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 |
|---|---|---|---|---|---|
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTTDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGEC | OC(=O)C[C@H]1[C@H](C[NH2+][C@@H]1C(=O)O)C(=C)C | 0.16 | 6.79588 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O | 0.185807 |
NIPGAILHSLAELQDGLNAMIDPSWRAVRSLDNWALAITMESTELLDSYPWKWWKNLNATPDLANVRIELVDIFHFSLSGAMQMRSTPDDEIPAASLKPLKEVMTTFLPAKECTSDPYGFVFFPLTDTQNAIASFRNIIQLANAYRFDVIIECIIYAAEDLGFNLVAYYIAKHTLNCIRQLSGYKDGSYVKVNNGVEDNSLLHNCIKDVSLDEVLDADKYVQAWNSIMANVYEAFQIKESDRKDAERWFALAKENRL | OC1=CCN(C(=O)N1)[C@H]1C[C@@H]([C@H](O1)CO[P@@](=O)(N[P@](=O)(OP(=O)(O)O)O)O)O | 0.8 | 6.09691 | O=C1NC(O)=CCN1[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)N[P@@](=O)(O)OP(=O)(O)O)O1 | -0.262288 |
ASVSARTLHFGTSATYAPYEFVDADNKIVGFDIDVANAVCKEMQAECSFTNQSFDSLIPSLRFKKFDAVIAGMDMTPKREQQVSFSQPYYEGLSAVVVTRKGAYHTFADLKGKKVGLENGTTHQRYLQDKQQAITPVAYDSYLNAFTDLKNNRLEGVFGDVAAIGKWLKNNPDYAIMDERASDPDYYGKGLGIAVRKDNDALLQEINAALDKVKASPEYAQMQEKWFT | NC(=N)NCCC[C@@H](C(=O)O)[NH3+] | 2.9 | 5.537602 | N=C(N)NCCC[C@H]([NH3+])C(=O)O | -0.620849 |
MPPITQQATVTAWLPQVDASQITGTISSLESFTNRFYTTTSGAQASDWIASEWQALSASLPNASVKQVSHSGYNQKSVVMTITGSEAPDEWIVIGGHLDSTIGSHTNEQSVAPGADDDASGIAAVTEVIRVLSENNFQPKRSIAFMAYAAEEVGLRGSQDLANQYKSEGKNVVSALQLDMTNYKGSAQDVVFITDYTDSNFTQYLTQLMDEYLPSLTYGFDTCGYACSDHASWHNAGYPAAMPFESKFNDYNPRIHTTQDTLANSDPTGSHAKKFTQLGLAYAIEMGSATG | [NH3+][C@H](P(=O)(O)O)CC(C)C | 6.6 | 5.180456 | CC(C)C[C@H]([NH3+])P(=O)(O)O | -0.849807 |
MDYDELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNTLPRIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLCAKSLAYAAPELIQGKSYLGSEADVWSMGILLYVLMCGFLPFDDDNVMALYKKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLLAKKARG | C[NH+]1CCN(CC1)c1ccc(cc1)n1ncc(c1)c1ccncc1OCC1CC[NH2+]CC1 | 0.002 | 8.69897 | C[NH+]1CCN(c2ccc(-n3cc(-c4ccncc4OCC4CC[NH2+]CC4)cn3)cc2)CC1 | 1.405838 |
MKLFAQGTSLDLSHPHVMGILNVTNSLIDAVKHANLMINAGATIIDVGGESTRPGAAEVSVEEELQRVIPVVEAIAQRFEVWISVDTSKPEVIRESAKVGAHIINDIRSLSEPGALEAAAETGLPVCLMHMQGNPKTMQEAPKYDDVFAEVNRYFIEQIARCEQAGIAKEKLLLDPGFGFGKNLSHNYSLLARLAEFHHFNLPLLVGMSRKSMIGQLLNVGPSERLSGSLACAVIAAMQGAHIIRVHDVKETVEAMRVVEATLSAKERYE | N=c1[nH]c(=O)c2c([nH]1)n(C)cn2 | 58 | 4.236572 | Cn1cnc2c(=O)[nH]c(=N)[nH]c21 | -1.454911 |
PAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPLNGSGRLLVAARLGTTRLLDNIAIEIGTFAG | CN(S(=O)(=O)c1cscc1)C | 3,200 | 2.49485 | CN(C)S(=O)(=O)c1ccsc1 | -2.571493 |
