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 |
|---|---|---|---|---|---|
PKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK | [NH3+][C@H](P(=O)(O)O)c1ccc(cc1)C(=N)N | 345 | 3.462181 | N=C(N)c1ccc([C@H]([NH3+])P(=O)(O)O)cc1 | -1.951357 |
TDLLNVCMDAKHHKTKPGPEDKLHDQCSPWKKNACCTASTSQELHKDTSRLYNFNWDHCGKMEPACKRHFIQDTCLYECSPNLGPWIQQVNQSWRKERFLDVPLCKEDCQRWWEDCHTSHTCKSNWHRGWDWTSGVNKCPAGALCRTFESYFPTPAALCEGLWSHSYKVSNYSRGSGRCIQMWFDSAQGNPNEEVARFYAAAM | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(=N)[nH]2 | 0.0027 | 8.568636 | N=c1[nH]c(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 | 1.322284 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | N#Cc1cccc(c1)n1nnc(c1)c1ccc(s1)S(=O)(=O)N | 0.0045 | 8.346787 | N#Cc1cccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)c1 | 1.180061 |
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRP | OCCNc1ncnc2c1c(c1ccc(cc1)OC)c(o2)c1ccc(cc1)OC | 7.2 | 5.142667 | COc1ccc(-c2oc3ncnc(NCCO)c3c2-c2ccc(OC)cc2)cc1 | -0.874033 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | O=C(C[C@@H](C(=O)N(C1CC1)CC(=O)O)NS(=O)(=O)c1ccc2c(c1)cccc2)NC[C@@H]1CCCN(C1)C(=N)N | 0.00027 | 9.568636 | N=C(N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C2CC2)C1 | 1.963362 |
RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCKDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL | OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O | 280 | 3.552842 | CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -1.893236 |
AKSDVKLLGAWPSPYVMRARITLNVKSVDYELLEETLGSKSDLLLKSNPVHKKIPVLIHNDKPICESLIIVHYIDEFWSSGPSILPSDPYDRAIARFWAAYLDEKWYPSLKGIASAQGEEAKKAAVDQVGESLALIEDTYVKLSKGKPFFGGEKIGYLDIAFGCFLGWLRVTEKTSGVKFLNEAKTPHLAKWAVRFCADPAVKDVMPETEKLAEFAKLLAKF | CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+] | 7.8 | 5.107905 | CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O | -0.896318 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKEASTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKEE | NC(=N)c1sc2c(c1)c(I)ccc2 | 0.21 | 6.677781 | N=C(N)c1cc2c(I)cccc2s1 | 0.110096 |
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE | N#Cc1ccc(cc1)N1CCC(CC1)CCC(=O)N1CCCC1 | 1 | 6 | N#Cc1ccc(N2CCC(CCC(=O)N3CCCC3)CC2)cc1 | -0.324415 |
SHMVGQLSRGAIAAIMQKGDTNIKPILQVINIRPITTGNSPPRYRLLMSDGLNTLSSFMLATQLNPLVEEEQLSSNCVCQIHRFIVNTLKDGRRVVILMELEVLKSAEAVGVKIGNPVPYNE | S=C(c1ccc(cc1)c1ccc(o1)C(=O)O)NCc1ccc(cc1)c1cc(nn1c1ccc(c(c1)Cl)Cl)C(=O)O | 0.55 | 6.259637 | O=C(O)c1cc(-c2ccc(CNC(=S)c3ccc(-c4ccc(C(=O)O)o4)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 | -0.157967 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | COc1cccc(c1)c1cccc(c1)[C@]1(NC(=N)N(C1=O)C)c1ccccc1 | 0.19 | 6.721246 | COc1cccc(-c2cccc([C@@]3(c4ccccc4)NC(=N)N(C)C3=O)c2)c1 | 0.137961 |
GWGYGQDDGPSHWHKLYPIAQGDRQSPINIISSQAVYSPSLQPLELSYEACMSLSITNNGHSVQVDFNDSDDRTVVTGGPLEGPYRLKQFHFHWGKKHDVGSEHTVDGKSFPSELHLVHWNAKKYSTFGEAASAPDGLAVVGVFLETGDEHPSMNRLTDALYMVRFKGTKAQFSCFNPKSLLPASRHYWTYPGSLTTPPLSESVTWIVLREPISISERQMGKFRSLLFTSEDDERIHMVNNFRPPQPLKGRVVKASFRA | Fc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1ccc(cc1)S(=O)(=O)N | 0.0078 | 8.107905 | NS(=O)(=O)c1ccc(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)cc1 | 1.026919 |
TRTRGYVTTKDGIKWYYEQEGSGPDVVLIPDGLGECQMFDKPMSLIASNGFRVTTFDMPGMSRSSDAPPETYQDITGRKLAGYIITLLDTLDIKIASVWGCASGASTVLALCSDYPERVRNGMPHEVPTENPDILLHIHEVDPATISQEMAANSRAASGNVEAWDALGPEVHARLHDNYPRWAYGYPRTIPPSAPVKTEDLHKVPIDWTVGASTPTKLFFENIVIAAREGINIGTLPGNHFPYVSHPEEFAKYVVETSRKYLK | O[C@@H]1CCC/C=C/c2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O | 0.25 | 6.60206 | C[C@H]1CCC[C@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1 | 0.061553 |
SPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLLTPLKTSATVSINNVLRAHAPFWSSLR | ONC(=O)/C=C/C(=C/[C@H](C(=O)c1ccc(cc1)N(C)C)C)/C | 0.0008 | 9.09691 | CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 | 1.660949 |
MSTSSLRRQMKNIVHNYSEAEIKVREATSNDPWGPSSSLMSEIADLTYNVVAFSEIMSMIWKRLNDHGKNWRHVYKAMTLMEYLIKTGSERVSQQCKENMYAVQTLKDFQYVDRDGKDQGVNVREKAKQLVALLRDEDRLREERAHALKTKEKLAQTA | O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)O | 3.6 | 5.443697 | O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.681049 |
