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 |
|---|---|---|---|---|---|
TRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQ | CCCC1=NC(=C2[NH+]1N=C(NC2=O)c1cc(ccc1OCC)S(=O)(=O)N1CC[N@H+](CC1)CC)C | 0.0006 | 9.221848 | CCCC1=NC(C)=C2C(=O)NC(c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)=N[NH+]12 | 1.741044 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [NH3+]Cc1cccc(c1)N1CCCC1 | 71 | 4.148742 | [NH3+]Cc1cccc(N2CCCC2)c1 | -1.511218 |
RTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYL | Nc1ncc([nH]1)CC[C@H]([NH3+])C(=O)O | 3,000 | 2.522879 | Nc1ncc(CC[C@H]([NH3+])C(=O)O)[nH]1 | -2.553524 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC(=O)c1ccc(cc1)CN1[C@H](COc2ccccc2)[C@H](O)[C@H]([C@H](N(S1(=O)=O)Cc1ccc(cc1)CO)COc1ccccc1)O | 0.0073 | 8.136677 | COC(=O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1 | 1.045364 |
NFEQSLKNLVVSEKILGYGSSGTVVFQGSFQGRPVAVKRMLIDFCDIALMEIKLLTESDDHPNVIRYYCSETTDRFLYIALELCNLNLQDLVESKYNPISLLRQIASGVAHLHSLKIIHRDLKPQNILVSTSSRFTADQQTGAENLRILISDFGLCKKLDSTSGWRAPELLEESNNLQTKRRLTRSIDIFSMGCVFYYILSKGKHPFGDKYSRESNIIRGIFSLDEMKCLHDRSLIAEATDLISQMIDHDPLKRPTAMKVLRHPLFWPKSKKLEFLLKVSDRLEIENRDPPSALLMKFDAGSDFVIPSGDWTVKFDKTFMDRKYHSSKLMDLLRALRNKYHHFMDLPEDIAELMGPVPDGFYDYFTKRFPNLLIGVYMIVKENLSDDQILREFLYS | O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 20.4 | 4.69037 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.163991 |
YRYTGKLRPHYPLMPTRPVPSYIQRPDYADHPLGMSESEQALKGTSQIKLLSSEDIEGMRLVCRLAREVLDVAAGMIKPGVTTEEIDHAVHLACIARNCYPSPLNYYNFPKSCCTSVNEVICHGIPDRRPLQEGDIVNVDITLYRNGYHGDLNETFFVGEVDDGARKLVQTTYECLMQAIDAVKPGVRYRELGNIIQKHAQANGFSVVRSYCGHGIHKLFHTAPNVPHYAKNKAVGVMKSGHVFTIEPMICEGGWQDETWPDGWTAVTRDGKRSAQFEHTLLVTDTGCEILTRRLDSARPHFMS | CCCC([C@@H](P(=O)(O)O)[NH3+])CCC | 4.9 | 5.309804 | CCCC(CCC)[C@H]([NH3+])P(=O)(O)O | -0.766885 |
ESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | NC(=N)NCCC[C@H](C(=O)NCCCCCC(=O)N[C@@H](C(=O)N)CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(CC1)c1[nH]cnc2-c1ccn2 | 0.00018 | 9.744727 | N=C(N)NCCC[C@@H](NC(=O)CCCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(c2[nH]cnc3nccc2-3)CC1)C(N)=O | 2.076251 |
GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKPGPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDFYVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTGASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILYPYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGSDDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYVLGHL | CCCn1cnc(c1)C[C@@H](C(=O)O)CCC[NH3+] | 0.206 | 6.686133 | CCCn1cnc(C[C@H](CCC[NH3+])C(=O)O)c1 | 0.11545 |
ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEDAADGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNRRTHHDGAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIYTRVASYAAWIDSVLA | [NH3+]Cc1cccc(c1)NC(=O)[C@H]1C=CC=C2C1=CC(=N2)C(=O)N | 1,000 | 3 | NC(=O)C1=NC2=CC=C[C@H](C(=O)Nc3cccc(C[NH3+])c3)C2=C1 | -2.247652 |
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | O[C@@H]1[C@H](OP(=O)(O)O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O | 5 | 5.30103 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O | -0.77251 |
AGTSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWI | O=N(=O)c1cccc2c1nccc2 | 94 | 4.026872 | O=[N+]([O-])c1cccc2cccnc12 | -1.589346 |
MEYEITNYSERHTELPGHFIGLNTVDKLEESPLRDFVKSHGGHTVISKILIANNGIAAVKEIRSVRKWAYETFGDDRTVQFVAMATPEDLEANAEYIRMADQYIEVPGGTNNNNYANVDLIVDIAERADVDAVWAGWGHASENPLLPEKLSQSKRKVIFIGPPGNAMRSLGDKISSTIVAQSAKVPCIPWSGTGVDTVHVDEKTGLVSVDDDIYQKGCCTSPEDGLQKAKRIGFPVMIKASEGGGGKGIRQVEREEDFIALYHQAANEIPGSPIFIMKLAGRARHLEVQLLADQYGTNISLFGRDCSVQRRHQKIIEEAPVTIAKAETFHEMEKAAVRLGKLVGYVSAGTVEYLYSHDDGKFYFLELNPRLQVEHPTTEMVSGVNLPAAQLQIAMGIPMHRISDIRTLYGMNPHSASEIDFEFKTQDATKKQRRPIPKGHCTACRITSEDPNDGFKPSGGTLHELNFRSSSNVWGYFSVGNNGNIHSFSDSQFGHIFAFGENRQASRKHMVVALKELSIRGTVEYLIKLLETEDFEDNTITTGWLDDLI | CO[C@@H]1/C=C/[C@H](C)[C@@H]2O[C@](O)([C@H](C)C(=O)O[C@@H](CCCC[C@@H]1OC)c1ccccc1)[C@@H]([C@H]([C@@H]2C)O)OC | 0.0039 | 8.408936 | CO[C@H]1CCCC[C@@H](c2ccccc2)OC(=O)[C@@H](C)[C@@]2(O)O[C@@H]([C@@H](C)/C=C/[C@H]1OC)[C@@H](C)[C@H](O)[C@H]2OC | 1.219903 |
GGKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEYMEKIKQRLFENLRMLP | O=C([C@@H]1C[C@H]2CC[C@@H](C1)O2)Nc1cc(ccc1N)c1ccc(cc1)F | 0.519 | 6.284832 | Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)[C@H]1C[C@@H]2CC[C@H](C1)O2 | -0.141815 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASF | O=C1NS(=O)(=O)c2c1cccc2 | 5.95 | 5.225483 | O=C1NS(=O)(=O)c2ccccc21 | -0.820941 |
GMSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1ccc(cc1)CCN1[C@@H](C=C(C=C1c1ccccc1)c1ccccc1)c1ccccc1 | 0.419 | 6.377786 | NS(=O)(=O)c1ccc(CCN2C(c3ccccc3)=CC(c3ccccc3)=C[C@H]2c2ccccc2)cc1 | -0.082224 |
MELRKGLEDIAIKETSITYIDGELGRLYYRGYSIFDLASFSNFEEVAYLLWYGKLPTRHELDDFKSRLAEERSISEDISTFVKRTAKFGNPMDILRTTVSMMGLEDRSEGDLIGKAIKMTAKIPTIISLIQRTRRNQEFVEPDPSLSHSENFLYMIRGERPSPSDTRVLDVSLMLHMDHEMNASTMACLVVASTLSDIYSSVVAGISALKGPLHGGANSEALKQFMEIETPDNVEKYVMNKLSSGQRLMGFGHRIYKTMDPRAKILKEYANQLSKNEEIKRLFEIANRVEEIGIKILGKRGIYPNVDFYSGLVFYAMGFDPDLFPTIFASARVIGWTAHVDEYLKDNKLIRPKAIYVGDLGKRYVPIEER | OC(=O)C(CC(=O)O)(CC(=O)O)O | 7,190 | 2.143271 | O=C(O)CC(O)(CC(=O)O)C(=O)O | -2.796882 |
TPAFDKPKVELHVHLDGAIKPETILYYGKRRGIALPADTPEELQNIIGMDKPLTLPDFLAKFDYYMPAIAGCRDAIKRIAYEFVEMKAKDGVVYVEVRYSPHLLANSKVEPIPWNQAEGDLTPDEVVSLVNQGLQEGERDFGVKVRSILCCMRHQPSWSSEVVELCKKYREQTVVAIDLAGDETIEGSSLFPGHVQAYAEAVKSGVHRTVHAGEVGSANVVKEAVDTLKTERLGHGYHTLEDTTLYNRLRQENMHFEICPWSSYLTGAWKPDTEHAVIRFKNDQVNYSLNTDDPLIFKSTLDTDYQMTKKDMGFTEEEFKRLNINAAKSSFLPEDEKKELLDLLYKAYR | OC[C@H](n1cnc(c1)C(=O)N)CCn1ccc2c1cc(cc2)NC(=O)CCc1ccccc1 | 0.03 | 7.522879 | NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4ccccc4)cc32)cn1 | 0.65187 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKEASTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDACQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTK | C[C@@H]1CCCC[C@@H]1Oc1cccc(c1O)C1=NC2=CC(=C(CC2=N1)C(=N)N)F | 6 | 5.221849 | C[C@@H]1CCCC[C@@H]1Oc1cccc(C2=NC3=CC(F)=C(C(=N)N)CC3=N2)c1O | -0.823271 |
DCGLRPLFEKKSLEDKTERELLESYI | O=C(Cn1c(C)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1nccc(c1F)C | 0.001 | 9 | Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccn3)c2=O)c1F | 1.598822 |
ALPQTVRIGTDTTAAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD | OC(=O)[C@@H]([NH3+])CC1=NC=NC1 | 200 | 3.69897 | [NH3+][C@@H](CC1=NC=NC1)C(=O)O | -1.799557 |
DWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF | CC(=O)N1CCN(C[C@@H]1Cc1ccccc1)C(=O)c1ccc(cc1)S(=O)(=O)N | 0.0088 | 8.055517 | CC(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@@H]1Cc1ccccc1 | 0.993334 |
SVKLAGNSSLCPVSGWAIYSKDNSVRIGSKGDVFVIREPFISCSPLECRTFFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSASACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNILRTQESECACVNGSCFTVMTDGPNNGQASYKIFRIEKGKIVKSVEMNAPNYYYEECSCYPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDKTGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWTGTDNNFSIKQDIVGINEWSGYSGSFVQHPELTGLDCIRPCFWVELIRGRPKENTIWTSGSSISFCGVNSDTVGWSWPDGAELPFTID | CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CC | 220 | 3.657577 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H]([NH3+])[C@H]1NC(C)=O | -1.826093 |
PSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAPTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGGDGVNTVNLSTMAAIVVAAAGVPVVKHGNRAASSLSGGADTLEALGVRIDLGPDLVARSLAEVGIGFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGLSSRAEWLPAWEEGLRRASAAIDTGAAEQLLARWVRFGRQI | OC(=O)c1ccccc1Nc1ccccc1C(=O)O | 1.5 | 5.823909 | O=C(O)c1ccccc1Nc1ccccc1C(=O)O | -0.437303 |
GDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVED | O[S@@H]1CCCn2c3c1cccc3c(c2C(=O)O)CCCOc1cccc2c1cccc2 | 0.074 | 7.130768 | O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC[S@H]3O | 0.400497 |
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE | O=C(C1CCCC1)NCC1CCCC1 | 11 | 4.958607 | O=C(NCC1CCCC1)C1CCCC1 | -0.99203 |
VKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKIRAVRFMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLVKFDPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGLE | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1cc(n2)CC(=O)O)O | 0.1 | 7 | O=C(O)Cc1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO | 0.316664 |
