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 |
|---|---|---|---|---|---|
AAMALFDYNATGDTEFDSPAKQGWMQDNTNNGSGVLTNADGMPAWLVQGIGGRAQWTYSLSTNQHAQASSFGWRMTTEMKVLSGGMITNYYANGTQRVLPIISLDSSGNLVVEFEGQTGRTVLATGTAATEYHKFELVFLPGSNPSASFYFDGKLIRDNIQPTASKQNMIVWGNGSSNTDGVAAYRDIKFEIQGD | 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)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 | 18 | 4.744728 | CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -1.129144 |
EASRLGPVFDSCRANNRAALIGYLPTGYPDVPASVAAMTALVESGCDIIEVGVPYSDPGMDGPTIARATEAALRGGVRVRDTLAAVEAISIAGGRAVVMTYWNPVLRYGVDAFARDLAAAGGLGLITPDLIPDEAQQWLAASEEHRLDRIFLVAPSSTPERLAATVEASRGFVYAASSQAAPELVGRVKAVSDIPVGVGLGVRSRAQAAQIAQYADGVIVGSALVTALTEGLPRLRALTGELAAGVRLG | OC[C@@H]1[NH2+][C@H]([C@@H]1c1ccc(cc1)c1ccccc1F)C#N | 0.132 | 6.879426 | N#C[C@@H]1[NH2+][C@@H](CO)[C@H]1c1ccc(-c2ccccc2F)cc1 | 0.239367 |
LRVGNRYRLGRKIGSGGDIYLGTDIAAGEEVAIKLECVKPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNM | COc1ccc(cc1)c1cc(n2c1C[N@H+]1C[C@@H]([C@@H]([C@H]1C2)O)O)C(=O)Nc1nccc(c1)c1c(onc1c1ccc(cc1)F)C(C)C | 0.011 | 7.958607 | COc1ccc(-c2cc(C(=O)Nc3cc(-c4c(-c5ccc(F)cc5)noc4C(C)C)ccn3)n3c2C[N@H+]2C[C@H](O)[C@H](O)[C@H]2C3)cc1 | 0.931207 |
MKVGIDAGGTLIKIVQEQDNQRTFKTELTKNIDQVVEWLNQQQIEKLCLTGGNAGVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTGTSLHYFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRNTIDLKVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVVGEVVTTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYYVENGAFSGAIGALYLE | CCCCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(O)O)(C)C)O | 4.8 | 5.318759 | CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)O | -0.761144 |
SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | NC(=O)c1ccc(cc1)c1ccc(cc1)c1cc(NCc2cccnc2)n2c(n1)c(Br)cn2 | 0.037 | 7.431798 | NC(=O)c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(Br)c4n3)cc2)cc1 | 0.593481 |
GRLRVVVLGSTGSIGTQALQVIADNPDRFEVVGLAAGGAHLDTLLRQRAQTGVTNIAVADEDIPYHGSDAATRLVEQTEADVVLNALVGALGLRPTLAALKTGARLALANKESLVAGGSLVLRAARPGQIVPVDSEHSALAQCLRGGTPDEVAKLVLTASGGPFRGWSAADLEHVTPEQAGAHPNTLNSASLVNKGLEVIETHLLFGIPYDRIDVVVHPQSIIHSMVTFIDGSTIAQASPPDMKLPISLALGWPRRVSGAAAACDFHTASSWEFEPLDTDVFPAVELARQAGVAGGCMTAVYNAANEEAAAAFLAGRIGFPAIVGIIADVLHAADQWAVEPATVDDVLDAQRWARERAQRAVSGM | ON(C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F)CC[C@H](P(=O)(O)O)c1ccc(c(c1)Cl)Cl | 0.09 | 7.045757 | O=C(c1ccccc1Nc1cccc(C(F)(F)F)c1)N(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)P(=O)(O)O | 0.345998 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE | O=C1N[C@H](Nc2c1cccc2)c1ccc(cc1)C(C)(C)C | 0.15 | 6.823909 | CC(C)(C)c1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1 | 0.203776 |
PARICRDIELFHFDIGPFENMWPGIFVYMIHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNNGLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLHNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKRDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLNQWEKVIR | COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)c1cccs1 | 0.035 | 7.455932 | COc1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)cc1 | 0.608952 |
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICD | OC[C@H]([C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[NH+]1CCOCC1)CCc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)O)C | 1.184 | 5.926648 | CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)C[NH+]1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CO | -0.371439 |
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA | OC(=O)c1cccc2c1n(Cc1ccccc1C(F)(F)F)c1c2CCCC1 | 0.65 | 6.187087 | O=C(O)c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCC3 | -0.204478 |
RRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | COC(=O)[C@@H]1CCCN1C(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H]([C@@H](NC(=O)[C@@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](O)C)C)CCC(=O)N)Cc1ccccc1)O)CC(C)C)C)C)Cc1ccccc1 | 0.189 | 6.723538 | COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C | 0.13943 |
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTHIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKENGDVIELKYPLNCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESPGDFVLSVRTGSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIESRVRELSKLQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPPVSDYINANIIMPEKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL | COc1cccc(c1O)c1nnc2n1c1ccccc1c(=O)n2Cc1ccc(cc1Cl)C(=O)N1CCC[C@H]1C(=O)O | 18.9 | 4.723538 | COc1cccc(-c2nnc3n(Cc4ccc(C(=O)N5CCC[C@H]5C(=O)O)cc4Cl)c(=O)c4ccccc4n23)c1O | -1.142728 |
SGEADCGLRPLFEKKSLEDKTERELLESYI | OC[C@@H](NC(=O)CN1CCC[C@@H](C1=O)NS(=O)(=O)Cc1ccccc1)CCCNC(=N)N | 0.001 | 9 | N=C(N)NCCC[C@@H](CO)NC(=O)CN1CCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O | 1.598822 |
ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNRAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTRVCGNRKKPGIYTRVASYAAWIDSVLASA | [NH3+]Cc1cccc(c1)NC1=C2[C@@H](N=N1)N=CN=C2Nc1cccc(c1)O | 50 | 4.30103 | [NH3+]Cc1cccc(NC2=C3C(Nc4cccc(O)c4)=NC=N[C@@H]3N=N2)c1 | -1.413589 |
VYPKALRDEYIMSKTLGGEVKLAFERKTCKKVAIKIISKALNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILGETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVLA | COc1ccc(cc1)CNC(=O)c1ccc2c(c1)nccn2 | 3.6 | 5.443697 | COc1ccc(CNC(=O)c2ccc3nccnc3c2)cc1 | -0.681049 |
LGSMKTVFSPLHSRRHVKTELDGGLLIEPHEKPSRAETILARVKDQALGEILEPEEFGLGPVKRVHTADYVSFLETCWDEWVAAGKRGEAIPTFWVGRGMRARLPKDIDGRLGYYSLGADTSISDGTWEAARASANVALTAQKLVAEGERAAFALCRPPGHHAHADVFGGYCFFNNAAIAAQAFRDQGYGKVAVLDVDFHHGNGTQAIFYDRSDVLTISLHGDPDLVFPHFLGFEDETGEGDGEAYNLNIVFPPDTPFSIWSQGLEKACERIRTFAPDALVVALGVDTFEEDPISFFKLTSGDYLKLGKRLEQLGLPTVFTMEGGYDVDAIGVNAVNVMQGFEGKS | SCCCCC[NH2+]CCC[NH3+] | 0.2 | 6.69897 | [NH3+]CCC[NH2+]CCCCCS | 0.12368 |
SPTATVAEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEICHLLCKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGEDLFEDGGIIRRTKRKGEGYSNPNEGATVEIHLEGRCGGRMFDCRDVAFTVGEGEDHDIPIGIDKALEKMQREEQCILYLGPRYGFGEAGKPKFGIEPNAELIYEVTLKSFEKAKESWEMDTKEKLEQAAIVKEKGTVYFKGGKYMQAVIQYGKIVSWLEMEYGLSEKESKASESFLLAAFLNLAMCYLKLREYTKAVECCDKALGLDSANEKGLYRRGEAQLLMNEFESAKGDFEKVLEVNPQNKAARLQISMCQKKAKEHNERDRRIYANMFKKFAEQDAKEEA | 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)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC(=O)O)[NH3+])CO)CCCNC(=N)N | 70 | 4.154902 | CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)O)[C@@H](C)O)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 | -1.507268 |
QEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTI | O=CN1CCc2c([C@@H]1CCC1=C3C=CC=C[C@H]3N=C1)cc(c(c2)OC)OC | 0.27 | 6.568636 | COc1cc2c(cc1OC)[C@H](CCC1=C3C=CC=C[C@H]3N=C1)N(C=O)CC2 | 0.040126 |
MDQREILQKFLDEAQSKKITKEEFANEFLKLKRQSTKYKADKTYPTTVAEKPKNIKKNRYKDILPYDYSRVELSLITDEDSSYINANFIKGVYGPKAYIATQGPLSTTLLDFWRMIWEYSVLIIVMACMEYEMGKKKCERYWAEPGEMQLEFGPFSVSCEAEKRKSDYIIRTLKVKFNSETRTIYQFHYKNWPDHDVPSSIDPILELIWDVRCYQEDDSVPICIHCSAGCGRTGVICAIDYTWMLLKDGIIPENFSVFSLIREMRTQRPSLVQTQEQYELVYNAVLELFKRQMDVIRDKHSG | O=C(NC1CC1)COc1ccc(cc1)c1oc2c(c1C#Cc1cccc(c1)Cl)cc(c(c2)O)C(=O)O | 0.259 | 6.5867 | O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1 | 0.051706 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | C[NH2+][C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3C[NH2+][C@H]1O | 0.007 | 8.154902 | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)[C@H](O)[NH2+]C4 | 1.057047 |
AADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENK | N#C[C@H]1C=CC2=NC=C(C2=C1)CCCC[N@@H+]1CC[C@H](CC1)NC(=O)C1=C2N=CC(=C2C=CC1)C#N | 0.4 | 6.39794 | N#CC1=C2C=CCC(C(=O)NC3CC[NH+](CCCCC4=CN=C5C=C[C@H](C#N)C=C45)CC3)=C2N=C1 | -0.069304 |
KKILLPEPSIRSVMQKYLEDRGEVTFEKIFSQKLGYLLFRDFCLNHLEEARPLVEFYEEIKKYEKLETEEERVARSREIFDSYIMFSKSATEHVQGHLGKKQVPPDLFQPYIEEICQNLRGDVFQKFIESDKFTRFCQWKNVELNIHLTMNDFSVHRIIGRGGFGEVYGCRKADTGKMYAMKCLDKKRIKMKQGETLALNERIMLSLVSTGDCPFIVCMSYAFHTPDKLSFILDLMNGGDLHYHLSQHGVFSEADMRFYAAEIILGLEHMHNRFVVYRDLKPANILLDEHGHVRISDLGLACDFSKKKPHASVGTHGYMAPEVLQKGVAYDSSADWFSLGCMLFKLLRGHSPFRQHKTKDKHEIDRMTLTMAVELPDSFSPELRSLLEGLLQRDVNRRLGCLGRGAQEVKESPFFRSLDWQMVFLQKYPPPLIPPRGEVNAADAFDSDQELYRNFPLTISERWQQEVAETVFDTINAETDRLEARKKAKNKQLGHEEDYALGKDCIMHGYMSKMGNPFLTQWQRRYFYLFPNRLEWRGEGEAPQSLLTMEEIQSVEETQIKERKCLLLKIRGGKQFILQCDSDPELVQWKKELRDAYREAQQLVQRVPKMKNK | O=C(c1cc(ccc1F)[C@@H]1CC[NH2+]C[C@H]1COc1ccc2c(c1)OCO2)NCc1ccccn1 | 0.61 | 6.21467 | O=C(NCc1ccccn1)c1cc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)ccc1F | -0.186794 |
IDGFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGFERVEGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLGKDVRFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKTFVTIPAIPYEQLEELDDEGQVRFVLDAVSQVQIPAGIIEHQRTSYLDNRAIDTAQIQPYDGHVTLYMADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEHIQAIDEPIIAKVGEHMSRALGQIEADRT | CCOC(=O)c1c(oc2c1c(C[NH+](C)C)c(cc2)O)c1ccccc1 | 1.57 | 5.804101 | CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[NH+](C)C)c12 | -0.450002 |
EIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREARHAFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASAAVYTIMYSCWHEKADERPTFKILLSNILDVMDEE | O[C@H]1Cc2c(-c3c(C1)n(C)c(=O)c(c3)Nc1ccc(cn1)C(=O)N1CCOCC1)cccc2n1ncc2c(c1=O)c(F)cc(c2)C(C)(C)C | 0.001 | 9 | Cn1c2c(cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c1=O)-c1cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c1C[C@H](O)C2 | 1.598822 |
MRVIFSEDHKLRNAKTELYGGELVPPFEAPFRAEWILAAVKEAGFDDVVAPARHGLETVLKVHDAGYLNFLETAWDRWKAAGYKGEAIATSFPVRRTSPRIPTDIEGQIGYYCNAAETAISPGTWEAALSSMASAIDGADLIAAGHKAAFSLCRPPGHHAGIDMFGGYCFINNAAVAAQRLLDKGAKKIAILDVDFHHGNGTQDIFYERGDVFFASLHGDPAEAFPHFLGYAEETGKGAGAGTTANYPMGRGTPYSVWGEALTDSLKRIAAFGAEAIVVSLGVDTFEQDPISFFKLTSPDYITMGRTIAASGVPLLVVMEGGYGVPEIGLNVANVLKGVAG | [NH3+]CCCCCCC(=O)NO | 0.068 | 7.167491 | [NH3+]CCCCCCC(=O)NO | 0.424039 |
