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 |
|---|---|---|---|---|---|
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSMAHSPPGHHSVTGRPLALAEYVIYRGEQAYPEYLITYQIMRPE | N#Cc1ccc2c(c1)[nH]c(=O)n2[C@@H]1C[C@H](C1)c1nnc(n1c1ccccc1Cl)c1ccncn1 | 0.0063 | 8.20066 | N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1 | 1.086381 |
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | N=C1SC[C@@H]2[C@H](N1)CC[C@@H](C2)NC(=O)c1cccc(c1)Cl | 1.83 | 5.737549 | N=C1N[C@@H]2CC[C@H](NC(=O)c3cccc(Cl)c3)C[C@@H]2CS1 | -0.492667 |
AVPFVEDWDLVQTLGEGEVQLAVNRVTEEAVAVKIVDMKNIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTS | [NH3+]CCCc1cc2c(c[nH]c(=O)c2c2c1ccc(c2)C1=CN=NC1)C1=CC(=O)CC=C1 | 0.001 | 9 | [NH3+]CCCc1cc2c(C3=CC(=O)CC=C3)c[nH]c(=O)c2c2cc(C3=CN=NC3)ccc12 | 1.598822 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | Nc1ncccc1NCc1ccccc1 | 310 | 3.508638 | Nc1ncccc1NCc1ccccc1 | -1.921574 |
SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR | O=C1NCC(Cc2c1sc(n2)N)(C)C | 500 | 3.30103 | CC1(C)CNC(=O)c2sc(N)nc2C1 | -2.054668 |
ITGGSSAVAGQWPWQVSITYEGVHVCGGSLVSEQWVLSAAHCFPSEHHKEAYEVKLGAHQLDSYSEDAKVSTLKDIIPHPSYLQEGSQGDIALLQLSRPITFSRYIRPISLPAAQASFPNGLHCTVTGWGHVAPSVSLLTPKPLQQLEVPLISRETCNSLYNIDAKPEEPHFVQEDMVCAGYVEGGKDACQGDSGGPLSCPVEGLWYLTGIVSWGDACGARNRPGVYTLASSYASWIQSKVTELQP | [NH3+]CCCC[C@@H]([C@@H](c1nc2c(o1)cccc2)O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)OCc1ccccc1)CCc1ccccc1)OCc1ccc(cc1)C | 0.012 | 7.920819 | Cc1ccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CCCC[NH3+])[C@H](O)c3nc4ccccc4o3)N(C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc3ccccc3)C2)cc1 | 0.906981 |
MGSLNQDATILRQAKLGLSDPAQSLSSWSDVTPCKWLGVSCDATSNVVSVDLSSFMLVGPFPSILCHLPSLHSLSLYNNSINGSLSADDFDTCHNLISLDLSENLLVGSIPKSLPFNLPNLKFLEISGNNLSDTIPSSFGEFRKLESLNLAGNFLSGTIPASLGNVTTLKELKLAYNLFSPSQIPSQLGNLTELQVLWLAGCNLVGPIPPSLSRLTSLVNLDLTFNQLTGSIPSWITQLKTVEQIELFNNSFSGELPESMGNMTTLKRFDASMNKLTGKIPDNLNLLNLESLNLFENMLEGPLPESITRSKTLSELKLFNNRLTGVLPSQLGANSPLQYVDLSYNRFSGEIPANVCGEGKLEYLILIDNSFSGEISNNLGKCKSLTRVRLSNNKLSGQIPHGFWGLPRLSLLELSDNSFTGSIPKTIIGAKNLSNLRISKNRFSGSIPNEIGSLNGIIEISGAENDFSGEIPESLVKLKQLSRLDLSKNQLSGEIPRELRGWKNLNELNLANNHLSGEIPKEVGILPVLNYLDLSSNQFSGEIPLELQNLKLNVLNLSYNHLSGKIPPLYANKIYAHDFIGNPGLCVD | CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CC1=NC=NC1)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)C[NH3+])CO)O)CO | 135 | 3.869666 | CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C[NH3+])C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CC(N)=O)C(=O)O | -1.690127 |
MRTYTFDQVEKAIEQLYPDFTINTIEISGEGNDCIAYEINRDFIFKFPKHSRGSTNLFNEVNILKRIHNKLPLPIPEVVFTGMPSETYQMSFAGFTKIKGVPLTPLLLNNLPKQSQNQAAKDLARFLSELHSINISGFKSNLVLDFREKINEDNKKIKKLLSRELKGPQMKKVDDFYRDILENEIYFKYYPCLIHNDFSSDHILFDTEKNTICGIIDFGDAAISDPDNDFISLMEEEYGMEFVSKILNHYKHKDIPTVLEKYRMKEKYWSFEKIIYGKEYGYMDWYEEGLNEIRSIK | [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O | 25 | 4.60206 | [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -1.220605 |
MDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDKDYALKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLFDYAEHDLWHIIKFHRASKANLPRGMVKSLLYQILDGIHYLHANWVLHRDLKPANILVMGEGPERGRVKIADMGFARVTFWYRAPELLLGARHYTKAIDIWAIGCIFAELLTSEPIFHCRQNPYHHDQLDRIFNVMGFPADKDWEDIKKMPEHSTLMKDFRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLTMDPIKRITSEQAMQDPYFLEDPLPTSDVFAGCQIPYPKREFLTEEE | Clc1ccc(cc1)[C@@H]1CCCN1C(=O)c1cnc2c(c1)[C@H](C)N=N2 | 0.0026 | 8.585027 | C[C@@H]1N=Nc2ncc(C(=O)N3CCC[C@H]3c3ccc(Cl)cc3)cc21 | 1.332791 |
RPVDVSVSIFINKIYGVNTLEQTYKVDGYIVAQWTGKPRKTPGDKPLIVENTQIERWINNGLWVPALEFINVVGSPDTGNKRLMLFPDGRVIYNARFLGSFSNDMDFRLFPFDRQQFVLELEPFSYNNQQLRFSDIQVYTENIDNEEIDEWWIRGKASTHISDIRYDHLSSVQPNQNEFSRITVRIDAVRNPSYYLWSFILPLGLIIAASWSVFWLESFSERLQTSFTLMLTVVAYAFYTSNILPRLPYTTVIDQMIIAGYGSIFAAILLIIFAHHRQANGVEDDLLIQRCRLAFPLGFLAIGCVLVIR | FC(O[C@@H](C(F)(F)F)Cl)F | 21.9 | 4.659556 | FC(F)O[C@H](Cl)C(F)(F)F | -1.183745 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE | Clc1ccc(cc1)c1cc2c(C)cccc2c(=O)[nH]1 | 0.032 | 7.49485 | Cc1cccc2c(=O)[nH]c(-c3ccc(Cl)cc3)cc12 | 0.633902 |
PIELLPETPSQTAGPYVHIGLALEAAGNPTRDQEIWNRLAKPDAPGEHILLLGQVYDGNGHLVRDSFLEVWQADANGEYQDAYNLENAFNSFGRTATTFDAGEWTLHTVKPGVVNNAAGVPMAPHINISLFARGINIHLHTRLYFDDEAQANAKCPVLNLIEQPQRRETLIAKRCEVDGKTAYRFDIRIQGEGETVFFDF | Oc1cccc(c1)C(=O)O | 4,000 | 2.39794 | O=C(O)c1cccc(O)c1 | -2.63362 |
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA | Nc1nc2NC(C)(C)C(=Nc2c(n1)N)C | 35 | 4.455932 | CC1=Nc2c(N)nc(N)nc2NC1(C)C | -1.314284 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR | Nc1scc(n1)c1cc(n(c1C)C[C@H]1CCCO1)C | 195 | 3.709965 | Cc1cc(-c2csc(N)n2)c(C)n1C[C@H]1CCCO1 | -1.792508 |