EPEPWFFKNLSRKDAERQLLAPGNTHGSFLIRESESTAGSFSLSVRDFDQNQGEVVKHYKIRNLDNGGFYISPRITFPGLHELVRHYTNASDGLCTRLSRPCQT | CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)CCC(=O)O)CCC(=O)O)Cc1ccc(cc1)OP(=O)(O)O | 1.54 | 5.812479 | CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O | -0.444631 |
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | O=C([C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)S)N[C@H](C(=O)O)Cc1ccc(cc1)O | 0.042 | 7.376751 | O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](S)Cc1ccccc1 | 0.558191 |
FKCMEALGMESGEIHSDQITASSQYSTNWSAERSRLNYPENGWTPGEDSYREWIQVDLGLLRFVTAVGTQGAISKETKKKYYVKTYKIDVSSNGEDWITIKEGNKPVLFQGNTNPTDVVVAVFPKPLITRFVRIKPATWETGISMRFEVYGCKIT | OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCNC(=N)N | 3 | 5.522879 | CC(C)(C)OC(=O)N[C@@H](CCCNC(=N)N)C(=O)O | -0.630287 |
SQANLMRLKSDLFNRSYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERR | O[C@@H](c1ccccc1)C[C@H]1CCC[C@H]([N@@H+]1C)CC(=O)c1ccccc1 | 0.0003 | 9.522879 | C[N@H+]1[C@H](CC(=O)c2ccccc2)CCC[C@@H]1C[C@@H](O)c1ccccc1 | 1.934028 |
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | Cc1cn([C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)(O)O)O)n2cnc3c2ncnc3N)O)O)c(=O)[nH]c1=O | 0.016 | 7.79588 | Cc1cn([C@H]2C[C@H](O[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O | 0.826886 |
MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAINQVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK | CC1=CC=NC1 | 160 | 3.79588 | CC1=CC=NC1 | -1.73743 |
VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKNIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGA | O=C1NC(=O)c2c1c1c3c4c2c2ccccc2n4[C@@H]2O[C@H](n3c3c1cccc3)CC2 | 0.015 | 7.823909 | O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1CC[C@@H]3O1 | 0.844854 |
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN | OS(=O)(=O)c1cccc2c1c(ccc2)Nc1ccccc1 | 10 | 5 | O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12 | -0.965494 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPFNIIGRNLLTQIGCTLNF | OCc1ccc(cc1)CN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)Cc1ccc(cc1)CO)Cc1ccccc1)O | 0.0004 | 9.39794 | O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1 | 1.853933 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPFNVIGRNLLTQIGCTLNF | O[C@H](C(=O)N1CSC([C@H]1C(=O)NCc1ccccc1C)(C)C)[C@@H](NC(=O)c1cccc(c1C)O)Cc1ccccc1 | 0.00081 | 9.091515 | Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C | 1.65749 |
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKD | Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O | 1.85 | 5.732828 | Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O | -0.495693 |
RYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAVE | O=C(CC1=CN=C2C1=CCC=C2)NC[C@H]1[NH2+][C@@H](C)[C@H]([C@H]([C@@H]1O)O)O | 0.000025 | 10.600327 | C[C@@H]1[NH2+][C@H](CNC(=O)CC2=CN=C3C=CCC=C23)[C@@H](O)[C@H](O)[C@@H]1O | 2.624757 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H](C[N@@H+]1CCN(C[C@H]1C(=O)NC(C)(C)C)C(=O)/C=C/c1cccnc1)C[C@H](C(=O)N[C@H]1[C@@H](C)CC[C@H]1O)Cc1ccccc1 | 0.0212 | 7.673664 | C[C@H]1CC[C@@H](O)[C@H]1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)C[N@@H+]1CCN(C(=O)/C=C/c2cccnc2)C[C@H]1C(=O)NC(C)(C)C | 0.748536 |
FELSGKWITSYIGSSDLEKIGENAPFQVFMRSIEFDDKESKVYLNFFSKENGICEEFSLIGTKQEGNTYDVNYAGNNKFVVSYASETALIISNINVDEEGDKTIMTGLLGKGTDIEDQDLEKFKEVTRENGIPEENIVNIIERDDCPA | COc1nccnc1CC(C)C | 0.8 | 6.09691 | COc1nccnc1CC(C)C | -0.262288 |
SLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESK | SC[C@@H]1SC[C@@H]2[N@H+]1[C@H](CS2)C(=O)O | 6 | 5.221849 | O=C(O)[C@H]1CS[C@@H]2CS[C@@H](CS)[N@H+]12 | -0.823271 |
LQSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGHFPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVKFRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAERE | O=C1C=CC(=O)c2c1c(O)ccc2 | 6.8 | 5.167491 | O=C1C=CC(=O)c2c(O)cccc21 | -0.858119 |
