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 |
|---|---|---|---|---|---|
ELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAANGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMAVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLN | O=C1CCc2c3N1CC[C@@](c3ccc2)(C)O | 198 | 3.703335 | C[C@@]1(O)CCN2C(=O)CCc3cccc1c32 | -1.796759 |
XMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | C[NH+](C[C@H](COc1ccc(cc1)Nc1ncnc(c1)Nc1cc(ccc1F)C(F)(F)F)O)C | 35 | 4.455932 | C[NH+](C)C[C@@H](O)COc1ccc(Nc2cc(Nc3cc(C(F)(F)F)ccc3F)ncn2)cc1 | -1.314284 |
QDFVAWLMLADAELGMGDTTAGEMAVQRGLALHPGHPEAVARLGRVRWTQQRHAEAAVLLQQASDAAPEHPGIALWLGHALEDAGQAEAAAAAYTRAHQLLPEEPYITAQLLNWRRRLCDWRALDVLSAQVRAAVAQGVGAVEPFAFLSEDASAAEQLACARTRAQAIAASVRPLAPTRVRSKGPLRVGFVSNGFGAHPTGLLTVALFEALQRRQPDLQMHLFATSGDDGSTLRTRLAQASTLHDVTALGHLATAKHIRHHGIDLLFDLRGWGGGGRPEVFALRPAPVQVNWLAYPGTSGAPWMDYVLGDAFALPPALEPFYSEHVLRLQGAFQPSDTSRVVAEPPSRTQCGLPEQGVVLCCFNNSYKLNPQSMARMLAVLREVPDSVLWLLSGPGEADARLRAFAHAQGVDAQRLVFMPKLPHPQYLARYRHADLFLDTHPYNAHTTASDALWTGCPVLTTPGETFAARVAGSLNHHLGLDEMNVADDAAFVAKAVALASDPAALTALHARVDVLRRASGVFHMDGFADDFGALLQALARRHGWLGI | OC[C@H]1O[C@H](S[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)/C(=N\C(=O)C)/[C@H]([C@@H]1O)O | 1,000 | 3 | CC(=O)/N=C1\[C@@H](S[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | -2.247652 |
GPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADTRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGY | O=C([C@@H]1CC[N@H+](C1)CC(=O)N1CCN(CC1)c1ccc(cc1)c1ncccn1)NC1=CC2=C(N=N[C@H]2C=C1)c1ccncc1 | 0.2 | 6.69897 | O=C(NC1=CC2=C(c3ccncc3)N=N[C@H]2C=C1)[C@@H]1CC[N@@H+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1 | 0.12368 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | CC(COc1ccc2c(c1)[C@]1(COC(=N)N1)c1c(O2)ccc(c1)c1cncnc1)C | 0.008 | 8.09691 | CC(C)COc1ccc2c(c1)[C@]1(COC(=N)N1)c1cc(-c3cncnc3)ccc1O2 | 1.01987 |
LLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPESRYSQPLHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTSKRLACTETFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPPFYELGEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLVDEFLK | O=C(c1nccc(c1)n1cnc(c1)[C@@H]1C=C1)Nc1cccc(c1)c1nncn1C1CC1 | 0.0029 | 8.537602 | O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C3C=C3)c2)ccn1 | 1.302388 |
LTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLHKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS | Fc1cc(C(=O)O)c(cc1c1nn(c2c1nccc2)C(=O)c1c(Cl)cccc1C(F)(F)F)O | 0.0019 | 8.721247 | O=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)cc1O | 1.420119 |
QLEEKVDESDVRIYFNEKSSGGKISIDNASYNARKLGLAPSSIDEKKIKELYGDNLTYEQYLEYLSICVHDKDNVEELIKMFAHFDNNCTGYLTKSQMKNILTTWGDALTDQEAIDALNAFSSEDNIDYKLFCEDILQ | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCSC)CCC)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN1C/C=C/CCC(=O)N[C@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CC(=O)N)CO)CC(C)C)CC(C)C)CCCNC(=N)N)CCC(=O)N)C)CC1=NC=NC1)CCCNC(=N)N | 2.4 | 5.619789 | CCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CN1C/C=C/CCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C1=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C | -0.56816 |
PQITLWQRPLVVVKVGGQLMEALLDTGADDTIFEEMNLPGRWTPKMIGGIGGFLNVRQYDQVPIEICGHKVVSTVLIGPTPLNVIGRNVMTQIGCTLNF | CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C | 0.0037 | 8.431798 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 | 1.23456 |
EGMQFDRGYLSPYFINKPETGAVELESPFILLADKKISNIREMLPVLEAVAKAGKPLLIIAEDVEGEALATLVVNTMRGIVKVAAVKAPGFGDRRKAMLQDIATLTGGTVISEEIGMELEKATLEDLGQAKRVVINKDTTTIIDGV | CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CC1=NC=NC1)CC(C)C)Cc1ccccc1)CC1=CN=C2[C@@H]1C=CC=C2)[C@H](O)C)[C@H](O)C)NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)[NH3+] | 2 | 5.69897 | CSCC[C@H](NC(=O)[C@@H]([NH3+])CC1=CN=C2C=CC=C[C@H]12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)[C@@H](C)O | -0.517399 |
AQQGVFTLPARINFGVTVLVNSAATQHVEIFVDNEPRAAFSGVGTGDNNLGTKVINSGSGNVRVQITANGRQSDLVSSQLVLANKLNLAVVGSEDGTDMDYNDSIVILNWPLG | CO[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O | 48 | 4.318759 | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | -1.402223 |
GSTDSFSGRFEDVYQLQEDVLGEGAHARVQTCINLITSQEYAVKIIEKQPGHIRSRVFREVEMLYQCQGHRNVLELIEFFEEEDRFYLVFEKMRGGSILSHIHKRRHFNELEASVVVQDVASALDFLHNKGIAHRDLKPENILCEHPNQVSPVKICDFGGSAEYMAPEVVEAFSEEASIYDKRCDLWSLGVILYILLSGYPPFVGRCCGACPACQNMLFESIQEGKYEFPDKDWAHISCAAKDLISKLLVRDAKQRLSAAQVLQHPWVQGC | Nc1ncnc(c1)Nc1cc(C)c2n(c1=O)C1(CCCCC1)NC2=O | 0.001 | 9 | Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1 | 1.598822 |