GREQWASRLGFILAAMGSAVGLGNIWRFSYVTGENGGAAFLLVYLGFIALIGIPIVLAEFTIGRRAQSDAVGSFEKLAPGKPWKVAGLMGVAAGFLILSFYGVIAGWILFYLFNYITGQLWSAPAEGFGGFFEGFIANPTLPLFWQALFMIATIWIVAIGVKKGIERSNKILMPLLGVLLIALAIYSLTLGGAKEGLAFLFSPDWSALKDPGVYLAAISQAFFTLSLGMGALITYGSYVSKDSRLPGAAVSVAGLDTAFAIIAGIMIFPAVFALGLSPSGGPGLVFVVLPDIFDSIRLGPIVGIAFFILLGAAALSSAVSLLEVPVAYFMRKFDWSRKQAAITLGVIITLLGIPSSLSFGVLGEVTIIPGLNIFDSVDFIASSVFLPLGGMIIALFIGWGWKTSDALAESDLTDSVWGKLWILSLRFIAPIAILIVFLSAF | OC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)[NH3+] | 4.8 | 5.318759 | [NH3+][C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)O | -0.761144 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKE | Oc1cc(O)c(cc1C(=O)N1CCC[C@@H]1c1ccccc1C)Cl | 0.01 | 8 | Cc1ccccc1[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O | 0.957743 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCC[C@@H](C(C)(C)C)C(=O)Nc1ccc(cc1)S(=O)(=O)N | 0.0101 | 7.995678 | CCC[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)C | 0.954972 |
LQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLGPVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTWKDAIRTILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKEGKNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEMGEEVLKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVKTATRVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMNLPLQVKANRVLISPVEIELDAIYPGENIQINFGLQKAPVKFVRFQFVLTIEK | CC(=O)N[C@H]1C[NH2+]C[C@H]([C@H]([C@@H]1O)O)O | 11 | 4.958607 | CC(=O)N[C@H]1C[NH2+]C[C@@H](O)[C@@H](O)[C@@H]1O | -0.99203 |
STPGAQQVLFRTGIAAVNSTNHLRVYFQDVYGSIRESLYEGSWANGTEKNVIGNAKLGSPVAATSKELKHIRVYTLTEGNTLQEFAYDSGTGWYNGGLGGAKFQVAPYSCIAAVFLAGTDALQLRIYAQKPDNTIQEYMWNGDGWKEGTNLGGALPGTGIGATSFRYTDYNGPSIRIWFQTDDLKLVQRAYDPHKGWYPDLVTIFDRAPPRTAIAATSFGAGNSSIYMRIYFVNSDNTIWQVWDHGKGYHDKGTITPVIQGSEVAIISWGSFANNGPDLRLYFQNGTYISAVSEWVWNRAHGSQLGRSALPPA | CO[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O | 251 | 3.600326 | CO[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | -1.862795 |
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSLTKQSEEGVTFKSHSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYF | CNC1=NC2=Cc3c(CC2=N1)c(=O)[nH]c(n3)NC | 28.049999 | 4.552067 | CNC1=NC2=Cc3nc(NC)[nH]c(=O)c3CC2=N1 | -1.252654 |
EYSPNTQQGRTSIVHLFEWRWVDIALECERYLAPKGFGGVQVSPPNENVAIYNPFRPWWERYQPVSYKLCTRSGNEDEFRNMVTRCNNVGVRIYVDAVINHMCGNAVSAGTSSTCGSYFNPGSRDFPAVPYSGWDFNDGKCKTGSGDIENYNDATQVRDCRLTGLLDLALEKDYVRSKIAEYMNHLIDIGVAGFRLDASKHMWPGDIKAILDKLHNLNSNWFPAGSKPFIYQEVIDLGGEPIKSSDYFGNGRVTEFKYGAKLGTVIRKWNGEKMSYLKNWGEGWGFVPSDRALVFVDNHDNQRGHGAGGASILTFWDARLYKMAVGFMLAHPYGFTRVMSSYRWPRQFQNGNDVNDWVGPPNNNGVIKEVTINPDTTCGNDWVCEHRWRQIRNMVIFRNVVDGQPFTNWYDNGSNQVAFGRGNRGFIVFNNDDWSFSLTLQTGLPAGTYCDVISGDKINGNCTGIKIYVSDDGKAHFSISNSAEDPFIAIHAESKL | Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O | 110 | 3.958607 | O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 | -1.633109 |