ERAGPVTWVMMIACVVVFIAMQILGDQEVMLWLAWPFDPTLKFEFWRYFTHALMHFSLMHILFNLLWWWYLGGAVEKRLGSGKLIVITLISALLSGYVQQKFSGPWFGGLSGVVYALMGYVWLRGERDPQSGIYLQRGLIIFALIWIVAGWFDLFGMSMANGAHIAGLAVGLAMAFVDSLNA | CSCC[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)C)CCCNC(=N)N | 113 | 3.946922 | CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](C)C(=O)O | -1.6406 |
GPLHMIDYKEIEVEEVVGRGAFGVVCKAKWRAKDVAIKQIESESERKAFIVELRQLSRVNHPNIVKLYGACLNPVCLVMEYAEGGSLYNVLHGAEPLPYYTAAHAMSWCLQCSQGVAYLHSMQPKALIHRDLKPPNLLLVAGGTVLKICDFGTAGSAAWMAPEVFEGSNYSEKCDVFSWGIILWEVITRRKPFDEIGGPAFRIMWAVHNGTRPPLIKNLPKPIESLMTRCWSKDPSQRPSMEEIVKIMTHLMRYFPGADEPLQYPCQHSLPPGEDGRVEPYVDFAEFYRLWSVDHG | C[NH+]1CCN(CC1)C(=O)c1ccc(c(c1)c1ccccc1)NC(=O)c1csc2c1nc[nH]c2=O | 0.0023 | 8.638272 | C[NH+]1CCN(C(=O)c2ccc(NC(=O)c3csc4c(=O)[nH]cnc34)c(-c3ccccc3)c2)CC1 | 1.366926 |
MKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTAWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANSHGGVCPKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGLAECAPNEDQGGKYVMYPIAVSGDHENNKMFSQCSKQSIYKTIESKAQECFQERS | C#CCOc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)O)CC1=C2C=C(C)CC=C2N=C1 | 0.14 | 6.853872 | C#CCOc1ccc(S(=O)(=O)N[C@H](CC2=C3C=C(C)CC=C3N=C2)C(=O)O)cc1 | 0.222984 |
MTPASYNLAVRRAAPAVVNVYNRGLNTNSHNQLEIRTLGSGVIMDQRGYIITNKHVINDADQIIVALQDGRVFEALLVGSDSLTDLAVLKINATGGLPTIPINARRVPHIGDVVLAIGNPYNLGQTITQGIISATGRIGLNPTGRQNFLQTDASINHGNSGGALVNSLGELMGINTLSFDKSNDGETPEGIGFAIPFQLATKIMDKLIRDGRVIRGYIVVNDGPAANAGDLIISVDNKPASALETMDQVAEIRPGSVIPVVVTLQVTIQEYP | NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+] | 4 | 5.39794 | NC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | -0.710383 |
LRVGNRYRLGRKIGSGGDIYLGTDIAAGEEVAIKLECQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNML | Fc1ccc(cc1)c1nn(cc1c1ccnc(c1)[C@H]1COCC[NH2+]1)C | 0.0066 | 8.180456 | Cn1cc(-c2ccnc([C@H]3COCC[NH2+]3)c2)c(-c2ccc(F)cc2)n1 | 1.073429 |
NVAHGLAWSYYIGYLRLILPGLRARIQAYNQRHGIGNHRLHILFPLDCGVPDDLSVADPNIRFLHELPQQSADRAGIKGRVYTNSIYELLENGQPAGVCVLEYATPLQTLFAMSQDGRAGFSREDRLEQAKLFCRTLEDILADAPEAQNNCRLIVYQEPFSLSQEILRHLRQEER | O[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3O[P@](=O)(OC[C@H]2O[C@H]1n1cnc2c1ncnc2N)O)O)n1cnc2c1ncnc2N | 5.67 | 5.246417 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@@H]3[C@@H](CO[P@](=O)(O)O[C@H]2[C@H]1O)O[C@@H](n1cnc2c(N)ncnc21)[C@@H]3O | -0.807521 |
CPLMVKILDAVKGTPAGSVALKVSQKTADGGWTQIATGVTDATGEIHNLITEQQFPAGVYRVEFDTKAYWTNQGSTPFHEVAEVVFDAHPEGHRHYTLALLLSPFSYTTTAVVS | OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F | 2.16 | 5.665546 | O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | -0.538826 |
LRPIATPYPVKEWLQPKRYKAHLMGTTYVYDFPELFRQASSSQWKNFSADVKLTDDFFISNELIEDENGELTEVEREPGANAIGMVAFKITVKTPEYPRGRQFVVVANDITFKIGSFGPQEDEFFNKVTEYARKRGIPRIYLAANSGARIGMAEEIVPLFQVAWNDAANPDKGFQYLYLTSEGMETLKKFDKENSVLTERTVINGEERFVIKTIIGSEDGLGVECLRGSGLIAGATSRAYHDIFTITLVTCRSVGIGAYLVRLGQRAIQVEGQPIILTGASALNKVLGREVYTSNLQLGGTQIMYNNGVSHLTAVDDLAGVEKIVEWMSYVPAKRNMPVPILETKDTWDRPVDFTPTNDETYDVRWMIEGRETESGFEYGLFDKGSFFETLSGWAKGVVVGRARLGGIPLGVIGVETRTVENLIPADPANPNSAETLIQQAGQVWFPNSAFKTAQAINDFNNGEQLPMMILANWRGFSGGQRDMFNEVLKYGSFIVDALVDYKQPIIIYIPPTGELRGGSWVVVDPTINADQMEMYADVNARAGVLEPEGTVEIKFRREKLLDTMNRLDDKYRELRSQLSNKQLADRERELLPIYGQISLQFADLHDRSSRMVAKGVISKELEWTEARRFFFWRLRRRLNEEYLIKRLSHQVGEASRLEKIARIRSWYPASVDHEDDRQVATWIEENYKTLDDKLKGL | O=C(c1ccc2c(c1)c[nH]n2)N1CCC2(CC1)CC(=O)c1c(C2)cnn1C(C)C | 0.062 | 7.207608 | CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4n[nH]cc4c3)CC1)C2 | 0.449757 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | Oc1cccc(c1)Nc1nccc(n1)c1sc(nc1C)C | 0.06 | 7.221849 | Cc1nc(C)c(-c2ccnc(Nc3cccc(O)c3)n2)s1 | 0.458886 |
EIPLKYGATNEGKRQDPAMQKFRDNRLGAFIHWGLYAIPGGEWNGKVYGGAAEWLKSWAKVPADEWLKLMDQWNPTKFDAKKWAKMAKEMGTKYVKITTKHHEGFCLWPSKYTKYTVANTPYKRDILGELVKAYNDEGIDVHFYFSVMDWSNPDYRYDIKSKEDSIAFSRFLEFTDNQLKELATRYPTVKDFWFDGTWDASVKKNGWWTAHAEQMLKELVPGVAINSRLRADDKGKRHFDSNGRLMGDYESGYERRLPDPVKDLKVTQWDWEACMTIPENQWGYHKDWSLSYVKTPIEVIDRIVHAVSMGGNMVVNFGPQADGDFRPEEKAMATAIGKWMNRYGKAVYACDYAGFEKQDWGYYTRGKNDEVYMVVFNQPYSERLIVKTPKGITVEKATLLTTGEDITVVETTRNEYNVSVPKKNPGEPYVIQLKVRAA | COc1ccc(cc1)[C@@H]1[NH2+][C@H]([C@H]([C@H]1O)O)C | 3.5 | 5.455932 | COc1ccc([C@@H]2[NH2+][C@@H](C)[C@@H](O)[C@H]2O)cc1 | -0.673205 |
MIDFGNFYSLIAKNHLSHWLETLPAQIANWQREQQHGLFKQWSNAVEFLPEIKPYRLDLLHSVTAESEEPLSAGQIKRIETLMRNLMPWRKGPFSLYGVNIDTEWRSDWKWDRVLPHLSDLTGRTILDVGCGSGYHMWRMIGAGAHLAVGIDPTQLFLCQFEAVRKLLGNDQRAHLLPLGIEQLPALKAFDTVFSMGVLYHRRSPLEHLWQLKDQLVNEGELVLETLVIDGDENTVLVPGDRYAQMRNVYFIPSALALKNWLKKCGFVDIRIADVSVTTTEEQRRTEWMVTESLADFLDPHDPGKTVEGYPAPKRAVLIARKP | OC(=O)C[S@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=N)CC[C@@H](C(=O)O)[NH3+] | 0.4 | 6.39794 | N=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](C[S@H](CC[C@H]([NH3+])C(=O)O)CC(=O)O)[C@@H](O)[C@H]1O | -0.069304 |