KHSVLHLVPVNITSKADSDVTEVMWQPVLRRGRGLEAQGDIVRVWDTGIYLLYSQVLFHDVTFTMGQVVSREGQGRRETLFRCIRSMPSDPDRAYNSCYSAGVFHLHQGDIITVKIPRANAKLSLSPHGTFLGFVKL | CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC1=NC=NC1)CCC(=O)O)NC(=O)[C@H](CC1=CN=C3[C@H]1C=CC=C3)NC(=O)CNC(=O)[C@H](CO)[NH3+])CC(=O)O)CCC2)CCCNC(=N)N)CC1=CN=C2[C@H]1C=CC=C2 | 0.49 | 6.309804 | CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2=CN=C3C=CC=C[C@@H]23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC2=CN=C3C=CC=C[C@@H]23)NC(=O)CNC(=O)[C@@H]([NH3+])CO)CSSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=NC=NC2)C(=O)O)NC1=O | -0.125806 |
STVSILPTSLPQIHRANMLAQGSPAASKISPLVTKKSKTRWHFGIRSRSYPLDVMGEIYIALKNLGAEWAKPSEEDLWTIKLRWKYIPDLMKMVIQLFQIETNNYLVDFKFDGWESSTFSAYPFLHLTTKLIMELAVNS | O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 72 | 4.142667 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.515112 |
SSLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVEINMLKKYSHHRNIATYYGAFIKKSPPGHDDQLWLVMEFCGAGSITDLVKNTKGNTLKEDWIAYISREILRGLAHLHIHHVIHRDIKGQNVLLTENAEVKLVDFGVNTFIGTPYWMAPEVIACDENPDATYDYRSDLWSCGITAIEMAEGAPPLCDMHPMRALFLIPRNPPPRLKSKKWSKKFFSFIEGCLVKNYMQRPSTEQLLKHPFIRDQPNERQVRIQLKDHIDRTRK | Fc1cc(NC(=O)C[NH+]2CCCC2)cc(c1)c1ccc2c(c1)c(N)ncn2 | 0.065 | 7.187087 | Nc1ncnc2ccc(-c3cc(F)cc(NC(=O)C[NH+]4CCCC4)c3)cc12 | 0.436601 |
KLINSQISLLIGKGLDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGWVEWLQYSFPLQLEPALLVNVKFEEESFTFQVSTKDMPLALMACALRQPEEYALQVNGRHEYLYPLCHFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNSLEQPFSIELIEGRKVMKLVVQAGLFHGNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYLPEVAPVYFPALEKILELYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRE | Fc1c(N)nccc1c1cc(c2[nH]ncn2)c2c(c1)n(c(n2)C)c1ccnc2c1c(F)ccc2F | 0.042 | 7.376751 | Cc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(N)c3F)cc2n1-c1ccnc2c(F)ccc(F)c12 | 0.558191 |
QVKLQQSGPGLVKPSQSLSLTCTVTGYSITSDYAWNWIRQFPGNKLEWMAYISYSGSTTYNPSLKSRISITRDTSKNQFFLQLNSVTTEDTAIYYCARGGTGFDYWGAGTTLTVSAAATTPPSVYPLAPGSATAAASMVTLGCLVKGYFPEPVTVTWNSGALSSGVHTFPAVLQSDLYTLSSSVTVPSSPWPSETVTCNVAHPASSTKVDKKIVPRD | CC(C[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)C)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC1=NC=NC1)[NH3+])CCC(=O)N)C | 0.1 | 7 | CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CC1=NC=NC1)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O | 0.316664 |
AEFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPPFACEVKSFRFTPRVQRLNELEAMTQAVREYTLQSFGEMADNFKSDYFNMPVHMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFPVKDGRRKILPEEEEYALSGWNLNNMPVLEQSVLKVPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPSHAAEQLEEVMRELAPELFESQPDLLHQLVTIMNPNVLMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQGYNFAEAVNFCT | OC(=O)[C@H]1C=CN=C2C1=NC(=C2)[C@H](c1ccccc1Cl)OCC[NH+]1CCCCC1 | 0.06 | 7.221849 | O=C(O)[C@H]1C=CN=C2C=C([C@@H](OCC[NH+]3CCCCC3)c3ccccc3Cl)N=C21 | 0.458886 |
QMGRGSEFGKKRYTITLLPGDGIGPEVVSIAKNVLQQAGSLEGVEFNFREMPIGGAALDLVGVPLPEETISAAKESDAVLLGAIGGYKWDNNEKHLRPEKGLLQIRAALKVFANLRPATVLPQLVDASTLKREVAEGVDLMVVRELTGGIYFGEPRGIKTNENGEEVGFNTEVYAAHEIDRIARVAFETARKRRGKLCSVDKANVLEASILWRKRVTALASEYPDVELSHMYVDNAAMQLVRDPKQFDTIVTNNIFGDILSDEASMITGSIGMLPSASLSDSGPGLFEPIHGSAPDIAGQDKANPLATILSAAMLLKYGLGEEKAAKRIEDAVLVALNNGFRTGDIYSAGTKLVGCKEMGEEVLKSVDS | CC([C@@H]([C@H](C(=O)O)O)C(=O)O)C | 8.3 | 5.080922 | CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O | -0.913617 |
DTIKIGAQSMTESEIVANMIAQLIEHDTDLNTALVKNLGSNYVQHQAMLGGDIDISATRYSGTDLTSTLGKEAEKDPKKALNIVQNEFQKRFSYKWFDSYGFDNTYAFTVTKKFAEKEHINTVSDLKKNASQYKLGVDNAWLKRKGDGYKGFVSTYGFEFGTTYPMQIGLVYDAVKNGKMDAVLAYSTDGRIKAYDLKILKDDKRFFPPYDCSPVIPEKVLKEHPELEGVINKLIGQIDTETMQELNYEVDGKLKEPSVVAKEFLEKHHYFD | O=C(C[N+](C)(C)C)CC(=O)O | 5 | 5.30103 | C[N+](C)(C)CC(=O)CC(=O)O | -0.77251 |
NAPTDAAITAASDFAALEKACAGRLGVTLLDTASGRRIGHRQDERFPMCSTFKSMLAATVLSQAERMPALLDRRVPVGEADLLSHAPVTRRHAGKDMTVRDLCRATIITSDNTAANLLFGVVGGPPAVTAFLRASGDTVSRSDRLEPELNSFAKGDPRDTTTPAAMAATLQRVVLGEVLQPASRQQLADWLIDNETGDACLRAGLGKRWRVGDKTGSNGEDARNDIAVLWPVAGGAPWVLTAYLQAGAISYEQRASVLAQVGRIADRLIG | [NH3+]Cc1ccc(cc1)C(=O)N[C@H]1Cc2cccc(c2OB1O)C(=O)O | 0.00525 | 8.27984 | [NH3+]Cc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc1 | 1.137143 |
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVKSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLP | COCC[NH2+]Cc1ccc(cc1)Nc1ncc2c(n1)ccc(c2)c1ccncc1 | 0.192 | 6.716699 | COCC[NH2+]Cc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 | 0.135045 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | CC(=O)N[C@H]([C@@H](C[NH2+]C1(CCCCC1)c1cccc(c1)C(C)(C)C)O)Cc1cc(F)cc(c1)F | 0.047 | 7.327902 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCCC1 | 0.526875 |