AASGVATNTPTANDEEYITPVTIGGTTLNLNFDTGSADLWVFSTELPASQQSGHSVYNPSATGKELSGYTWSISYGDGSSASGNVFTDSVTVGGVTAHGQAVQAAQQISAQFQQDTNNDGLLGLAFSSINTVQPQSQTTFFDTVKSSLAQPLFAVALKHQQPGVYDFGFIDSSKYTGSLTYTGVDNSQGFWSFNVDSYTAGSQSGDGFSGIADTGTTLLLLDDSVVSQYYSQVSGAQQDSNAGGYVFDCSTNLPDFSVSISGYTATVPGSLINYGPSGDGSTCLGGIQSNSGIGFSIFGDIFLKSQYVVFDSDGPQLGFAPQA | CNC(=O)C(C([C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)CC(C)C)(O)O)(F)F | 0.001 | 9 | CNC(=O)C(F)(F)C(O)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C | 1.598822 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1csc(n1)C(C)C)C)O)Cc1ccccc1)OCc1cncs1 | 0.000015 | 10.823909 | CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 | 2.768091 |
LSRYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQEEKELLKRIQIDSSDFLSTEEKEFLKKLQIDIRDSLSEEEKELLNRIQVDSSNPLSEKEKEFLKKLKLDIQPYDINQRLQDTGGLIDSPSINLDVRKQYKRDIQNIDALLHQSIGSTLYNKIYLYENMNINNLTATLGADLVDSTDNTKINRGIFNEFKKNFKYSISSNYMIVDINERPALDNERLKWRIQLSPDTRAGYLENGKLILQRNIGLEIKDVQIIKQSEKEYIRIDAKVVPKSKIDTKIQEAQLNINQEWNKALGLPKYTKLITFNVHNRYASNIVESAYLILNEWKNNIQSDLIKKVTNYLVDGNGRFVFTDITLPNIAEQYTHQDEIYEQVHSKGLYVPESRSILLHGPSKGVELRNDSEGFIHEFGHAVDDYAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLTSYGRTNEAEFFAEAFRLMHSTDHAERLKVQKNAPKTFQFINDQIKFIINS | CO[C@@H](c1ccc(cc1)F)C[C@@H](C(=O)NO)CCCC[NH2+]Cc1ccc(cc1)F | 0.00058 | 9.236572 | CO[C@H](C[C@H](CCCC[NH2+]Cc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 | 1.750483 |
RPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVNLHVLGGRQMHWPPG | O[C@@H]1[C@@H](CO[P@@](=O)(NCCC2=c3ccccc3=NC2)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 0.061 | 7.21467 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)NCCC2=c3ccccc3=NC2)[C@@H](O)[C@H]1O | 0.454284 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKEASTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKEE | NC(=N)c1cc2c(s1)nccc2 | 63 | 4.200659 | N=C(N)c1cc2cccnc2s1 | -1.477934 |
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYMDDVVDADEYLIP | CO[C@H]1CCN(C[C@H]1F)c1nccc(n1)Nc1ncc2c(c1)n(c(n2)[C@H](O)C)[C@H](C(F)(F)F)C | 0.0014 | 8.853872 | CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc([C@@H](C)O)n4[C@@H](C)C(F)(F)F)n2)C[C@H]1F | 1.505142 |
TSENRAQVAARQHNRKIVEQYMHTRGEARLKRHLLFTEDGVGGLWTTDSGQPIAIRGREKLGEHAVWSLQCFPDWVWTDIQIFETQDPNWFWVECRGEGAIVFPGYPRGQYRNHFLHSFRFENGLIKEQREFMNPCEQFRSLGIEVPEVRRDGLPS | Brc1ccc(c(c1)C(=O)O)N[C@@H]1CCC[NH2+]C1 | 8.55 | 5.068034 | O=C(O)c1cc(Br)ccc1N[C@@H]1CCC[NH2+]C1 | -0.921879 |
