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
|
|---|---|---|---|---|---|
LPPGWEKAMSRSSGRVYYFNHITNASQWERPSGEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE | NC(=O)CN(C(=O)c1nc([nH]c1C(=O)O)c1ccccc1)C | 4.1 | 5.387216 | CN(CC(N)=O)C(=O)c1nc(-c2ccccc2)[nH]c1C(=O)O | -0.717258 |
GSVREEIESLVQDSLMEMVKGVKNTIESDLASKKGLAQSTTEILQLDPTNKAFAKSVLESPNLKGSFLAIGLGYESDATVVENDDGWEPNADYDPRKRPWYVDAKRERKLVVTEPYVDISTKKIIISIGTPVYQQSNFVGAMFYDVELTQLAQLVNSVNLFDAGYLFITTKDGVTIAHPNAENNGEKFSQFLPNVDLKEGTQRIELDGKYYLVKFAQVPSESWYIGAVVDESIAFAMV | NC(=N)NCCC[C@@H](C(=O)O)[NH3+] | 5.7 | 5.244125 | N=C(N)NCCC[C@H]([NH3+])C(=O)O | -0.80899 |
KTYTLTDYLKNTYRLKLYSLRWISDHEYLYKNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP | Clc1ccccc1Cn1c(nc2c1c(=O)n(C)c(=O)n2C)N1CC[NH2+]CC1 | 2 | 5.69897 | Cn1c(=O)c2c(nc(N3CC[NH2+]CC3)n2Cc2ccccc2Cl)n(C)c1=O | -0.517399 |
VKLLLLGAGESGKSTIVKQMKIIHEAGYSEEECKQYKAVVYSNTIQSIIAIIRAMGRLKIDFGDSARADDARQLFVLAMTAELAGVIKRLWKDSGVQACFNRSREYQLNDSAAYYLNDLDRIAQPNYIPTQQDVLRTRVKTTGIVETHFTFKDLHFKMFDVGGQRSERKKWIHCFEGVTAIIFCVALSDYDLVMNRMHESMKLFDSICNNKWFTDTSIILFLNKKDLFEEKIKKSPLTICYPEYAGSNTYEEAAAYIQCQFEDLNKRKDTKEIYTHFTCATDTKNVQFVFDAVTDVIIK | CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CCCNC(=N)N)Cc1ccc(cc1)O)CC(=O)O)Cc1ccccc1)CC(C)C | 3.9 | 5.408936 | CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O | -0.703334 |
VEVLEVKTGVDSITEVECFLTPEMGDPDEHLRGFSKSISISDTFESDSPNRDMLPCYSVARIPLPNLILMWEAVTLKTEVIGVTSLMNVHSNGQATHDNGAGKPVQGTSFHFFSVGGEALELQGVLFNYRTKYPDGTIFPKNATVQSQVMNTEHKAYLDKNKAYPVECWVPDPTRNENTRYFGTLTGGENVPPVLHITNTATTVLLDEFGVGPLCKGDNLYLSAVDVCGMFTNRSGSQQWRGLSRYFKVQLRKRRVK | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O | 1,200 | 2.920819 | CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -2.298413 |
KIPRGNGPYSVGCTDLMFDHTNKGTFLRLYYPSQDNDRLDTLWIPNKEYFWGLSKFLGTHWLMGNILRLLFGSMTTPANWNSPLRPGEKYPLVVFSHGLGAFRTLYSAIGIDLASHGFIVAAVEHRDRSASATYYFKDQSAAEIGDKSWLYLRTLKQEEETHIRNEQVRQRAKECSQALSLILDIDHGKPVKNALDLKFDMEQLKDSIDREKIAVIGHSFGGATVIQTLSEDQRFRCGIALDAWMFPLGDEVYSRIPQPLFFINSEYFQYPANIIKMKKCYSPDKERKMITIRGSVHQNFADFTFATGKIIGHMLKLKGDIDSNVAIDLSNKASLAFLQKHLGLHKDFDQWDCLIEGDDENLIPGTNINTT | N#Cc1cc(OCCN2C[C@@H](CC2=O)C(C)(C)C)ccc1F | 0.98 | 6.008774 | CC(C)(C)[C@@H]1CC(=O)N(CCOc2ccc(F)c(C#N)c2)C1 | -0.31879 |
SIVQQLHRNSIQFTDGYEVKEDISVCKRCIHKATNMEFAVKIIDKSKRDPTEEIEILLRYGQHPNIITLKDVYDDGKYVYVVTELMKGGELLDKILRQKFFSEREASAVLFTITKTVEYLHAQGVVHRDLKPSNILYVDESGNPESIRICDFGFAKQLRAENGLLMTPCYTANFVAPEVLERQGYDAACDIWSLGVLLYTMLTGYTPFANGPDDTPEEILARIGSGKFSLSGGYWNSVSDTAKDLVSKMLHVDPHQRLTAALVLRHPWIVHWDQLPQYQLNRQDAPHLVKGAMAATYSALNR | N#C[C@@H](C(=O)N)CC1=CC=C2C(=CN=N2)C1 | 0.36 | 6.443697 | N#C[C@H](CC1=CC=C2N=NC=C2C1)C(N)=O | -0.03997 |
MGSSHHHHHHSSGLVPRGSHMSISRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQSMIPQSPSPPLDEQNRDCQGLMEKFQFELTLDEEDSEGPEKEGEGHS | CCCC1=NC(=C2[NH+]1N=C(NC2=O)c1cc(ccc1OCC)S(=O)(=O)N1CC[N@H+](CC1)CC)C | 3.8 | 5.420217 | CCCC1=NC(C)=C2C(=O)NC(c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)=N[NH+]12 | -0.696102 |
SLLNPSNAPTRYAERSVGPFSLAAIWFAMAIQVAIFIAAGQMTSSFQVWQVIVAIAAGCTIAVILLFFTQSAAIRWGINFTVAARMPFGIRGSLIPITLKALLSLFWFGFQTWLGALALDEITRLLTGFTNLPLWIVIFGAIQVVTTFYGITFIRWMNVFASPVLLAMGVYMVYLMLDGADVSLGEVMSMGGENPGMPFSTAIMIFVGGWIAVVVSIHDIVKECKVDPNASREGQTKADARYATAQWLGMVPASIIFGFIGAASMVLVGEWNPVIAITEVVGGVSIPMAILFQVFVLLATWSTNPAANLLSPAYTLCSTFPRVFTFKTGVIVSAVVGLLMMPWQFAGVLNTFLNLLASALGPLAGIMISDYFLVRRRRISLHDLYRTKGIYTYWRGVNWVALAVYAVALAVSFLTPDLMFVTGLIAALLLHIPAMRWVAKTFPLFSEAESRNEDYL | Brc1cccc(c1)CC1=NC(=O)NC1=O | 2 | 5.69897 | O=C1N=C(Cc2cccc(Br)c2)C(=O)N1 | -0.517399 |
GSTTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLSTGQTGYIPSNYVAPSD | NC(=N)NCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)O)[C@H](O)C)[NH3+] | 74.300003 | 4.129011 | C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)O | -1.523866 |
SHSLKYFHTSVSRPGRGEPRFISVGYVDDTQFVRFDNDAASPRMVPRAPWMEQEGSEYWDRETRSARDTAQIFRVNLRTLRGYYNQSEAGSHTLQWMHGCELGPDRRFLRGYEQFAYDGKDYLTLNEDLRSWTAVDTAAQISEQKSNDASEAEHQRAYLEDTCVEWLHKYLEKGKETLLHLEPPKTHVTHHPISDHEATLRCWALGFYPAEITLTWQQGHTQDTELVETRPAGDGTFQKWAAVVVPSGEEQRYTCHVQHEGLPEPVTLRWKP | CSCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)C(C)C)CC(C)C)[C@H](O)C)CCCNC(=N)N)C)NC(=O)[C@H](C(C)C)[NH3+] | 3 | 5.522879 | CSCC[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)[C@@H](C)O | -0.630287 |
ERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASR | Oc1ccccc1SCC/C=C/P(=O)(O)O | 0.472 | 6.326058 | O=P(O)(O)/C=C/CCSc1ccccc1O | -0.115386 |
GSHMRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG | Cc1cc(C)c(cc1/N=N/c1cc(C)c(cc1N)O)S(=O)(=O)O | 0.019 | 7.721246 | Cc1cc(/N=N/c2cc(S(=O)(=O)O)c(C)cc2C)c(N)cc1O | 0.77904 |
GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKPGPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDFYVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTGASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILYPYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGSDDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYVLGHL | NC(=N)Nc1cccc(c1)[C@@H](C(=O)O)O[P@](=O)([C@H](C(C)C)NC(=O)CCc1ccccc1)O | 0.0066 | 8.180456 | CC(C)[C@H](NC(=O)CCc1ccccc1)[P@](=O)(O)O[C@H](C(=O)O)c1cccc(NC(=N)N)c1 | 1.073429 |
AAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYKYDFERGRRGSKKGSIDVEKITCVETVVPEKNPPPERQIPRRGSEMEQISIIERFPYPFQVVYDEGPLYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPCFWIDGQYLCCSQTAKNAMGCQILEN | O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O | 0.087 | 7.060481 | O=P(O)(O)O[C@H]1[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O | 0.355437 |
GQINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVT | ClC1=CC2=NC(=C([C@H]2C=C1)c1c(ncn1[C@H](c1ccc(cc1Cl)Cl)C)c1ccccc1)C(=O)Nc1cc(ccc1N1CC[C@H](CC1)N1CCCOC1=O)C(=O)O | 0.017 | 7.769551 | C[C@@H](c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1C1=C(C(=O)Nc2cc(C(=O)O)ccc2N2CCC(N3CCCOC3=O)CC2)N=C2C=C(Cl)C=C[C@@H]21 | 0.810007 |
AAIDKLVKASHLIDMNDIIREGNPTLRKVAEEVTFPLSEKEEILGEKMMQFLKHSQDPIMAEKLGLRGGVGLAAPQLDISKRIIAVLVPNVEDAQGNPPKEAYSLQEVMYNPKVVSHSVQDAALSDGEGLSVDREVPGYVVRHARVTIEYFDKTGEKHRLKLKGYNSIVVQHEIDHIDGIMFYDRINEKNPFAVKEGLLILE | ONC(=O)C[C@H](c1ncno1)/C=C/1\C=CC=C1 | 0.065 | 7.187087 | O=C(C[C@@H](C=C1C=CC=C1)c1ncno1)NO | 0.436601 |
DRGVSTFSPEGRLFQVEYSLEAIKLGSTAIGIATKEGVVLGVEKRATSPLLESDSIEKIVEIDRHIGCAMSGLTADARSMIEHARTAAVTHNLYYDEDINVESLTQSVCDLALRRLMSRPFGVALLIAGHDADDGYQLFHAEPSGTFYRYNAKAIGSGSEGAQAELLNEWHSSLTLKEAELLVLKILKQVMEEKLDENNAQLSCITKQDGFKIYDNEKTAELIKELKEKEAAE | Cc1ccc(cc1)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1noc(c1)C)Cc1onc(n1)C(C)(C)C)CCc1ccccc1 | 0.16 | 6.79588 | Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2nc(C(C)(C)C)no2)NC(=O)c2cc(C)on2)cc1 | 0.185807 |
MALGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDEMANEGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPRPPMAIFELLDYIVNEPPPKLPSAVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGL | OC[C@@H](CONC(=O)c1ccc(c(c1Nc1ccc(cc1F)I)F)F)O | 0.0006 | 9.221848 | O=C(NOC[C@@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F | 1.741044 |
QGTLIRVTPEQPTHAVCVLGTLTQLDICSSAPEDCTSFSINASPGVVVDIASTWPLDPGVEVTLTMKVASGSTGDQKVQISYYPVKALLYLTGVEISLCADITRTGKVKPTAVKDQRTWTWGPCGQGAILLVNCDRDNLESSAMDCEDDEVLDSEDLQDMSLMTLSTKTPKDFFTNHTLVLHVARSEMDKVRVFQATKCSVVLGPKWPSHYLMVPGGKHNMDFYVEALAFPDTDFPGLITLTISLLDTSNLELPEAVVFQDSVVFRVAPWIMTPNTQPPQEVYACFENEDFLKSVTTLAMKAKCKLTIQDEMEIGYIQAPHKTLPVVFDSPRKRVMGPDFGYVTRISGLDSFGNLEVSPPVTVRGKEYPLGRILFGDSCYPSNDSRQMHQALQDFLSAQQVQAPVKLYSDWLSVGHVDEFLSFVPAPDRKGFRLLLASPRSCYKLFQEQQNEGHGEALLFEGIKKKKQQKIKNILSNKTLREHNSFVERCIDWNRELLKRELGLAESDIIDIPQLFKLKEFSKAEAFFPNMVNMLVLGKHLGIPKPFGPVINGRCCLEEKVCSLLEPLGLQCTFINDFFTYHIGEVHAGTNVRRKPFSFKWWNMVP | COc1cc(cc2c1n(C)c(n2)c1cc2c(n1CC)nccc2)C(=O)N1CCC[C@H](C1)[NH3+] | 1 | 6 | CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H]([NH3+])C4)cc(OC)c3n2C)cc2cccnc21 | -0.324415 |
SKTVHYLKDYQTPAYHILKTDLHFDINEPQTVVKSRLTVEPQRVGEPLVLDGSAKLLSVKINGAAADYVLEGETLTIAGVPSERFTVEVETEILPAENKSLMGLYASGGNLFTQCEPEGFRKITFYIDRPDVMSKFTTTIVADKKRYPVLLSNGNKIDGGEFSDGRHWVKWEDPFSKPSYLFALVAGDLAVTEDYFTTMSGRNVKIEFYTTEADKPKVGFAVESLKNAMKWDETRFGLEYDLDIFMVVAVGDFNMGAMENKGLNIFNTKFVLADSRTATDTDFEGIESVVGHEYFHNWTGNRVTCRDWFQLSLKEGLTVFRDQEFSGDRASRAVRRIENIRLLRQHQFPEDAGPTAHPVRPASYEEMNNFYTMTVYEKGAEVVRMYHTLLGEEGFQKGMKLYFQRHDGQAVTCDDFRAAMADANGINLDQFALWYSQAGTPVLEAEGRLKNNIFELTVKQTVPPTPDMTDKQPMMIPVKVGLLNRNGEAVAFDYQGKRATEAVLLLTEAEQTFLLEGVTEAVVPSLLRGFSAPVHLNYPYSDDDLLLLLAHDSDAFTRWEAAQTLYRRAVAANLATLSDGVELPKHEKLLAAVEKVISDDLLDNAFKALLLGVPSEAELWDGAENIDPLRYHQAREALLDTLAVHFLPKWHELNRQAAKQENQSYEYSPEAAGWRTLRNVCRAFVLRADPAHIETVAEKYGEMAQNMTHEWGILSAVNGNESDTRNRLLAQFADKFSDDALVMDKYFALVGSSRRSDTLQQVRTALQHPKFSLENPNKARSLIGSFSRNVPHFHAEDGSGYRFIADKVIEIDRFNPQVAARLVQAFNLCNKLEPHRKNLVKQALQRIRAQEGLSKDVGEIVGKILD | [NH3+]Cc1ccc(cc1)C[C@@H](C(=O)O)C[P@@](=O)([C@H](CCc1ccccc1)[NH3+])O | 0.009 | 8.045757 | [NH3+]Cc1ccc(C[C@H](C[P@](=O)(O)[C@@H]([NH3+])CCc2ccccc2)C(=O)O)cc1 | 0.987077 |
AKEIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKVLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAP | CC[C@H]1N(C(C)C)c2nc(ncc2N(C1=O)C)Nc1ccc(cc1OC)C(=O)N[C@@H]1CC[C@H](CC1)[N@@H+]1CC[N@H+](CC1)CC1CC1 | 0.00087 | 9.060481 | CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H]([NH+]5CC[NH+](CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C | 1.637595 |
LIVNVINGPNLGRLGRGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH | O[C@@H]1C[C@](O)(C(=O)O)C(=C([C@H]1O)OCc1cc2c(s1)cccc2)Cc1cccs1 | 0.25 | 6.60206 | O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cc3ccccc3s2)=C1Cc1cccs1 | 0.061553 |
KLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMPLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMSWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFG | CCCC[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC[C@@H]2C/C=C/1\C[C@@H](O)C(=C)[C@@H](C1)O)C)CC(CC)(CC)O | 0.00041 | 9.387217 | C=C1[C@H](O)CC(=CC[C@H]2CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@@H](CCCC)CC(O)(CC)CC)C[C@H]1O | 1.847058 |
PTLSPEQQEMLQAFSTQSGMNLEWSQKCLQDNNWDYTRSAQAFTHLKAKGEIPEVAFMK | [NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CO)CO)Cc1ccccc1)CO | 10 | 5 | [NH3+]CCCC[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)O | -0.965494 |
NGFSATRSTVIQLLNNISTKREVEQYLKYFTSVSQQQFAVIKVGGAIISDNLHELASCLAFLYHVGLYPIVLHGTGPQVNGRLEAQGIEPDYIDGIRITDEHTMAVVRKCFLEQNLKLVTALEQLGVRARPITSGVFTADYLDKDKYKLVGNIKSVTKEPIEASIKAGALPILTSLAETASGQMLNVNADVAAGELARVFEPLKIVYLNEKGGIINGSTGEKISMINLDEEYDDLMKQSWVKYGTKLKIREIKELLDYLPRSSSVAIINVQDLQKELFTDSGAGTMIRRGY | OC(=O)CC[C@@H](C(=O)O)NC(=O)C | 400,000 | 0.39794 | CC(=O)N[C@@H](CCC(=O)O)C(=O)O | -3.915777 |
EKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAEVAIKQELIINEILVMRENKNPNIVNYLDSYWVVMEYLAGGSLTDVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRNIKSDNILLGMDGSVKLTDFGFCAKRSEMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLDMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEATK | Clc1ccc(cc1)C(=O)C1=CN=C2[C@H]1C=C(C=N2)c1cnn(c1)C1CC[NH2+]CC1 | 0.26 | 6.585027 | O=C(C1=CN=C2N=CC(c3cnn(C4CC[NH2+]CC4)c3)=C[C@@H]12)c1ccc(Cl)cc1 | 0.050633 |
MGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD | CC(=O)N1[C@H](CN(c2c1cccc2)Cc1ccccc1C(=O)O)[C@@H]1C=C1 | 0.79 | 6.102373 | CC(=O)N1c2ccccc2N(Cc2ccccc2C(=O)O)C[C@@H]1C1C=C1 | -0.258786 |
AGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVK | [NH3+]CCCC[C@H](C(=O)O)NC(=O)[C@@H](CC1=CN=C2C1=CC=CC2)NC(=O)[C@@H]([C@@H](O)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](CC(C)C)[NH3+])CC1=CN=C2C1=CC=CC2)CCC(=O)N)CC1=NC=NC1)CCC(=O)O)C | 1.84 | 5.735182 | CC(C)C[C@@H]([NH3+])C(=O)N[C@H](CC1=CN=C2CC=CC=C12)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC1=NC=NC1)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](CC1=CN=C2CC=CC=C12)C(=O)N[C@H](CCCC[NH3+])C(=O)O)[C@H](C)O | -0.494184 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS(=O)(=O)C(C)(C)C)Cc1cccc2c1cccc2)O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS(=O)(=O)C(C)(C)C)Cc1cccc2c1cccc2 | 0.0003 | 9.522879 | CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C | 1.934028 |
EVQLVESGGGLVKAGGSLILSCGVSNFRISAHTMNWVRRVPGGGLEWVASISTSSTYRDYADAVKGRFTVSRDDLEDFVYLQMHKMRVEDTAIYYCARKGSDRLSDNDPFDAWGPGTVVTVSPASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK | OC[C@H]1O[C@H](O[C@@H]2[C@H](O)CO[C@@H]([C@H]2O)CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)O)O)[C@H]([C@@H]([C@@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O | 1.3 | 5.886056 | OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O | -0.397462 |
ESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSYGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVLEYLPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | Nc1nonc1c1nc2c(n1CC1CC1)cccc2 | 0.0198 | 7.703335 | Nc1nonc1-c1nc2ccccc2n1CC1CC1 | 0.767557 |
KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARI | CC[C@@]1(c2ccccc2)[C@H]2[C@H](NC3=C1CN=N3)CC(CC2=O)(C)C | 0.515 | 6.288193 | CC[C@]1(c2ccccc2)C2=C(N=NC2)N[C@@H]2CC(C)(C)CC(=O)[C@H]21 | -0.139661 |
SVHVPGPHAMTIQELVDYVNARQKQGIYEEYEDIRRENPVGTFHCSMSPGNLEKNRYGDVPCLDQTRVKLTKRSGHTQTDYINASFMDGYKQKNAYIGTQGPLENTYRDFWLMVWEQKVLVIVMTTRFEEGGRRKCGQYWPLEKDSRIRFGFLTVTNLGVENMNHYKKTTLEIHNTEERQKRQVTHFQFLSWPDYGVPSSAASLIDFLRVVRNQQSLAVSNMEPPIVVHCSAGIGRTGTFCSLDICLAQLEELGTLNVFQTVSRMRTQRAFSIQTPEQYYFCYKAILEFAEKEGMVSA | NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(c(c1)C)Br)Cc1ccc(cc1)C(P(=O)(O)O)(F)F)CCCNC(=O)c1cccc(c1)I | 0.27 | 6.568636 | Cc1cc(C(=O)N[C@@H](Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)N[C@@H](CCCNC(=O)c2cccc(I)c2)C(N)=O)ccc1Br | 0.040126 |