SPNEDWCAVCQNGGELLCCEKCPKVFHLSCHVPTLTNFPSGEWICTFCRDLSKPEVEYDCDAKKKTEGLVKLTPIDKRKCERLLLFLYCHEMSLAFQDPVPLTVPDYYKIIKNPMDLSTIKKRLQEDYSMYSKPEDFVADFRLIFQNCAEFNEPDSEVANAGIKLENYFEELLKNLYP | O=C1Cc2c(N1C)ccc(c2)c1csc(n1)C | 8.5 | 5.070581 | Cc1nc(-c2ccc3c(c2)CC(=O)N3C)cs1 | -0.920246 |
LSSSLKTCYKYLNQTSRSFAAVIQALDGEMRNAVCIFYLVLRALDTLEDDMTISVEKKVPLLHNFHSFLYQPDWRFMESKEKDRQVLEDFPTISLEFRNLAEKYQTVIADICRRMGIGMAEFLDKHVTSEQEWDKYCHYVAGLVGIGLSRLFSASEFEDPLVGEDTERANSMGLFLQKTNIIRDYLEDQQGGREFWPQEVWSRYVKKLGDFALPENIDLAVQCLNELITNALHHIPDVITYLSRLRNQSVFNFCAIPQVMAIATLAACYNNQQVFKGAVLIRLGQAVTLMMDATNMPAVKAIIYQYMEEIYHRIPDSNPSSSKTRQIISTIRTQ | CCCCCCCCCCN1C=C[NH+](C1)CC(P(=O)(O)O)(P(=O)(O)O)O | 0.089 | 7.05061 | CCCCCCCCCCN1C=C[NH+](CC(O)(P(=O)(O)O)P(=O)(O)O)C1 | 0.349109 |
RLTELREDIDAILEDPALEGAVSGVVVVDTATGEELYSRDGGEQLLPASNMKLFTAAAALEVLGADHSFGTEVAAESAPGRRGEVQDLYLVGRGDPTLSAEDLDAMAAEVAASGVRTVRGDLYADDTWFDSERLVDDWWPEDEPYAYSAQISALTVAHGERFDTGVTEVSVTPAAEGEPADVDLGAAEGYAELDNRAVTGAAGSANTLVIDRPVGTNTIAVTGSLPADAAPVTALRTVDEPAALAGHLFEEALESNGVTVKGDVGLGGVPADWQDAEVLADHTSAELSEILVPFMKFSNNGHAEMLVKSIGQETAGAGTWDAGLVGVEEALSGLGVDTAGLVLNDGSGLSRGNLVTADTVVDLLGQAGSAPWAQTWSASLPVAGESDPFVGGTLANRMRGTAAEGVVEAKTGTMSGVSALSGYVPGPEGELAFSIVNNGHSGPAPLAVQDAIAVRLAEYAGHQAPEG | O=C(N[C@@H]([C@@H](C(F)(F)F)O)C)CCCC[C@H](C(=O)O)[NH3+] | 0.17 | 6.769551 | C[C@@H](NC(=O)CCCC[C@@H]([NH3+])C(=O)O)[C@H](O)C(F)(F)F | 0.168928 |
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA | OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)F)O)n1ccc(nc1=O)N | 4,010 | 2.396856 | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@H]2O)c(=O)n1 | -2.634315 |
PPYTVVYFPVRGRSAALRMLLADQGQSWKEEVVTVETWQEGSLKASALYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRAKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGSLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ | CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+] | 410 | 3.387216 | CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O | -1.999416 |
TRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP | OCC([NH2+]CC(=O)N1C[C@H](C[C@H]1[C@H](c1nnc(o1)C(C)(C)C)O)F)(C)C | 0.000247 | 9.607303 | CC(C)(CO)[NH2+]CC(=O)N1C[C@@H](F)C[C@H]1[C@@H](O)c1nnc(C(C)(C)C)o1 | 1.988151 |
QPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ | C[C@H]([C@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O | 38.799999 | 4.411168 | C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1 | -1.342981 |
TRYSRLRVIAEIRHNIVSSIEFDRDDELFATAGVSRCIKVFDFSSVVNEPQCPIVEMSTRSKLSCLSWNKHEKNHIASSDYEGIVTVWDVTTRQSLMEYEEHEKRAWSVDFSRTEPSMLVSGSDDCKVKVWCTRQEASVINIDMKANICCVKYNPGSSNYIAVGSADHHIHYYDLRNISQPLHVFSGHKKAVSYVKFLSNNELASASTDSTLRLWDVKDNLPVRTFRGHTNEKNFVGLTVNSEYLACGSETNEVYVYHKEITRPVTSHRFGGSYFISAVCWKSDSPTMLTANSQGTIKVLVLAA | NC(=N)NCCC[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(C)C)C(C)C)C)Cc1ccc(cc1)O)[NH3+] | 190 | 3.721246 | CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C | -1.785276 |
GFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHNKIWVIPERDTFTNPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEEAGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLKNFT | O=NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc(cc1)Cl)Oc1ccc(cc1)Cl | 6.3 | 5.200659 | O=NC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc(Cl)cc1 | -0.836855 |
MWVRGSGPSVLSRLQDAAVVRPGFLSTAEEETLSRELEPELRRRRYEYDHWDAAIHGFRETEKSRWSEASRAILRRVQAAAFGPQTLLSSVHVDLEARGYIKPHVDSIKFCGATIAGLSLLSPSVMRLVHTQEPGEWLELLLEPGSLYILRGSARYDFSHEILRDEESFFGERRIPRGRRISVICRSLP | OC(=O)CCC(=O)C(=O)O | 80.900002 | 4.092052 | O=C(O)CCC(=O)C(=O)O | -1.54756 |
LELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKLAMENYVLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGNTRPSTGLLRHILQQVYNHSVTDPEKGETSFDLVAQMIDEIKMTDDDLFVDLGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKWYGKKHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFANMKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKSWTGKPVSYYLHTIDRTILENYFSSLKN | O=C(CNC(=O)Nc1ccc2c(c1)c(c(s2)Cl)c1cccnc1C)NCCC[N@@H+]([C@@H]1CCCN(C1)c1ncnc2c1CC=N2)C | 0.000002 | 11.69897 | Cc1ncccc1-c1c(Cl)sc2ccc(NC(=O)NCC(=O)NCCC[N@H+](C)[C@@H]3CCCN(c4ncnc5c4CC=N5)C3)cc12 | 3.329074 |
MNGAIKVGAWGGNGGSAFDMGPAYRIISVKIFSGDVVDGVDVTFTYYGKTETRHYGGSGGTPHEIVLQEGEYLVGMAGEVANYHGAVVLGKLGFSTNKKAYGPFGNTGGTPFSLPIAAGKISGFFGRGGKFLDAIGVYLEP | CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O | 200 | 3.69897 | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O | -1.799557 |