FPVRTVTVVVPFAKGGPTDTVARLITAEMAKTLGQPIEIENMLGAGGTLAATRVAHAAPDGHTLIVGHLGTHGAAVALFPKLAYRPDKDFTPVALLTEMPVLLLARKQFPPKDLSEFASYVESHTDNLNVAHAGFGSVSYASCLLLNRLLKVDPTGVPFSGTGPALQALVEGQVDYMCDQIVNAVPALREGKVKAYVIAASERDPVVPDVPTAREAGLPGFQVGAWTGLFAPRGTPEPIVAKLNAAVSRALDQSDVRTRLTDLGALVPRPEQRAPVVLAQLVQEEISRWEDVVE | OC(=O)C[C@H](C(=O)O)O | 0.021 | 7.677781 | O=C(O)C[C@@H](O)C(=O)O | 0.751175 |
TMPRWVPLLLGLLGSTTCGMLLYAWSVFIKPLNAESRAEIAMAFAICCLIFGLMTFPAGRLSDKMGPRKVVMTGGVLLAIGFILSGFIQSKYQLYITYGVIAGFGGGMIYLPPIATAPKWWPDRRALATGFAVVGLGLGSFLMGPLATYIIEWRYVFWYCGVAMGIMALIAGAFLEPPPAGWKPAGAAPKVTRDWTYEEAKGDTKFWLLYLAYFCGSFAGLMVIGHLAGFGRDAGLTAMAAAGAVSSLAFSNAATRILSGWFVDKIGIRVYFAALFALQTAAMIAIFQLGGSVVGLSIVAIVIGWNYGAMFTLFPATCLQFYGPTAQGSNYGLLFTACGLAGFAGPWVGGWLKDTTGTYYLPFLCAAALCALGTAIVFMTKPPEKKHALELEVLFQ | OC(=O)c1ccccc1S | 120 | 3.920819 | O=C(O)c1ccccc1S | -1.657334 |
TLKFMTASSPLSPKDPNEKLILQRLEKETGVHIDWTNYQSDFAEKRNLDISSGDLPDAIHNDGASDVDLMNWAKKGVIIPVEDLIDKYMPNLKKILDEKPEYKALMTAPDGHIYSFPWIEELGDGKESIHSVNDMAWINKDWLKKLGLEMPKTTDDLIKVLEAFKNGDPNGNGEADEIPFSFISGNGNEDFKFLFAAFGIGDNDDHLVVGNDGKVDFTADNDNYKEGVKFIRQLQEKGLIDKEAFEHDWNSYIAKGHDQKFGVYFTWDKNNVTGSNESYDVLPVLAGPSGQKHVARTNGMGFARDKMVITSVNKNLELTAKWIDAQYAPLQSVQNNWGTYGDDKQQNIFELDQASNSLKHLPLNGTAPAELRQKTEVGGPLAILDSYYGKVTTMPDDAKWRLDLIKEYYVPYMSNVNNYPRVFMTQEDLDKIAHIEADMNDYIYRKRAEWIVNGNIDTEWDDYKKELEKYGLSDYLAIKQKYYDQYQA | OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(OC[C@@]1(O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]([C@H]([C@@H]1O)O)CO)CO[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO | 0.3 | 6.522879 | OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 0.010792 |
GPVIRVAGDSTAVGEGGRWMKEMVEAWGKKTGTRVEYIDSPADTNDRLALYQQYWAARSPDVDVYMIDVIWPGIVAPHALDLKPYLTEAELKEFFPRIVQNNTIRGKLTSLPFFTDAGILYYRKDLLEKYGYTSPPRTWNELEQMAERVMEGERRAGNRDFWGFVFQGKPYEGLTCDALEWIYSHGGGRIVEPDGTISVNNGRAALALNRAHGWVGRIAPQGVTSYAEEEARNVWQQGNSLFMRNWPYAYALGQAEGSPIRGKFGVTVLPKASADAPNAATLGGWQLMVSAYSRYPKEAVDLVKYLASYEVQKDNAVRLSRLPTRPALYTDRDVLARNPWFRDLLPVFQNAVSRPSDVAGARYNQVSEAIWTEVHSVLTGRKKGEQAVRDLEARIRRILRHHHH | OC[C@H]1O[C@H](OC[C@H]2O[C@@]([C@H]([C@@H]2O)O)(O)CO)[C@@H]([C@H]([C@@H]1O)O)O | 48.299999 | 4.316053 | OC[C@H]1O[C@H](OC[C@H]2O[C@@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -1.403958 |
NQCTVQVRLELGHRAQLRKKPTTEGFTHDWMVFVRGPEQCDIQHFVEKVVFWLHDSFPKPRRVCKEPPYKVEESGYAGFIMPIEVHFKNKEEPRKVCFTYDLFLNLEGNPPVNHLRCEKLTFNNPTTEFRYKLLRAGGVMVM | N#Cc1ccc(cc1)C(=O)NC1=CC=C2C(=NC(=N2)C[NH+]2CCCCC2)C1 | 6.1 | 5.21467 | N#Cc1ccc(C(=O)NC2=CC=C3N=C(C[NH+]4CCCCC4)N=C3C2)cc1 | -0.827873 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSASSRIITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=N)c1ccccc1 | 566 | 3.247184 | N=C(N)c1ccccc1 | -2.089187 |