ALVKEEIQAKEYLENLNKELAKRTNVETEAAWAYGSNITDENEKKKNEISAELAKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDTLSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREFYDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLEDIFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSEIADIVSPFPEKPLVDVSAEMEKQGYTPLKMFQMGDDFFTSMNLTKLPQDFWDKSIIEKPTDGRDLVCHASAWDFYLTDDVRIKQCTRVTQDQLFTVHHELGHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKDYVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAFWKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYKSACIKAGQYDPDNVELPLDNCDIYGSAAAGAAFHNMLSMGASKPWPDALEAFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWTTSNKCVS | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](P(=O)(O)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)NC(=O)C)C | 0.16 | 6.79588 | CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O | 0.185807 |
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEICHLLCKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE | COc1cc(CC[C@H](c2cccc(c2)OCC[NH+]2CCOCC2)OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C2CCCCC2)[C@H](O)C)ccc1OC | 0.7 | 6.154902 | COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C2CCCCC2)[C@@H](C)O)c2cccc(OCC[NH+]3CCOCC3)c2)cc1OC | -0.225111 |
LVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGEYGLGYLCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHVVI | O=NC(=O)CCCCCCNC(=O)c1ccc(cc1)N(C)C | 0.063 | 7.200659 | CN(C)c1ccc(C(=O)NCCCCCCC(=O)N=O)cc1 | 0.445302 |
ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEDAADGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNRRTHHDGAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIYTRVASYAAWIDSVLA | [NH3+]Cc1cccc(c1)Nc1nc(N[C@H](C(=O)O)C(C)C)nc2c1cccc2 | 170 | 3.769551 | CC(C)[C@H](Nc1nc(Nc2cccc(C[NH3+])c2)c2ccccc2n1)C(=O)O | -1.754309 |
FERNKTLYWGGALWSPPSNWNPFTPWNAVAGTIGLVYEPLFLYDPLNDKFEPWLAEKGEWVSNNEYVLTLRKGLRWQDGVPLTADDVVFTFEIAKKYTGISYSPVWNWLGRIERVDERTLKFVFSDPRYQEWKQMLINTPIVPKHIWENKTEEEVLQAANENPVGSGPYYVESWADDRCVFKKNGNWWGIRELGYDPKPERIVELRVLSNNVAVGMLMKGELDWSNFFLPGVPVLKKAYGIVTWYENAPYMLPANTAGIYINVNKYPLSIPEFRRAMAYAINPEKIVTRAYENMVTAANPAGILPLPGYMKYYPKEVVDKYGFKYDPEMAKKILDELGFKDVNKDGFREDPNGKPFKLTIECPYGWTDWMVSIQSIAEDLVKVGINVEPKYPDYSKYADDLYGGKFDLILNNFTTGVSATIWSYFNGVFYPDAVESEYSYSGNFGKYANPEVETLLDELNRSNDDAKIKEVVAKLSEILLKDLPFIPLWYNGAWFQASEAVWTNWPTEKNPYAVPIGWNGWWQLTGIKTLFGIEAKH | OC[C@H]1OC(=O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O | 0.0023 | 8.638272 | O=C1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O | 1.366926 |
GKETITVMGPAEDLDDAQGAWLKTECEAFAKANPDFNIEFKYVTSSESDAKDVVTKDPKAAADVYMFANDQLEPLIKANAIAKLGGDTAEYVKSSNSEAMAATVTYDGDIYAVPYTSNTWFMYYDKRVFSEDDVKSLDTMLTKGKVSFPFDNGWYLNAFYAANGCTIFGDGTDKAAGYDFSGDKGTAVTNYIVDLFANPNFVMDNNEGSLGLAGLKDGSINAYFNGNWNYDKVKEALGEENVGVAALPTINIGGKDCQLKAFLGSKAIGVNPNCKNQEVAVKLAAFLGSEDAQLAHFKLRGQAPVNKDLATNEEVAADPVAAAMAKVSSDCSVAQPIIDMSGYWDAATPFGDAFQNGAEGQITKDNAAQKTEDFNTQLNDSLK | 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)O)O | 0.55 | 6.259637 | 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](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -0.157967 |
GNPILAGLGFSLPKRQVSNHDLVGRINTSDEFIVERTGVRTRYHVEPEQAVSALMVPAARQAIEAAGLLPEDIDLLLVNTLSPDHHDPSQACLIQPLLGLRHIPVLDIRAQASGLLYGLQMARGQILAGLARHVLVVCGEVLSKRMDCSDRGRNLSILLGDGAGAVVVSAGESLEDGLLDLRLGADGNYFDLLMTAAPGSASPTFLDENVLREGGGEFLMRGRPMFEHASQTLVRIAGEMLAAHELTLDDIDHVICHQPNLRILDAVQEQLGIPQHKFAVTVDRLGNMASASTPVTLAMFWPDIQPGQRVLVLTYGSGATWGAALYRKP | OC(=O)c1ccccc1N | 57 | 4.244125 | Nc1ccccc1C(=O)O | -1.450069 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Clc1ccccc1S(=O)(=O)N | 1.125 | 5.948847 | NS(=O)(=O)c1ccccc1Cl | -0.357208 |
SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGGGYSAGERIVDIIATDIQT | OC(=O)C1=CN=C2C1=CCC=C2 | 5,400 | 2.267606 | O=C(O)C1=CN=C2C=CCC=C12 | -2.717174 |
REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGT | CSCC[C@H]([NH3+])C(=O)O | 0.069 | 7.161151 | CSCC[C@H]([NH3+])C(=O)O | 0.419974 |