LDPGLQPGQFSADEAGAQLFAQSYQSSAEQVLFQSVAASWAHDTNITAENARRQEEAALLSQEFAEAWGQKAKELYEPIWQQFTDPQLRRIIGAVRTLGSANLPLAKRQQYNALLSQMSRIYSTAKVCLTATCWSLDPDLTNILASSRSYAMLLFAWEGWHNAAGIPLKPLYEDFTALSNEAYKQDGFTDTGAYWRSWYNSPTFEDDLEHLYQQLEPLYLNLHAFVRRALHRRYGDRYINLRGPIPAHLLGDMWAQSWENIYDMVVPFPDKPNLDVTSTMLQQGWQATHMFRVAEEFFTSLELSPMPPEFWEGSMLEKPADGREVVCHASAWDFYNRKDFRIKQCTRVTMDQLSTVHHEMGHIQYYLQYKDLPVSLRRGANPGFHEAIGDVLALSVSTPEHLHKIGLLDRVTNDTESDINYLLKMALEKIAFLPFGYLVDQWRWGVFSGRTPPSRYNFDWWYLRTKYQGICPPVTRNETHFDAGAKFHVPNVTPYIRYFVSFVLQFQFHEALCKEAGYEGPLHQCDIYRSTKAGAKLRKVLRAGSSRPWQEVLKDMVGLDALDAQPLLKYFQLVTQWLQEQNQQNGEVLGWPEYQWHPPLPDNYPEG | O=C([C@@H](C[P@@](=O)([C@H](Cc1ccccc1)NC(=O)[C@@H](C[C@@H]1N=NN=N1)[NH3+])O)C)N[C@H](C(=O)N)C | 0.01121 | 7.950394 | C[C@H](C[P@](=O)(O)[C@H](Cc1ccccc1)NC(=O)[C@H]([NH3+])CC1N=NN=N1)C(=O)N[C@@H](C)C(N)=O | 0.925942 |
DLTAFREHFAKAKHIAIITGAGVSAESGVPTFRGPGGFWRKWQAQDLATPEAFSRDPSLVWEFYHYRREVMRSKMPNPAHLAIAECEARLGQQGRSVVIITQNIDELHHRAGSKHVYEIHGSLFKTRCMSCGEVKANHKSPICPALDGKGAPDPNTKEARIPVELLPRCERKSCNGLLRPHVVWFGETLDSDILTAVERELEKCDLCLVVGTSSIVYPAAMFAPQVASRGVPVAEFNMECTPATQKYHFEGPCGSTLPPALE | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)Cc1ccc(cc1)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)c1ccccc1)CC(C)C | 0.83 | 6.080922 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C | -0.272538 |
FLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSKHSR | O=C(NC[C@@H](/C=C/C[C@@H](/C=C/O[P@@](=O)(OP(=O)(O)O)O)C)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2 | 0.032 | 7.49485 | C[C@H](/C=C/O[P@](=O)(O)OP(=O)(O)O)C/C=C/[C@@H](C)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 | 0.633902 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR | O=C(N1CC[C@]2(CC1)CC(=O)c1c(O2)cccc1)N[C@H]1C[C@@H]1c1ccccc1 | 0.003 | 8.522879 | O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2ccccc21 | 1.292949 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVD | Cc1nc2ccccc2c(c1)C(=C)c1ccc2c(c1)c1ccccc1n2C | 2 | 5.69897 | C=C(c1ccc2c(c1)c1ccccc1n2C)c1cc(C)nc2ccccc12 | -0.517399 |
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVNEGHH | COc1cc(Nc2ncc(c(n2)Nc2ccc3c(n2)NC(=O)C(O3)(C)C)F)cc(c1OC)OC | 0.041 | 7.387216 | COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC | 0.5649 |
VPSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAPTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGGDGVNTVNLSTMAAIVVAAAGVPVVKHGNRALSGGADTLEALGVRIDLGPDLVARSLAEVGIGFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGLSSRAEWLPAWEEGLRRASAAIDTGAAEQLLARWVRFGRQI | Fc1ccc(c(c1)C(=O)O)N | 60 | 4.221849 | Nc1ccc(F)cc1C(=O)O | -1.46435 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | CCNC(=O)c1sc2c(c1)c(nc(n2)N)c1cc(OCC[NH+]2CCCC2)c(cc1Cl)Cl | 0.058 | 7.236572 | CCNC(=O)c1cc2c(-c3cc(OCC[NH+]4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1 | 0.468325 |
TPAFDKPKVELHVHLDGAIKPETILYYGKRRGIALPADTPEELQNIIGMDKPLTLPDFLAKFDYYMPAIAGCRDAIKRIAYEFVEMKAKDGVVYVEVRYSPHLLANSKVEPIPWNQAEGDLTPDEVVSLVNQGLQEGERDFGVKVRSILCCMRHQPSWSSEVVELCKKYREQTVVAIDLAGDETIEGSSLFPGHVQAYAEAVKSGVHRTVHAGEVGSANVVKEAVDTLKTERLGHGYHTLEDTTLYNRLRQENMHFEICPWSSYLTGAWKPDTEHAVIRFKNDQVNYSLNTDDPLIFKSTLDTDYQMTKKDMGFTEEEFKRLNINAAKSSFLPEDEKKELLDLLYKAYR | C[C@@H]([C@@H](n1cnc(c1)C(=O)N)CCc1cccc2c1oc(n2)c1ccc(cc1)Cl)O | 0.0086 | 8.065501 | C[C@H](O)[C@H](CCc1cccc2nc(-c3ccc(Cl)cc3)oc12)n1cnc(C(N)=O)c1 | 0.999734 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP | COc1cc(ccc1OC)c1ccc2n(n1)c(C)nn2 | 24 | 4.619789 | COc1ccc(-c2ccc3nnc(C)n3n2)cc1OC | -1.209239 |
DDKKKGKFIVFEGLDRSGKSTQSKLLVEYLKNNNVEVKHLYFPNRETGIGQIISKYLKMENSMSNETIHLLFSANRWEHMNEIKSLLLKGIWVVCDRYAYSGVAYSSGALNLNKTWCMNPDQGLIKPDVVFYLNVPPNYEEIYEKVETQKKIYETYKHFAHEDYWINIDATRKIEDIHNDIVKEVTKIKVEPEEFNFLWS | S=C(Nc1ccc(c(c1)C(F)(F)F)Cl)NC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O | 25 | 4.60206 | Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O | -1.220605 |
CFEPPPATTTQTGFRGLSMGEVLHPATVKAKKERDAQYPPALAAVKAEGPPVSQVYKNVKVLGNLTEAEFLRTMTAITEWVSPQEGCTYCHDENNLASEAKYPYVVARRMLEMTRAINTNWTQHVAQTGVTCYTCHRGTPLPPYVRYLEPTLPLNNRETPTHVERVETRSGYVVRLAKYTAYSALNYDPFTMFLANDKRQVRVVPQTALPLVGVSRGKERRPLSDAYATFALMMSISDSLGTNCTFCHNAQTFESWGKKSTPQRAIAWWGIRMVRDLNMNYLAPLNASLPASRLGRQGEAPQADCRTCHQGVTKPLFGASRLKDYPELGPIK | CCNc1nc(NC(C)C)nc(n1)Cl | 13 | 4.886056 | CCNc1nc(Cl)nc(NC(C)C)n1 | -1.038541 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | CCCCn1c(Cc2ccc(cc2)OC)nc2c1ncnc2N | 200 | 3.69897 | CCCCn1c(Cc2ccc(OC)cc2)nc2c(N)ncnc21 | -1.799557 |
EVQLVESGGGLVKAGGSLILSCGVSNFRISAHTMNWVRRVPGGGLEWVASISTSSTYRDYADAVKGRFTVSRDDLEDFVYLQMHKMRVEDTAIYYCARKGSDRLSDNDPFDAWGPGTVVTVSPASTKGPSVFPLAPSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEP | OC[C@@]1(O)OC[C@H]([C@H]([C@@H]1O)O)O | 20,000 | 1.69897 | OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O | -3.081714 |
