(=O)N2 | -0.761144 |
DVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKNVDRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLGLSTYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENILFVQSDYTEAYNPKIKRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHYRAPEVILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILGPLPKHMIQKTRKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDVEHERLFDLIQKMLEYDPAKRITLREALKHPFFDLLK | Fc1ccc(cc1)[C@@H](n1nnc2c1c1cc(ccc1nc2)c1ccc2c(c1)nco2)C | 0.002 | 8.69897 | C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21 | 1.405838 |
EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | Fc1ccccc1c1cccc(c1)C(=O)O | 170 | 3.769551 | O=C(O)c1cccc(-c2ccccc2F)c1 | -1.754309 |
GPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE | COc1cccc(c1)c1ccc(c(n1)O)O | 0.45 | 6.346787 | COc1cccc(-c2ccc(O)c(O)n2)c1 | -0.102097 |
MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGLQEK | Clc1ccccc1CNc1nc2c(n1CC1CCCCC1)ccc(c2)C(=O)N | 5 | 5.30103 | NC(=O)c1ccc2c(c1)nc(NCc1ccccc1Cl)n2CC1CCCCC1 | -0.77251 |
TSILDIRQGPKEPFRDYVDRFYKTLRAEASQEVKNWMTETLLVQNANPDCKTILKALGPGATSEEMMTACQGVGGP | 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)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CC(=O)O)CC(C)C)CC(C)C)CC(=O)O)CCC(=O)O)Cc1ccccc1)[C@H](O)C)[NH3+])C | 64.5 | 4.19044 | CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O | -1.484486 |
SLFMSCCGMAVLLGIAVLLSSNRKAINLRTVGGAFAIQFSLGAFILYVPWGQELLRGFSDAVSNVINYGNDGTSFLFGGLVSGKMFEVFGGGGFIFAFRVLPTLIFFSALISVLYYLGVMQWVIRILGGGLQKALGTSRAESMSAAANIFVGQTEAPLVVRPFVPKMTQSELFAVMCGGLASIAGGVLAGYASMGVKIEYLVAASFMAAPGGLLFAKLMMPETEKPQDKPANVIDAAAGGASAGLQLALNVGAMLIAFIGLIALINGMLGGIGGWFGMPELKLEMLLGWLFAPLAFLIGVPWNEATVAGEFIGLKTVANEFVAYSQFAPYLTEAAPVVLSEKTKAIISFALCGFANLSSIAILLGGLGSLAPKRRGDIARMGVKAVIAGTLSNLMAATIAGFFL | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N | 470 | 3.327902 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -2.037441 |
TYVQALFDFDPQEDGELGFRRGDFIHVMDNSDPNWWKGACHGQTGMFPRNYVTAVN | [NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C=O)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)[NH3+])CCC(=O)N)CC(=O)N)CCCNC(=N)N)CC(=O)N)CC(C)C | 8.7 | 5.060481 | CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C=O)CCCNC(=N)N)C(C)C | -0.926721 |
GSSGSSGLNRDSVPDNHPTKFKVTNVDDEGVELGSGVMELTQSELVLHLHRREAVRWPYLCLRRYGYDSNLFSFESGRRCQTGQGIFAFKCSRAEEIFNLLQDLMQCNSINVMEEPVIITRNSHPAELDLPRAPQPPNALGYTVSS | SC[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)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CCC(=O)N)CCC(=O)N)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CC(=O)N)C(C)C)CC(=O)N)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](NC(=O)[C@H](CC(C)C)[NH3+])Cc1ccccc1)CCCNC(=N)N)CC(C)C)CCCNC(=N)N)CC1=NC=NC1)Cc1ccccc1 | 0.2 | 6.69897 | CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C | 0.12368 |
TLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLK | OC(=O)CC[C@H](C(=O)O)O | 24 | 4.619789 | O=C(O)CC[C@@H](O)C(=O)O | -1.209239 |
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT | CC(=O)Nc1cc(Cn2cncc2)c2c(n1)c(O)ccc2 | 0.287 | 6.542118 | CC(=O)Nc1cc(Cn2ccnc2)c2cccc(O)c2n1 | 0.023125 |
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETNKFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFDKSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA | O=C(N[C@H](C(=O)O)CCC(=O)O)N[C@H](C(=O)O)CCCCNC(=O)Nc1ccccc1OCCNC(=O)C | 0.0076 | 8.119186 | CC(=O)NCCOc1ccccc1NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O | 1.034151 |
DSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTARKFIKAS | Nc1ncnc(n1)Nc1ccccc1Cl | 829 | 3.081445 | Nc1ncnc(Nc2ccccc2Cl)n1 | -2.195439 |
EMRIGHGFDVHAFGGEGPIIIGGVRIPYEKGLLAHSDGDVALHALTDALLGAAALGDIGKLFPDTDPAFKGADSRELLREAWRRIQAKGYTLGNVDVTIIAQAPKMLPHIPQMRVFIAEDLGCHMDDVNVKATTTEKLGFTGRGEGIACEAVALLIK | OC[C@@H](Cn1ccc(=N)[nH]c1=O)OCP(=O)(O)O | 40,000 | 1.39794 | N=c1ccn(C[C@H](CO)OCP(=O)(O)O)c(=O)[nH]1 | -3.274698 |
TLVRPKPELLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV | ClC1=CC=C2C(=NC(=C2c2n(cnc2c2ccccc2)Cc2ccc(cc2)Cl)C(=O)O)C1 | 0.916 | 6.038105 | O=C(O)C1=C(c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2)C2=CC=C(Cl)CC2=N1 | -0.299987 |
SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | C=CC[Se]c1ccc(cc1)S(=O)(=O)N | 0.0365 | 7.437707 | C=CC[Se]c1ccc(S(N)(=O)=O)cc1 | 0.597269 |
DDDQVAFSFILDNIVTQKMMAVPDSWPFHHPVNKKFVPDYYKVIVNPMDLETIRKNISKHKYQSRESFLDDVNLILANSVKYNGPESQYTKTAQEIVNVCYQTLTEYDEHLTQLEKDICTAKEAALEEAELESLD | C=CCCn1cc(c2cc(cc3c2ncn3C)C(=O)N2CCOCC2)c2=CCN=c2c1=O | 0.01 | 8 | C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)cc3c2ncn3C)c2c(c1=O)=NCC=2 | 0.957743 |
KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHAR | Oc1ccc(cc1)c1c[nH]c(=O)c2c1sc(c2)c1ccncc1 | 0.13 | 6.886056 | O=c1[nH]cc(-c2ccc(O)cc2)c2sc(-c3ccncc3)cc12 | 0.243617 |
SLVMSSPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHGGPQYCRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFLVFLVGRVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHL | OC[C@H]1OCC[C@@H](C1)NC(=O)[C@H]1CCN(CC1(C)C)c1ccc2c(n1)c(C)ccc2 | 0.002 | 8.69897 | Cc1cccc2ccc(N3CC[C@H](C(=O)N[C@H]4CCO[C@H](CO)C4)C(C)(C)C3)nc12 | 1.405838 |
SEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | COc1ccc(c(c1F)C(=O)c1ccc(cc1)C(=O)N[C@@H]1CCC[NH2+]C[C@H]1NC(=O)c1ccncc1)O | 0.002 | 8.69897 | COc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1F | 1.405838 |
DNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTASFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYDPAEVEAPPPQLDEREHTIEEWKELIYKEVMN | O=C(Nc1cnn(c1)c1cccc(c1)C(=O)Nc1ccnc(c1)C)Nc1ccccc1 | 0.0347 | 7.459671 | Cc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4)cn3)c2)ccn1 | 0.611349 |
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVESQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | CC(CNC(=O)[C@@H]([NH2+]C[C@@H](NC(=O)c1cc(cc(c1)N(S(=O)(=O)C)C)C(=O)N[C@@H](c1ccc(cc1)F)C)Cc1ccccc1)C)C | 0.008 | 8.09691 | CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1 | 1.01987 |
GNPLVYLDVDANGKPLGRVVLELKADVVPKTAENFRALCTGEKGFGYKGSTFHRVIPSFMCQAGDFTNHNGTGGKSIYGSRFPDENFTLKHVGPGVLSMANAGPNTNGSQFFICTIKTDWLDGKHVVFGHVIEGMDVVKKIESFGSKSGRTSKKIVITDCGQLS | CCN1Cc2cc3OCOc3cc2NCCC1=O | 10,000 | 2 | CCN1Cc2cc3c(cc2NCCC1=O)OCO3 | -2.888731 |
FVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKK | C[C@@H]1O[C@H](C)CN(C1)c1ncnc(c1)C1=C2C=C(C=C[C@H]2N=N1)O[C@]1(C)C=C1 | 0.0241 | 7.617983 | C[C@H]1CN(c2cc(C3=C4C=C(OC5(C)C=C5)C=C[C@H]4N=N3)ncn2)C[C@@H](C)O1 | 0.71284 |
NQIDLNVTCRYAGVFHVEKNGRYSISRTEAADLCQAFNSTLPTMDQMKLALSKGFETCRYGFIEGNVVIPRIHPNAICAANHTGVYILVTSNTSHYDTYCFNASAPPEEDCTSVTDLPNSFDGPVTITIVNRDGTRYSKKGEYRTHQEDI | Clc1cc(N)c(cc1C)N | 12,600 | 1.899629 | Cc1cc(N)c(N)cc1Cl | -2.953076 |
SPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAISQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSA | CC(C1=CC(=O)C(=O)[C@H](C=C1)O)C | 0.73 | 6.136677 | CC(C)C1=CC(=O)C(=O)[C@@H](O)C=C1 | -0.236794 |
MPMQMFMQVYDEIQMFLLEELELKFDMDPNRVRYLRKMMDTTCLGGKYNRGLTVIDVAESLLSDGARRKRVLHDACVCGWMIEFLQAHYLVEDDIMDNSVTRRGKPCWYRHPDVTVQCAINDGLLLKSWTHMMAMHFFADRPFLQDLLCRFNRVDYTTAVGQLYDVTSMFDSNKLDPDVSQPTTTDFAEFTLSNYKRIVKYKTAYYTYLLPLVMGLIVSEALPTVDMGVTEELAMLMGEYFQVQDDVMDCFTPPERLGKVGTDIQDAKCSWLAVTFLAKASSAQVAEFKANYGSGDSEKVATVRRLYEEADLQGDYVAYEAAVAEQVKELIEKLRLCSPGFAASVETLWGKTYKRQK | C[N@@H+](CCC(P(=O)(O)O)(P(=O)(O)O)O)CCCCc1ccccc1 | 0.021 | 7.677781 | C[N@H+](CCCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O | 0.751175 |
DVYAQEKQDFVQHFSQIVRVLTEDEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYK | OC(=O)CC1=C2C(=CCC(=C2N=C1C(=O)O)Cl)Cl | 2 | 5.69897 | O=C(O)CC1=C2C(Cl)=CCC(Cl)=C2N=C1C(=O)O | -0.517399 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | O=C1CN(S(=O)(=O)N1)c1ccccc1 | 1,600 | 2.79588 | O=C1CN(c2ccccc2)S(=O)(=O)N1 | -2.378509 |
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.