ELPCGLTNLGNTCYMNATVQCIRSVPELKDALKRYAGALRASGEMASAQYITAALRDLFDSMDKTSSSIPPIILLQFLHMAFPQFAEKGEQGQYLQQDANECWIQMMRVLQQKLEAIEDKSLIDQFFGVEFETTMKCTESEEEEVTKGKENQLQLSCFINQEVKYLFTGLKLRLQEEITKQSPTLQRNALYIKSSKISRLPAYLTIQMVRFFNAKVLKDVKFPLMLDMYELCTPELQEKMVSFRSKFKDLYEPFSFADDIGSNNCGYYDLQAVLTHQGRSSSSGHYVSWVKRKQDEWIKFDDDKVSIVTPEDILRLSGGGDWHIAYVLLYGPRRV | Fc1ccc(cc1)n1c(C)cc(c1C)C(=O)C[NH+]1CCCC1 | 12.25 | 4.911864 | Cc1cc(C(=O)C[NH+]2CCCC2)c(C)n1-c1ccc(F)cc1 | -1.021996 |
AMQSTSNHLWLLSDILGQGATANVFRGRHKKTGDLFAIKVFNVQMREFEVLKKLNHKNIVKLFAIEEETTTRHKVLIMEFCPCGSLYTVLEEPSNAYGLPESEFLIVLRDVVGGMNHLRENGIVHRDIKPGNIMRVIGEDGQSVYKLTDFGAARETEEYLHPDMYERATVDLWSIGVTFYHAATGSLPFRPFEGPRRNKEVMYKIITGKPSGAISGVQKAENGPIDWSGDMPVSCSLSRGLQVLLTPVLANILEADQEKCWGFDQFFAETSDILHRMVIHVFSLQQMTAHKIYIHSYNTATIFHELVYKQTKIISSNQELIYEGRRLVLEPGRLAQHFPKTTEENPIFVVSREPLNTIGLIYEKISLPKVHPRYDLDGDASMAKAITGVVCYACRIASTLLLYQELMRKGIRWLIELIKDDYNETVHKKTEVVITLDFCIRNIEKTVKVEISDIHTKLLRLSSSQGTIETSLQDIDSRLSPGGSLADAWAHQEGTHPKDRNVEKLQVLLNCMTEIYYQFKKDKAERRLAYNEEQIHKFDKQKLYYHATKAMTHFTDECVKKYEAFLNKSEEWIRKMLHLRKQLLSLTNQCFDIEEEVSKYQEYTNELQET | CCOC(=O)c1cc2c(nc1N)oc1c(c2=O)cc(cc1)C(C)C | 55 | 4.259637 | CCOC(=O)c1cc2c(=O)c3cc(C(C)C)ccc3oc2nc1N | -1.440125 |
MQDTIFLKGMRFYGYHGALSAENEIGQIFKVDVTLKVDLSEAGRTDNVIDTVHYGEVFEEVKSIMEGKAVNLLEHLAERIANRINSQYNRVMETKVRITKENPPIPGHYDGVGIEIVRENK | Nc1[nH]c(=O)c2c(n1)nn(n2)c1cccc(c1)C(=O)O | 1.5 | 5.823909 | Nc1nc2nn(-c3cccc(C(=O)O)c3)nc2c(=O)[nH]1 | -0.437303 |
PEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD | [NH3+]CC(=O)Nc1ccc(cc1)OCc1ccccc1 | 0.28 | 6.552842 | [NH3+]CC(=O)Nc1ccc(OCc2ccccc2)cc1 | 0.03 |
GPLGSRQWTLEDFDIGRPLGKGKFGNVYLARERQSKFILALKVLFKTQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSRFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSNGELKIADFGWSVHAPSCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGMPPFEAHTYQETYRRISRVEFTFPDFVTEGARDLISRLLKHNASQRLTLAEVLEHPWIKANSS | O=C(Nc1ncc(s1)CCNc1ncnc2c1scc2)Nc1cccc(c1)C(F)(F)F | 0.022 | 7.657578 | O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1 | 0.738223 |
KKILLPEPSIRSVMQKYLEDRGEVTFEKIFSQKLGYLLFRDFCLKHLEEAKPLVEFYEEIKKYEKLETEEERLVCSREIFDTYIMKELLACSHPFSKSAIEHVQGHLVKKQVPPDLFQPYIEEICQNLRGDVFQKFIESDKFTRFCQWKNVELNIHLTMNDFSVHRIIGRGGFGEVYGCRKADTGKMYAMKCLDKKRIKMKQGETLALNERIMLSLVSTGDCPFIVCMSYAFHTPDKLSFILDLMNGGDLHYHLSQHGVFSEADMRFYAAEIILGLEHMHNRFVVYRDLKPANILLDEHGHVRISDLGLACDFSKKKPHASVGTHGYMAPEVLQKGVAYDSSADWFSLGCMLFKLLRGHSPFRQHKTKDKHEIDRMTLTMAVELPDSFSPELRSLLEGLLQRDVNRRLGCLGRGAQEVKESPFFRSLDWQMVFLQKYPPPLIPPRGSFDEEDTKGIKLLDSDQELYRNFPLTISERWQQEVAETVFDTINAETDRLEARKKTKNKQLGHEEDYALGKDCIMHGYMSKMGNPFLTQWQRRYFYLFPNRLEWRGEGEAPQSLLTMEEIQSVEETQIKERKCLLLKIRGGKQFVLQCDSDPELVQWKKELRDAYREAQQLVQRVPKMKNKP | COc1cccc(c1CNC(=O)c1cc(ccc1F)[C@@H]1NC(=O)NC(=C1C(=O)NC1=CC2=CN=N[C@@H]2C=C1)C)OC | 0.13 | 6.886056 | COc1cccc(OC)c1CNC(=O)c1cc([C@@H]2NC(=O)NC(C)=C2C(=O)NC2=CC3=CN=N[C@@H]3C=C2)ccc1F | 0.243617 |
MEAIPVKQFVKHIGELYSNNQHGFSEDFEEVQRCTADMNITAEHSNHPENKHKNRYINILAYDHSRVKLRPLPSKHSDYINANYVDGYNKAKAYIATQGPLKSTFEDFWRMIWEQNTGIIVMITNLVEKGRRKCDQYWPTENSEEYGNIIVTLKSTKIHACYTVRRFSIRNTKVKQNERVVIQYHYTQWPDMGVPEYALPVLTFVRRSSAARMPETGPVLVHCSAGVGRTGTYIVIDSMLQQIKDKSTVNVLGFLKHIRTQRNYLVQTEEQYIFIHDALLEAILG | Nc1cccc(c1)S(=O)(=O)NC(=O)c1sccc1SCc1ccc(c(c1)Cl)Cl | 3.8 | 5.420217 | Nc1cccc(S(=O)(=O)NC(=O)c2sccc2SCc2ccc(Cl)c(Cl)c2)c1 | -0.696102 |
PVEEYLVHALQGSVSSGQAHSLASLAKTWSDNEGVLLTEKLKPVDYEYREEVHWMTHQPRVGRGSFGEVHRMKDKQTGFQCAVKKVRLEVFRVEELVACAGLSSPRIVPLYGAVREGPWVNIFMELLEGGSLGQLIKQMGCLPEDRALYYLGQALEGLEYLHTRRILHGDVKADNVLLSSDGSRAALCDFGHALCLQSLLTGDYIPGTETHMAPEVVMGKPCDAKVDIWSSCCMMLHMLNGCHPWTQYFRGPLCLKIASEPPPIREIPPSCAPLTAQAIQEGLRKEPVHRASAMELRRKVGKALQEVGGLKSPWKGEYKEPR | CN1CC[C@@](C1=O)(O)C#Cc1ccc2c(-c3nc(c(n3CCO2)C(=O)NC2CCOCC2)C(=O)N)c1 | 0.0015 | 8.823909 | CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NC4CCOCC4)n2CCO3)C1=O | 1.485933 |
RRTAFFFDELCLWHAAGPHALTLPVGGWVQPPAAAGHAESPETKRRLKSLLDVSGLTARLQLRSAPPASDEDLLRVHPAHYLERFKALSDAGGGSLGQDAPIGPGSYEIARLSAGLAIAALDAVLAGEADNAYSLSRPPGHHCLPDQAMGFCFFANIAVAIEAAKARHGVERVAVLDWDVHHGNGTQAIYYRRDDVLSISLHQDGCFPPGYSGAEDIGEDRGRGFNLNVPLLPGGGHDAYMQAMQRIVLPALERFRPQLIVVASGFDANAVDPLARMQLHSDSFRAMTAMVRDAAERHAGGRLVVVHEGGFSEAYVPFCGLAVIEELSGVRSAVRDPLRDFIELQQPNAAFRDFQRQRLEELAAQFGLC | ONC(=O)C(C(C(C(C(C(C(=O)Nc1ccccc1)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F | 0.062 | 7.207608 | O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1 | 0.449757 |
HHHHGPGFDYAVAMAKRNIVTATTSKGEFTMLGVHDNVAILPTHASPGESIVIDGKEVEILDAKALEDQAGTNLEITIITLKRNEKFRDIRPHIPTQITETNDGVLIVNTSKYPNMYVPVGAVTEQGYLNLGGRQTARTLMYNFPTRAGQCGGVITCTGKVIGMHVGGNGSHGFAAALKRSYFT | OC[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C[C@@H]1CCNC1=O | 1.77 | 5.752027 | CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O | -0.483385 |
LQSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGHFPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVKFRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAERE | Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O | 14.9 | 4.826814 | O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 | -1.07652 |
SVVEEHGQLSISNGELVNERGEQVQLKGMSSHGLQWYGQFVNYESMKWLRDDWGINVFRAAMYTSSGGYIDDPSVKEKVKEAVEAAIDLDIYVIIDWHILSDNDPNIYKEEAKDFFDEMSELYGDYPNVIYEIANEPNGSDVTWGNQIKPYAEEVIPIIRNNDPNNIIIVGTGTWSQDVHHAADNQLADPNVMYAFHFYAGTHGQNLRDQVDYALDQGAAIFVSEWGTSAATGDGGVFLDEAQVWIDFMDERNLSWANWSLTHKDESSAALMPGANPTGGWTEAELSPSGTFVREKIRES | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC[C@@H]([C@H]2O)F)[C@@H]([C@H]([C@@H]1O)O)O | 26.700001 | 4.573489 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](F)CO[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | -1.238921 |
SPEFLGEEDIPREPRRIVIHRGSTGLGFNIVGTEDGEGIFISFILAGGPADLSGELRKGDQILSVNGVDLRNASHEQAAIALKNAGQTVTIIAQYKPEEYSRFEANSRVDSSGRIVTD | [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(C)C)CO)[C@H](O)C)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])[NH3+])CC(=O)N)Cc1ccc(cc1)O | 2.2 | 5.657578 | CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CCCC[NH3+])[C@@H](C)O)C(=O)O | -0.543935 |
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS | CC([C@@]12[NH2+]Cc3c([C@@](C1)(N(C2=O)C1CC1)O)cccc3)C | 8,000 | 2.09691 | CC(C)[C@]12C[C@](O)(c3ccccc3C[NH2+]1)N(C1CC1)C2=O | -2.826604 |
MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYSEIPNFPRAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANGEEVLAAGKQAAQKLEQFVSILMASIPL | OC[C@H]1[NH2+][C@H]([C@@H]([C@@H]1O)O)C1=CN=C2[C@@H]1N=CNC2=O | 0.011 | 7.958607 | O=C1NC=N[C@@H]2C([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)=CN=C12 | 0.931207 |
DILLTQSPVILSVSPGERVSFSCRASQSIGTNIHWYQQRTNGSPRLLIKYASESISGIPSRFSGSGSGTDFTLSINSVESEDIADYYCQQNNNWPTTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGA | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)O)[NH3+])CCC(=O)N)Cc1ccccc1)CC(=O)O)[C@H](O)C | 9.5 | 5.022276 | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | -0.951213 |
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | CCCc1c(OCCCOc2ccc3c(c2)ccn3CC(=O)O)ccc2c1ccc(c2)C(=O)c1ccccc1 | 0.05 | 7.30103 | CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2cc(C(=O)c3ccccc3)ccc12 | 0.509648 |
ATPHNSAQVGDFAETVLMCGDPLRAKLIAETYLENPKLVNNVRGIQGYTGTYKGKPISVMGHGMGLPSICIYAEELYSTYKVKTIIRVGTCGAIDMDIHTRDIVIFTSAGTNSKINRIRFMDHDYPATASFDVVCALVDAAKELNIPAKVGKGFSTDLFYNPQTELAQLMNKFHFLAVEMESAGLFPIADLYGARAGCICTVSDHILHHERQNSFQNMMKIALEAAIKLH | OC[C@H]1[NH2+][C@H]([C@@H]([C@@H]1O)O)[C@H]1C=Nc2c1ncnc2N | 0.001 | 9 | Nc1ncnc2c1N=C[C@@H]2[C@@H]1[NH2+][C@H](CO)[C@@H](O)[C@H]1O | 1.598822 |
EMVRFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPG | c1ccc(cc1)Cn1ncc(c1)C1=CN=C2[C@@H]1N=C(C=N2)c1ccncc1 | 0.037 | 7.431798 | C1=NC2=NC=C(c3cnn(Cc4ccccc4)c3)[C@H]2N=C1c1ccncc1 | 0.593481 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF | [NH3+]CCOC(=O)Cc1cccc2c1cccc2 | 4.5 | 5.346787 | [NH3+]CCOC(=O)Cc1cccc2ccccc12 | -0.743176 |
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | FC(P(=O)(O)O)(c1ccc2c(c1)cc(cc2)C(P(=O)(O)O)(F)F)F | 26 | 4.585027 | O=P(O)(O)C(F)(F)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1 | -1.231524 |
PNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIEQADWPEIKSTLPFGKIPILEVDGLTLHQSLAIARYLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSCFPWAEKKQDVKEQMFNELLTYNAPHLMQDLDTYLGGREWLIGNSVTWADFYWEICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKL | Cc1cc2ccccc2c(n1)c1ccc(cc1)C(=O)NCC[NH+]1CCOCC1 | 0.00826 | 8.08302 | Cc1cc2ccccc2c(-c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)n1 | 1.010965 |
IPPGLTELLQGYTVEVLRQQPPDLVEFAVEYFTRLREAR | O[C@H]1CSSC[C@@H]1O | 0.0004 | 9.39794 | O[C@H]1CSSC[C@@H]1O | 1.853933 |
ELVMTQTPKFMSTSVGDRVSITCKASQNVGTAVAWYQQKPGQSPKLLIYSASNRYTGVPDRFTGSGSGTDFTLTISNMQSEDLADYFCQQYSSYPLTFGGGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE | C=CC1=C(C)[C@H]2[NH2+][C@H]1/C=C/1\N[C@H](C(=C1C)CCC(O)O)CC1=N[C@H](C[C@@H]3[N@H+]([C@H](C2)C(=C3C)C=C)C)C(=C1CCC(O)O)C | 1.96 | 5.707744 | C=CC1=C(C)[C@@H]2C[C@@H]3C(C=C)=C(C)[C@H](C[C@H]4N=C(C[C@@H]5N/C(=C\[C@@H]1[NH2+]2)C(C)=C5CCC(O)O)C(CCC(O)O)=C4C)[N@H+]3C | -0.511774 |
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEVSLWDCDRKFRVKIRGIDIPVLLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCVQLLYYVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNYPIALPRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHILGNYERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLG | COc1ccc(cn1)NC(=O)c1cccc2c1nc(C)nc2N | 0.018 | 7.744728 | COc1ccc(NC(=O)c2cccc3c(N)nc(C)nc23)cn1 | 0.794093 |