KYRVRKNVLHLTDTEKRDFVRTVLILKEKGIYDRYIAWHGAAGKFHTPPGSDRNAAHMSSAFLPWHREYLLRFERDLQSINPEVTLPYWEWETDAQMQDPSQSQIWSADFMGGNGNPIKDFIVDTGPFAAGRWTTIDEQGNPSGGLKRNFGATKEAPTLPTRDDVLNALKITQYDTPPWDMTSQNSFRNQLEGFINGPQLHNRVHRWVGGQMGVVPTAPNDPVFFLHHANVDRIWAVWQIIHRNQNYQPMKNGPFGQNFRDPMYPWNTTPEDVMNHRKLGYVYDIEL | Oc1ccc(cc1)O | 9 | 5.045757 | Oc1ccc(O)cc1 | -0.93616 |
IVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI | OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C | 0.43 | 6.366531 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 | -0.089439 |
MNWTVDIPIDLPPLPTDLRTRLDAALAKPAAQQPTWPADQALAMRTVLESVPPVTVPSEIVRLQEQLAQVAKGEAFLLQGGDCAETFMDNTEPHIRGNVRALLQMAVVLTYGASMPVVKVARIAGQYAKPRSADIDALGLRSYRGDMINGFAPDAAAREHDPSRLVRAYANASAAMNLVRALTSSGLASLHLVHDWNREFVRTSPAGARYEALATEIDRGLRFMSACGVADRNLQTAEIYASHEALVLDYERAMLRLSDGDDGEPQLFDLSAHTVWIGERTRQIDGAHIAFAQVIANPVGVKLGPNMTPELAVEYVERLDPHNKPGRLTLVSRMGNHKVRDLLPPIVEKVQATGHQVIWQCDPMHGNTHESSTGFKTRHFDRIVDEVQGFFEVHRALGTHPGGIHVEITGENVTECLGGAQDISETDLAGRYETACDPRLNTQQSLELAFLVAEMLRD | [NH3+][C@H](C(=O)O)Cc1ccccc1 | 21 | 4.677781 | [NH3+][C@@H](Cc1ccccc1)C(=O)O | -1.172062 |
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ | Cc1ccc(c(c1)S)S | 1.4 | 5.853872 | Cc1ccc(S)c(S)c1 | -0.418095 |
ELVMTQTPLSLPVSLGDQASISCRSSQSLLHSNGNTYLHWYLQKPGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYFCSQVTHVPPTFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRG | OC(=O)COC(=O)N[C@]12CC[C@H](CC1)[C@@H]1[C@H]2C(=O)N(C1=O)c1ccc(cc1)NC(=O)C | 0.01 | 8 | CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@](NC(=O)OCC(=O)O)(CC4)[C@@H]3C2=O)cc1 | 0.957743 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | Oc1cc(cc(c1)c1c(C)noc1C)[C@H](c1cccnc1)O | 0.247 | 6.607303 | Cc1noc(C)c1-c1cc(O)cc([C@@H](O)c2cccnc2)c1 | 0.064914 |
DSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLRVGNIMAVMATAMYLQMEHVVDTCRKFIKAS | C[N@@H+]1CC[N@H+](CC1)Cc1cn(c2c1ccc(c2)NC(=S)NCCC1=CN=C2C1=CC=CC2)CC(=O)NC(C)C | 219 | 3.659556 | CC(C)NC(=O)Cn1cc(C[NH+]2CC[NH+](C)CC2)c2ccc(NC(=S)NCCC3=CN=C4CC=CC=C34)cc21 | -1.824824 |
KVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDEYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFK | NS(=O)(=O)c1ccc(cc1)c1cnc2c(c1)[C@@H](C=N2)c1cccnc1 | 0.104 | 6.982966 | NS(=O)(=O)c1ccc(-c2cnc3c(c2)[C@H](c2cccnc2)C=N3)cc1 | 0.305744 |
SVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQQTGDHAGIKDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQEPADDSSFSLSQEVLRHLRQEE | N=c1[nH]c(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@H]2[C@H]([C@H]1O[P@](=O)(O)OC[C@@H]1[C@@H](O[P@@](=O)(OC2)O)[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)O | 0.11 | 6.958607 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@@H]4CO[P@@](=O)(O)O[C@@H]5[C@@H](CO[P@@](=O)(O)O[C@@H]3[C@@H]4O)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]5O)c2[nH]1 | 0.290128 |
MSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQA | Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O | 0.02 | 7.69897 | O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 | 0.764759 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | O=C1NCCc2c1c(cc(c2)n1cc(c2c1CC(C)(C)CC2=O)C)C1CCCC1 | 0.005 | 8.30103 | Cc1cn(-c2cc3c(c(C4CCCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2 | 1.150727 |
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEASAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYREQIKRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTRQGVEDAFYTLVREIRQH | [NH3+]C[C@@H]1CCCN1c1cc(Cl)cc2c1nc(n2Cc1cc(C)c(c(c1)C)F)N1CC[NH2+]CC1 | 0.14 | 6.853872 | Cc1cc(Cn2c(N3CC[NH2+]CC3)nc3c(N4CCC[C@H]4C[NH3+])cc(Cl)cc32)cc(C)c1F | 0.222984 |
LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI | CCCCCCCCCCCCCCC(=O)O | 0.291 | 6.536107 | CCCCCCCCCCCCCCC(=O)O | 0.019272 |
RPLESYKKEAAHAAIAYVQDGMVVGLGTGSTARYAVLELARRLREGELKGVVGVPTSRATEELAKREGIPLVDLPPEGVDLAIDGADEIAPGLALIKGMGGALLREKIVERVAKEFIVIADHTKKVPVLGRGPVPVEIVPFGYRATLKAIADLGGEPELRMDGDEFYFTDGGHLIADCRFGPIGDPLGLHRALLEIPGVVETGLFVGMATRALVAGPFGVEELLP | OCC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O | 890 | 3.05061 | O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O | -2.215207 |
AGTSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWI | OCc1ccc2c(c1)OCCO2 | 940 | 3.026872 | OCc1ccc2c(c1)OCCO2 | -2.230424 |
FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPETITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTDKPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYANNDVVVPT | OC[C@H]1O[C@H](Oc2ccc(cc2Cl)NC(=O)c2ccc(cc2)C(=O)O)[C@H]([C@H]([C@@H]1O)O)O | 0.0062 | 8.207608 | O=C(O)c1ccc(C(=O)Nc2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1 | 1.090836 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCC(=O)O[C@H]1[C@H](OC(=O)CC)[C@@H](COS(=O)(=O)N)OC(=O)[C@@H]1OC(=O)CC | 0.105 | 6.978811 | CCC(=O)O[C@@H]1[C@@H](OC(=O)CC)C(=O)O[C@H](COS(N)(=O)=O)[C@H]1OC(=O)CC | 0.30308 |
MKLFAQGTSLDLSHPHVMGILNVTNSLIDAVKHANLMINAGATIIDVGGESTRPGAAEVSVEEELQRVIPVVEAIAQRFEVWISVDTSKPEVIRESAKVGAHIINDIRSLSEPGALEAAAETGLPVCLMHMQGNPKTMQEAPKYDDVFAEVNRYFIEQIARCEQAGIAKEKLLLDPGFGFGKNLSHNYSLLARLAEFHHFNLPLLVGMSRKSMIGQLLNVGPSERLSGSLACAVIAAMQGAHIIRVHDVKETVEAMRVVEATLSAK | OC(=O)CSc1nc2c(n1C)[nH]c(=N)[nH]c2=O | 0.42 | 6.376751 | Cn1c(SCC(=O)O)nc2c(=O)[nH]c(=N)[nH]c21 | -0.082888 |
ANCERTFIAIKPDGVQRGLVGEIIKRFEQKGFRLVGLKFMQASEDLLKEHYVDLKDRPWFAGLVKYMHSGPVVAMVWEGLNVVKTGRVMLGETNPADSKPGTIRGDFCIQVGRNIIGGSDSVESAEKEIGLWFHPEELVDYTSCAQNWIYE | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 6 | 5.221849 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.823271 |
VVGGEDAKPGQFPWQVVLNGKVDAFCGGSIVNEKWIVTAAHCVETGVKITVVAGEHNIEETEHTEQKRNVIRIIPHHNYNAAINKYNHDIALLELDEPLVLNSYVTPICIADKEYTNIFLKFGSGYVSGWGRVFHKGASALVLQYLRVPLVDRATCLRSTKFTIYNNMFCAGFHEGGRDSCQGDSGGPHVTEVEGTSFLTGIISWGEECAMKGKYGIYTKVSRYVNWIKEKTKL | O=C(c1c(Cl)cc(cc1Cl)n1cnnc1)NC[C@H](c1[nH]c2c(n1)cc(c(c2)C)C)c1ccccc1 | 0.0036 | 8.443698 | Cc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2cc1C | 1.242188 |
AVKIGIIGGTGLDDPEILEGRTEKYVDTPFGKPSDALILGKIKNVDCVLLARHGRQHTIMPSKVNYQANIWALKEEGCTHVIVTTACGSLREEIQPGDIVIIDQFIDRTTMRPQSFYDGSHSCARGVCHIPMAEPFCPKTREVLIETAKKLGLRCHSKGTMVTIEGPRFSSRAESFMFRTWGADVINMTTVPEVVLAKEAGICYASIAMATDYDCWKEHEEAVSVDRVLKTLKENANKAKSLLLTTIPQIGSTEWSETLHNLKNMAQFSVLLP | C#CCSC[C@H]1C[N@H+](C[C@@H]1O)CC1=c2ncnc(c2=NC1)N | 0.00063 | 9.20066 | C#CCSC[C@H]1C[N@@H+](CC2=c3ncnc(N)c3=NC2)C[C@@H]1O | 1.72746 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Clc1ccc(cc1)Cc1nnn[nH]1 | 1,105 | 2.956638 | Clc1ccc(Cc2nnn[nH]2)cc1 | -2.27545 |
RSVYFCGSIRGGREDQALYARIVSRLRRYGKVLTEHVADAGGDQFIHEQNLNWLQQADVVVAEVTQPSLGVGYELGRAVALGKPILCLFRPQSGRVLSAMIRGAADGSRFQVWDYAEGEVETMLDRYFEAY | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2NCc1ccco1)COP(=O)(O)O | 0.8 | 6.09691 | O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O | -0.262288 |
SSEKLFRIQCGYQNYDWGKIGSSSAVAQFVHNSDPSITIDETKPYAELWMGTHPSVPSKAIDLNNQTLRDLVTAKPQEYLGESIITKFGSSKELPFLFKVLSIEKVLSIQAHPDKKLGAQLHAADPKNYPDDNHKPEMAIAVTDFEGFCGFKPLDQLAKTLATVPELNEIIGQELVDEFISGIKLPAEVGSQDDVNNRKLLQKVFGKLMNTDDDVIKQQTAKLLERTDREPQVFKDIDSRLPELIQRLNKQFPNDIGLFCGCLLLNHVGLNKGEAMFLQAKDPHAYISGDIIECMAASDNVVRAGFTPKFKDVKNLVEMLTYSYESVEKQKMPLQEFPRSKGDAVKSVLYDPPIAEFSVLQTIFDKSKGGKQVIEGLNGPSIVIATNGKGTIQITGDDSTKQKIDTGYVFFVAPGSSIELTADSANQDQDFTTYRAFVEA | [NH3+]NC(=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O | 1.7 | 5.769551 | [NH3+]NC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O | -0.472151 |
PQITLWKRPIVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIVGIGGFVKVRQYDQIPIEICGHKAIGTVLVGPTPANIIGRNLLTQIGCTLNF | 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 | 0.0109 | 7.962574 | 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 | 0.933749 |
EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSAT | OCC[N+](C)(C)C | 930 | 3.031517 | C[N+](C)(C)CCO | -2.227447 |
LPFTTGLIYDSVMLKHQCSCGDNSRHPEHAGRIQSIWSRLQERGLRSQCECLRGRKASLEELQSVHSERHVLLYGTNPLSVMLPCGGVGVDTDTIWNELHSSNAARWAAGSVTDLAFKVASRELKNGFAVVRPPGHHADHSTAMGFCFFNSVAIACRQLQQQSKASKILIVDWDVHHGNGTQQTFYQDPSVLYISLHRHDDGNFFPGSGAVDEVGAGSGEGFNVNVAWAGGLDPPMGDPEYLAAFRIVVMPIAREFSPDLVLVSAGFDAAEGHPAPLGGYHVSAKCFGYMTQQLMNLAGGAVVLALEGGHDLTAICDASEACVAALLGNRVDPLSEEGWKQKPNLNAIRSLEAVIRVHSKYWGCMQRL | O=C(c1cccc(c1)c1noc(n1)C(F)(F)F)NCC1(CCOCC1)[C@@H]1SC=C(N1)c1ccccc1 | 0.036 | 7.443697 | O=C(NCC1([C@H]2NC(c3ccccc3)=CS2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1 | 0.601109 |
KKRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRDTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSK | OC(=O)c1ccc(cc1)Nc1nccc(n1)Nc1ccccc1C(F)(F)F | 0.049 | 7.309804 | O=C(O)c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1 | 0.515273 |
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSSLTKQSEEGVTFKSHLDGSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYF | Nc1ccc2c(c1)c(=O)[nH][nH]c2=O | 8.3 | 5.080922 | Nc1ccc2c(=O)[nH][nH]c(=O)c2c1 | -0.913617 |
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRARNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTRQVIDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLFRFSQ | [NH3+][C@H](C(=O)O)CC(C)C | 0.06 | 7.221849 | CC(C)C[C@H]([NH3+])C(=O)O | 0.458886 |
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVV | N#Cc1cnn2c1nc(Nc1ccc(c(c1)NC(=O)C)N(CC[NH+](C)C)C)cc2N[C@@H]1C=C1 | 0.000048 | 10.316953 | CC(=O)Nc1cc(Nc2cc(NC3C=C3)n3ncc(C#N)c3n2)ccc1N(C)CC[NH+](C)C | 2.443092 |
GGDVVRLFHAEQEKFLTCDEHRKKQHVFLRTTGRQSATSATSSKALWEVEVVQLFRFKHLATGHYLAAEVDMVYSLVSVPEGNDISSIFELDPYVRLRHLCTNTWVHSTNIPIDKEEEKPVMLKIGTSPLKEDKEAFAIVPVSPAEVRDLDFANDASKVLGSIAGKLEKGTITQNERRSVTKLLEDLVYFVTGGTNSGQDVLEVVFSKPNRERQKLMREQNILKQIFKLLQAPFTHAPFRHICRLCYRVLRHSQQDYRKNQEYIAKQFGFMQKQIGYDVLAEDTITALLHNN | O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)O | 0.00009 | 10.045757 | O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O | 2.269235 |
SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLR | NS(=O)(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2-c([nH]1)ncn2 | 0.5 | 6.30103 | NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3ncnc-3[nH]2)cc1 | -0.131431 |
MVNVTVAYQTSAEPAKVAQADNTFAKESGATVDWRKFDSGASIVRALASGDVQIGNLGSSPLAVAASQQVPIEVFLLASKLGNSEALVVKKTISKPEDLIGKRIAVPFISTTHYSLLAALKHWGIKPGQVEIVNLQPPAIIAAWQRGDIDGAYVWAPAVNALEKDGKVLTDSEQVGQWGAPTLDVWVVRKDFAEKHPEVVKAFAKSAIDAQQPYIANPDVWLKQPENISKLARLSGVPEGDVPGLVKGNTYLTPQQQTAELTGPVNKAIIDTAQFLKEQGKVPAVANDYSQYVTSRFV | [NH3+]CCP(=O)(O)O | 649 | 3.187755 | [NH3+]CCP(=O)(O)O | -2.127286 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT | O=C1N(CC[C@@H]1NS(=O)(=O)c1cc2c(s1)cccn2)CC1=CC2=CCN=CC2=N1 | 0.018 | 7.744728 | O=C1[C@@H](NS(=O)(=O)c2cc3ncccc3s2)CCN1CC1=CC2=CCN=CC2=N1 | 0.794093 |
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSIS | CO[C@@H](C(=O)N1C[C@@H]2C(=C(N=N2)NC(=O)c2ccc(cc2)N2CC[N@H+](CC2)C)C1)c1ccccc1 | 0.005 | 8.30103 | CO[C@@H](C(=O)N1CC2=C(NC(=O)c3ccc(N4CC[NH+](C)CC4)cc3)N=N[C@@H]2C1)c1ccccc1 | 1.150727 |
GNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSYKTEFDFSDYVKRKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGARPDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKFASKPASEFVKILDTFEKLKDLFTELQKKIYVIEG | CCOc1ccccc1Sc1ccc(cc1N(=O)=O)c1ccnc(c1)N1CCN(CC1)C(=O)C | 0.0183 | 7.737549 | CCOc1ccccc1Sc1ccc(-c2ccnc(N3CCN(C(C)=O)CC3)c2)cc1[N+](=O)[O-] | 0.789491 |
AGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGGCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS | SCc1ccccc1P(=O)(OC(C)C)OC(C)C | 6 | 5.221849 | CC(C)OP(=O)(OC(C)C)c1ccccc1CS | -0.823271 |
HMEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKM | CNc1cc(=O)n(nc1c1ccccc1)C | 160 | 3.79588 | CNc1cc(=O)n(C)nc1-c1ccccc1 | -1.73743 |
AEFIVGGKYKLGRKIGSGSFGDIYLATNITNGEEVAVKLESQKARHPQLHYESKLYKILQGGVGIPHIRWYGQEKDYNVLVMDLLGPSLEDLFNFCSRRFTMKTVLMLADQMISRIEYVHTKNFIHRDIKPDNFLMGIGRHCNKLFLIDFGLAKKYRDNRTRQHIPYREDKNLTGTARYASINAHLGIEQSRRDDMESLGYVLMYFNRTSLPWQGLKAATKKQKYEKISEKKMSTPVEVLCKGFPAEFAMYLNYCRGLRFEEAPDYMYLRQLFRILFRTLNHQYDYTFDWTMLKQKA | Fc1cnc(nc1c1cnn(c1CC1CC1)C)N[C@@H]1CC[C@H](CC1)[NH3+] | 0.0098 | 8.008774 | Cn1ncc(-c2nc(N[C@H]3CC[C@H]([NH3+])CC3)ncc2F)c1CC1CC1 | 0.963368 |
DLLSKFDGLIAERQKLLDSGVTDPFAIVMEQVKSPTEAVIRGKDTILLGTYNYMGMTFDPDVIAAGKEALEKFGSGTYGSRMLNGTFHDHMEVEQALRDFYGTTGAIVFSTGYMANLGIISTLAGKGEYVILDADSHASIYDGCQQGNAEIVRFRHNSVEDLDKRLGRLPKEPAKLVVLEGVYSMLGDIAPLKEMVAVAKKHGAMVLVDEAHSMGFFGPNGRGVYEAQGLEGQIDFVVGTFSKSVGTVGGFVVSNHPKFEAVRLACRPYIFTASLPPSVVATATTSIRKLMTAHEKRERLWSNARALHGGLKAMGFRLGTETCDSAIVAVMLEDQEQAAMMWQALLDGGLYVNMARPPATPAGTFLLRCSICAEHTPAQIQTVLGMFQAAGRAVGVIG | OC[C@@H](C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O | 7,500 | 2.124939 | Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](CO)C(=O)O)c1O | -2.808635 |