RSKYIVIEGLEGAGKTTARNVVVETLEQLGIRDMVFTREPGGTQLAEKLRSLLLDIKSVGDEVITDKAEVLMFYAARVQLVETVIKPALANGTWVIGDRHDLSTQAYQGGGRGIDQHMLATLRDAVLGDFRPDLTLYLDVTPEVGLKRARARGELDRIEQESFDFFNRTRARYLELAAQDKSIHTIDATQPLEAVMDAIRTTVTHWVKEL | N#N=N[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(O[P@@](=O)(O[P@](=O)(O[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O)O)O)n1cc(C)c(=O)[nH]c1=O | 0.034 | 7.468521 | Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O | 0.617023 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVE | O[C@H]1/C=C/CC[C@@H](C)S(=O)(=O)NC(=O)c2cc3N(C[C@H]4[C@H]1CC4)C[C@@]1(CCCc4c1ccc(c4)Cl)COc3cc2 | 0.00004 | 10.39794 | C[C@@H]1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O | 2.495012 |
PFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHNKIWVIPERDTFTNPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESLEVDTNPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFKVNTNAYYEMSGLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLKNFTGLF | CSCC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CCCNC(=N)N | 0.845 | 6.073143 | CSCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)O | -0.277524 |
RTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRGNGCP | [NH3+][C@H](C(=O)O)Cn1c2cscc2c(=O)n(c1=O)Cc1ccsc1C(=O)O | 0.157 | 6.804101 | [NH3+][C@@H](Cn1c(=O)n(Cc2ccsc2C(=O)O)c(=O)c2cscc21)C(=O)O | 0.191077 |
EDMPVERILEAELAVEPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP | C/C(=C/C=C/C(=C/C(=O)O)/C)/C=C/1\CCCc2c1ccc(c2)C | 0.015 | 7.823909 | CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2cc(C)ccc21 | 0.844854 |
KSKLAKPIQDLIKMIFDVESMKKAMVEFEIDLQKMPLGKLSKRQIQSAYSILNEVQQAVSDGGSESQILDLSNRFYTLIPHDFGMKKPPLLSNLEYIQAKVQMLDNLLDIEVAYSLLRGGNEDGDKDPIDINYEKLRTDIKVVDKDSEEAKIIKQYVKNTHAATHNAYDLKVVEIFRIEREGESQRYKPFKQLHNRQLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQADPIGLILLGEVALGNMYELKNASHITKLPKGKHSVKGLGKTAPDPTATTTLDGVEVPLGNGISTGINDTCLLYNEYIVYDVAQVNLKYLLKLKFNYKT | COc1cccc(c1)[C@@H]1N=c2c(=N1)cccc2C(=O)N | 0.006 | 8.221848 | COc1cccc([C@H]2N=c3cccc(C(N)=O)c3=N2)c1 | 1.099965 |
MICSVTGKPVKDVLSTFFKDRNDVLESEVKKFHLLATFEECKALAADTARRMNEYYKDVAEPVTLVALLTGAYLYASLLTVHLTFPYTLHFVKVSSYKGTRQESVVFDEEDLKQLKEKREVVLIDEYVDSGHTIFSIQEQIKHAKICSCFVKDVDAIKKHSALADTKMFYGYTPMPKGSWLIGFGLDDNGLRRGWAHLFDINLSESEVTEFRRRLTEHIKGLNINGVNRY | O[C@H]1[C@@H]([NH2+][C@@H]([C@H]1O)COP(=O)(O)O)C1=CN=C2[C@H]1N=C(N)NC2=O | 0.01 | 8 | NC1=N[C@H]2C([C@@H]3[NH2+][C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)=CN=C2C(=O)N1 | 0.957743 |
TPAFDKPKVELHVHLDGAIKPETILYYGKRRGIALPADTPEELQNIIGMDKPLTLPDFLAKFDYYMPAIAGCRDAIKRIAYEFVEMKAKDGVVYVEVRYSPHLLANSKVEPIPWNQAEGDLTPDEVVSLVNQGLQEGERDFGVKVRSILCCMRHQPSWSSEVVELCKKYREQTVVAIDLAGDETIEGSSLFPGHVQAYAEAVKSGVHRTVHAGEVGSANVVKEAVDTLKTERLGHGYHTLEDTTLYNRLRQENMHFEICPWSSYLTGAWKPDTEHAVIRFKNDQVNYSLNTDDPLIFKSTLDTDYQMTKKDMGFTEEEFKRLNINAAKSSFLPEDEKKELLDLLYKAYR | OC[C@H](n1cnc(c1)C(=O)N)CCc1cccc2c1cccc2 | 0.68 | 6.167491 | NC(=O)c1cn([C@@H](CO)CCc2cccc3ccccc23)cn1 | -0.21704 |
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | OC(=O)COc1c(sc(c1Br)c1ccccc1)C(=O)O | 3.2 | 5.49485 | O=C(O)COc1c(C(=O)O)sc(-c2ccccc2)c1Br | -0.648256 |
SIRLADLAQQLDAELHGDGDIVITGVASMQSAQTGHITFMVNPKYREHLGLCQASAVVMTQDDLPFAKSAALVVKNPYLTYARMAQILDTTPQPAQNIAPSAVIDATAKLGNNVSIGANAVIESGVELGDNVIIGAGCFVGKNSKIGAGSRLWANVTIYHEIQIGQNCLIQSGTVVGADGFGYANDRGNWVKIPQIGRVIIGDRVEIGACTTIDRGALDDTIIGNGVIIDNQCQIAHNVVIGDNTAVAGGVIMAGSLKIGRYCMIGGASVINGHMEICDKVTVTGMGMVMRPITEPGVYSSGIPLQPNKVWRKTAALVMNIDDMSKRLKSLERKV | O=C(Cn1ncc2c1-c1cc(C)ccc1OC2)Nc1ccc2c(c1)OCCO2 | 9.77 | 5.010106 | Cc1ccc2c(c1)-c1c(cnn1CC(=O)Nc1ccc3c(c1)OCCO3)CO2 | -0.959015 |
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | CCCC[C@@H](C(=O)O)NC(=O)[C@@H](N[P@](=O)(CNC(=O)OCc1ccccc1)O)CC(C)C | 1.61 | 5.793174 | CCCC[C@H](NC(=O)[C@H](CC(C)C)N[P@@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O | -0.457007 |
NKMEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSHSLVPFINLLGIIYQIRDDYLNLKDFQMSGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKN | OP(=O)(C(P(=O)(O)O)(Cn1cncc1)O)O | 0.26 | 6.585027 | O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O | 0.050633 |