MLGNLKPQAPDKILALMGEFRADPRQGKIDLGVGVYKDATGHTPIMRAVHAAEQRMLETETTKTYAGLSGEPEFQKAMGELILGDGLKSETTATLATVGGTGALRQALELARMANPDLRVFVSDPTWPNHVSIMNFMGLPVQTYRYFDAETRGVDFEGMKADLAAAKKGDMVLLHGCCHNPTGANLTLDQWAEIASILEKTGALPLIDLAYQGFGDGLEEDAAGTRLIASRIPEVLIAASCSKNFGIYRERTGCLLALCADAATRELAQGAMAFLNRQTYSFPPFHGAKIVSTVLTTPELRADWMAELEAVRSGMLRLREQLAGELRDLSGSDRFGFVAEHRGMFSRLGATPEQVKRIKEEFGIYMVGDSRINIAGLNDNTIPILARAIIEVGV | OC(=O)CCCc1ccccc1 | 5,000 | 2.30103 | O=C(O)CCCc1ccccc1 | -2.695747 |
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE | CC(CCNS(=O)(=O)c1ccc(cc1)c1csc(n1)C)C | 4.9 | 5.309804 | Cc1nc(-c2ccc(S(=O)(=O)NCCC(C)C)cc2)cs1 | -0.766885 |
GGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLVG | O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 140 | 3.853872 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.700252 |
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQAEIAEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYADSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQA | CC(CCC(=O)N[C@H](C(=O)N[C@H]([C@@H](c1nccs1)O)CCCNC(=N)N)C(C)C)C | 0.85 | 6.070581 | CC(C)CCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)[C@H](O)c1nccs1)C(C)C | -0.279167 |
HLSLLYHLTAVSSPAPGTPAFWVSGWLGPQQYLSYNSLRGEAEPCGAWVWENQVSWYWEKETTDLRIKEKLFLEAFKALGGPYTLQGLLGCELGPDNTSVPTAKFALNGEEFMNFDLKQGTWGGDWPEALAISQRWQQQDKAANKELTFLLFSCPHRLREHLERGRGNLEWKEPPSMRLKARPSSPGFSVLTCSAFSFYPPELQLRFLRNGLAAGTGQGDFGPNSDGSFHASSSLTVKSGDEHHYCCIVQHAGLAQPLRVEL | CC(=O)[C@@H]1C(=Nc2n([C@@H]1c1cccc(c1)F)ncn2)C | 80 | 4.09691 | CC(=O)[C@@H]1C(C)=Nc2ncnn2[C@@H]1c1cccc(F)c1 | -1.544446 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H]1OC(=O)N(C1)c1cccc(c1)C(=O)C)O)CC(C)C | 0.000001 | 12.09691 | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(C(C)=O)c3)C(=O)O2)cc1 | 3.584185 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDCGY | N=C1N[C@](C(=O)N1C)(c1ccncc1)c1cccc(c1)c1cccnc1 | 0.06 | 7.221849 | CN1C(=N)N[C@](c2ccncc2)(c2cccc(-c3cccnc3)c2)C1=O | 0.458886 |
DTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDAVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEMNPDYAAITQQMLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKVVDGLEKAIYQG | Cc1ccc(cc1)S(=O)(=O)c1cc(F)c(c2c1cccn2)O | 0.5 | 6.30103 | Cc1ccc(S(=O)(=O)c2cc(F)c(O)c3ncccc23)cc1 | -0.131431 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | Nc1nc(sc1C(=O)c1ccccc1)Nc1cccc(c1)S(=O)(=O)N | 6.7 | 5.173925 | Nc1nc(Nc2cccc(S(N)(=O)=O)c2)sc1C(=O)c1ccccc1 | -0.853994 |
RVAAFDLDGVLALPSIGPTEQLMKGKITFSQWVPLQIFSQAMAARSINRPMLQAAIALKKKGFTTCIVTNNWLDDGDKRDSLAQMMCELSQHFDFLIESCQVGMIKPEPQIYNFLLDTLKAKPNEVVFLDDFGSNLKPARDMGMVTILVHNTASALRELEKVTGTQFPEAPLPVPCNPNDVSHGYVTVKPGIRLHFVEMGSGPALCLCHGFPESWFSWRYQIPALAQAGFRVLAIDMKGYGDSSSPPEIEEYAMELLCKEMVTFLDKLGIPQAVFIGHDWAGVMVWNMALFYPERVRAVASLNTPFMPPDPDVSPMKVIRSIPVFNYQLYFQEPGVAEAELEKNMSRTFKSFFRASDETGFIAVHKATEIGGILVNTPEDPNLSKITTEEEIEFYIQQFKKTGFRGPLNWYRNTERNWKWSCKGLGRKILVPALMVTAEKDIVLRPEMSKNMEKWIPFLKRGHIEDCGHWTQIEKPTEVNQILIKWLQTE | O=C(Nc1ccc(cc1)I)NC1CCCCC1 | 0.017 | 7.769551 | O=C(Nc1ccc(I)cc1)NC1CCCCC1 | 0.810007 |
GVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGKFIDGEMIEGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLPDPYESERVYVAESLISSAGEGLFSKVAVGPNTVMSFYNGVRITHQEVDSRDWALNGNTLSLDEETVIDVPEPYNHVSKYCASLGHKANHSFTPNCIYDMFVHPRFGPIKCIRTLRAVEADEELTVAYGYDHEAPEWYQVELKAFQAT | OC(=O)[C@H](CC[C@@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+])[NH3+] | 2.5 | 5.60206 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O | -0.579526 |
VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGWVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACALRKKATVFRQQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNAMKLVVQAGLFHGNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYLPEVAPVYFPALEKILELLREILERELYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFRVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESW | CS(=O)(=O)N1CC[NH+](CC1)Cc1cc2c(s1)c(nc(n2)C1=CC=CC2=NN=C[C@H]12)N1CCOCC1 | 0.003 | 8.522879 | CS(=O)(=O)N1CC[NH+](Cc2cc3nc(C4=CC=CC5=NN=C[C@H]45)nc(N4CCOCC4)c3s2)CC1 | 1.292949 |
ADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAHLDAIPILYYIIFVIGFLVNIVVVTLFCCQKGPKKVSSIYIFNLAVADLLLLATLPLWATYYSYRYDWLFGPVMCKVFGSFLTLNMFASIFFITCMSVDRYQSVIYPFPWQASYIVPLVWCMACLSSLPTFYFRDVRTIEYLGVNACIMAFPPEKYAQWSAGIALMKNILGFIIPLIFIATCYFGIRKHLLKTNSYGKNRITRDQVLKMAAAVVLAFIICWLPFHVLTFLDALAWMGVINSCEVIAVIDLALPFAILLGFTNSCVNPFLYCFVGNRFQQKLRSVFR | CCC1=Nc2ccc(cc2[C@H](N1Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)O)N(C(=O)c1cccs1)Cc1ccccc1 | 0.00034 | 9.468521 | CCC1=Nc2ccc(N(Cc3ccccc3)C(=O)c3cccs3)cc2[C@@H](O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 | 1.899181 |