MEVEKYDLTLDFDIQKRTFNGTETITADAGDIVLDAVGLQINWMKVNGRDTAFTYDGQTVRAPGDSQPQKIEISFAGKVSDSLSGIYYAGRENGMITTHFQATDARRMFPCVDHPAYKAVFAITVVIDKDYDAISNMPPKRIEVSERKVVEFQDTPRMSTYLLYVGIGKFRYEYEKYRDIDLILASLKDIRSKYPLDMARKSVEFYENYFGIPYALPKMHLISVPEFGAGAMENWGAITFREIYMDIAENSAVTVKRNSATVIAHEIAHQWFGDLVTMKWWNDLWLNESFATFMSYKTMDTLFPEWSFWGDFFVSRTSGALRSDSLKNTHPIEVDVRDPDEISQIFDEISYGKGASILRMIEDYAGYEEFRKGISKYLNDHKFGNAEGSDLWTAIEDVSGKPVKRVMEYWIKNPGYPVIKLKRNGRKITMYQTRFLLNGEEEGRWPVPVNIKKKDGVERILLEDEASIEADGLIKINADSAGFYRVLYDDATFSDVMGHYRDLSPLDRIGLVDDLFAFLLSGHIDPETYRQRIRNFFDDEDHNVITAIVGQMEYLRMLTHAFDDDARAFCRSRMQFLTGKQDENLKIALGRVSRLYVMVDESYAEEMSKLFKDFDSAEPEMRSSIATAYALVTGDLKGLLEKFRSVDRDEDRVRIISAFGKLKSNTDLSTVYGMVEKTEIKKQDMISFFSSALETLPGREFIFANLDRIIRLVIRYFTGNRTASRTVEMMIPVIGLDHPDAEDIVRNIGSKNISMGLAKGIEMLAVNRKLVERIRQTAVK | O=NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])CCCCNC(=O)OCc1ccccc1 | 30 | 4.522879 | [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N=O | -1.271366 |
ADVQQKLAELERQSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAAAAVLKKSESEPNLLNQRVEIKKSDLVNYNPIAEKHVNGTMSLAELSAAALQYSDNVAMNKLIAHVGGPASVTAFARQLGDETFRLDRTEPTLNTAIPGDPRDTTSPRAMAQTLRNLTLGKALGDSQRAQLVTWMKGNTTGAASIQAGLPASWVVGDKTGSGGYGTTNDIAVIWPKDRAPLILVTYFTQPQPKAESRRDVLASAAKIVTDGL | O=CN1C[C@@H](CC[C@H]1C(=O)NC1CC[NH2+]CC1)[NH2+]OS(=O)(=O)O | 0.4 | 6.39794 | O=CN1C[C@H]([NH2+]OS(=O)(=O)O)CC[C@H]1C(=O)NC1CC[NH2+]CC1 | -0.069304 |
SEVQLVESGGGLVQPGGSLRLSCAASGFNVSSYSIHWVRQAPGKGLEWVAYISSSSGYTYYADSVKGRFTISADTSKNTAYLQMNSLRAEDTAVYYCARTWYYGFDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKS | 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)O)C)CO)CC(C)C)CO)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](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[NH3+])CO)C)CCCNC(=N)N)CCC(=O)O)CC(C)C)CC(=O)O)CCC(=O)O)CC(C)C | 0.006 | 8.221848 | CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)C[NH3+])[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O | 1.099965 |
MRVIFSEDHKLRNAKTELYGGELVPPFEAPFRAEWILAAVKEAGFDDVVAPARHGLETVLKVHDAGYLNFLETAWDRWKAAGYKGEAIATSFPVRRTSPRIPTDIEGQIGYYCNAAETAISPGTWEAALSSMASAIDGADLIAAGHKAAFSLCRPPGHHAGIDMFGGYCFINNAAVAAQRLLDKGAKKIAILDVDFHHGNGTQDIFYERGDVFFASLHGDPAEAFPHFLGYAEETGKGAGAGTTANYPMGRGTPYSVWGEALTDSLKRIAAFGAEAIVVSLGVDTFEQDPISFFKLTSPDYITMGRTIAASGVPLLVVMEGGYGVPEIGLNVANVLKGVAG | ONC(=O)CCCCC[NH2+]CCC[NH3+] | 0.39 | 6.408936 | [NH3+]CCC[NH2+]CCCCCC(=O)NO | -0.062255 |
GSRIKTLSVSRPIIYGNTAKKMGSVKPPNAPAEHTHLWTIFVRGPQNEDISYFIKKVVFKLHDTYPNPVRSIEAPPFELTETGWGEFDINIKVYFVEEANEKVLNFYHRLRLHPYAAEVSSVYFDEIVFNEPNEEFFKILMSR | OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)C)NC(=O)[C@H](CCCCNC(=O)C)[NH3+] | 10 | 5 | CC(=O)NCCCC[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O | -0.965494 |
EETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQEKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQ | C[N@@H+]1CC[N@@H+](CC1)CCNc1cc(F)c2c(c1)oc1c(c2=O)C(=N[C@H]1Cc1ccc2c(c1)OCO2)c1nccs1 | 0.00039 | 9.408936 | C[NH+]1CC[NH+](CCNc2cc(F)c3c(=O)c4c(oc3c2)[C@H](Cc2ccc3c(c2)OCO3)N=C4c2nccs2)CC1 | 1.860982 |
VEAFCATWKLTNSQNFDEYMKALGVGFATRQVGNVTKPTVIISQEGDKVVIRTLSTFKNTEISFQLGEEFDETTADDRNCKSVVSLDGDKLVHIQKWDGKETNFVREIKDGKMVMTLTFGDVVAVRHYEKA | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O | 0.0534 | 7.272459 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O | 0.491331 |
HMIGITQAEAVLTIELQRPERRNALNSQLVEELTQAIRKAGDGSARAIVLTGQGTAFCAGADLSGDAFAADYPDRLIELHKAMDASPMPVVGAINGPAIGAGLQLAMQCDLRVVAPDAFFQFPTSKYGLALDNWSIRRLSSLVGHGRARAMLLSAEKLTAEIALHTGMANRIGTLADAQAWAAEIARLAPLAIQHAKRVLNDDGAIEEAWPAHKELFDKAWGSQDVIEAQVARMEKRPPKFQGA | CCc1ccc(cc1)[C@@H]1Nc2c(cnn2[C@@H](C1)C(F)(F)F)C(=O)NCc1ccc(cc1)OC | 5.6 | 5.251812 | CCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(OC)cc4)c3N2)cc1 | -0.804063 |
HHRGLASANVDFAFSLYKHLVALSPKKNIFISPVSISMALAMLSLGTCGHTRAQLLQGLGFNLTERSETEIHQGFQHLHQLFALEMTMGNALFLDGSLELLESFSADIAHYYESEVLAMNFQDWATASRQINSYVKNKTQGKIVDLFSGLDSPAILVLVNYIFFKGTWTQPFDLASTREENFYVDETTVVKVPMMLQSSTISYLHDSELPCQLVQMNYVGNGTVFFILPDKGKMNTVIAALSRDTINRWSAGLTSSQVDLYIPKVTISGVYDLGDVLEEMGIADLFTNQANFSRITQDAQLKSSKVVHKAVLQLNEEGVDTAGSTGVTLNLT | O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C | 0.085 | 7.070581 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 0.361912 |
EKTELIQKAKLAEQAERYDDMATCMKAVTEQGAELSNEERNLLSVAYKNVVGGRRSAWRVISSIEQKTDTSDKKLQLIKDYREKVESELRSICTTVLELLDKYLIANATNPESKVFYLKMKGDYFRYLAEVACGDDRKQTIDNSQGAYQEAFDISKKEMQPTHPIRLGLALNFSVFYYEILNNPELACTLAKTAFDEAIAELDTLNEDSYKDSTLIMQLLRDNLTLWTS | CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CO)CO)COP(=O)(O)O | 16.5 | 4.782516 | CSCC[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O | -1.104918 |