MSTIALSEIVSVVNTSDGRLEVFGVGTDKAVWHNRQMAPHTGSPWSGWSSLKGQVTSKPVVYINTDGRLEVFARGTDNALWHIWQTATNAGWSNWQSLGGVITSNPAIYANTDGRLEVFARGADNALWHISQTTAHSGPWSSWASLNGVITSNPTVHINSDGRLEVFARGTDNALWHIWQTAPDSNLWSSWESLNGIITSDPVVIDTADGRLEVFARGADNALWHIWQTISHSGPWSGWQSLNGVITSAPAVAKNCDNRLEAFARGTDNALWHTWQTVSHSGPWSSWQSLNGVITSAPTAVRDADGRLEVFARGTDNALWLTWQTASSWSPWISLGGVLIDASAIK | CO[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O | 260 | 3.585027 | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | -1.872603 |
PQITLWQRPFVTVKIAGQLMEALLDTGADDTILEEMSLPGRWTPKVVGGIGGFMKVRQYDQILVEICGHKVIGTVLVGPTPANIIGRNLLTQIGCTLNF | O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCCNC1=O)C(C)C)O)Cc1ccccc1)COc1c(C)cccc1C | 0.00083 | 9.080922 | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O | 1.650699 |
VPRGSHMWIGVISLFPEMFKAITEFGVTGRAVKHNLLKVECWNPRDFTFDKHKTVDDRPYGGGPGMLMMVQPLRDAIHTAKAAAGEGAKVIYLSPQGRKLDQGGVTELAQNQKLILVCGRYEGIDERLIQTEIDEEWSIGDYVLTGGELPAMTLIDAVARFIPGVLADGLLDCPHYTRPEVLEGLTVPPVLMSGHHEEIRKWRLKQSLQRTWLRRPELLEGLALTDEQRKLLKEAQAEHNS | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N | 372 | 3.429457 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -1.972336 |
QPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKELEHHH | Cc1nc(N)nc(c1)c1c(OCCCC(F)(F)F)cccc1Cl | 0.13 | 6.886056 | Cc1cc(-c2c(Cl)cccc2OCCCC(F)(F)F)nc(N)n1 | 0.243617 |
EIESLVQDSLMEMVKGVKNTIESDLASKKGLAQSTTEILQLDPTNKAFAKSVLESPNLKGSFLAIGLGYESDATVVENDDGWEPNADYDPRKRPWYVDAKRERKLVVTEPYVDISTKKIIISIGTPVYQQSNFVGAMFYDVELTQLAQLVNSVNLFDAGYLFITTKDGVTIAHPNAENNGEKFSQFLPNVDLKEGTQRIELDGKYYLVKFAQVPSESWYIGAVVDESIAFAMVDDLR | OC[C@@H](C(=O)O)[NH3+] | 184.199997 | 3.73471 | [NH3+][C@@H](CO)C(=O)O | -1.776644 |
HHVKLQLVAVGTKMPDWVQTGFTEYLRRFPKDMPFELIEIPAGKRGKNADIKRILDKEGEQMLAAAGKNRIVTLDIPGKPWDTPQLAAELERWKLDGRDVSLLIGGPEGLSPACKAAAEQSWSLSALTLPHPLVRVLVAESLYRAWSITTNHPYHRE | C[S@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+] | 5.58 | 5.253366 | C[S@@H](CC[C@H]([NH3+])C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | -0.803066 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C([C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)OCc1ccccc1)O)O)OCc1ccccc1)N[C@@H]1[C@H](O)Cc2c1cccc2 | 0.0002 | 9.69897 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 2.046916 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | OCc1ccccc1CN1CC(=O)N2CCC[C@H]2CC(=O)N[C@H](CCCN[C+](=N)N)C(=O)N[C@@H](CSCc2c(C1)cccc2)C(=O)N | 0.042 | 7.376751 | N=[C+](N)NCCC[C@H]1NC(=O)C[C@@H]2CCCN2C(=O)CN(Cc2ccccc2CO)Cc2ccccc2CSC[C@@H](C(N)=O)NC1=O | 0.558191 |
AMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA | Clc1ccc2c(c1)c(c1ccccc1)c(c(n2)N1CCCCC1)C(=O)O | 0.022 | 7.657578 | O=C(O)c1c(N2CCCCC2)nc2ccc(Cl)cc2c1-c1ccccc1 | 0.738223 |
MKFSEFRYERPNIEKLKASFQQALQSFQKASNAEEQNEAMKEINQLRNDFSTMAQICYIRHTIDTNDEFYKQEQDFFDEVEPIVKGLVNDYYRALVSSPFRSQLEGKWGKQLFALAEAELKTYSPDIVEDLQLENKLTSEYTKLVASAKIFFEGEERTLAQLQPFVESPDRDMRKRASEARFTFFQEHEEKFDEIYDQLVKVRTAIAQKLGFKNFVELGYARLGRTDYNAEMVAKFRKQVEKHIVPIAVKLRERQRERIGVEKLKYYDEAFVFPTGNPMPKGDANWIIENGKKMYEELSPETGEFFRYMIEHELMDLVAKKGKASGGYCTYIENYKAPFIFSNFTGTSGDIDVLTHEAGHAFQVYESRHYEIPEYNWPTLEACEIHSMSMEFFTWPWMKLFFKEDAEKYQFYHLSDALLFLPYGVAVDEFQHFVYENPNATPAERKQAWRAIERKYMPTKDYDGNDYLERGGFWQRQSHIYTTAFYYIDYTLAQICAFQFWKRSRENYKEAWNDYLTLCRQGGSKPFTELVRVANLISPFEDGCVQSVVGGIEGWLNSVDDQSL | CCCC[C@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CC[P@@](=O)([C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)C[NH3+])O | 0.0889 | 7.051098 | CCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CC[P@](=O)(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)C[NH3+])C(=O)O | 0.349422 |
DYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKG | CC1CCN(CC1)c1nc(N)nc(c1)c1ccc(cc1)C(F)(F)F | 0.0004 | 9.39794 | CC1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(N)n2)CC1 | 1.853933 |
TRLKIVTIHQEPFVYVKPTMSDGTCKEEFTVNGDPVKKVICTGPNHTVPQCCYGFCIDLLIKLARTMNFTYEVHLVADGKFGTQERVNNSNKKEWNGMMGELLSGQADMIVAPLTINTERAQYIEFSKPFKYQGLTILVKKGTRITGINDPRLRNPSDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQAVRDNKLHAFIWDSAVLEFEASQKCDLVTTGELFFRSGFGIGMRKDSPWKQNVSLSILKSHENGFMEDLDKTWVRYQECDS | C1ONC(=O)[C@@H]1[NH3+] | 241 | 3.617983 | [NH3+][C@@H]1CONC1=O | -1.851476 |