SDLKDAEAVQKFFLEEIQLGEELLAQGDYEKGVDHLTNAIAVCGQPQQLLQVLQQTLPPPVFQMLLTKL | [NH3+]CC(=O)N[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCNC(=N)N)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccc(cc1)O)CO)CC(C)C)CC(C)C)CCCNC(=N)N | 1.4 | 5.853872 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@@H](NC(=O)C[NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O | -0.418095 |
SEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH | CCc1sc2c(c1c1cccc3c1cc[nH]3)c(ncn2)N[C@@H](C(=O)O)Cc1ccccc1 | 0.32 | 6.49485 | CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc2[nH]ccc12 | -0.007177 |
YDLLFKIVLIGDSGVGKSNLLSRFTKNEFNMGVEFATRTLEIEGKRIKAQIWDTAGQERYRAITSAYYRGAVGALIVYDSKSSSYENCNHWLSELRENADVAVGLIGNKSDLAHLRAVPTEESKTFAQENQLLFTETSALSENVDKAFEELINTIYQKVPTISL | O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O | 18.9 | 4.723538 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 | -1.142728 |
SVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIAIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQPGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFAAARRQLKQMESQPLPGERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRS | Nc1nnc(c(n1)c1ccccc1)c1cc(C)nc(c1)C | 0.00116 | 8.935542 | Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc(C)n1 | 1.557499 |
XMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | CNS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1cnc(n1C1CC1)C | 0.083 | 7.080922 | CNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C3CC3)n2)cc1 | 0.368541 |
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEICHLLCKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE | CC[C@@H]1CCCC[C@@]1(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](c1cccc(c1)OCC(=O)O)CCc1ccc(c(c1)OC)OC | 5.8 | 5.236572 | CC[C@@H]1CCCC[C@@]1(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1 | -0.813833 |
EYLEVYVSASEHPNHFWIQIVGSRSLQLDKLVNEMTQHYENSVPEDLTVHVGDIVAAPLPTNGSWYRARVLGTLENGNLDLYFVDFGDNGDCPLKDLRALRSDFLSLPFQAIECSLARIAPSGDQWEEEALDEFDRLTHCADWKPLVAKISSYVQTGISTWPKIYLYDTSNGKKLDIGLELVHKGYAIELPED | [NH3+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC)C)CCCNC(=N)N)C)CCCNC(=N)N | 0.68 | 6.167491 | CNC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[NH3+] | -0.21704 |
MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERAAAEL | COCCNC(=O)c1nc([nH]c(=O)c1O)[C@@H]1CCCN1C(=O)COc1ccccc1 | 1.6 | 5.79588 | COCCNC(=O)c1nc([C@@H]2CCCN2C(=O)COc2ccccc2)[nH]c(=O)c1O | -0.455272 |
SGSVSSGQAHSLASLAKTWSGPETEDNEGVLLTEKLKPVDYEYREEVHWMTHQPRLGRGSFGEVHRMKDKQTGFQCAVKKVRLEVFRVEELVACAGLSSPRIVPLYGAVREGPWVNIFMELLEGGSLGQLIKQMGCLPEDRALYYLGQALEGLEYLHTRRILHGDVKADNVLLSSDGSRAALCDFGHALCLDYIPGTETHMAPEVVMGKPCDAKVDIWSSCCMMLHMLNGCHPWTQYFRGPLCLKIASEPPPIREIPPSCAPLTAQAIQEGLRKEPVHRASAMELRRKVGKALQEVGGLKSPWKGEYKEPRG | Fc1ccc(c(c1)Nc1scc(n1)c1ccncc1)O | 0.0037 | 8.431798 | Oc1ccc(F)cc1Nc1nc(-c2ccncc2)cs1 | 1.23456 |
RPTFYRQELNKTIWEVPERYQNLSPVGSGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | O=C(Nc1cccc(c1Cl)Cl)Nc1sc(cc1C(=O)N1CCC(=O)N(CC1)CC[NH+](C)C)C(C)(C)C | 0.022 | 7.657578 | C[NH+](C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O | 0.738223 |
MQKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEERVALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVHQALMAKLAV | Brc1cccc(c1)CNc1nn2c(n1)[nH]c(cc2=O)C | 5.6 | 5.251812 | Cc1cc(=O)n2nc(NCc3cccc(Br)c3)nc2[nH]1 | -0.804063 |
GMARCERLRGAALRDVLGQAQGVLFDCDGVLWNGERIVPGAPELLQRLARAGKNTLFVSNNSRRARPELALRFARLGFAGLRAEQLFSSALCAARLLRQRLPGPPDASGAVFVLGGEGLRAELRAAGLRLAGDPGEDPRVRAVLVGYDEQFSFSRLTEACAHLRDPDCLLVATDRDPWHPLSDGSRTPGTGSLAAAVETASGRQALVVGKPSPYMFQCITEDFSVDPARTLMVGDRLETDILFGHRCGMTTVLTLTGVSSLEEAQAYLTAGQRDLVPHYYVESIADLMEGL | OCc1c(cnc(c1O)C)CCP(=O)(O)O | 1,300 | 2.886057 | Cc1ncc(CCP(=O)(O)O)c(CO)c1O | -2.320698 |
SFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNFLSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLDKSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSQGGDGYYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEAKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPDLSSDIDTSNFDDLEEDKGEEETFPIPKAFVGNQLPFVGFTYYSNRRY | C[C@H]1C[NH2+]CCCN1S(=O)(=O)c1cccc2c1c(C)cnc2 | 0.006 | 8.221848 | Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]C[C@@H]3C)c12 | 1.099965 |
SPRVVRIVKSESGYGFNVRGQVSEGGQLRSINGELYAPLQHVSAVLPGGAADRAGVRKGDRILEVNGVNVEGATHKQVVDLIRAGEKELILTVLSV | CSCC[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CCC(=O)O)COP(=O)(O)O | 6.3 | 5.200659 | CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])CCC(=O)O)[C@@H](C)O)C(C)C)C(=O)O | -0.836855 |