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKD | OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1c(Br)c(Br)c(c2Br)Br | 0.032 | 7.49485 | OC[C@H]1O[C@@H](n2cnc3c(Br)c(Br)c(Br)c(Br)c32)C[C@@H]1O | 0.633902 |
TMADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLRSASSLALAIAITALYSAVCAVGLLGNVLVMFVIVRYTKMKTATNIYIFSLALAGALATSTLPFQSADYLMETWPFGELLCKAVLSIDYYSMFTSIFTLTMMCVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTRPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVVAFVVCWAPIHIFVIVWTLVDIDRRDPLVVAALHLCIALGYINSSLNPVLYAFLDKNFKRCF | CCN(C(=O)c1ccc(cc1)[C@@H]([N@@H+]1C[C@@H](C)[N@H+](C[C@@H]1C)Cc1ccccc1)c1cccc(c1)O)CC | 0.00039 | 9.408936 | CCN(CC)C(=O)c1ccc([C@H](c2cccc(O)c2)[N@@H+]2C[C@@H](C)[N@@H+](Cc3ccccc3)C[C@@H]2C)cc1 | 1.860982 |
SITENTSWNKEFSAEAVNGVFVLCKSSSKSCATNDLARASKEYLPASTFKIPNAIIGLETGVIKNEHQVFKWDGKPRAMKQWERDLTLRGAIQVSAVPVFQQIAREVGEVRMQKYLKKFSYGNQNISGGIDKFWLEGQLRISAVNQVEFLESLYLNKLSASKENQLIVKEALVTEAAPEYLVHSKTGFSGVGTESNPGVAWWVGWVEKETEVYFFAFNMDIDNESKLPLRKSIPTKIMESEGII | OC(=O)C[C@H]1OB(c2c1c(C)c(c(c2)Oc1snc(n1)N)C)O | 3.1 | 5.508638 | Cc1c(Oc2nc(N)ns2)cc2c(c1C)[C@@H](CC(=O)O)OB2O | -0.639417 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESRSHHHH | N=C1O[C@H]2[C@@](N1)(CCCC2)c1cccc(c1)c1cncc(c1)Cl | 11.8 | 4.928118 | N=C1N[C@@]2(c3cccc(-c4cncc(Cl)c4)c3)CCCC[C@H]2O1 | -1.011576 |
NAEEQQYLNLVQYIINHGEDRPDRTGTGTLSVFAPSPLKFSLRNKTFPLLTTKRVFIRGVIEELLWFIRGETDSLKLREKNIHIWDANGSREYLDSIGLTKRQEGDLGPIYGFQWRHFGAEYIDCKTNYIGQGVDQLANIIQKIRTSPYDRRLILSAWNPADLEKMALPPCHMFCQFYVHIPSRPELSCQLYQRSCDMGLGVPFNIASYALLTCMIAHVCDLDPGDFIHVMGDCHIYKDHIEALQQQLTRSPRPFPTLSLNRSITDIEDFTLDDFNIQNYHPYETIKMKMSI | C#CCN(c1ccc(cc1)C(=O)N[C@@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)nc([nH]2)N | 0.09 | 7.045757 | C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 | 0.345998 |
MPMQMFMQVYDEIQMFLLEELELKFDMDPNRVRYLRKMMDTTCLGGKYNRGLTVIDVAESLLDGARRKRVLHDACVCGWMIEFLQAHYLVEDDIMDNSVTRRGKPCWYRHPDVTVQCAINDGLLLKSWTHMMAMHFFADRPFLQDLLCRFNRVDYTTAVGQLYDVTSMFDSNKLDPDVSQPTDFAEFTLSNYKRIVKYKTAYYTYLLPLVMGLIVSEALPTVDMGVTEELAMLMGEYFQVQDDVMDCFTPPRLGKVGTDIQDAKCSWLAVTFLAKASSAQVAEFKANYGSGDSEKVATVRRLYEEADLQGDYVAYEAAVAEQVKELIEKLRLCSPGFAASVETLWGKTYKR | OP(=O)(C(P(=O)(O)O)(CCc1cccnc1)O)O | 33 | 4.481486 | O=P(O)(O)C(O)(CCc1cccnc1)P(=O)(O)O | -1.297902 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | Nc1nccc(n1)c1sc(nc1C)C | 13 | 4.886056 | Cc1nc(C)c(-c2ccnc(N)n2)s1 | -1.038541 |
SEPQRLFFAIDLPAEIREQIIHWRAKHFPPEAGRPVAADNLHLTLAFLGEVSAEKEKALSLLAGRIRQPGFTLTLDDAGQWLRSRVVWLGMRQPPRGLIQLANMLRSQAARSGCFRPFHPHITLLRDASEAVTIPPPGFNWSYAVTEFTLYASSFARGRTRYTPLKRWALTQ | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 67 | 4.173925 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.495073 |
QVTLDFFQFKAEAADWFKQAAQEFEKENPDIRININNLRTRFVKDRVPDVITFNGDYSFGTFAASGVFHDFTDDPLVSELNEGMVNIAKNLVQTSDPAKKRLYGLPFAGNASGYIYNKDLFRKVGLDPDNPPQTWDEFIAMLKKFRDAGINPVQATLADAWTTQAPLASLAGTLVPESEYAALKSGDTTFKQIWTEPIEKEIELFKYADSEKGVTYQQGTQNFAKGTAAIIPLGTYAIPQITMVNKDIDLGFAQMPATNDASKQILTAGDDVILTMGANSRHKEQSMRFIRFLMSKKQLENYADAQSAITPLKETYFGNKALEPVRPFFESNRVADFCDHYIPSSINIGGYLQSAIMSGNVNQFIDSMQNEWNKVQA | OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O | 27 | 4.568636 | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | -1.242032 |
QLIPPLINLLMSIEPDVIYAGHDNPDTSSSLLTSLNQLGERQLLSVVKWSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDLILNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPLEGLRSQTQFEEMRSSYIRELIKAIGLRQGVVSSSQRFYQLTKLLDNLHDLVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFHK | C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@@H]1CCC(=O)C2 | 0.0004 | 9.39794 | C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C | 1.853933 |
NQFYSVEVGDSTFTVLKRYQNLKPIGSGGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYDPAEVEAPPPDEREHTIEEWKELIYKEVMN | O=C(Nc1cc(cc(c1)c1[nH]nc2c1ccc(c2)Nc1ccccc1Cl)C(=O)O)CCC[NH+](C)C | 0.003 | 8.522879 | C[NH+](C)CCCC(=O)Nc1cc(C(=O)O)cc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)c1 | 1.292949 |
VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND | COc1ccc(cc1/C=C\c1cnc2c(c1C)c(N)nc(n2)N)OC | 0.112 | 6.950782 | COc1ccc(OC)c(/C=C\c2cnc3nc(N)nc(N)c3c2C)c1 | 0.285111 |
CSPGIWQLDTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSATVKAAWWAGIKQEFGIPNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGYSAGERIVDIIATD | OC(=O)[C@H](c1c(C)nc2c(c1c1ccc(c(c1)C)C)cccc2)OC(C)(C)C | 0.055 | 7.259637 | Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3ccccc23)cc1C | 0.483112 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYETLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | Oc1cc(O)c(cc1n1c(=O)[nH]c2c1ccc(c2)CNS(=O)(=O)c1cccc2c1cccc2)Cl | 0.03 | 7.522879 | O=c1[nH]c2cc(CNS(=O)(=O)c3cccc4ccccc34)ccc2n1-c1cc(Cl)c(O)cc1O | 0.65187 |
LLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPELHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTSKRLAGEFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPPFYELGEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLVDEFLKV | [NH3+]CCNS(=O)(=O)c1ccc(s1)[C@H]1C=CN=C2C1=CC(=N2)C | 0.25 | 6.60206 | CC1=NC2=NC=C[C@H](c3ccc(S(=O)(=O)NCC[NH3+])s3)C2=C1 | 0.061553 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT | NC(=N)c1ccc2c(c1)ccc(c2)[C@@H]1C[C@H]1c1ccccc1 | 1.31 | 5.882729 | N=C(N)c1ccc2cc([C@@H]3C[C@H]3c3ccccc3)ccc2c1 | -0.399595 |
AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEK | OC(=O)Cc1coc2c1ccc(c2)OCc1ccccc1 | 820 | 3.086186 | O=C(O)Cc1coc2cc(OCc3ccccc3)ccc12 | -2.1924 |
EFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELE | S=C(Nc1ccc(cc1)S(=O)(=O)N1CCCCC1)NCc1cccnc1 | 0.007 | 8.154902 | O=S(=O)(c1ccc(NC(=S)NCc2cccnc2)cc1)N1CCCCC1 | 1.057047 |
EKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDENALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAKTSEFLNKMTESTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYVWSSKTTVWDWELMN | COC(=O)c1c(O)cc(c(c1CCc1ccccc1Cc1ccccc1)Cl)O | 0.63 | 6.200659 | COC(=O)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccccc1 | -0.195776 |
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICD | OC[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)[C@@H](NC(=O)C[NH+]1CCOCC1)C)O)C | 2.979 | 5.525929 | COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](C)CO)cc1 | -0.628332 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | CCCNc1nc(c(s1)[C@@H](c1cccnc1)O)N | 3.1 | 5.508638 | CCCNc1nc(N)c([C@H](O)c2cccnc2)s1 | -0.639417 |
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETNKFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA | OC(=O)CC[C@@H](C(=O)O)C[P@](=O)(CCC(=O)O)O | 0.0007 | 9.154902 | O=C(O)CC[C@H](C[P@@](=O)(O)CCC(=O)O)C(=O)O | 1.698126 |
DTPANCTYLDLLGTWVFQVGSSGSQRDVNCSVMGPQEKKVVVYLQKLDTAYDDLGNSGHFTIIYNQGFEIVLNDYKWFAFFKYKEEGSKVTTYCNETMTGWVHDVLGRNWACFTGKKV | N=C[C@@]1(NC(=O)[C@H](Cc2cccs2)[NH3+])C[C@@H]1c1ccc(cc1)c1ccc(cc1)S(=O)(=O)N1CC[N@H+](CC1)C | 0.006 | 8.221848 | C[NH+]1CCN(S(=O)(=O)c2ccc(-c3ccc([C@H]4C[C@@]4(C=N)NC(=O)[C@@H]([NH3+])Cc4cccs4)cc3)cc2)CC1 | 1.099965 |
RIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL | O=C(n1cccc1)C[NH+]1CCN(CC1)c1ncnc(c1)c1cc2c(s1)cccc2 | 0.51 | 6.29243 | O=C(C[NH+]1CCN(c2cc(-c3cc4ccccc4s3)ncn2)CC1)n1cccc1 | -0.136944 |
DLSSLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVTEEIKLEINMLKKYSHHRNIATYYGAFIKKSPPGHDDQLWLVMEFCGAGSITDLVKNTKGNTLKEDWIAYISREILRGLAHLHIHHVIHRDIKGQNVLLTENAEVKLVDFGVNTFIGTPYWMAPEVIACDENPDATYDYRSDLWSCGITAIEMAEGAPPLCDMHPMRALFLIPRNPPPRLKSKKWSKKFFSFIEGCLVKNYMQRPSTEQLLKHPFIRDQPNERQVRIQLKDHIDRT | CCCCCC(=O)c1c(=O)[nH]cc(c1O)c1ccc(cc1)O | 1.9 | 5.721246 | CCCCCC(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O | -0.503118 |
SMKVSRDSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARI | COc1cc(ccc1OC)C1=NNC(=O)/C/1=N/Nc1ccc(cc1)Cl | 0.002 | 8.69897 | COc1ccc(C2=NNC(=O)/C2=N/Nc2ccc(Cl)cc2)cc1OC | 1.405838 |
HMSTSRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGAKRELLEESGLSVDTLHKVGHISFEFVGSPELMDVHIFSADHVHGTPTESEEMRPQWFQLDQIPFADLWPDDSYWFPLLLQKKKFCGHFKFQDQDTILSYSLREVD | Nc1nc(NC2CC2)cc(n1)c1cccc(c1Cl)Cl | 0.138 | 6.860121 | Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1 | 0.22699 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Cc1cc(C)nc(n1)SCC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl | 0.15 | 6.823909 | Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1 | 0.203776 |
SSNDNIELVDFQNIMFYGDAEVGDNQQPFTFILDTGSANLWVPSVKCTTAGCLTKHLYDSSKSRTYEKDGTKVEMNYVSGTVSGFFSKDLVTVGNLSLPYKFIEVIDTNGFEPTYTASTFDGILGLGWKDLSIGSVDPIVVELKNQNKIENALFTFYLPVHDKHTGFLTIGGIEERFYEGPLTYEKLNHDLYWQITLDAHVGNISLEKANCIVDSGTSAITVPTDFLNKMLQNLDVIKVPFLPFYVTLCNNSKLPTFEFTSENGKYTLEPEYYLQHIEDVGPGLCMLNIIGLDFPVPTFILGDPFMRKYFTVFDYDNHSVGIALAKKNL | N=c1[nH]c2cc(ccc2c(=O)n1C[C@H]1CC[C@H](O1)c1ccccc1)c1ccccc1 | 0.57 | 6.244125 | N=c1[nH]c2cc(-c3ccccc3)ccc2c(=O)n1C[C@H]1CC[C@@H](c2ccccc2)O1 | -0.167911 |
MIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFCRTDLDPVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFDGFKVSFEIDQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYM | OCCCNC(=O)CC[C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#Cc1ccccc1 | 0.0053 | 8.275724 | O=C(CC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO)NCCCO | 1.134504 |
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.