GFTDYIVKDIALADFGRKEISLAETEMPGLMATREEYGPKQPLKGARIAGSLHMTIQTAVLIETLAALGADIRWVSCNIYSTQDHAAAAIAAAGIPVFAVKGETLTEYWDYTAKLFDWHGGGTPNMILDDGGDATMLVHAGYRAEQGDTAFLDKPGSEEEEIFYALVKRLLKEKPKGWFAEIAKNIKGVSEETTTGVHRLYEMANKGTLLFPAINVNDSVTKSKFDNLYGCRESLVDGIRRGTDVMLSGKVAMVAGFGDVGKGSAASLRQAGCRVMVSEVDPICALQAAMEGYEVVTMEDAAPRADIFVTATGNKDIITIEHMRAMKDRAIVCNIGHFDNEIQIASLRNLKWTNIKPQVDEIEFPDKHRIIMLSEGRLVNLGNAMGHPSFVMSASFTNQTLAQIELFANNKDSKYAKKVYVLPKTLDEKVARLHLAKIGVKLTELRKDQADYIGVKQEGPYKSDHYRY | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N | 9 | 5.045757 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -0.93616 |
SVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKK | CC[NH+]([C@@H]1CC[N@H+](CC1)Cc1cc(I)cc(c1O)I)CC | 105 | 3.978811 | CC[NH+](CC)C1CC[NH+](Cc2cc(I)cc(I)c2O)CC1 | -1.620157 |
ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPPYTDGAKLVEPEWFKWSQQKRNEEAKKLLAEAGFTADKPLTFDLLYNTSDLHKKLAIAVASIWKKNLGVNVNLENQEWKTFLDTRHQGTFDVARAGWCADYNEPTSFLNTMLSDSSNNTAHYKSPAFDKLIADTLKVADDTQRSELYAKAEQQLDKDSAIVPVYYYVNARLVKPWVGGYTGKDPLDNIYVKNLYIIKH | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CCC)[NH3+] | 0.015 | 7.823909 | CCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O | 0.844854 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGEQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMK | CO[C@H]1C[N@H+](C[C@@H]1NC(=O)c1ccc(s1)Cl)CC(=O)Nc1ccc(cc1F)n1ccccc1=O | 0.003 | 8.522879 | CO[C@H]1C[N@@H+](CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1 | 1.292949 |
TMSEIDRIAQNIIKSHLETCQYTMEELHQLAWQTHTYEEIKAYQSKSREALWQQCAIQITHAIQYVVEFAKRITGFMELCQNDQILLLKSGCLEVVLVRMCRAFNPLNNTVLFEGKYGGMQMFKALGSDDLVNEAFDFAKNLCSLQLTEEEIALFSSAVLISPDRAWLLEPRKVQKLQEKIYFALQHVIQKNHLDDETLAKLIAKIPTITAVCNLHGEKLQVFKQSHPDIVNTLFPPLYKELFN | C/C(=C\C=C\C(=C\C(=O)O)\C)/c1cc(cc(c1)C(C)(C)C)C(C)(C)C | 0.16 | 6.79588 | CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O | 0.185807 |
MASMKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVSTRGVAKAVDFIPVESLETTM | COc1ccc2c(c1)nc(c(n2)CC)O[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](CCCCCCC[C@@H]1[C@](NC2=O)(C1)C(=O)NS(=O)(=O)C1CC1)NC(=O)OC(C)(C)C | 0.0022 | 8.657578 | CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@@H]3CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1 | 1.379302 |
VRQTTKYWVHPDNITELKLIILKHLPVLVFNTNKEFEREDSAITSIYFDNENLDLYYGRLRKDEGAEAHRLRWYGGMSTDTIFVERKTHREDWTGEKSVKARFALKERHVNDFLKGKYTVDQVFAKMRKEGKKPMNEIENLEALASEIQYVMLKKKLRPVVRSFYNRTAFQLPGDARVRISLDTELTMVREDNFDGVDRTHKNWRRTDIGVDWPFKQLDDKDICRFPYAVLEVKLQTQLGQEPPEWVRELVGSHLVEPVPKFSKFIHGVATLLNDKVDSIPFWLPQ | OP(=O)(N[P@@](=O)(OP(=O)(O)O)O)O | 0.33 | 6.481486 | O=P(O)(O)N[P@](=O)(O)OP(=O)(O)O | -0.015744 |
TVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADAGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDAGAASLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRNLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPAEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYR | N#Cc1cc(Cl)c(c(c1)Cl)C(=O)Nc1ccnc(c1)NC(=O)[C@H]1C[C@H]1F | 0.0014 | 8.853872 | N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1 | 1.505142 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF | COC(=O)N[C@@H](C(C)(C)C)C(=O)N[N@@H+](Cc1ccc(cc1)c1ccccn1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O | 0.004 | 8.39794 | COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[N@H+](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C | 1.212854 |
MLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | OC[C@H]1O[C@H](Sc2ccc(c(c2)Cl)Cl)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1cc(F)c(c(c1)F)F)O | 0.037 | 7.431798 | OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O | 0.593481 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Fc1ccc(c(c1)C1=NC2=CC=C(CC2=N1)C(=N)N)O | 10 | 5 | N=C(N)C1=CC=C2N=C(c3cc(F)ccc3O)N=C2C1 | -0.965494 |
SSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQT | Oc1ccccc1 | 82 | 4.086186 | Oc1ccccc1 | -1.551321 |