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVNEGHH | O=C([C@H]1C=Nc2c1nc(cn2)c1ncn2c1CCCC2)NC(C)(C)C | 0.026 | 7.585027 | CC(C)(C)NC(=O)[C@H]1C=Nc2ncc(-c3ncn4c3CCCC4)nc21 | 0.691712 |
DQEIKKLVDQNFKPLLEKYDVPGMAVGVIQNNKKYEMYYGLQSVQDKKAVNSNTIFELGSVSKLFTATAGGYAKNKGKISFDDTPGKYWKELKNTPIDQVNLLQLATYTSGNLALQFPDEVQTDQQVLTFFKDWKPKNPIGEYRQYSNPSIGLFGKVVALSMNKPFDQVLEKTIFPALGLKHSYVNVPKTQMQNYAFGYNQENQPIRVNPGPLDAPAYGVKSTLPDMLSFIHANLNPQKYPTDIQRAINETHQGRYQVNTMYQALGWEEFSYPATLQTLLDSNSEQIVMKPNKVTAISKEPSVKMYHKTGSTSGFGTYVVFIPKENIGLVMLTNKRIPNEERIKAAYVVLNAIK | O=C(N[C@@H](c1cccc(c1)C(=O)O)B(O)O)Cc1cccs1 | 0.022 | 7.657578 | O=C(Cc1cccs1)N[C@H](B(O)O)c1cccc(C(=O)O)c1 | 0.738223 |
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLDEEDMDDVVDADEYLIP | COc1cc2ncnc(c2cc1OCCC[NH+]1CCOCC1)Nc1ccc(c(c1)Cl)F | 0.0535 | 7.271646 | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1 | 0.490811 |
HMEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMP | CCNC(=O)[C@@H]1C=c2c(=N1)c(=O)n(cc2c1cc(ccc1Oc1c(C)cc(cc1C)F)C(O)(C)C)C | 0.008 | 8.09691 | CCNC(=O)[C@@H]1C=c2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2=N1 | 1.01987 |
GTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYFS | [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)CC(=O)N)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CC(C)C | 0.035 | 7.455932 | CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C | 0.608952 |
STKKTQLQLEHLLLDLQMILNGINNYPKLTRMLTFKFYMPKKATELKHLQCLEEELKPLEEVLNLAFRPRDLISNINVIVLELKETTFMCEYADETATIVEFLNRWITFCQSIISTL | CC(C[C@H](C(=O)NCC(=O)N1CC[C@H](CC1)c1cc(nn1C)c1ccc(c(c1Cl)Cl)OCc1ccc(o1)C(=O)O)NC(=N)N)C | 0.06 | 7.221849 | CC(C)C[C@@H](NC(=N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4ccc(C(=O)O)o4)c(Cl)c3Cl)nn2C)CC1 | 0.458886 |
GTKSIALMGVLIAVVVVFSRFFAYETTFLKISFTFIPESLIGMIFGPFWAGIGTAVADVVGMLLFPKAGYFPGFTLNAFLAGAIYGYFYYKKEMTWQRVILATLLVTVLINIILTPLWLSLMYGVNLANFAWWVPRLIKTVIFFPIQVIATYYLGNKLFGKPL | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(=N)[nH]2 | 0.0298 | 7.525784 | N=c1[nH]c(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 | 0.653733 |
VLLLDVTPLSLGIETMGGVMTTLIAKNTTIPTKHSQVFSTAEDNQSAVTIHVLQGERKRAADNKSLGQFNLDGINPAPRGMPQIEVTFDIDADGILHVSAKDKNSGKEQKITIKASSGLNEDEIQKMVRDAEANAEADRKFEELVQTRNQGDHLLHSTRKQVEEAGDKLPADDKTAIESALTALETALKGEDKAAIEAKMQELAQVSQKLMEIAQ | CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C | 0.3 | 6.522879 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O | 0.010792 |
SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRARSVRAKLLSQGGRAATCGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHS | Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1C(=O)O)Oc1ccc(cc1)C(=O)O | 0.085 | 7.070581 | Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(C(=O)O)cc3)cc2C(=O)O)cc1 | 0.361912 |
STNLKDVLASLIPKEQARIKTFRQQHGNTAVGQITVDMSYGGMRGMKGLIYETSVLDPDEGIRFRGFSIPECQKLLPKAGGGEEPLPEGLFWLLVTGQIPTPEQVSWVSKEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAITALNSESNFARAYAEGINRTKYWEFVYEDAMDLIAKLPCVAAKIYRNLYRAGSSIGAIDSKLDWSHNFTNMLGYTDPQFTELMRLYLTIHSDHEGGNVSAHTSHLVGSALSDPYLSFAAAMNGLAGPLHGLANQEVLLWLSQLQKDLGADASDEKLRDYIWNTLNSGRVVPGYGHAVLRKTDPRYTCQREFALKHLPSDPMFKLVAQLYKIVPNVLLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSRALGFPLERPKSMSTAGLEKLSAGG | O=C(NCCCC(=O)N)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O | 0.028 | 7.552842 | CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCCC(N)=O | 0.671079 |
GRQKARGAATRARQKQRASLETMDKAVQRFRLQNPDLDSEALLTLPLLQLVQKLQSGELSPEAVFFTYLGKAWEVNKGTNCVTSYLTDCETQLSQAPRQGLLYGVPVSLKECFSYKGHDSTLGLSLNEGMPSESDCVVVQVLKLQGAVPFVHTNVPQSMFSYDCSNPLFGQTMNPWKSSKSPGGSSGGEGALIGSGGSPLGLGTDIGGSIRFPSAFCGICGLKPTGNRLSKSGLKGCVYGQTAVQLSLGPMARDVESLALCLKALLCEHLFTLDPTVPPLPFREEVYRSSRPLRVGYYETDNYTMPSPAMRRALIETKQRLEAAGHTLIPFLPNNIPYALEVLSTGGLFSDGGRSFLQNFKGDFVDPCLGDLILILRLPSWFKRLLSLLLKPLFPRLAAFLNNMRPRSAEKLWKLQHEIEMYRQSVIAQWKAMNLDVLLTPMLGPALDLNTPGRATGAVSYTMLYNCLDFPAGVVPVTTVTAEDDAQMELYKGYFGDIWDIILKKAMKNSVGLPVAVQCVALPWQEELCLRFMREVEQLMTPQKQP | O[C@H](c1ncc(o1)c1cccc(n1)C(=O)O)CCc1ccc(cc1)c1ccccc1 | 0.022 | 7.657578 | O=C(O)c1cccc(-c2cnc([C@@H](O)CCc3ccc(-c4ccccc4)cc3)o2)n1 | 0.738223 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFA | CC(=O)C[C@H]1ON=C(C1)c1ccc(c(c1)F)O | 1.5 | 5.823909 | CC(=O)C[C@@H]1CC(c2ccc(O)c(F)c2)=NO1 | -0.437303 |
TDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAVFLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKEAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAE | O=C(c1c(F)cccc1F)CC(=O)C(=O)O | 1.6 | 5.79588 | O=C(O)C(=O)CC(=O)c1c(F)cccc1F | -0.455272 |