HMTLPAFKAYDIRGRVPDELNEDLARRIGVALAAQLDQGPVVLGHDVRLASPALQEALSAGLRASGRDVIDIGLCGTEEVYFQTDYLKAAGGVMVTASHNPMDYNGMKLVREQARPISSDTGLFAIRDTVAADTAAPGEPTASEQSRTDKTAYLEHLLSYVDRSTLKPLKLVVNAGNGGAGLIVDLLAPHLPFEFVRVFHEPDGNFPNGIPNPLLPENRDATAKAVKDNGADFGIAWDGDFDRCFFFDHTGRFIEGYYLVGLLAQAILAKQPGGKVVHDPRLTWNTVEQVEEAGGIPVLCKSGHAFIKEKMRSENAVYGGEMSAHHYFREFAYADSGMIPWLLIAELVSQSGRSLADLVEARMQKFPCSGEINFKVADAKASVARVMEHYASLSPELDYTDGISADFGQWRFNLRSSNTEPLLRLNVETRGDAALLETRTQEISNLLRG | OC[C@H]1O[C@H](CP(=O)(O)O)[C@H]([C@H]([C@@H]1O)O)F | 184 | 3.735182 | O=P(O)(O)C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1F | -1.776342 |
DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGSKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYAKDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSA | COc1cc2nc(oc2c(c1)c1cccc(c1)N)NS(=O)(=O)c1cc(Cl)ccc1Cl | 0.57 | 6.244125 | COc1cc(-c2cccc(N)c2)c2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2c1 | -0.167911 |
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQ | OC(=O)c1cc2c(o1)cc1c(c2)ccc2c1cc(o2)C(=O)O | 0.1 | 7 | O=C(O)c1cc2cc3ccc4oc(C(=O)O)cc4c3cc2o1 | 0.316664 |
LDKSKVINSALELLNEVGIEGLTTRKLAQKLGVEQPTLYWHVKNKRALLDALAIEMLDRHHTHFSPLEGESWQDFLRNNAKSFRNALLSHRDGAKVHLGTRPTEKQYETLENQLAFLTQQGFSLENALYALSAVGHFTLGSVLEDQEHQVAKEERETPTTDSMPPLLRQAIELFDHQGAEPAFLHGLESLIRGFEVQLTAL | 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)CC1=CN=C2[C@@H]1C=CC=C2)CC1=NC=NC1)CC1=CN=C2[C@@H]1C=CC=C2)CCSC)CC1=CN=C2[C@H]1C=CC=C2)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(C)C)NC(=O)[C@H](CO)[NH3+])CC(C)C)C)C)CCCNC(=N)N)C)CCCNC(=N)N | 0.064 | 7.19382 | CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CO)C(C)C)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)O | 0.440918 |
EKKSINECDLKGKKVLIRVDFNVPVKNGKITNDYRIRSALPTLKKVLTEGGSCVLMSHLGRPKGIPMAQAGKIRSTGGVPGFQQKATLKPVAKRLSELLLRPVTFAPDCLNAADVVSKMSPGDVVLLENVRFYKEEGSKKAKDREAMAKILASYGDVYISDAFGTAHRDSATMTGIPKILGNGAAGYLMEKEISYFAKVLGNPPRPLVAIVGGAKVSDKIQLLDNMLQRIDYLLIGGAMAYTFLKAQGYSIGKSKCEESKLEFARSLLKKAEDRKVQVILPIDHVCHTEFKAVDSPLITEDQNIPEGHMALDIGPKTIEKYVQTIGKCKSAIWNGPMGVFEMVPYSKGTFAIAKAMGRGTHEHGLMSIIGGGDSASAAELSGEAKRMSHVSTGGGASLELLEGKTLPGVTVLDDK | O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(C(CCCC(P(=O)(O)O)(F)F)(F)F)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 6 | 5.221849 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)C(F)(F)CCCC(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O | -0.823271 |
LAKDAWEIPRESLRLEVKLGQGEVWMGTWNGTTRVAIKTLKPLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL | Nc1nc2n(n1)cc(nc2)c1ccccc1 | 20 | 4.69897 | Nc1nc2cnc(-c3ccccc3)cn2n1 | -1.158478 |
MSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE | COc1cc(F)cc2c1nnc1c2c(nn1C)c1ccncc1C | 0.021 | 7.677781 | COc1cc(F)cc2c1nnc1c2c(-c2ccncc2C)nn1C | 0.751175 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | O=C(N[C@@H](C(=O)N1CCCCC1)Cc1ccc(cc1)C(=N)N)CNS(=O)(=O)c1ccc2c(c1)cccc2 | 0.0066 | 8.180456 | N=C(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 | 1.073429 |
SHMHTQVGRGLLGAVVNPLGEVTDKFAVTDNSEILYRPVDNAPPLYSERAAIEKPFLTGIKVIDSLLTCGEGQRMGIFASAGCGKTFLMNMLIEHSGADIYVIGLIGERGREVTETVDYLKNSEKKSRCVLVYATSDYSSVDRCNAAYIATAIAEFFRTEGHKVALFIDSLTRYARALRDVALAAGESPARRGYPVSVFDSLPRLLERPGKLKAGGSITAFYTVLLEDDDFDPLAEEVRSILDGHIYLSRNLAQKGQFPAIDSLKSISRVFTQVVDEKHRIMAAAFRELLSEIEELRTISQDKIYNKISVVESFLKQDYRLGFTYEQTMELIGETIR | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(NP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 322.480011 | 3.491497 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O | -1.932563 |
DAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL | O=C(Nc1cccc(c1)C(F)(F)F)Nc1ccc(cc1)c1nn(c2c1c(N)ncn2)C(C)C | 0.025 | 7.60206 | CC(C)n1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)ncnc21 | 0.702632 |
MSQFEKQKEQGNSLFKQGLYREAVHCYDQLITAQPQNPVGYSNKAMALIKLGEYTQAIQMCQQGLRYTSTAEHVAIRSKLQYRLELAQGAVGSVQIPVVEVDELPEGYDRS | 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)O)CC(=O)O)C(C)C)CCC(=O)O)CCC(=O)O)[NH3+] | 0.55 | 6.259637 | CSCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C | -0.157967 |
SSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNY | OC(=O)Cc1ccc(cc1)O | 107 | 3.970616 | O=C(O)Cc1ccc(O)cc1 | -1.62541 |
SVVVRPAPMESATYSQSSRLQAAGLSPAITLFEKAAQTVPLPDAPQPVVIADYGVATGHNSLKPMMAAINALRRRIREDRAIMVAHTDVPDNDFTALFRTLADDPDSYLHHDSASFASAVGRSFYTQILPSNTVSLGWSSWAIQWLSRIPAGAPELTDHVQVAYSKDERARAAYAHQAATDWQDFLAFRGRELCPGGRLVVLTMALDEHGHFGYRPMNDALVAALNDQVRDGLLRPEELRRMAIPVVARAEKDLRAPFAPRGWFEGLTIEQLDVFNAEDRFWAAFQSDGDAESFGAQWAGFARAALFPTLAAALDCGTGDPRATAFIEQLEASVADRLASQPEPMRIPLASLVLAKRA | OC(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+] | 0.697 | 6.156767 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O | -0.223915 |