SELSFNYPNFQSVEDITFQGGASPRNETLQLTPTDSNGIPIRQRAGHAVYSQPFQLRDTSFYTTFTFVIRTTSNSPADGFAIFIAPPDFPVKRYGGYLGLFEPNTATNTSANKVVAVEFDTWVNTEWKEPRYRHIGIDVNSIVSVRVTRWQDKDVFSRSIATAHVGYDGISKILTAFVTYPDGGNYVLSHVVDLAEIFPGDVRIGFSGATGQYETQYIHSWSFSSTSTN | OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O | 0.00087 | 9.060481 | CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O | 1.637595 |
CNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSD | N#Cc1ccc(cc1)C(=O)N[C@H]1C[C@@H]1c1ccccc1 | 0.565 | 6.247952 | N#Cc1ccc(C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1 | -0.165458 |
STPGAQQVLFRTGIAAVNSTNHLRVYFQDVYGSIRESLYEGSWANGTEKNVIGNAKLGSPVAATSKELKHIRVYTLTEGNTLQEFAYDSGTGWYNGGLGGAKFQVAPYSCIAAVFLAGTDALQLRIYAQKPDNTIQEYMWNGDGWKEGTNLGGALPGTGIGATSFRYTDYNGPSIRIWFQTDDLKLVQRAYDPHKGWYPDLVTIFDRAPPRTAIAATSFGAGNSSIYMRIYFVNSDNTIWQVCWDHGKGYHDKGTITPVIQGSEVAIISWGSFANNGPDLRLYFQNGTYISAVSEWVWNRAHGSQLGRSALPPA | OC[C@@H]1O[C@H](O)[C@H]([C@@H]([C@@H]1O)O)O | 775 | 3.110698 | OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O | -2.176685 |
VAFTVDQMRSLMDKVTNVRNMSVIAHVDHGKSTLTDSLVQRAGIISAGITIKSTAISLYSEMSDEDVKEIKQKTDGNSFLINLIDSPGHVDFSSEVTAALRVTDGALVVVDTIEGVCVQTETVLRQALGERIKPVVVINKVDRALLELQVSKEDLYQTFARTVESVNVIVSTYADEVLGDVQVYPARGTVAFGSGLHGWAFTIRQFATRYAKKFGVDKAKMMDRLWGDSFFNPKTKKWTNKDTDAEGKPLERAFNMFILDPIFRLFTAIMNFKKDEIPVLLEKLEIVLKGDEKDLEGKALLKVVMRKFLPAADALLEMIVLHLPSPVTAQAYRAEQLYEGPADDANCIAIKNCDPKADLMLYVSKMVPTSDKGRFYAFGRVFAGTVKSGQKVRIQGPNYVPGKKDDLFIKAIQRVVLMMGRFVEPIDDCPAGNIIGLVGIDQFLLKTGTLTTSETAHNMKVMKFSVSPVVQVAVEVKNANDLPKLVEGLKRLSKSDPCVLTYMSESGEHIVAGTGELHLEICLQDLEHDHAGVPLKISPPVVAYRETVESESSQTALSKSPNKHNRIYLKAEPIDEEVSLAIENGIINPRDDFKARARIMADDYGWDVTDARKIWCFGPDGNGPNLVIDQTKAVQYLHEIKDSVVAAFQWATKEGPIFGEEMRSVRVNILDVTLHADAIRGGGQIIPTMRRATYAGFLLADPKIQEPVFLVEIQCPEQAVGGIYSVLNKKRGQVVSEEQRPGTPLFTVKAYLPVNESFGFTGELRQATGGQAFPQMVFDHWSTLGSDPLDPTSKAGEIVLAARKRHGMKEEVPGWQEYYDKL | O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CC=C(C1)C(=O)N)CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O | 80 | 4.09691 | NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1 | -1.544446 |
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS | COC(=O)c1sc(cc1N)c1cccs1 | 432 | 3.364516 | COC(=O)c1sc(-c2cccs2)cc1N | -2.013968 |
SAFITFEGPEGSGKTTVINEVYHRLVKDYDVIMTREPGGVPTGEEIRKIVLEGNDMDIRTEAMLFAASRREHLVLKVIPALKEGKVVLCDRYIDSSLAYQGYARGIGVEEVRALNEFAINGLYPDLTIYLNVSAEVGRERDQEDLKFHEKVIEGYQEIIHNESQRFKSVNADQPLENVVEDTYQTIIKYLEKI | CC(C[C@H](c1ccc(c(c1F)Oc1cccc(c1)Cl)C(=O)O)[N@@H+]1CCC[C@@H](C1)n1cc(C)c(=O)[nH]c1=O)C | 0.001 | 9 | Cc1cn([C@H]2CCC[N@@H+]([C@H](CC(C)C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O | 1.598822 |
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP | OC(=O)Cc1cc(c2nc3-c(c2)[nH]c(cc3)N)c(c(c1)c1cccc(c1)N(=O)=O)O | 0.3 | 6.522879 | Nc1ccc2nc(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc-2[nH]1 | 0.010792 |
ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARIGGAVVGTFAARVFPGNDRAWVSLTSAQTLLPRVANGSSFVTVRGSTEAAVGAAVCRSGRTTGYQCGTITAKNVTANYAEGAVRGLTQGNACMGRGDSGGSWITSAGQAQGVMSGGNVQSNGNNCGIPASQRSSLFERLQPILSQYGLSLVTG | C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](B(O)O)C(C)C)C)[NH3+] | 0.0064 | 8.19382 | CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])B(O)O | 1.081997 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQ | C1=C[C@H]2C(=NC=C2CCc2ccncc2)C=C1 | 35 | 4.455932 | C1=CC2=NC=C(CCc3ccncc3)[C@H]2C=C1 | -1.314284 |
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGETRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH | C[NH2+][C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O | 0.01 | 8 | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 0.957743 |
RIIVVALYDYEAIHHEDLSFQKGDQMVVLEESGEWWKARSLATRKEGYIPSNYVARVDSLETEEWFFKGISRKDAERQLLAPGNMLGSFMIRDSETTKGSYSLSVRDYDPRQGDTVKHYKIRTLDNGGFYISPRSTFSTLQELVDHYKKGNDGLCQKLSVPCMSSKPQKPWEKDAWEIPRESLKLEKKLGAGQFGEVWMATYNKHTKVAVKTMKPGSMSVEAFLAEANVMKTLQHDKLVKLHAVVTKEPIYIITEFMAKGSLLDFLKSDEGSKQPLPKLIDFSAQIAEGMAFIEQRNYIHRDLRAANILVSASLVCKIADFGLARVIEDNEYTAREGAKFPIKWTAPEAINFGSFTIKSDVWSFGILLMEIVTYGRIPYPGMSNPEVIRALERGYRMPRPENCPEELYNIMMRCWKNRPEERPTFEYIQSVLDDFYTATESQYEEIP | CCOC(=O)[C@@H]([NH2+][C@@H]1CC[C@H](CC1)n1cc(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1)CC(C)C | 1.323 | 5.87844 | CCOC(=O)[C@H](CC(C)C)[NH2+][C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1 | -0.402344 |