RSVRHIAIPAHRGLITDRNGEPLAVSTPVTTLWANPKELMTAKERWPQLAAALGQDTKLFADRIEQNAEREFIYLVRGLTPEQGEGVIALKVPGVYSIEEFRRFYPAGEVVAHAVGFTDVDDRGREGIELAFDEWLAGVPGKRQVLKDRRGRVIKDVQVTKNAKPGKTLALSIDLRLQYLAHRELRNALLENGAKAGSLVIMDVKTGEILAMTNQPTYNPNNRRNLQPAAMRNRAMIDVFEPGSTVKPFSMSAALASGRWKPSDIVDVYPGTLQIGRYTIRDVSRNSRQLDLTGILIKSSNVGISKIAFDIGAESIYSVMQQVGLGQDTGLGFPGERVGNLPNHRKWPKAETATLAYGYGLSVTAIQLAHAYAALANDGKSVPLSMTRVDRVPDGVQVISPEVASTVQGMLQQVVEAQGGVFRAQVPGYHAAGKSGTARKVSVGTKGYRENAYRSLFAGFAPATDPRIAMVVVIDEPSKAGYFGGLVSAPVFSKVMAGALRLMNVPPDNLPTATEQQQVN | CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c1ccccc1)C(=O)N[C@@H]([C@H]1[NH2+][C@H](C(S1)(C)C)C(=O)O)C(=O)O | 126 | 3.899629 | CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@H]2[NH2+][C@@H](C(=O)O)C(C)(C)S2)c2ccccc2)C(=O)C1=O | -1.670918 |
GGAHKVRAGGPGLERAEAGVPAEFSIWTREAGAGGLAIAVEGPSKAEISFEDRKDGSCGVAYVVQEPGDYEVSVKFNEEHIPDSPFVVPVASP | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C)[C@H](O)C)CC1=CN=C2[C@@H]1C=CC=C2)CO)Cc1ccccc1)Cc1ccccc1)CC(C)C)CCCC[NH3+])NC(=O)[C@H](C(C)C)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)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)CC(C)C)CCC(=O)O)CCCC[NH3+])C)CO | 90 | 4.045757 | CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC[NH2+]1)C(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O | -1.577239 |
GSKDYDELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNTLGSDLPRIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLCGSLAYAAPELIQGKSYLGSEADVWSMGILLYVLMCGFLPFDDDNVMALYKKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLLAKKARGKPVRLR | C[NH+](C[C@@H]1CC[C@H](CC1)N1C(=O)NCc2c1c1cc(ccc1nc2)c1cc(Cl)c(c(c1)Cl)O)C | 0.0105 | 7.978811 | C[NH+](C)C[C@H]1CC[C@H](N2C(=O)NCc3cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc4c32)CC1 | 0.944159 |
RMVIVGKISFCPKDVLGHGAEGTIVYKGMFDNRDVAVKRILPECFSFADREVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAHLGLEPITLLHQTTSGLAHLHSLNIVHRDLKPHNILLSMPNAHGRIKAMISDFGLCKKLVPGTEGWIAPEMLSEPTYTVDIFSAGCVFYYVISEGYHPFGKSLQRQANILLGACNLDCFHSDKHEDVIARELIEKMIAMDPQQRPSAKHVLKHPFFWSLEKQLQFFQDVSDRIEKEALDGPIVRQLERGGRAVVKMDWRENITVPLQTDLRKFRTYKGGSVRDLLRAMRNKKHHYRELPVEVQETLGSIPDDFVRYFTSRFPHLLSHTYQAMELCRHERLFQTYYWHE | COc1cc(cc(c1O)C)c1ccc(cc1)N1CCOCC1 | 11 | 4.958607 | COc1cc(-c2ccc(N3CCOCC3)cc2)cc(C)c1O | -0.99203 |
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH | Nc1nnc(s1)c1ccc2=NCC(=c2c1)c1cccc(n1)NC1CCCC1 | 0.012 | 7.920819 | Nc1nnc(-c2ccc3c(c2)=C(c2cccc(NC4CCCC4)n2)CN=3)s1 | 0.906981 |
KVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKEYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKK | Ic1ccc2c(c1)c1N=C3[C@@H](c1c(n2)C(=O)O)C=CC=C3Cl | 0.18 | 6.744728 | O=C(O)c1nc2ccc(I)cc2c2c1[C@H]1C=CC=C(Cl)C1=N2 | 0.153014 |
KVQTDPPSVPICDLYPNGVFPKGQECEYPPTQDGRTAAWRTTSEEKKALDQASEEIWNDFREAAEAHRQVRKYVMSWIKPGMTMIEICEKLEDCSRKLIKENGLNAGLAFPTGCSLNNCAAHYTPNAGDTTVLQYDDICKIDFGTHISGRIIDCAFTVTFNPKYDTLLKAVKDATNTGIKCAGIDVRLCDVGEAIQEVMESYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIIKGGEATRMEEGEVYAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTLAFCRRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTILLRPTCKEVVSRGDDY | CCc1ccc(c(c1C)C(=O)O)NS(=O)(=O)c1ccc(cc1)F | 0.016 | 7.79588 | CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C | 0.826886 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGARHVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPL | CCOCn1oc(=O)c(c1c1ccnc(n1)Oc1ccccc1O)c1ccc(cc1)F | 0.141 | 6.850781 | CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2O)n1 | 0.221003 |
ELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMTRSYMSPERLVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGL | CCNC(=O)C#Cc1ccc2c(c1)NC(=O)[C@@H]2/C(=N/c1ccc(cc1)C[NH+](C)C)/c1ccccc1 | 0.025 | 7.60206 | CCNC(=O)C#Cc1ccc2c(c1)NC(=O)[C@@H]2/C(=N/c1ccc(C[NH+](C)C)cc1)c1ccccc1 | 0.702632 |
KVRWPDFNQEAYVGGTMVRSGQDPYARNKFNQVESDKLRMDRAIPDTRHDQCQRKQWRVDLPATSVVITFHNEARSALLRTVVSVLKKSPPHLIKEIILVDDYSNDPEDGALLGKIEKVRVLRNDRREGLMRSRVRGADAAQAKVLTFLDSHCECNEHWLEPLLERVAEDRTRVVSPIIDVINMDNFQYVGASADLKGGFDWNLVFKWDYMTPEQRRSRQGNPVAPIKTPMIAGGLFVMDKFYFEELGKYDMMMDVWGGENLEISFRVWQCGGSLEIIPCSRVGHVFRKQHPYTFPGGSGTVFARNTRRAAEVWMDEYKNFYYAAVPSARNVPYGNIQSRLELRKKLSCKPFKWYLENVYPELRVPDHQDIAFGALQQGTNCLDTLGHFADGVVGVYECHNAGGNQEWALTKEKSVKHMDLCLTVVDRAPGSLIKLQGCREDDSRQKWEQIEGNSKLRHVGSNLCLDSRTAKSGGLSVEVCGPALSQQWKFTLNL | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)C)CO)[C@H](O)C)[C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](O)C)[NH3+])CO | 5 | 5.30103 | CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O | -0.77251 |