NDTSEVMLLDTGWEFSQSGTEKWMPATVPGTVHQDLISHELLPNPFYGMNEKKIQWVENEDWEYRTSFIVSEEQLNRDGIQLIFEGLDTYADVYLNGSLLLKADNMFVGYTLPVKSVLRKGENHLYIYFHSPIRQTLPQYASNGFNYPADNDHHEKHLSVFSRKAPYSYGWDWGIRMVTSGVWRPVTLRFYDIATISDYYVRQLSLTDENARLSNELIVNQIVPQKIPAEVRVNVSLNGTTVTEVKQQVTLQPGINHITLPAEVTNPVRWMPNGWGTPTLYDFSAQIACGRIVAEQSHRIGLRTIRVVNEKDKDGESFYFEVNGIPMFAKGANYIPQDALLPNVTTERYQTLFRDMKEANMNMVRIWGGGTYENNLFYDLADENGILVWQDFMFACTPYPSDPTFLKRVEAEAVYNIRRLRNHASLAMWCGNNEILEALKYWGFEKKFTPEVYQGLMHGYDKLFRELLPSTVKEFDSDRFYVHSSPYLANWGRPESWGTGDSHNWGVWYGKKPFESLDTDLPRFMSEFGFQSFPEMKTIAAFAAPEDYQIESEVMNAHQKSSIGNSLIRTYMERDYIIPESFEDFVYVGLVLQGQGMRHGLEAHRRNRPYCMGTLYWQLNDSWPVVSWSSIDYYGNWKALHYQAKRAFAPVLINPIQQNDSLSVYLISDRLDTMEQMTLEMKVVDFDGKTLGKKIQVHSLEVPANTSKCVYRAKLDGWLTPEDCRRSFLKLILKDKSGHQVAESVHFFRKTKDLQLPPTSVSYQMKQTDGKCELTLFSSMLAKDIFIETPLQGARYSDNFFDLLPGERKKVIITSPRIKKGELPVNIKHIRETYK | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](c2n1ccn2)O | 1.4 | 5.853872 | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21 | -0.418095 |
DCGLRPLFEKKSLEDKTERELLESYI | O=C(Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1=O)(F)F)NCc1ccccc1F | 0.0023 | 8.638272 | O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1F | 1.366926 |
PKLLYTSANFLGIPTNRGQPKIGTYQGPELIRKSNFFQLVAEDGIQLTDCGDIIPVELNEAEDPQRFGMKWSRSFSLTTLRIAERVEELMKQSNKSTPLVIVGGDHSMATGTILGHAEAKPDLCVLWIDAHGDINTPLNSASGNMHGMPLSFLVKELQDQIPWLDDFEGIKPCLNASNIAYIGLRDLDAHETHDIRKHGIAYFTMLDVDRMGIEAVIKEALLAVNPRLEKAIHLSFDIDALDPLVAPSTGTAVPGGLTLREGLRICEEVSATGKLSVVELAELNPLLGSQEDVLKTQSSAVHILRACLGHCRSGHLPFKVRNLTDQGIMSRAAHMQ | ONC(=N)NCC[C@@H](C(=O)O)[NH3+] | 0.36 | 6.443697 | N=C(NO)NCC[C@H]([NH3+])C(=O)O | -0.03997 |
YFSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTKSPNSGQSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHRK | Cc1noc2c1-c1ccc(cc1)CNS(=O)(=O)CCCc1cc(OC2)ccc1 | 0.05 | 7.30103 | Cc1noc2c1-c1ccc(cc1)CNS(=O)(=O)CCCc1cccc(c1)OC2 | 0.509648 |
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH | OCCC1=C[C@](O)(C[C@H]([C@@H]1O)O)C(=O)O | 15 | 4.823909 | O=C(O)[C@]1(O)C=C(CCO)[C@@H](O)[C@H](O)C1 | -1.078382 |
GCALPSTYKWTSTGPLASPKSGLVALRDYSHVIYNGQHLVYGSTANTAGSYGSMNFGLFSDWSEMSSASQNTMSTGAVAPTIFYFAPKSVWILAYQWGPYAFSYRTSTDPSNANGWSSPQPLFTGTISGSSTGVIDQTVIGDSENMYLFFAGDNGHIYRASMPIGDFPGSFGSASTIVLSDSTNNLFEAVEVYTVEGQNQYLMIVEAIGANGRYFRSFTASSLGGTWTAQASTESNPFAGKANSGATWTNDISSGDLVRTNPDQTQTIDACNLQFLYQGRSTSSGGDYNLLPYQPGLLTLA | OC[C@@H]1[NH2+]C[C@@H]([C@H]1O)O | 24 | 4.619789 | OC[C@@H]1[NH2+]C[C@H](O)[C@H]1O | -1.209239 |
HHHHSSGLVPRGSHMSQPSILPKPVSYTVGSGQFVLTKNASIFVAGNNVGETDELFNIGQALAKKLNASTGYTISVVKSNQPTAGSIYLTTVGGNAALGNEGYDLITTSNQVTLTANKPEGVFRGNQTLLQLLPAGIEKNTVVSGVQWVIPHSNISDKPEYEYRGLMLDVARHFFTVDEVKRQIDLASQYKINKFHMHLSDDQGWRIEIKSWPDLIEIGSKGQVGGGPGGYYTQEQFKDIVSYAAERYIEVIPEIDMPGHTNAALASYGELNPDGKRKAMRTDTAVGYSTLMPRAEITYQFVEDVISELAAISPSPYIHLGGDESNATSAADYDYFFGRVTAIANSYGKKVVGWDPSDTSSGATSDSVLQNWTCSASTGTAAKAKGMKVIVSPANAYLDMKYYSDSPIGLQWRGFVNTNRAYNWDPTDCIKGANIYGVESTLWTETFVTQDHLDYMLYPKLLSNAEVGWTARGDRNWDDFKERLIEHTPRLQNKGIKFFADPIV | OC[C@H]1O[C@H]([NH2+]OC(=O)Nc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C | 0.014 | 7.853872 | CC(=O)N[C@H]1[C@@H]([NH2+]OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 0.864063 |
AALKDQLIVNLLKEEQVPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLKTPKIVSSKDYSVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPQCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGVNVAGVSLKSLNPQLGTDADKEQWKDVHKQVVDSAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPISTMIKGLYGIKEDVFLSVPCILGQNGISDVVKVTLTPDEEARLKKSADTLWGIQKELQF | C=CCSc1nc2c(s1)cc(cc2)NC(=O)CCC(=O)O | 130 | 3.886057 | C=CCSc1nc2ccc(NC(=O)CCC(=O)O)cc2s1 | -1.679619 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | CCC1=C(C(=O)C)C(=N[C@@H]1C(=O)n1ccc2c1cc(cc2)S(=O)(=O)NC)C | 7.4 | 5.130768 | CCC1=C(C(C)=O)C(C)=N[C@@H]1C(=O)n1ccc2ccc(S(=O)(=O)NC)cc21 | -0.881661 |
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDL | OC(=O)COc1c(Br)c(sc1C(=O)O)c1cccc(c1)NCc1ccccc1 | 0.47 | 6.327902 | O=C(O)COc1c(C(=O)O)sc(-c2cccc(NCc3ccccc3)c2)c1Br | -0.114204 |
RGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNLNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKLDDLPKEKLKELIFEETARFQ | O=C([C@@H]1CC[N@H+](C1)CC(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C)Nc1ccc(c(c1)Cl)O | 0.05 | 7.30103 | CC(=O)c1ccc(N2CCN(C(=O)C[N@@H+]3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1 | 0.509648 |