SRRTYTLTDYLKSTFRVKFYTLQWISDHEYLYKQENNILLFNAEYGNSSIFLENSTFDELGYSTNDYSVSPDRQFILFEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWITWSPVGHKLAYVWNNDIYVKNEPNLSSQRITWTGKENVIYNGVTDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRIPYPKAGAENPTVKFFVVDTRTLSPNASVTSYQIVPPASVLIGDHYLCGVTWVTEERISLQWIRRAQNYSIIDICDYDESTGRWISSVARQHIEISTTGWVGRFRPAEPHFTSDGNSFYKIISNEEGYKHICHFQTDKSNCTFITKGAWEVIGIEALTSDYLYYISNEHKGMPGGRNLYRIQLNDYTKVTCLSCELNPERCQYYSASFSNKAKYYQLRCFGPGLPLYTLHSSSSDKELRVLEDNSALDKMLQDVQMPSKKLDVINLHGTKFWYQMILPPHFDKSKKYPLLIEVYAGPCSQKVDTVFRLSWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEATRQFSKMGFVDDKRIAIWGWSYGGYVTSMVLGAGSGVFKCGIAVAPVSKWEYYDSVYTERYMGLPTPEDNLDYYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQLSKALVDAGVDFQTMWYTDEDHGIASNMAHQHIYTHMSHFLKQCFSLP | [NH3+][C@H](Cc1ccccc1F)CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N | 0.1 | 7 | NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@H]([NH3+])Cc1ccccc1F | 0.316664 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKEASTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTK | NC(=N)C1=C[C@H]2C(=NC(=N2)c2cccc(c2O)c2ccccc2)C=C1 | 0.45 | 6.346787 | N=C(N)C1=C[C@@H]2N=C(c3cccc(-c4ccccc4)c3O)N=C2C=C1 | -0.102097 |
AADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRS | CN[C@@H](NN(=O)=O)NCc1cnc(s1)Cl | 7.26 | 5.139063 | CN[C@H](NCc1cnc(Cl)s1)N[N+](=O)[O-] | -0.876343 |
SLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKK | OC(=O)[C@H]([C@@H](C(=O)O)Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 | 0.009 | 8.045757 | O=C(O)[C@@H](Cc1ccc2c(c1)OCO2)[C@H](Cc1ccc2c(c1)OCO2)C(=O)O | 0.987077 |
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTAPQLAIVTQWCEGSSLYHHLHASFEMKKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGGSILWMAPEVIRNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIEMVGRGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRILAEIEELARE | CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)C1=C2CC(=CN=C2N=C1)c1ccc(cc1)Cl)F | 0.031 | 7.508638 | CCCS(=O)(=O)Nc1ccc(F)c(C(=O)C2=C3CC(c4ccc(Cl)cc4)=CN=C3N=C2)c1F | 0.642741 |
SRAEDYEVLYTIGTRCQKIRRKSDGKILVWKELDYGSMTEAEKQMLVSEVNLLRELKHPNIVRYYDRIIDRTNTTLYIVMEYCEGGDLASVITKGTKERQYLDEEFVLRVMTQLTLALKECHRRSRDLKPANVFLDGKQNVKLGDFGVGTPYYMSPEQMNRNEKSDIWSLGCLLYELCALMPPFTAFSQKELAGKIREGKFRRIPYRYSDELNEIITRMLNLKDYHRPSVEEILENPLILEHHHHHH | CC[C@H]1C=CS[C@@H]1c1cnc(c(n1)[C@@H]1CC[C@H](CC1)C(=O)O)N | 2.1 | 5.677781 | CC[C@H]1C=CS[C@@H]1c1cnc(N)c([C@H]2CC[C@H](C(=O)O)CC2)n1 | -0.530983 |
SEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTDCCAKQEPERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYAEAKDVFLGMFLYEYARRHPDYSVVLLLRLAKTYETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFEQLGEYKFQNALLVRYTKKVPQVSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDYLSVVLNQLCVLHEKTPVSDRVTKCCTESLVNRRPCFSALEVDETYVPKEFNAETFTFHADICTLSEKERQIKKQTALVELVKHKPKATKEQLKAVMDDFAAFVEKCCKADDKETCFA | OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)[NH3+] | 2.3 | 5.638272 | [NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O | -0.556311 |
GDELYRQSLEIISRYLREQATGAKGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH | O=C(c1[nH]c2c(c1CCCOc1cc(C)c(c(c1)C)Cl)CC=CC2)NS(=O)(=O)c1ccccc1 | 0.361 | 6.442493 | Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c2CC=CC3)cc(C)c1Cl | -0.040742 |
PITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDTPLKTSATVSINNVLRAHAPFWSSLR | SCC(=O)NCCCCCn1ccc2c1cc(Cl)c(c2)Cl | 0.05 | 7.30103 | O=C(CS)NCCCCCn1ccc2cc(Cl)c(Cl)cc21 | 0.509648 |
MPGTKRFQHVIETPEPGKWELSGYEAAVPITEKSNPLTQDLDKADAENIVRLLGQCDAEIFQEEGQSTYQRLYSESILTTMVQVAGKVQEVLKEPDGGLVVLSGGGTSGRMAFLMSVSFNQLMKGLGQKPLYTYLIAGGDRSVVASREGTEDSALHGIEELKKVAAGKKRVIVIGISVGLSAPFVAGQMDCCMNNTAVFLPVLVGFNPVSMARNDPIEDWSSTFRQVAERMQKMQEKQKAFVLNPAIGPEGLSGSSRMKGGSATKILLETLLLAAHKTVDQGIAASQRCLLEILRTFERAHQVTYSQSPKIATLMKSVSTSLEKKGHVYLVGWQTLGIIAIMDGVECIHTFGADFRDVRGFLIFTFSQEDFLTSILPSLTEIDTVVFIFTLDDNLTEVQTIVEQVKEKTNHIQALAHSTVGQTLPIPLKKLFPSIISITWPLLFFEYEGNFIQKFQRELSTKWVLNTVSTGAHVLLGKILQNHMLDLRISNSKLFWRALAMLQRFSGQSKARCIESLLRAIHFPQPLSDDIRAAPISCHVQVAHEKEQVIPIALLSLLFRCSITEAQAHLAAAPSVCEAVRSALA | CCCC[C@](C(F)(F)F)(c1ccc(cc1)N1CCN(C[C@@H]1C#CC)S(=O)(=O)c1ccc(nc1)N)O | 0.005 | 8.30103 | CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@](O)(CCCC)C(F)(F)F)cc1 | 1.150727 |
TYTFDQVEKAIEQLYPDFTINTIEISGEGNDCIAYEINRDFIFKFPKHSRGSTNLFNEVNILKRIHNKLPLPIPEVVFTGMPSETYQMSFAGFTKIKGVPLTPLLLNNLPKQSQNQAAKDLARFLSELHSINISGFKSNLVLDFREKINEDNKKIKKLLSRELKGPQMKKVDDFYRDILENEIYFKYYPCLIHNDFSSDHILFDTEKNTICGIIDFGDAAISDPDNDFISLMEDDEEYGMEFVSKILNHYKHKDIPTVLEKYRMKEKYWSFEKIIYGKEYGYMDWYEEGLNEIRSI | Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O | 25.1 | 4.600326 | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | -1.221716 |
SGQVLAALPRTSRQVQVLQNLTTTYEIVLWQPVTADLIVKKKQVHFFVNASDVDNVKAHLNVSGIPCSVLLADVEDLIQQQISNDTVSPRASASYYEQYHSLNEIYSWIEFITERHPDMLTKIHIGSSFEKYPLYVLKVSGKEQAAKNAIWIDCGIHAREWISPAFCLWFIGHITQFYGIIGQYTNLLRLVDFYVMPVVNVDGYDYSWKKNRMWRKNRSFYANNHCIGTDLNRNFASKHWCEEGASSSSCSETYCGLYPESEPEVKAVASFLRRNINQIKAYISMHSYSQHIVFPYSYTRSKSKDHEELSLVASEAVRAIEKTSKNTRYTYGQGSETLYLAPGGGDDWIYDLGIKYSFTIELRDTGTYGFLLPERYIKPTCREAFAAVSKIAWHVIRNVLEP | CCCn1cnc2c1CC[C@@](C2)(CCC[NH3+])C(=O)O | 0.008 | 8.09691 | CCCn1cnc2c1CC[C@@](CCC[NH3+])(C(=O)O)C2 | 1.01987 |
EYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRKAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGAVLALSRTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVTAHKN | OC(=O)[C@@H](NC(=O)c1nc(Cl)c2c(c1O)cccc2)CC1=CN=C2[C@H]1C=CC=C2 | 1.03 | 5.987163 | O=C(N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)O)c1nc(Cl)c2ccccc2c1O | -0.332645 |
ATRSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSRSIPMTVDFIRLKLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYK | O=c1[nH]cnc2c1ncn2CC[N@@H+](CCP(=O)(O)O)CCOCCP(=O)(O)O | 1 | 6 | O=c1[nH]cnc2c1ncn2CC[N@H+](CCOCCP(=O)(O)O)CCP(=O)(O)O | -0.324415 |
FTGKFEMESEKNYDEFMKLLGISSDVIEKARNFKIVTEVQQDGQDFTWSQHYSGGHTMTNKFTVGKESNIQTMGGKTFKATVQMEGGKLVVNFPNYHQTSEIVGDKLVEVSTIGGVTYERVSKRL | O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C | 415 | 3.381952 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | -2.00279 |
DMPVERILEAELAVEDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP | C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C | 5.08 | 5.294137 | C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)OC(C)=O)C3 | -0.776929 |
IPEYVDWRQKGAVTPVKNQGSCGSCWAFSAVVTIEGIIKIRTGNLNQYSEQELLDCDRRSYGCNGGYPWSALQLVAQYGIHYRNTYPYEGVQRYCRSREKGPYAAKTDGVRQVQPYNQGALLYSIANQPVSVVLQAAGKDFQLYRGGIFVGPCGNKVDHAVAAVGYGPNYILIKNSWGTGWGENGYIRIKRGTGNSYGVCGLYTSSFYPVKN | OC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)CCCNC(=N)N | 0.001 | 9 | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CCCNC(=N)N | 1.598822 |
SIQFTDGYEVKEDISVCKRCIHKATNMEFAVKIIDKSKRDPTEEIEILLRYGQHPNIITLKDVYDDGKYVYVVTELMKGGELLDKILRQKFFSEREASAVLFTITKTVEYLHAQGVVHRDLKPSNILYVDESGNPESIRICDFGFAKQLRAENGLLMTPCNFVAPEVLERQGYDAACDIWSLGVLLYTMLTGYTPFANGPDDTPEEILARIGSGKFSLSGGYWNSVSDTAKDLVSKMLHVDPHQRLTAALVLRHPWIVHWDQLPQYQLNRQDAPHLVKGAMAATYSALNR | COC(=O)CCC(=O)OC | 225 | 3.647817 | COC(=O)CCC(=O)OC | -1.83235 |
RGSHMTPKDDEFYQQWQLKYPKLILREASSVSEELHKEVQEAFLTLHKHGCLFRDLVRIQGKDLLTPVSRILIGNPGCTYKYLNTRLFTVPWPVKGEAEIAAACETFLKLNDYLQIETIQALEELAAKEKANEDEVDIKSRAAYNVTLLNFMDPQKMPYLKEEPYFGMGKMAVSWHHDENLVDRSAVAVYSYSCELEGRDPDIWHVGFKISWDIETPGLAIPLHQGDCYFMLDDLNATHQHCVLAGSQPRFSSTHRVAECSTGTLDYILQRCQLALQNVCDDVDNDDVSLKSFEPAVLKQGEEIHNEVEFEWLRQFWFQRYRKCTDWWCQPMAQLEALWKKMEGVTNAVLHEVKREGLPVEQRNEILTAILASLTARQNLRREWHARCQSRIARTLPADKPECRPYWEKDDASMPLPFDLTDIVSELRGQLLEA | O=C(c1cnccc1Cc1ccc(cc1)C(C)(C)C)NNC(=O)CCC(=O)O | 2.11 | 5.675717 | CC(C)(C)c1ccc(Cc2ccncc2C(=O)NNC(=O)CCC(=O)O)cc1 | -0.532306 |
SFVGLRVVAKWSSNGYFYSGKITRDVGAGKYKLLFDDGYECDVLGKDILLCDPIPLDTEVTALSEDEYFSAGVVKGHRKESGELYYSIEKEGQRKWYKRMAVILSLEQGNRLREQYGLG | C[NH+](CCCC[C@@H](C(=O)O)[NH3+])C | 0.9 | 6.045757 | C[NH+](C)CCCC[C@H]([NH3+])C(=O)O | -0.295081 |
EFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPPFACEVKSFRFTPRVQRLNELEAMTRVRLDFLDQLAKFWELQGSTLKIPVVERKILDLYALSKIVASKGGFEMVTKEKKWSKVGSRLGYLPGKGTGSLLKSHYERILYPYELFQSGVSLMGVQMYTLQSFGEMADNFKSDYFNMPVHMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFPVKDGRRKILPEEEEYALSGWNLNNMPVLEQSVLAHINVDISGMKVPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPSHAAEQLEEVMRELAPELFESQPDLLHQLVTIMNPNVLMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQGYNFAEAVNFCTADWLPIGRQCVNHYRRLRRHCVFSHEELIFKMAADPECLDVGLAAMVCKELTLMTEEETRLRESVVQMGVLMSEEEVFELVPDDERQCSACRTTCFLSALTCSCNPERLVCLYHPTDLCPCPMQKKCLRYRYPLEDLPSLLYGVKVRAQSYDTWVSVMLEDAEDRKYPENDLFRKLR | O=C(C1CC1)N[C@@H]1CCN(C1)C(=O)c1n[nH]c(c1)C(C)C | 0.045 | 7.346787 | CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)C3CC3)C2)n[nH]1 | 0.538982 |
SCPTHADSLNNLANIKREQGNIEEAVRLYRKALEVFPEFAAAHSNLASVLQQQGKLQEALMHYKEAIRISPTFADAYSNMGNTLKEMQDVQGALQCYTRAIQINPAFADAHSNLASIHKDSGNIPEAIASYRTALKLKPDFPDAYCNLAHCLQIVCDWTDYDERMKKLVSIVADQLEKNRLPSVHPHHSMLYPLSHGFRKAIAERHGNLCLDKINVLHKPPYEHPKDLKLSDGRLRVGYVSSDFGNHPTSHLMQSIPGMHNPDKFEVFCYALSPDDGTNFRVKVMAEANHFIDLSQIPCNGKAADRIHQDGIHILVNMNGYTKGARNELFALRPAPIQAMWLGYPGTSGALFMDYIITDQETSPAEVAEQYSEKLAYMPHTFFIGDHANMFPHLKKKAVIDFKIYDNRIVLNGIDLKAFLDSLPDVKIVKMLNMPVIPMNTIAEAVIEMINRGQIQITINGFSISNGLATTQINNKAATGEEVPRTIIVTTRSQYGLPEDAIVYCNFNQLYKIDPSTLQMWANILKRVPNSVLWLLRFPAVGEPNIQQYAQNMGLPQNRIIFSPVAPKEEHVRRGQLADVCLDTPLCNGHTTGMDVLWAGTPMVTMPGETLASRVAASQLTCLGCLELIAKNRQEYEDIAVKLGTDLEYLKKVRGKVWKQRISSPLFNTKQYTMELERLYLQMWEHYAAGNKPDHMIK | O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O | 0.54 | 6.267606 | O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.152858 |
IENLPAFPREKLTLRLLLGSGEVYEGTAVDILGVGSGEIKVAVKTLKKGSTDQEKIEFLKEAHLMSKFNHPNILKQLGVCLLNEPQYIILELMEGGDLLTYLRKARMATFYGPLLTLVDLVDLCVDISKGCVYLERMHFIHRDLAARNCLVSVKDYTSPRIVKIGDFGLARDIYLPVRWMAPESLMDGIFTTQSDVWSFGILIWEILTLGHQPYPAHSNLDVLNYVQTGGRLEPPRNCPDDLWNLMTQCWAQEPDQRPTFHRIQDQLQLFRNFFLNSIYKSR | Nc1ncc(cc1O[C@@H](c1c(Cl)ccc(c1Cl)F)C)c1cnn(c1)C1CC[NH2+]CC1 | 0.03 | 7.522879 | C[C@@H](Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl | 0.65187 |
SIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCPT | OCc1cc(ccc1C(=O)O)C[C@@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C | 0.12 | 6.920819 | CC(=O)N[C@@H](Cc1ccc(C(=O)O)c(CO)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O | 0.265902 |
VRLPGLAAMRQGTRLFTPEQGEDLREALRRRRGSFQTTCEVTSETTFAAARRLREKASALAALNFASAKNPGGGFAQAQEEDLCRGSGLYFSLTSPQAEPYYAVNRQSHSALYTDHLIYSPQVPIFRDDAGQLLPAPVPVNIITAPAPNAGAVAQSRPEQLPQVLPTLRERARRVLGVAAWMEQTHLVLGAWGCGVFRNDPAGVARTFRELLEGEAQGAFEHVTFAVLDNHPQHPTLGAFRRELESLC | 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 | 1.78 | 5.74958 | 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 | -0.484954 |
DQICIGYHANNSTEQVDTIMEKNVTVTHAQDILEKTHNGKLCDLDGVKPLILRDCSVAGWLLGNPMCDEFINVPEWSYIVEKANPVNDLCYPGDFNDYEELKHLLSRINHFEKIQIIPKSSWSSHEASLGVSSACPYQGKSSFFRNVVWLIKKNSTYPTIKRSYNNTNQEDLLVLWGIHHPNDAAEQTKLYQNPTTYISVGTSTLNQRLVPRIATRSKVNGQSGRMEFFWTILKPNDAINFESNGNFIAPEYAYKIVKKGDSTIMKSELEYGNCNTKCQTPMGAINSSMPFHNIHPLTIGECPKYVKSNRLVLATGLRNSP | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O | 1,100 | 2.958607 | CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -2.274188 |
EHVIIQAEFYLNPDQSGEFMFDFDGDEIFHVDMAKKETVWRLEEFGRFASFEAQGALANIAVDKANLEIMTKRSNYTPITNVPPEVTVLTNSPVELREPNVLICFIDKFTPPVVNVTWLRNGKPVTTGVSETVFLPREDHLFRKFHYLPFLPSTEDVYDCRVEHWGLDEPLLKHWEFD | SC[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)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCC(=O)O)CO)CCC(=O)N)CCC(=O)N)[C@H](O)C)[C@H](O)C)CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CCC(=O)O)[NH3+] | 0.31 | 6.508638 | CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O | 0.001662 |
RVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMIRPHFPQFDYSAS | C[C@H]1C=Nc2c1c(ncn2)N1CC[C@H](C1)[NH3+] | 0.18 | 6.744728 | C[C@H]1C=Nc2ncnc(N3CC[C@@H]([NH3+])C3)c21 | 0.153014 |
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA | OC[C@H]1O[C@@H](n2nnc(c2)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O | 151.300003 | 3.820161 | OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O | -1.721864 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSA | O=N(=O)c1ccc(cc1)c1cc(=O)c2c(o1)cccc2 | 0.066 | 7.180456 | O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12 | 0.43235 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIPSTAIREISLLKELNHPNIVKLLDVIHTKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVP | Clc1ccccc1c1nc2-c(nc3c1cc(cc3)N(=O)=O)nnc2C | 0.035 | 7.455932 | Cc1nnc2nc3ccc([N+](=O)[O-])cc3c(-c3ccccc3Cl)nc1-2 | 0.608952 |
PGLPSGWEERKDAKGRTYYVNHNNRTTTWTRPIG | CSCC[C@@H](C(=O)N[C@H](C(=O)O)CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CC(C)C)CCC(=O)O)CO)Cc1ccc(cc1)O)CO)CCCNC(=N)N)Cc1ccc(cc1)O | 4.2 | 5.376751 | CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O | -0.723967 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | NC(=O)c1sc(nc1N)Nc1ccccc1 | 100 | 4 | NC(=O)c1sc(Nc2ccccc2)nc1N | -1.606573 |
IARTIVLQESIGKGRFGEVWRGKWEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQ | Cc1cccc(n1)c1nc(NC2=CC=C3C(=CN=N3)C2)c2c(n1)cccc2 | 0.025 | 7.60206 | Cc1cccc(-c2nc(NC3=CC=C4N=NC=C4C3)c3ccccc3n2)n1 | 0.702632 |
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA | Nc1nnc(s1)c1cnccc1N | 53 | 4.275724 | Nc1nnc(-c2cnccc2N)s1 | -1.429812 |
NKMEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSGHSLVPFINLLGIIYQIRDDYLNLKDFQFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNENKYLPDELLYIIDHLSEL | CCCCCCCCCCCCP(CC(P(=O)(O)O)P(=O)(O)O)(C)C | 0.1 | 7 | CCCCCCCCCCCC[PH](C)(C)CC(P(=O)(O)O)P(=O)(O)O | 0.316664 |
GPEMVRGQVFDVGPRYTNLSYIGEYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVAFLTEYVTRWYRAPEIMLGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGY | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)I | 1.2 | 5.920819 | Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -0.375176 |
MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDFHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYGDPKE | OC(=O)C[C@H](CCc1ccc2-c3c(Cc2c1)cccc3)O | 1.15 | 5.939302 | O=C(O)C[C@@H](O)CCc1ccc2c(c1)Cc1ccccc1-2 | -0.363327 |
VESFMTKQDTTGKIISIDTSSLRAAGRTGWEDLVRKCIYAFFQPQGREPSYARQLFQEVMTRGTASSPSYRFILNDGTMLSAHTRCKLCYPMQPFIMGIHIIDRE | CC[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)CCC(=O)O)C)CC(C)C)CC(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]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)[NH3+])CCC(=O)O)CCC(=O)N)CC(=O)O)CC(C)C | 0.8 | 6.09691 | CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CC(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O | -0.262288 |
SAIERISKAAHLIDMCDIIREGNPSLRTVAEEVTFPLSDQEIILGEKMMQFLKHSQDPVMAEKMGLRGGVGLAAPQLDISKRIIAVLVPNAYDLEAIMYNPKIVSHSVQDAALGEGEGCLSVDRNVPGYVVRHARVTVDYFDKDGEKHRIKLKGYNSIVVQHEIDHINGIMFYDRINEKDPFAVKDGLLILE | OC[N@@H+](CCOc1cccc(c1)C(=O)c1ccccc1)O | 3.9 | 5.408936 | O=C(c1ccccc1)c1cccc(OCC[N@@H+](O)CO)c1 | -0.703334 |
APDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM | [NH3+]Cc1nc(NC2CCCCC2)nc(n1)N1CC[NH2+]CC1 | 0.001 | 9 | [NH3+]Cc1nc(NC2CCCCC2)nc(N2CC[NH2+]CC2)n1 | 1.598822 |
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | COC(=O)Nc1ccc2-c3cnc([nH]3)[C@H](C/C=C/CCC(=O)Nc2c1)NC(=O)/C=C/c1cc(Cl)ccc1n1cnnn1 | 0.0032 | 8.49485 | COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1 | 1.274981 |
MDVVSLDKPFMYFEEIDNELDYEPESANEVAKKLPYQGQLKLLLGELFFLSKLQRHGILDGATVVYIGSAPGTHIRYLRDHFYNLGVIIKWMLIDGRHHDPILNGLRDVTLVTRFVDEEYLRSIKKQLHPSKIILISDVRSPSTADLLSNYALQNVMISILNPVASSLKWRCPFPDQWIKDFYIPHGNKMLQPFAPSYSAEMRLLSIYTGENMRLTRVTKSDAVNYEKKMYYLNKIVRNKVVVNFDYPNQEYDYFHMYFMLRTVYCNKTFPTTKAKVLFLQQSIFRFLNIP | Cn1ccc(nc1=O)N | 144 | 3.841638 | Cn1ccc(N)nc1=O | -1.708096 |
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | Brc1ccc(c(c1)S(=O)(=O)Nc1cc(cc(c1)S(F)(F)(F)(F)F)S(=O)(=O)C)O | 0.511 | 6.291579 | CS(=O)(=O)c1cc(NS(=O)(=O)c2cc(Br)ccc2O)cc(S(F)(F)(F)(F)F)c1 | -0.13749 |
CLRRRGGPYKTEPATDLGRWRLNCERGRQTWTYLQDERAGREQTGLEAYALGLDTKNYFKDLPKAHTAFEGALNGMTFYVGLQAEDGHWTGDYGGPLFLLPGLLITCHVARIPLPAGYREEIVRYLRSVQLPDGGWGLHIEDKSTVFGTALNYVSLRILGVGPDDPDLVRARNILHKKGGAVAIPSWGKFWLAVLNVYSWEGLNTLFPEMWLFPDWAPAHPSTLWCHCRQVYLPMSYCYAVRLSAAEDPLVQSLRQELYVEDFASIDWLAQRNNVAPDELYTPHSWLLRVVYALLNLYEHHHSAHLRQRAVQKLYEHIVADDRFTKSISIGPISKTINMLVRWYVDGPASTAFQEHVSRIPDYLWMGLDGMKMQGTNGSQIWDTAFAIQALLEAGGHHRPEFSSCLQKAHEFLRLSQVPDNPPDYQKYYRQMRKGGFSFSTLDCGWIVSDCTAEALKAVLLLQEKCPHVTEHIPRERLCDAVAVLLNMRNPDGGFATYETKRGGHLLELLNPSEVFGDIMIDYTYVECTSAVMQALKYFHKRFPEHRAAEIRETLTQGLEFCRRQQRADGSWEGSWGVCFTYGTWFGLEAFACMGQTYRDGTACAEVSRACDFLLSRQMADGGWGEDFESCEERRYLQSAQSQIHNTCWAMMGLMAVRHPDIEAQERGVRCLLEKQLPNGDWPQENIAGVFNKSCAISYTSYRNIFPIWALGRFSQLYPERALAGHP | C=CC[N@@H+](CCCCCCOc1ccc(c(c1)F)C(=O)c1ccc(cc1)Br)C | 0.0065 | 8.187087 | C=CC[N@H+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1 | 1.07768 |
AISGSLIERINNKGTVTVGTEGTYAPFTYHDKDGKLTGYDVEVTRAVAEKLGVKVEFKETQWDSMMAGLKAGRFDVVANQVGLTSPERQATFDKSEPYSWSGAVLVAHNDSNIKSIADIKGVKTAQSLTSNYGEKAKAAGAQLVPVDGLAQSLTLIEQKRADATLNDELAVLDYLKKNPNAGVKIVWSAPADEKVGSGLIVNKGNDEAVAKFSTAINELKADGTLKKLGEQFFGKDISVQ | OC(=O)[C@@H]([NH3+])CS | 0.021 | 7.677781 | [NH3+][C@@H](CS)C(=O)O | 0.751175 |
ACVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKMLVAVKALKEASESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRSHGPDAAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVVKIGDFGMSRDIYSTDYYRVGGRTMLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDVL | O=C(Nc1c(nc2n1cccc2C)c1ccccc1)CN1C(=O)CSc2c1cccc2 | 0.0441 | 7.355561 | Cc1cccn2c(NC(=O)CN3C(=O)CSc4ccccc43)c(-c3ccccc3)nc12 | 0.544607 |
CGVPAIQPVLIVNGEEAVPGSWPWQVSLQDKTGFHFCGGSLINENWVVTAAHCGVTTSDVVVAGEFDQGSSSEKIQKLKIAKVFKNSKNDITLLKLSTAASFSQTVSAVCLPSASDDFAAGTTCVTTGWGLTRYANTPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPLVCKKNGAWTLVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN | O=C[C@@H](NC(=O)[C@@H]1Cc2ccc(cc2)OCCCCOc2ccc(CCC(=O)C3=NC(=CC3)C(=O)N1)cc2)Cc1ccccc1 | 0.033 | 7.481486 | O=C[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccc(cc2)OCCCCOc2ccc(cc2)CCC(=O)C2=NC(=CC2)C(=O)N1 | 0.625334 |
TRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHPGVSNQFLINTNSELALMYNDESVLEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHEKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAE | CCCCN1CC=C(c2c1cc(nc2N)c1ccccc1)O | 0.051 | 7.29243 | CCCCN1CC=C(O)c2c1cc(-c1ccccc1)nc2N | 0.504134 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | OC(=O)[C@H](Cc1ccc(cc1)C(=N)N)O | 0.62 | 6.207608 | N=C(N)c1ccc(C[C@H](O)C(=O)O)cc1 | -0.191322 |
QVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVT | CSCC[C@@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC1(CC1)C(=O)N[C@H](C(=O)N)CC(C)C)CCC(=O)O)CC1=CN=C2[C@H]1C=CC=C2)Cc1ccc(cc1)CP(=O)(O)O)(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C | 0.075 | 7.124939 | CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@@H](CCC(=O)O)C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(N)=O)CC1 | 0.396759 |
PLPSLAPMLEKVLPAVVSVRVEGTQPFEGLGSGVIINASKGYVLTNNHVINQAQKISIQLNDGREFDAKLIGSDDQSDIALLQIQNPSKLTQIAIADSDKLRVGDFAVAVGNPFGLGQTATSGIVSALGRSGLNLEGLENFIQTDASINRGNSGGALLNLNGELIGINTAILAPGGGSVGIGFAIPSNMARTLAQQLIDFGEIKRGLLGIKGTEMSADIAKAFNLDVQRGAFVSEVLPGSGSAKAGVKAGDIITSLNGKPLNSFAELRSRIATTEPGTKVKLGLLRNGKPLEVEVTLDTS | O=C([C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)C)N[C@H](C(=O)N[C@H](C(=O)O)C)C | 16 | 4.79588 | C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O | -1.096351 |
GPLGSPGPNSHNSNTPGIREAGSEDIIVVALYDYEAIHHEDLSFQKGDQMVVLEESGEWWKARSLATRKEGYIPSNYVARVDSLET | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)CO)CC(C)C)CC(C)C)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)C)CO | 0.23 | 6.638272 | CC(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O | 0.084768 |
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.