KCMEALGMESGEIHSDQITASSQYSTNWSAERSRLNYPENGWTPGEDSYREWIQVDLGLLRFVTAVGTQGAISKETKKKYYVKTYKIDVSSNGEDWITIKEGNKPVLFQGNTNPTDVVVAVFPKPLITRFVRIKPATWETGISMRFEVYGCKIT | NC(=N)NCCC[C@@H](C(=O)O)NC(=O)c1sccc1NS(=O)(=O)c1cccc2c1nsn2 | 3 | 5.522879 | N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O | -0.630287 |
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICDIQEE | CC(C[C@@H](B(O)O)NC(=O)[C@@H](NC(=O)c1cnccn1)Cc1ccccc1)C | 0.446 | 6.350665 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | -0.099611 |
QETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV | CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@]1(C)CCCCC/C=C/CCCC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(=O)N)CC(C)C)CC1=CN=C2[C@H]1C=CC=C2)CCCNC(=N)N)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CCC(=O)N)Cc1ccccc1)[C@H](O)C)[NH3+] | 0.055 | 7.259637 | CC[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCC/C=C/CCCC[C@@](C)(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CN=C3C=CC=C[C@@H]23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O | 0.483112 |
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@H](CC)C)CC(=O)O)CC(=O)N)CCC(=O)O | 500 | 3.30103 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC1=O | -2.054668 |
QDLPGNDNSTATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGIDCTLIDALLGDPHCDVFQNETWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGRSNACKRGPGSGFFSRLNWLTKSGSTYPVLNVTMPNNDNFDKLYIWGIHHPSTNQEQTSLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRGLSSRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPEKQT | OC[C@H]([C@H]([C@@H]1O[C@](OC)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O | 5,400 | 2.267606 | CO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1 | -2.717174 |
GKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGADKSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLAGSENIGRSGAVDKRAREAGNINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNKPE | [NH3+]CCCN(C(=O)c1ccc(cc1)C)[C@@H](C1=C(Cc2ccccc2)[C@@H](c2c(O1)cc(Cl)cc2)O)C(C)C | 0.01 | 8 | Cc1ccc(C(=O)N(CCC[NH3+])[C@@H](C2=C(Cc3ccccc3)[C@H](O)c3ccc(Cl)cc3O2)C(C)C)cc1 | 0.957743 |
DSVECPFCDEVSKYEKLAKIGQGTFGEVFKARHRKTGQKVALKKVLMENEKEGFPITALREIKILQLLKHENVVNLIEICRTKASIYLVFDFCEHDLAGLLSNVLVKFTLSEIKRVMQMLLNGLYYIHRNKILHRDMKAANVLITRDGVLKLADFGLARAFSLPNRYTNRVVTLWYRPPELLLGERDYGPPIDLWGAGCIMAEMWTRSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNYELYEKLELVKGQKRKVKDRLKAYVRDPYALDLIDKLLVLDPAQRIDSDDALNHDFFWSDPMPSDLKG | CNc1sc(c(n1)C)c1nc(ncc1C#N)Nc1cccc(c1)N1CCCN(CC1)C(=O)C | 0.007 | 8.154902 | CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCN(C(C)=O)CC4)c3)ncc2C#N)s1 | 1.057047 |
KERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGLGGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQS | NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)[C@@H](NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@@H](NC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@H](O)C)CC(=O)N)Cc1ccc(cc1)O)Cc1ccc(cc1)O)C(=O)N)Cc1ccc(cc1)O)[C@H](O)C)C(C)C | 1 | 6 | CC(C)[C@@H]1NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC1=O | -0.324415 |
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR | CC(CC(NC(=O)[C@@H]1C[NH2+]C[C@@H](C1)[N@@H+]1CC(=O)N(CC1(C)C)c1ccccc1Cl)CC(C)C)C | 0.0016 | 8.79588 | CC(C)CC(CC(C)C)NC(=O)[C@@H]1C[NH2+]C[C@H]([N@@H+]2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1 | 1.467965 |
GAMNNTIINSLISIKRSNVFAVDSQIPTLYMPQYISLSGVMTNDNQAIASFEIRDQYITALNHLVLSLELPEVKGMGRFGYVPYVGYKCINHVSISSCNGVIWEIEGEELYNNCINNTIALKHSGYSSELNDISIGLTPNDTIKEPSTVYVYIKTPFDVEDTFSSLKLSDSKITVTVTFNPVSDIVIRDSSFDFETFNKEFVYVPELSFIGYMVKNVQIKPSFIEKPRRVIGQINQPTATVTEVHAATSLSVYTKPYYGNTDNKFISYPGYSQDEKDYIDAYVSRLLDDLVIVSDGPPTGYPESAEIVEVPEDGIVSIQDADVYVKIDNVPDNMSVYLHTNLLMFGTRKNSFIYNISKKFSAITGTYSDATKRTIFAHISHSINIIDTSIPVSLWTSQRNVYNGDNRSAESKAKDLFINDPFIKGIDFKNKTDIISRLEVRFGNDVLYSENGPISRIYNELLTKSNNGTRTLTFNFTPKIFFRPTTITANVSRGKDKLSVRVVYSTMDVNHPIYYVQKQLVVVCNDLYKVSYDQGVSITKIM | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2-c4nc5n(c4[C@@H](C(=O)c2c(c3C)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C)ccc(c5)C | 22 | 4.657578 | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)-c2nc3cc(C)ccn3c2[C@H](NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O | -1.185014 |
DNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIE | CCCCCC[N@@H+](C[C@H]([C@@H](NC(=O)[C@@H](n1cc(nc(c1=O)NCc1nonc1C)C(C)(C)C)CC)CC(=O)O)O)C | 0.00917 | 8.037631 | CCCCCC[N@H+](C)C[C@@H](O)[C@H](CC(=O)O)NC(=O)[C@H](CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O | 0.981867 |