VKFQVGDLVWSKVGTYPWWPCMVSSDPQLEVHTKINTRGAREYHVQFFSNQPERAWVHEKRVREYKGHKQYEELLAEKIRKPRPQRERAQWDIGIAHAEKALKMTREERIEQYTFIYIDKQ | O=C1CC(=C(NN1C1CC[NH2+]CC1)c1ccncc1)C | 47 | 4.327902 | CC1=C(c2ccncc2)NN(C2CC[NH2+]CC2)C(=O)C1 | -1.396362 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCCNC1=O)C(C)C)O)Cc1ccccc1)COc1c(C)cccc1C | 0.000031 | 10.508638 | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O | 2.565978 |
GPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG | OCCN(S(=O)(=O)c1ccc(cc1)c1ccccc1)CC(=O)NO | 0.031 | 7.508638 | O=C(CN(CCO)S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO | 0.642741 |
EDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAK | OCCNc1ncnc2c1[C@@H](c1ccccc1)C(=N2)c1ccccc1 | 1.3 | 5.886056 | OCCNc1ncnc2c1[C@@H](c1ccccc1)C(c1ccccc1)=N2 | -0.397462 |
NWLGGLSRAAFPKRFVFGTVTSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNQPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH | 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]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O | 52 | 4.283997 | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -1.424508 |
VVLQRRDWENPGVTQLNRLAAHPPFASWRNSEEARTDRPSQQLRSLNGEWRFAWFPAPEAVPESWLECDLPEADTVVVPSNWQMHGYDAPIYTNVTYPITVNPPFVPTENPTGCYSLTFNVDESWLQEGQTRIIFDGVNSAFHLWCNGRWVGYGQDSRLPSEFDLSAFLRAGENRLAVMVLRWSDGSYLEDQDMWRMSGIFRDVSLLHKPTTQISDFHVATRFNDDFSRAVLEAEVQMCGELRDYLRVTVSLWQGETQVASGTAPFGGEIIDERGGYADRVTLRLNVENPKLWSAEIPNLYRAVVELHTADGTLIEAEACDVGFREVRIENGLLLLNGKPLLIRGVNRHEHHPLHGQVMDEQTMVQDILLMKQNNFNAVRCSHYPNHPLWYTLCDRYGLYVVDEANIETHGMVPMNRLTDDPRWLPAMSERVTRMVQRDRNHPSVIIWSLGNESGHGANHDALYRWIKSVDPSRPVQYEGGGADTTATDIICPMYARVDEDQPFPAVPKWSIKKWLSLPGETRPLILCEYAHAMGNSLGGFAKYWQAFRQYPRLQGGFVWDWVDQSLIKYDENGNPWSAYGGDFGDTPNDRQFCMNGLVFADRTPHPALTEAKHQQQFFQFRLSGQTIEVTSEYLFRHSDNELLHWMVALDGKPLASGEVPLDVAPQGKQLIELPELPQPESAGQLWLTVRVVQPNATAWSEAGHISAWQQWRLAENLSVTLPAASHAIPHLTTSEMDFCIELGNKRWQFNRQSGFLSQMWIGDKKQLLTPLRDQFTRAPLDNDIGVTEATRIDPNAWVERWKAAGHYQAEAALLQCTADTLADAVLITTAHAWQHQGKTLFISRKTYRIDGSGQMAITVDVEVASDTPHPARIGLNCQLAQVAERVNWLGLGPQENYPDRLTAACFDRWDLPLSDMYTPYVFPSENGLRCGTRELNYGPHQWRGDFQFNISRYSQQQLMETSHRHLLHAEEGTWLNIDGFHMGIGGDDSWSPSVSAEFQLSAGRYHYQLVWCQK | OC[C@H]1OC(=O)[C@@H]([C@H]([C@H]1O)O)O | 4,300 | 2.366532 | O=C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | -2.653755 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | Fc1ccc(cc1)c1ncn(c1c1ccnc(n1)Nc1cc(C)cc(c1)C)C1CC[NH2+]CC1 | 1.2 | 5.920819 | Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CC[NH2+]CC3)n2)c1 | -0.375176 |
ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPPYTDGAKLVEPEWFKWSQQKRNEEAKKLLAEAGFTADKPLTFDLLYNTSDLHKKLAIAVASIWKKNLGVNVNLENQEWKTFLDTRHQGTFDVARAGWCADYNEPTSFLNTMLSDSSNNTAHYKSPAFDKLIADTLKVADDTQRSELYAKAEQQLDKDSAIVPVYYYVNARLVKPWVGGYTGKDPLDNIYVKNLYIIKH | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CCC[NH3+])[NH3+] | 29 | 4.537602 | [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O | -1.261927 |
RTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYL | O/N=C(/NCC[C@@H](C(=O)O)[NH3+])\N | 0.04751 | 7.323215 | N/C(=N\O)NCC[C@H]([NH3+])C(=O)O | 0.52387 |
FKGLDSKTFLSEHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHALDSENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYPQCIMCVNYVLSEIE | Fc1cc(cc(c1)Cl)Nc1ccc2c(c1N(=O)=O)non2 | 0.081 | 7.091515 | O=[N+]([O-])c1c(Nc2cc(F)cc(Cl)c2)ccc2nonc12 | 0.375332 |
NTPEKEMENLGGLLKIVKNLFPDSEEQLLSEYFLELDPNKKCARQSVEYSDINQWDTLTDKIIINLCNSKNSTSQEWGKVYSLHRKLNKNEISLNDAIRESGKCKIKSAEMLFFSNAMLMYAYLNIGEFGLMKSTSKLLEFDDLPEGFIKESFKSRVSMLEANISLNENSLLEARQHSNRAIENSNVNRICFFAYLTIGNTLIFEDYDEAKKAYIKGQKYAKNPVHQEMLDGALCFLSNIWKKENQWVNYNSDNIKYLQLRAFYYINQGNIEEATEILDELSSRDQDENELGFYYYYKGLISQDKTDYAKSIRYFKKSDDKYFIQLPLLQLERMG | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)C)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])C)C | 0.0024 | 8.619789 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)O | 1.355076 |
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.