ASSGYRSVVYFVNWAIYGRNHNPQDLPVERLTHVLYAFANVRPETGEVYMTDSWADIEKHYPGDSWSDTGNNVYGCIKQLYLLKKQNRNLKVLLSIGGWTYSPNFAPAASTDAGRKNFAKTAVKLLQDLGFDGLDIDWEYPENDQQANDFVLLLKEVRTALDSYSAANAGGQHFLLTVASPAGPDKIKVLHLKDMDQQLDFWNLMAYDYAGSFSSLSGHQANVYNDTSNPLSTPFNTQTALDLYRAGGVPANKIVLGMPLYGRSFANTDGPGKPYNGVGQGSWENGVWDYKALPQAGATEHVLPDIMASYSYDATNKFLISYDNPQVANLKSGYIKSLGLGGAMWWDSSSDKTGSDSLITTVVNALGGTGVFEQSQNELDYPVSQYDNLRNGMQT | CNC(=O)NC(=N)NCCC[C@@H](C(=O)N([C@H](C(=O)O)Cc1ccccc1)C)NC(=O)C | 12 | 4.920819 | CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O | -1.016255 |
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT | O/N=C\c1nc(CCCCNc2c3ccccc3nc3c2cc(Cl)cc3)ccc1O | 2.3 | 5.638272 | O/N=C\c1nc(CCCCNc2c3ccccc3nc3ccc(Cl)cc23)ccc1O | -0.556311 |
LEDVVIDRNLLILGKILGSVMEGNLKQEDGTSLKVAVKTMKLDNSSQREIEEFLSEAACMKDFSHPNVIRLLGVCIEPKPMVILPFMKYGDLHTYLLYSRLETGPKHIPLQTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADFPVKWIAIESLADRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLLESLPD | CCCCNc1ncc2c(n1)n(C[C@@H]1CC[C@H](CC1)[NH3+])nc2c1ccc(cc1)F | 0.0043 | 8.366531 | CCCCNc1ncc2c(-c3ccc(F)cc3)nn(C[C@H]3CC[C@H]([NH3+])CC3)c2n1 | 1.192718 |
SPQKPIVRVFLPNKQRTVVPARCGVTVRDSLKKALMMRGLIPECCAVYRIQDGEKKPIGWDTDISWLTGEELHVEVLENVPL | COc1cc(OC)cc(c1CCS(=O)(=O)Cc1ccc(c(c1)NCC(=O)O)OC)OC | 0.00071 | 9.148742 | COc1cc(OC)c(CCS(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1 | 1.694177 |
MFENITATTADPILGLADLFRADERPGKIDLGIGVYKDETGKTPVLTSVKKAEQYLLENETTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGSGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFALYNERVGACTLVAADSETVDRAFGQMKAAIRANYSSPPAHGASVVATILSNDALRAIWEQELTDMRQRIQRMRQLFVNTLQEKGANRDFSFIIKQNGMFSFSGLTKEQVLRLREEFGVYAVASGRVNVAGMTPDNMAPLCEAIVAVL | OC(=O)/C=C\C(=O)O | 3,400 | 2.468521 | O=C(O)/C=C\C(=O)O | -2.588372 |
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGEC | OC(=O)[C@H](C[C@H]1CC[C@]([NH2+]1)(C(=O)O)[C@H]([C@H](C(=O)O)[NH3+])O)NC(=O)c1cc(Cl)c(c(c1)Cl)O | 100 | 4 | [NH3+][C@@H](C(=O)O)[C@H](O)[C@@]1(C(=O)O)CC[C@H](C[C@H](NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)O)[NH2+]1 | -1.606573 |
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN | Clc1cccc(c1)[C@H]1[C@@H]2[N@@H+](CC[C@@H]2[N@H+]([C@]21C(=O)Nc1c2ccc(c1)Cl)CC1CC1)CC(=O)O | 0.08 | 7.09691 | O=C(O)C[N@@H+]1CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1)[C@]1(C(=O)Nc3cc(Cl)ccc31)[N@@H+]2CC1CC1 | 0.378791 |
VEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKK | CCCn1nc(nc1c1nonc1N)c1nonc1N | 17.299999 | 4.761954 | CCCn1nc(-c2nonc2N)nc1-c1nonc1N | -1.1181 |
LIVNVINGPNLGRLGRRGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHV | OCC1=C[C@](O)(C[C@H]([C@@H]1O)O)C(=O)O | 11.2 | 4.950782 | O=C(O)[C@]1(O)C=C(CO)[C@@H](O)[C@H](O)C1 | -0.997047 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARN | Nc1nnc(s1)c1cccs1 | 34.810001 | 4.458296 | Nc1nnc(-c2cccs2)s1 | -1.312769 |
GGMEKYVAAMVLSAAGDALGYYNGKWEFLQDGEKIHRQLAQLGGLDALDVGRWRVSDDTVMHLATAEALVEAGKAPKLTQLYYLLAKHYQDCMEDMDGRAPGGASVHNAMQLKPGKPNGWRIPFNSHEGGCGAAMRAMCIGLRFPHHSQLDTLIQVSIESGRMTHHHPTGYLGALASALFTAYAVNSRPPLQWGKGLMELLPEAKKYIVQSGYFVEENLQHWSYFQTKWENYLKLRGILDGESAPTFPESFGVKERDQFYTSLSYSGWGGSSGHDAPMIAYDAVLAAGDSWKELAHRAFFHGGDSDSTAAIAGCWWGVMYGFKGVSPSNYEKLEYRNRLEETARALYSLGSKEDTVISL | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OC[C@H]2O[C@@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 228 | 3.642065 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | -1.836037 |
APAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVG | OCC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1 | 0.146 | 6.835647 | O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CO)OCc1ccccc1 | 0.211301 |
RIIVDPTTGKRYSRGKTLGKGGFAKCYEMTDLTNNKVYAAKIIPHSRVSKPHQREKIDKEIELHRILHHKHVVQFYHYFEDKENIYILLEYCSRRSMAHILKARKVLTEPEVRYYLRQIVSGLKYLHEQEILHRDLKLGNFFINESMELKVGDFGLAARLEPLEHRRRTICGTPNYLSPEVLNKQGHGAESDIWALGCVMYTMLLGRPPFETTNLKETYRSIREARYTMPSSLLAPAKHLIASMLSKNPEDRPSLDDIIRHDFFTQGFTPDRLSSSCCHTVPDFH | CC[C@H]1N(C2CCCC2)c2nc(ncc2N(C1=O)C)n1ccnc1c1cscn1 | 0.005 | 8.30103 | CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3cscn3)nc2N1C1CCCC1 | 1.150727 |
SGEYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | SC[C@H](C(=O)N[C@H](C(=O)O)CC1=C2CC=CC=C2N=C1)C | 1.06 | 5.974694 | C[C@H](CS)C(=O)N[C@@H](CC1=C2CC=CC=C2N=C1)C(=O)O | -0.340638 |