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFK | Fc1cc2CN(C(=O)c2c(c1)C(=O)N)[C@@H]1CC[N@H+](CC1)C1CCC(CC1)(F)F | 0.03 | 7.522879 | NC(=O)c1cc(F)cc2c1C(=O)N(C1CC[NH+](C3CCC(F)(F)CC3)CC1)C2 | 0.65187 |
IDEIKSRGYLLVGLSADFPPFEFVDENGNIVGFDVDLAKEIARRLGVELKIVDMTFDGLIPSLLTKKIDVIISGMTITEERKKVVAFSDPYFDAGQVIVVRKDSDFRPKTYEDLVGKTVAVQIGTTGDIEVSKYDGIKVVRFDKFTDAFLELKRGRADAVVLDSATARAFVAKNPDLVISSGVLSSEQYGIAVRKEDTDLLEFINSVLRELKKSPYDVLIEKWFS | NC(=N)NCCC[C@@H](C(=O)O)[NH3+] | 0.0013 | 8.886057 | N=C(N)NCCC[C@H]([NH3+])C(=O)O | 1.525775 |
SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR | CO[C@H]1C[NH2+]C[C@H]([C@@H]1Nc1ncc(c2c1[nH]c(=O)c(c2)C)c1cncc(c1)C)OCC1CCC(CC1)(F)F | 0.01 | 8 | CO[C@H]1C[NH2+]C[C@@H](OCC2CCC(F)(F)CC2)[C@@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c12 | 0.957743 |
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT | COc1c(OC)cc2c(c1OC)C1=CCC(=O)C(=O)C=C1[C@H](CC2)NC(=O)C | 46 | 4.337242 | COc1cc2c(c(OC)c1OC)C1=CCC(=O)C(=O)C=C1[C@@H](NC(C)=O)CC2 | -1.390374 |
EETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGEKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQ | Fc1cccc2c1c(=O)c1c(o2)[C@H](N=C1c1nccs1)Cc1ccc2c(c1)OCO2 | 0.00141 | 8.85078 | O=c1c2c(oc3cccc(F)c13)[C@@H](Cc1ccc3c(c1)OCO3)N=C2c1nccs1 | 1.50316 |
KVQTDPPSVPICDLYPNGVFPKGQECEYPPTQDGRTAAWRTTSEEKKALDQASEEIWNDFREAAEAHRQVRKYVMSWIKPGMTMIEICEKLEDCSRKLIKENGLNAGLAFPTGCSLNNCAAHYTPNAGDTTVLQYDDICKIDFGTHISGRIIDCAFTVTFNPKYDTLLKAVKDATNTGIKCAGIDVRLCDVGEAIQEVMESYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIIKGGEATRMEEGEVYAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTLAFCRRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTILLRPTCKEVVSRGDDY | CC(SCC[C@H]([C@@H](C(=O)NNC(=O)c1cccc(c1)Cl)O)[NH3+])C | 0.11 | 6.958607 | CC(C)SCC[C@@H]([NH3+])[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1 | 0.290128 |
DTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLATTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA | OC[C@H]1C[C@H]([C@@H]([C@@H]1O)O)Nc1[nH]c(NC2CC2)nc(=O)c1c1nc2c(s1)cccc2 | 0.025 | 7.60206 | O=c1nc(NC2CC2)[nH]c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1 | 0.702632 |
VWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHQIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG | OC[C@H]1O[C@@H](n2nnc(c2)CN(S(=O)(=O)c2ccc(cc2)c2ccccc2)[C@@H](C(=O)O)C(C)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C | 0.053 | 7.275724 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(CN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)nn1 | 0.493425 |
PNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIEQADWPEIKSTLPFGKIPILEVDGLTLHQSLAIARYLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSCFPWAEKKQDVKEQMFNELLTYNAPHLMQDLDTYLGGREWLIGNSVTWADFYWEICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKL | c1ccc(cc1)c1noc(c1)C1=CCN=N1 | 0.92 | 6.036212 | C1=C(c2cc(-c3ccccc3)no2)N=NC1 | -0.3012 |
LELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKLAMENYVLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGNTRPSTGLLRHILQQVYNHSVTDPEPFSPEVYGETSFDLVAQMIDEIKMTDDDLFVDLGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKWYGKKHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFANMKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKSWTGKPVSYYLHTIDRTILENYFSSLKN | CNc1ccnc(n1)Nc1ccc2c(c1)n(c(c2)C)c1ccccc1Oc1ccccc1 | 0.15 | 6.823909 | CNc1ccnc(Nc2ccc3cc(C)n(-c4ccccc4Oc4ccccc4)c3c2)n1 | 0.203776 |
MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKA | CC(=O)c1ccc(cc1)N1C(=O)c2c(C1=O)c(C)ccc2 | 6 | 5.221849 | CC(=O)c1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1 | -0.823271 |
DKKQALLEAATQAIAQSGIAASTAVIARNAGVAEGTLFRYFATKDELINTLYLHLKQDLCQSMIMELDRSITDAKMMTRFIWNSYISWGLNHPARHRAIRQLAVSEKLTKETEQRADDMFPELRDLCHRSVLMVFMSDEYRAFGDGLFLALAETTMDFAARDPARAGEYIALGFEAMWRALTRE | [NH3+][C@@H]1C=C(C)N(c2c1cccc2)CCCCCCCCCCN1[C@@H](C)C=C(c2c1cccc2)N | 21.200001 | 4.673664 | CC1=C[C@@H]([NH3+])c2ccccc2N1CCCCCCCCCCN1c2ccccc2C(N)=C[C@@H]1C | -1.174701 |
DTWRYAFEEAMTDVQGVYAQKFKEEIEANSDHEIQLFPYGTLGESADIMEQTQDGILQFVDQSPGFTGSLIPEAQVFFVPYLLPTDQDHLARFFKESKAINDMFKPLYADQGLELLNMFPEGEVAMTTKTPVTTCSDLDEVKFRVMTNPLLVESYKAFGATPTPLPWGEVYGGLQTNVIQGQENPTFFLYSTKIYEVTDYITYAGHNNFTTAVMANKDFYDGLSAEDQQLVQNAALAAYDHTVVYQQQAADTELAKIMEAKPEMQVTVLTDEQRSCFKEAAAEVEAKFIEMTGDSGAAILKQMKADLAAT | OC(=O)[C@@H]1CCNC(=N1)C | 1.4 | 5.853872 | CC1=N[C@H](C(=O)O)CCN1 | -0.418095 |
EAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIYYFKIAVALAVAAIPEGLPAVITTCLALGTRRMAKKNAIVRSLPSVETLGCTSVICSDKTGTLTTNQMSVCKMFIIDKVDGDFCSLNEFSITGSTYAPEGEVLKNDKPIRSGQFDGLVELATICALCNDSSLDFNETKGVYEKVGEATETALTTLVEKMNVFNTEVRNLSKVERANACNSVIRQLMKKEFTLEFSRDRKSMSVYCSPAKSSRAAVGNKMFVKGAPEGVIDRCNYVRVGTTRVPMTGPVKEKILSVIKEWGTGRDTLRCLALATRDTPPKREEMVLDDSSRFMEYETDLTFVGVVGMLDPPRKEVMGSIQLCRDAGIRVIMITGDNKGTAIAICRRIGIFGENEEVADRAYTGREFDDLPLAEQREACRRACCFARVEPSHKSKIVEYLQSYDEITAMTGDGVNDAPALKKAEIGIAMGSGTAVAKTASEMVLADDNFSTIVAAVEEGRAIYNNMKQFIRYLISSNVGEVVCIFLTAALGLPEALIPVQLLWVNLVTDGLPATALGFNPPDLDIMDRPPRSPKEPLISGWLFFRYMAIGGYVGAATVGAAAWWFMYAEDGPGVTYHQLTHFMQCTEDHPHFEGLDCEIFEAPEPMTMALSVLVTIEMCNALNSLSENQSLMRMPPWVNIWLLGSICLSMSLHFLILYVDPLPMIFKLKALDLTQWLMVLKISLPVIGLDEILKFIARNYLEG | C/C=C/C/C(=C\[C@H]1C/C=C/C=C/C[C@H](C)/C=C(/[C@H](C/C=C/[C@H](CC(=O)O1)O)OC)\C)/C | 0.017 | 7.769551 | C/C=C/C/C(C)=C\[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\C)[C@@H](OC)C/C=C/[C@@H](O)CC(=O)O1 | 0.810007 |
MLTPGNPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTRISQGEADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDIDGIQAIYG | Oc1ccc(cc1O)NS(=O)(=O)c1ccc(cc1)c1ccccc1 | 3.1 | 5.508638 | O=S(=O)(Nc1ccc(O)c(O)c1)c1ccc(-c2ccccc2)cc1 | -0.639417 |
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDIQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ | O=C[C@H](CC1=NC=NC1)[NH2+]C[C@H]1C[C@@H]2CCCC[C@H]2CN1C(=O)c1ccc(cc1)c1ccccc1 | 240 | 3.619789 | O=C[C@H](CC1=NC=NC1)[NH2+]C[C@H]1C[C@@H]2CCCC[C@H]2CN1C(=O)c1ccc(-c2ccccc2)cc1 | -1.850318 |
NRPNRLIVDEAINEDNSVVSLSQPKMDELQLFRGDTVLLKGKKRREAVCIVLSDDTCSDEKIRMNRVVRNNLRVRLGDVISIQPCPDVKYGKRIHVLPIDDTVEGITGNLFEVYLKPYFLEAYRPIRKGDIFLVRGGMRAVEFKVVETDPSPYCIVAPDTVIHCEGEPIK | 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)N[C@H](C(=O)O)CO)CC(=O)O)Cc1ccccc1)CCCNC(=N)N)CC1=NC=NC1)CC(C)C)CCCNC(=N)N)CCC(=O)N)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)[NH3+])CCC(=O)O)CCC(=O)O | 68.900002 | 4.161781 | CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O | -1.502859 |
SICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE | c1ccc(cc1)C1=N[C@@H](N=C1)CCc1cnc2c(n1)cccc2 | 0.009 | 8.045757 | C1=N[C@@H](CCc2cnc3ccccc3n2)N=C1c1ccccc1 | 0.987077 |
KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHAR | O=C([C@@H]1C=C1)Nc1nccc(c1)C(=O)Nc1cnccc1c1ccccc1 | 0.0098 | 8.008774 | O=C(Nc1cnccc1-c1ccccc1)c1ccnc(NC(=O)C2C=C2)c1 | 0.963368 |
ATFISVQLKKTSEVDLAKPLVKFIQQTYPSGGEEQAQYCRAAEELSKLRRAAVGRPLDKHEGALETLLRYYDQICSIEPKFPFSENQICLTFTWKDAFDKGSLFGGSVKLALASLGYEKSCVLFNCAALASQIAAEQNLDNDEGLKIAAKHYQFASGAFLHIKETVLSALSREPTVDISPDTVGTLSLIMLAQAQEVFFLKATRDKMKDAIIAKLANQAADYFGDAFKQCQYKDTLPKEVFPVLAAKHCIMQANAEYHQSILAKQQKKFGEEIARLQHAAELIKTVASRYDEYVNVKDFSDKINRALAAAKKDNDFIYHDRVPDLKDLDPIGKATLVKSTPVNVPISQKFTDLFEKM | [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)C)CC1=CN=C2[C@@H]1C=CC=C2)C)C)CC(C)C)CCC(=O)N)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CC(=O)O)CC(=O)O)CC(=O)O | 5 | 5.30103 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O | -0.77251 |
RIAGFRFSLYPMTDDFISVIKSALAATDTSKVWTKTDHISTVLRGSIDHVFDAAKAIYLHAANSEQHIVMNGTFSIGCPGDTQGDTYLKRVNEDAVRGLKAEAPCQFALYPMNEPDYMGLIMEAVDIAKAQGTFVQGVHYASELDGDAHDVFSTLEAVFRMAEQQTNHITMTVNLSANSPSR | OCCC1=C(C)[NH+](CS1)Cc1cnc(nc1N)C | 10 | 5 | CC1=C(CCO)SC[NH+]1Cc1cnc(C)nc1N | -0.965494 |
ENLYFQGDLIVSMRILGKKRTKTWHKGTLIAIQTVGPGKKYKVKFDNKGKSLLSGNHIAYDYHPPADKLYVGSRVVAKYKGNQVWLYAGIVAETPNVKNKLRFLIFFDDGYASYVTQSELYPICRPLKKTWEDIEDISCRDFIEEYVTAYPNRPMVLLKSGQLIKTEWEGTWWKSRVEEVDGSLVRILFLDDKRCEWIYRGSTRLEPMFS | Cc1nnc2n1-c1ccccc1COC2 | 5,000 | 2.30103 | Cc1nnc2n1-c1ccccc1COC2 | -2.695747 |
GLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQ | Fc1cccc(c1NC(=S)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N)F | 0.014 | 7.853872 | Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F | 0.864063 |
MNIPRFGVKTDQEELLAQELENLNKWGLNIFCVSDYAGGRSLTCIMYMIFQERDLLKKFRIPVDTMVTYMLTLEDHYHADVAYHNSLHAADVLQSTHVLLATPALDAVFTDLEILAALFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEDNCDIFQNLSKRQRQSLRKMVIDMVLATDMSKHMTLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLRNMVHCADLSNPTKPLELYRQWTDRIMAEFFQQGDRERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVHPDAQEILDTLEDNRDWYYSAI | OC(=O)c1ccc(cc1)c1cc2cccnc2c(n1)c1cccc(c1)N(=O)=O | 3.3 | 5.481486 | O=C(O)c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1 | -0.656823 |
SLVMSSPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHGGPQYCRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFLVFLVGRVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHL | O=C(C1CCN(CC1)c1ccc2c(n1)c(C)ccc2)N[C@H]1CCC[C@H]1CCc1ccccc1C(=O)O | 0.001 | 9 | Cc1cccc2ccc(N3CCC(C(=O)N[C@H]4CCC[C@H]4CCc4ccccc4C(=O)O)CC3)nc12 | 1.598822 |
Subsets and Splits
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Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.