SKKRCGVLGATGAVGTRFILLLEQSPLLELVAVGASERSAGKKYRDAVRWKQASPMPASVADLTVRRCAPSEFSDCDIIFSGLDPAGDIEMAFLKANFAVFSNAKNYRLDPIVPLVVPLVNAGHIDVIPAQRKHYGLDKGLIVCNSNCAVVGLVIPAKALIQKFGPIESVSMVTMQAVSGAGGVSSMDIFDNIVPFIPGEEGKIATESRKILGNLNPDLAGFSDQQPLQVSVACNRVPVLDGHTVCASLRFVNRPAPTASQVRDALREYKSEVQLLGCPSAPRQAIHVLDDVDRPQPRLDRDTEAGYACSVGRIREDDSGVFDIQFVALSHNTVLGASGSSILNAESAILKGYI | O=C1CCC(=O)CC1 | 126 | 3.899629 | O=C1CCC(=O)CC1 | -1.670918 |
QLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKISKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | CCCCCc1cc(OC)c(c(c1C(=O)O)O)CC=C(C)C | 0.287 | 6.542118 | CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O | 0.023125 |
LKLPASFDAREQWPQCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHTNAHVSVEVSAEDLLTCCGSMCGDGCNGGYPAEAWNFWTRKGLVSGGLYESHVGCRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKICEPGYSPTYKQDKHYGYNSYSVSNSEKDIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVTGEMMGGHAIRILGWGVENGTPYWLVANSWNTDWGDNGFFKILRGQDHCGIESEVVAGIPRTD | O=N(=O)c1ccc(c2c1cccn2)O | 154.399994 | 3.811353 | O=[N+]([O-])c1ccc(O)c2ncccc12 | -1.727511 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@@H](NC(=O)c1cc(C)cc(c1)C(=O)N(Cc1nc(oc1C)C)C)Cc1ccccc1)O)CC(C)C | 0.00021 | 9.677781 | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(C(=O)N(C)Cc3nc(C)oc3C)c2)cc1 | 2.033333 |
ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTAHIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLYKETNTILSWSFTSKLKSNSTHETNALHFMFNQFSKDQKDLILQGDATTGTDGNLELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIKSPDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN | OC[C@H]1O[C@H](n2nnc(c2)CO)[C@H]([C@H]([C@@H]1O)O)O | 3.3 | 5.481486 | OCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1 | -0.656823 |
MPTLLRVYIDGPHGMGKTTTTQLLVADDIVYVPEPMTYWRVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQCGGSWREDWGQLSGTGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRSMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGE | Cc1cn([C@H]2C[C@@H]([C@]3([C@@H]2C3)CO)O)c(=O)[nH]c1=O | 11.4 | 4.943095 | Cc1cn([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)c(=O)[nH]c1=O | -1.001974 |
PASSGLTDETAFSCCSDPDPSTKDFLLQQTMLRIKDPKKSLDFYTRVLGLTLLQKLDFPAMKFSLYFLAYEDKNDIPKDKSEKTAWTFSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGKMKGLAFIQDPDGYWIEILNPNKIATII | COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C | 18 | 4.744728 | COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | -1.129144 |
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETNKFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA | O=C(NC1(CC1)C(=O)O)N[C@H](C(=O)O)CCCCNC(=O)c1ccc(cc1)I | 0.318 | 6.497573 | O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)NC1(C(=O)O)CC1 | -0.005432 |
VKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVRFMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLVKFDPDAPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGLED | OC[C@H]1C[NH2+]C[C@H]([C@@H]1O)O | 0.019 | 7.721246 | OC[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O | 0.77904 |
LSRYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQEEKELLKRIQIDSSDFLSTEEKEFLKKLQIDIRDSLSEEEKELLNRIQVDSSNPLSEKEKEFLKKLKLDIQPYDINQRLQDTGGLIDSPSINLDVRKQYKRDIQNIDALLHQSIGSTLYNKIYLYENMNINNLTATLGADLVDSTDNTKINRGIFNEFKKNFKYSISSNYMIVDINERPALDNERLKWRIQLSPDTRAGYLENGKLILQRNIGLEIKDVQIIKQSEKEYIRIDAKVVPKSKIDTKIQEAQLNINQEWNKALGLPKYTKLITFNVHNRYASNIVESAYLILNEWKNNIQSDLIKKVTNYLVDGNGRFVFTDITLPNIAEQYTHQDEIYEQVHSKGLYVPESRSILLHGPSKGVELRNDSEGFIHEFGHAVDDYAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLTSYGRTNEAEFFAEAFRLMHSTDHAERLKVQKNAPKTFQFINDQIKFIINSLV | ONC(=O)[C@@H](C1CCOCC1)NS(=O)(=O)c1ccc(c(c1)C)F | 0.024 | 7.619789 | Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCOCC2)ccc1F | 0.713997 |
HIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTF | N#Cc1ccc(cc1)c1cnc2n(n1)c(nn2)CC1=CN=C2[C@H]1C=CC=N2 | 0.004 | 8.39794 | N#Cc1ccc(-c2cnc3nnc(CC4=CN=C5N=CC=C[C@@H]45)n3n2)cc1 | 1.212854 |
MKLFAQGTSLDLSHPHVMGILNVTPNSLIDAVKHANLMINAGATIIDVGGESTRPGAAEVSVEEELQRVIPVVEAIAQRFEVWISVDTSKPEVIRESAKVGAHIINDIRSLSEPGALEAAAETGLPVCLMHMQGNPKTMQEAPKYDDVFAEVNRYFIEQIARCEQAGIAKEKLLLDPGFGFGKNLSHNYSLLARLAEFHHFNLPLLVGMSRKSMIGQLLNVGPSERLSGSLACAVIAAMQGAHIIRVHDVKETVEAMRVVEATLSAKENKRYE | N=c1[nH]c2nc([nH]c2c(=O)[nH]1)SCCc1ccc(cc1)S(=O)(=O)N | 4.6 | 5.337242 | N=c1[nH]c(=O)c2[nH]c(SCCc3ccc(S(N)(=O)=O)cc3)nc2[nH]1 | -0.749295 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQ | CC[C@@H]1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1cccc2c1cccc2N(C)C)CCCNC(=N)N | 0.1 | 7 | CCC1CCN(C(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1 | 0.316664 |
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMTKQSEEGVTFMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYFA | CNC1=N[C@H]2C(=N1)C(=c1c(=C2)c(=O)[nH]c(=N)[nH]1)CC[NH2+]CC1CCCC1 | 0.002 | 8.69897 | CNC1=N[C@@H]2C=c3c(=O)[nH]c(=N)[nH]c3=C(CC[NH2+]CC3CCCC3)C2=N1 | 1.405838 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(Nc1ccc(cc1)S(=O)(=O)N)NC1CCCC1 | 0.226 | 6.645892 | NS(=O)(=O)c1ccc(NC(=O)NC2CCCC2)cc1 | 0.089652 |
GKTFFGQPLGLSTLFMTEMWERFSYYGMRAILLYYMWFLISTGDLHITRATAASIMAIYASMVYLSGTIGGFVADRIIGARPAVFWGGVLIMLGHIVLALPFGASALFGSIILIIIGTGFLKPNVSTLVGTLYDEHDRRRDAGFSIFVFGINLGAFIAPLIVGAAQEAAGYHVAFSLAAIGMFIGLLVYYFGGKKTLDPHYLRPTDPLAPEEVKPLLVKVSLAVAGFIAIIVVMNLVGWNSLPAYINLLTIVAIAIPVFYFAWMISSHLRVVSYIPLFIAAVLFWAIEEQGSVVLATFAAERVDSSWFPVSWFQSLNPLFIMLYTPFFAWLWTAWPSSPTKFAVGLMFAGLSFLLMAIPGALYGTSGKVSPLWLVGSWALVILGEMLISPVGLSVTTKLSQMMSMWFLSSSVGSALNAQLVTLYNAKSEVAYFSYFGLGSVVLGIVLVFLSKRIQGL | NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])C | 6,890 | 2.161781 | C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O | -2.785016 |
DVYAQEKQDFVQHFSQIVRVLTEDEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYK | OP(=O)(C(P(=O)(O)O)(Cn1cncc1)O)O | 0.0859 | 7.066007 | O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O | 0.358979 |
AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS | OC[C@H]1O[C@@H](Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@H]1O)O)O | 14.1 | 4.850781 | O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 | -1.061155 |
AALKDQLIHNLLKEEHVPQNKITVVGVGAVGMACAISILMKDLADELALVDVMEDKLKGEMMDLQHGSLFLRTPKIVSGKDYSVTANSKLVIITAGARQLNLVQRNVNIFKFIIPNVVKYSPHCKLLVVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHALSCHGWILGEHGDSSVPVWSGMNVAGVSLKTLHPELGTDADKEQWKQVHKQVVDSAYEVIKLKGYTTWAIGLSVADLAESIMKNLRRVHPISTMLKGLYGIKEDVFLSVPCVLGQNGISDVVKVTLTSEEEAHLKKSADTLWGIQKELQF | COc1cc(OC[C@H]([C@H]([C@@H]([C@@H](COc2cc(F)cc(c2)c2ccc(cn2)C(=O)O)O)O)O)O)c(cc1NC(=O)CSc1ccc(cn1)C(=O)O)Cl | 0.068 | 7.167491 | COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(-c3ccc(C(=O)O)cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1 | 0.424039 |
SDGDTAMKAFNDTFWDPNAKMFWKDSKREKHQDFWVEAELWELVMDAYQHTSDPALKAELKTQIDDVYDGTVAKYGQDWTNNPFNDDIMWWAMGSARAYQITGNPRYLEAARDHFDFVYDTQWDEEFANGGIWWLNSDHNTKNACINFPAAQAALYLYDITKDEHYLNAATKIFRWGKTMLTDGNGKVFDRIEIEHGAVPDATHYNQGTYIGSAVGLYKATGNAVYLDDAVKAAKFTKNHLVDSNGVLNYEGPNGDLKGGKTILMRNLAHLQKTLDETGQYPEFSAEFDEWLAFNIEMAWSHQNSDHIVDGNWAGGTYESWSSAAAVQALNG | OC[C@H]1O[C@H](SC[C@H]2C[NH2+]C[C@H]([C@@H]2O)O)[C@H]([C@H]([C@@H]1O)O)O | 0.9 | 6.045757 | OC[C@H]1O[C@H](SC[C@H]2C[NH2+]C[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | -0.295081 |
VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD | Nc1scc(n1)c1ccc(cc1)Cc1ccccc1 | 2 | 5.69897 | Nc1nc(-c2ccc(Cc3ccccc3)cc2)cs1 | -0.517399 |
VHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVH | COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1F)NC(=O)[C@H]1C(=[N+](N(C1=O)c1ccccc1)C)C | 0.001 | 9 | COc1cc2nccc(Oc3ccc(NC(=O)[C@@H]4C(=O)N(c5ccccc5)[N+](C)=C4C)cc3F)c2cc1OC | 1.598822 |
MTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDSIDVYGDIQFLNQIKEDIQSIEKYPYEYHHFQSDRRIMMALQHVAQHKNIAFQSFYNLIDTVYKDQHFTMFETDAELFGYCYGVAGTVGEVLTPILSDHETHQTYDVARRLGESLQLINILRDVGEDFENERIYFSKQRLKQYEVDIAEVYQNGVNNHYIDLWEYYAAIAEKDFRDVMDQIKVFSIEAQPIIELAARIYIEILDEVRQANYTLHERVFVEKRKKAKLFHEINSKY | OP(=O)([C@H](S(=O)(=O)O)CCCc1cccc(c1)Oc1ccccc1)O | 0.0015 | 8.823909 | O=P(O)(O)[C@@H](CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)O | 1.485933 |
ESQLDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAGYQSLKKIEDCIRAGQHGRALMEACNEFYTRIPHDFGLRTPPLIRTQKELSEKIQLLEALGDIEIAIKLVKTELQSPEHPLDQHYRNLHCALRPLDHESYEFKVISQYLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDLHNRMLLWHGSRMSNWVGILSHGLRIAPPEAPITGYMFGKGIYFADMSSKSANYCFASRLKNTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHFVTLNGSTVPLGPASDTGILNGYTLNYNEYIVYNPNQVRMRYLLKVQFNFLQLW | COCCCN1Cc2c(C1=O)c(ccc2)C(=O)N | 0.125 | 6.90309 | COCCCN1Cc2cccc(C(N)=O)c2C1=O | 0.254537 |
GSHMAKTVILDHDGNKDDFVAMILLLSNPKKVNLIGCICTDADCFVENGFDVTGKIMCAMHRLIKTPLFPIGKSTATAVNAFPTEWRFSAKNLDDMPFLNIVEDVALWEKLKPENEAHNGQQLLADLVMKSKEKVTVCVTGPLSNMAWCIEKYGEAFTSKVEECVIMGGAVDVGGNVFLPTTDGSAEWNIYWDPPAAKKVLCCPNIRCVLFSLDATNTVPVRSVDVKGFGAQNQYLLSQMVGTMWAMSTHEEILRDGDAYYAWDALTAAYILEPTIATLEPVALDVDVSKGKSEGRTPRASGKPCVHVARNPSKQMFHDLVFASTRVC | OC[C@H]1[NH2+][C@H]([C@@H]([C@@H]1O)O)[C@H]1C=Nc2c1ncnc2N | 0.0009 | 9.045757 | Nc1ncnc2c1N=C[C@@H]2[C@@H]1[NH2+][C@H](CO)[C@@H](O)[C@H]1O | 1.628156 |
PQISLWQRPVVTARIGGQLIEVLLDTGADDTVIEDIDLPGKWSPKMIAGIGGFVKVRQYDQILIEFCGKKAIGSVLVGPTPANVIGRNIMSQIGCTLNF | CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C | 0.000059 | 10.229148 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 | 2.386802 |
NLDADLYGYRWARDNVGQSGATIYRLYGKPNAPELFLKHGKGSVANDVTDEMVRLNWLTAFMPLPTIKHFIRTPDDAWLLTTAIPGKTAFQVLEEYPDSGENIVDALAVFLRRLHSIPVCNCPFNSDRVFRLAQAQSRMNNGLVDASDFDDERNGWPVEQVWKEMHKLLPFSPDSVVTHGDFSLDNLIFDEGKLIGCIDVGRVGIADRYQDLAILWNCLGEFSPSLQKRLFQKYGIDNPDMNKLQFHLMLDEFF | Nc1ncnc2c1c(nn2C(C)(C)C)c1cccc2c1cccc2 | 21.5 | 4.667562 | CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21 | -1.178613 |
SHMIQAYLGLGSNIGDRESQLNDAIKILNEYDGISVSNISPIYETAPVGYTEQPNFLNLCVEIQTTLTVLQLLECCLKTEECLHRIRKERWGPRTLDVDILLYGEEMIDLPKLSVPHPRMNERAFVLIPLNDIAANVVEPRSKLKVKDLVFVDDSVKRYK | OCCn1c(S)nc2c1c(=O)[nH]c(=N)[nH]2 | 16.700001 | 4.777284 | N=c1[nH]c(=O)c2c(nc(S)n2CCO)[nH]1 | -1.108273 |
VVGGTDADEGEWPWQVSLHALGQGHICGASLISPNWLVSAAHCYIDDRGFRYSDPTQWTAFLGLHDQSQRSAPGVQERRLKRIISHPFFNDFTFDYDIALLELEKPAEYSSMVRPICLPDASHVFPAGKAIWVTGWGHTQYGGTGALILQKGEIRVINQTTCENLLPQQITPRMMCVGFLSGGVDSCQGDSGGPLSSVEADGRIFQAGVVSWGDGCAQRNKPGVYTRLPLFRDWIKENTGV | NC(=N)c1ccc(cc1)Oc1nc(ccc1NS(=O)(=O)c1ccc2c(c1)cccc2)Oc1ccc(cc1)C(=N)N | 0.04 | 7.39794 | N=C(N)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)c(Oc3ccc(C(=N)N)cc3)n2)cc1 | 0.571775 |
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | C[NH2+][C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O | 0.008 | 8.09691 | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 1.01987 |
SQEESTLIERATATINSIPISEDYSVASAALSSDGRIFTGVNVYHFTGGPCAELVVLGTAAAAAAGNLTCIVAIGNENRGILSPCGRCRQVLLDLHPGIKAIVKDSDGQPTAVGIRELLPSGYVWE | CN(C(=N)N)CC[C@H]([NH3+])CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N1C=C[C@](NC1=O)(O)[NH3+] | 21 | 4.677781 | CN(CC[C@H]([NH3+])CC(=O)N[C@H]1C=C[C@H](N2C=C[C@@]([NH3+])(O)NC2=O)O[C@@H]1C(=O)O)C(=N)N | -1.172062 |
IVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI | CCCCCCCCCCCC(=O)O | 5.81 | 5.235824 | CCCCCCCCCCCC(=O)O | -0.814312 |
TTFLIKHKASGKFLHPYGGSSNPANNTKLVLHSDIHERMYFQFDVVDERWGYIKHVASGKIVHPYGGQANPPNETNMVLHQDRHDRALFAMDFFNDNIMHKGGKYIHPKGGSPNPPNNTETVIHGDKHAAMEFIFVSPKNKDKRVLVYA | OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)O)[NH3+] | 57 | 4.244125 | [NH3+][C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O | -1.450069 |
HHHRKGIILAGGSGTRLHPATLAISKQLLPVYDKPMIYYPLSTLMLAGIREILIISTPQDTPRFQQLLGDGSNWGLDLQYAVQPSPDGLAQAFLIGESFIGNDLSALVLGDNLYYGHDFHELLGSASQRQTGASVFAYHVLDPERYGVVEFDQGGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSPRGELEITDVNRAYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLENRQGLKVACPEEIAYRQKWIDAAQLEKLAAPLAKNGYGQYLKRLLTETVY | CCCCN1C(=O)NC(=O)[C@@H](C1=N)N(S(=O)(=O)c1ccccc1)C | 0.074 | 7.130768 | CCCCN1C(=N)[C@@H](N(C)S(=O)(=O)c2ccccc2)C(=O)NC1=O | 0.400497 |
Subsets and Splits
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Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.