VTIVKPIVYGNVARYFGKKREEDGHTHQWTVYVKPYRNEDMSAYVKKIQFKLHESYGNPLRVVTKPPYEITETGWGEFEIIIKIFFIDPNERPVTLYHLLKLFQSDTNAMLGKKTVVSEFYDEMIFQDP | OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)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]([C@H](O)C)NC(=O)[C@@H]([NH3+])C)CCCCNC(=O)C)C)C)CCCNC(=N)N)CCCCNC(=O)C | 5 | 5.30103 | CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H](NC(=O)[C@H](C)[NH3+])[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O | -0.77251 |
RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE | O=C(N1CCC[C@H]1c1[nH]c(=O)c(c(n1)C(=O)NCCOc1ccccc1)O)CCc1ccccc1Cl | 0.4 | 6.39794 | O=C(NCCOc1ccccc1)c1nc([C@@H]2CCCN2C(=O)CCc2ccccc2Cl)[nH]c(=O)c1O | -0.069304 |
MLTPGNPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTRISQGEADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDIDGIQAIYG | O=C1C(=N)[C@@H](C1=O)[N@@H+]1CCc2c(C1)cc(cc2)CNC(=O)c1nc2sc3c(c2c(=O)[nH]1)CCS(=O)(=O)C3 | 0.057 | 7.244125 | N=C1C(=O)C(=O)[C@H]1[N@@H+]1CCc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CCS(=O)(=O)C5)cc2C1 | 0.473167 |
MTDRYSFSLTTFSPSGKLGQIDYALTAVKQGVTSLGIKATNGVVIATEKKSSSPLAMSETLSKVSLLTPDIGAVYSGMGPDYRVLVDKSRKVAHTSYKRIYGEYPPTKLLVSEVAKIMQEATQSGGVRPFGVSLLIAGHDEFNGFSLYQVDPSGSYFPWKATAIGKGSVAAKTFLEKRWNDELELEDAIHIALLTLKESVEGEFNGDTIELAIIGDENPDLLGYTGIPTDKGPRFRKLTSQEINDRLEAL | N#N=N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(cc1)C[NH3+])CCS(=O)(=O)C)CC(C)C)CC(C)C)Cc1ccccc1 | 2.6 | 5.585027 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCS(C)(=O)=O)Cc1ccc(C[NH3+])cc1 | -0.590446 |
GNVVIEVDMANGWRGNASGSTSHSGITYSADGVTFAALGDGVGAVFDIARPTTLEDAVIAMVVNVSAEFKASEANLQIFAQLKEDWSKGEWDCLAGSSELTADTDLTLTCTIDEDDDKFNQTARDVQVGIQAKGTPAGTITIKSVTITLAQEA | O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O | 73 | 4.136677 | O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O[C@@H]5CO[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O | -1.518952 |
MKKIEAIVRAEKFPEVKAALEERGFYGMTVTDVKGRGQQGGMQIQFRGRTMEVTLLPKVKLEIVVKDDAVEEVIGLIVNSAFTGSPGDGKIFIIPVEDVVRIRTGERGDDSL | 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 | 4.4 | 5.356547 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.736919 |
XMENFQKVEKIGEYGVVYKARNKLTGEVVALKKIVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | O[C@@H](C[NH+](C)C)COc1ccc(cc1)Nc1ncnc(c1)Nc1c(F)cccc1F | 38 | 4.420217 | C[NH+](C)C[C@H](O)COc1ccc(Nc2cc(Nc3c(F)cccc3F)ncn2)cc1 | -1.337181 |
GRLPACVVDCGTGYTKLGYAGNTEPQFIIPSCIAIKESVMKGVDDLDFFIGDEAIEKPTYATKWPIRHGIVEDWDLMERFMEQVIFKYLRAEPEDHYFLLTEPPLNTPENREYTAEIMFESFNVPGLYIAVQAVLALAASWTSRQVGERTLTGTVIDSGDGVTHVIPVAEGYVIGSCIKHIPIAGRDITYFIQQLLRDREVGIPPEQSLETAKAVKERYSYVCPDLVKEFNKYDTDGSKWIKQYTGINAISKKEFSIDVGYERFLGPEIFFHPEFANPDFTQPISEVVDEVIQNCPIDVRRPLYKNIVLSGGSTMFRDFGRRLQRDLKRTVDARLKLSEELSKPKPIDVQVITHHMQRYAVWFGGSMLASTPEFYQVCHTKKDYEEIGPSICRHNPVFGVM | CC1=N[C@@H]2C(=C1CCNC(=O)c1ccccc1F)C=CC=C2 | 12 | 4.920819 | CC1=N[C@H]2C=CC=CC2=C1CCNC(=O)c1ccccc1F | -1.016255 |
NLPTAQEVQGLMARYIELVDVGDIEAIVQMFADDATVENPFGQPPIHGREQIAAFFRQGLGGVRACLTGPVRASHNGCGAMPFRVEMVPCALDVIDVMRFDEHGRIQTMQAFWSEVNLSV | Oc1ccc2c(c1)ccc1c2C=C[C@]2([C@H]1CCC2=O)C | 0.34 | 6.468521 | C[C@]12C=Cc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O | -0.024056 |
ALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCVVPLYDLLLEMLDAHRLHA | Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OCC[NH+]1CCCCC1 | 0.0008 | 9.09691 | Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[NH+]3CCCCC3)cc2)cc1 | 1.660949 |
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKILSWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSRYGPDFELDIDYFPLDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY | ONC(=O)c1ccc(c(c1)NC(=O)Cc1ccccc1)OC | 0.183 | 6.737549 | COc1ccc(C(=O)NO)cc1NC(=O)Cc1ccccc1 | 0.148412 |
AHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANR | CCCCCCCCCCOc1cccc(c1)C(=O)C[C@H](C(=O)O)O | 1.9 | 5.721246 | CCCCCCCCCCOc1cccc(C(=O)C[C@@H](O)C(=O)O)c1 | -0.503118 |
IEADHVGFYGTTVYQSPGDIGQYTHEFDGDELFYVDLDKKKTVWRLPEFGQLILFEPQGGLQNIAAEKHNLGILTKRSNFTPATNEAPQATVFPKSPVLLGQPNTLICFVDNIFPPVINITWLRNSKSVTDGVYETSFLVNRDHSFHKLSYLTFIPSDDDIYDCKVEHWGLEEPVLKHWEPE | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1ccc(cc1)O)CC(=O)N)CC(=O)O)CC(C)C)CC1=NC=NC1)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCSC | 6 | 5.221849 | CSCC[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](CC1=NC=NC1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O | -0.823271 |
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | CCOC(=O)[C@H]1CCCN(C1)C(=O)c1cccc2c1CCN([C@@H]2C(=O)Nc1ccc(cc1)C(=O)O)C(=O)/C=C/c1cc(Cl)ccc1n1cnnn1 | 0.006 | 8.221848 | CCOC(=O)[C@H]1CCCN(C(=O)c2cccc3c2CCN(C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C1 | 1.099965 |
AEYVRALFDFNGNDEEDLPFKKGDILRIRDKPEEQWWNAEDSEGKRGMIPVPYVEKY | CC(NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)CCCNC(=N)N)C | 5.2 | 5.283997 | CC(C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C(C)C | -0.78343 |
ESYLSPAQSVKPKINTEEKLPREKLNPPTPSIYLESKRDAFSPVLLQFCTDPRNPITVIRGLAGSLRLNLGLFSTKTLVEASGEHTVEVRTQVQQPSDENWDLTGTRQIWPCESSRSHTTIAKYAQYQASSFQESHIIKFGTNIDLSDAKRWKPQLQELLKLPAFMRVTSTGNMLSHVGHTILGMNTVQLYMKVPGSRTPGHQENNNFCSVNINIGPGDCEWFAVHEHYWETISAFCDRHGVDYLTGSWWPILDDLYASNIPVYRFVQRPGDLVWINAGTVHWVQATGWCNNIAWNVGPLTAYQYQLALERYEWNEVKNVKSIVPMIHVSWNVARTVKISDPDLFKMIKFCLLQSMKHCQVQRESLVRAGKKIAYQGRVKDEPAYYCNECDVEVFNILFVTSEGSRNTYLVHCEGCARRRSAGLQGVVVLEQYRTEELAQAYDAFTLAPA | [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)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)[C@H](O)C)C)C)CO)CCCC[NH3+])CCCNC(=N)N)C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CCCC[NH3+])CCC(=O)N)CC(C)C)CCSC | 71 | 4.148742 | CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[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)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O)[C@@H](C)O | -1.511218 |
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPPDSPET | CCCCOc1ccc(cc1)S(=O)(=O)N1C[C@H](C[C@@H]1C(=O)NO)NS(=O)(=O)C | 0.016 | 7.79588 | CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)NO)cc1 | 0.826886 |
GSVIDPSELTFVQEIGSGGLVHLGYWLNKDKVAIKTIAMSEEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEASVIHRDLAARNCLVGENQVIKVSDFGMPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAAIAASG | C[NH+](Cc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2c(s1)cc(cc2)C1=CN=NC1)C | 0.0007 | 9.154902 | C[NH+](C)Cc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(C4=CN=NC4)cc3s2)cc1 | 1.698126 |
DLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLILNSSDCPKAGRHNYIFVMIPTLYSIIFVVGIFGNSLVVIVIYFYMKLKTVASVFLLNLALADLCFLLTLPLWAVYTAMEYRWPFGNYLCKIASASVSFNLYASVFLLTCLSIDRYLAIVHPTMLVAKVTCIIIWLLAGLASLPAIIHRNVFFIENTNITVCAFHYESTLPIGLGLTKNILGFLFPFLIILTSYTLIWKALNDDIFKIIMAIVLFFFFSWIPHQIFTFLDVLIQLGIIRDCRIADIVDTAMPITICIAYFNNCLNPLFYGF | CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)C(=O)O)C(O)(C)C | 0.0069 | 8.161151 | CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 | 1.061053 |
HHSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGVQEDAASLRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHSL | Cc1ccc(cc1)S(=O)(=O)Nc1sc(c(n1)O)Cc1ccc(o1)C | 2 | 5.69897 | Cc1ccc(S(=O)(=O)Nc2nc(O)c(Cc3ccc(C)o3)s2)cc1 | -0.517399 |
ASYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGVQEDAASLRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLFQGPAASQLDLSGWFVAGYSGGDIYHSLSRA | O=C1CC[C@@H](N1c1cc(sc1C(=O)O)c1ccccc1)C1CCCCC1 | 0.12 | 6.920819 | O=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CC[C@@H]1C1CCCCC1 | 0.265902 |
MDRKVAREFRHKVDFLIENDAEKDYLYDVLRMYHQTMDVAVLVGDLKLVINEPSRLPLFDAIRPLIPLKHQVEYDQLTPR | [NH3+]CCCC[C@@H](C(=O)O)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](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](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CC(=O)O)CC(=O)O)CCCNC(=N)N)Cc1ccc(cc1)O)CC(C)C)CCCNC(=N)N)CCC(=O)O)C)CCC(=O)N)CCC(=O)O)Cc1ccc(cc1)O)CC(=O)O)CC(=O)N)C | 25.4 | 4.595166 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)O)[C@@H](C)CC | -1.225024 |
PEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHIYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFELDDLPKEKLKELIFEETARFQPG | OC[C@H](c1ccccc1)NC(=O)CN1Cc2c(C1=O)cc(cc2)c1nc(ncc1Cl)NC1CCOCC1 | 0.04 | 7.39794 | O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N[C@H](CO)c1ccccc1 | 0.571775 |
PVSVDGETLTVEAVRRVAEERATVDVPAESIAKAQKSREIFEGIAEQNIPIYGVTTGYGEMIYMQVDKSKEVELQTNLVRSHSAGVGPLFAEDEARAIVAARLNTLAKGHSAVRPIILERLAQYLNEGITPAIPEIGSLGDLAPLSHVASTLIGEGYVLRDGRPVETAQVLAERGIEPLELRFKEGLALINGTSGMTGLGSLVVGRALEQAQQAEIVTALLIEAVRGSTSPFLAEGHDIARPHEGQIDTAANMRALMRGSGLTVEHADLRRELQKDKEAGKDVQRSEIYLQKAYSLRAIPQVVGAVRDTLYHARHKLRIELNSANDNPLFFEGKEIFHGANFHGQPIAFAMDFVTIALTQLGVLAERQINRVLNRHLSYGLPEFLVSGDPGLHSGFAGAQYPATALVAENRTIGPASTQSVPSNGDNQDVVSMGLISARNARRVLSNNNKILAVEYLAAAQAVDISGRFDGLSPAAKATYEAVRRLVPTLGVDRYMADDIELVADALSRGEFLRAIARETDIQLR | COc1ccc(cc1)[C@H](C(C(=O)O)(F)F)[NH3+] | 5,300 | 2.275724 | COc1ccc([C@@H]([NH3+])C(F)(F)C(=O)O)cc1 | -2.71197 |
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | N#Cc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@]1(C)CCOC(=N)N1)F | 0.051 | 7.29243 | C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCOC(=N)N1 | 0.504134 |
Subsets and Splits