GVCDGKYYEKIDGFLSDIECDVLINAAIKKGLIPKSRNSEQTWFMPGEHEVIDKIQKKTREFLNSKKHCIDKYNFEDVQVARYKPGQYYYHHYDGDDCDDACPKDQRLATLMVYLKAPEEGGGGETDFPTLKTKIKPKKGTSIFFWVADPVTRKLYKETLHAGLPVKSGEKIIANQWIRAV | OC(=O)CCC(=O)C(=O)O | 746 | 3.127261 | O=C(O)CCC(=O)C(=O)O | -2.166067 |
MRYGHFDDAAREYVITTPHTPYPWINYLGSEQFFSLLSHQAGGYSFYRDAKMRRLTRYRYNNIPADAGGRYLYVNDGGDVWTPSWLPVKADLDHFEARHGLGYSRITGERNGLKVETLFFVPLGENAEVQKVTVTNTSDAPKTATLFSFVEFCLWNAQDDQTNYQRNLSIGEVEVEQDGPHGSAIYHKTEYRERRDHYAVFGVNTRADGFDTDRDTFVGAYNSLGEASVPRAGKSADSVASGWYPIGSHSVAVTLQPGESRDLVYVLGYLENPDEEKWADDAHQVVNKAPAHALLGRFATSEQVDAALEALNSYWTNLLSTYSVSSTDEKLDRMVNIWNQYQCMVTFNMSRSASFFETGIGRGMGFRDSNQDLLGFVHLIPERARERIIDIASTQFADGSAYHQYQPLTKRGNNDIGSGFNDDPLWLIAGVAAYIKESGDWGILDEPVPFDNEPGSEVPLFEHLTRSFQFTVQNRGPHGLPLIGRADWNDCLNLNCFSTTPGESFQTTENQAGGVAESVFIAAQFVLYGAEYATLAERRGLADVATEARKYVDEVRAAVLEHGWDGQWFLRAYDYYGNPVGTDAKPEGKIWIEPQGFAVMAGIGVGEGPDDADAPAVKALDSVNEMLGTPHGLVLQYPAYTTYQIELGEVSTYPPGYKENGGIFCHNNPWVIIAETVVGRGAQAFDYYKRITPAYREDISDTHKLEPYVYAQMIAGKEAVRAGEAKNSWLTGTAAWNFVAVSQYLLGVRPDYDGLVVDPQIGPDVPSYTVTRVARGATYEITVTNSGAPGARASLTVDGAPVDGRTVPYAPAGSTVRVEVTV | OC[C@H]1C[NH2+]C[C@H]([C@@H]1O)O | 0.75 | 6.124939 | OC[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O | -0.244319 |
ASAWPEEKNYHQPAILNSSALRQIAEGTSISEMWQNDLQPLLIERYPGSPGSYAARQHIMQRIQRLQADWVLEIDTFLSQTPYGYRSFSNIISTLNPTAKRHLVLACHYDSKYFSHWNNRVFVGATDSAVPCAMMLELARALDKKLLSLKPDLSLQLIFFDGEEAFLHWSPQDSLYGSRHLAAKMASTPHPPGARGTSQLHGMDLLVLLDLIGAPNPTFPNFFPNSARWFERLQAIEHELHELGLLKDHSLEGRYFQNYSYGGVIQDDHIPFLRRGVPVLHLIPSPFPEVWHTMDDNEENLDESTIDNLNKILQVFVLEYLHL | CC(=O)NCCc1cnc[nH]1 | 17 | 4.769551 | CC(=O)NCCc1cnc[nH]1 | -1.11323 |
RGSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA | CCCCCCCCCCCCCCCC(=O)O | 0.083 | 7.080922 | CCCCCCCCCCCCCCCC(=O)O | 0.368541 |
NLPARICRDIELFHFDIGPFENMWPGIFVYMIHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNNGLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLHNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKRDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLNQWEKVIR | COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)Oc1cnc2c(n1)cccc2 | 0.004 | 8.39794 | COc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3)c2cc1OC | 1.212854 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGEQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTR | OC[C@@H]1C[C@H](C[N@@H+]1CC(=O)Nc1ccc(cc1F)n1ccccc1=O)NC(=O)c1ccc(s1)Cl | 0.095 | 7.022276 | O=C(C[N@H+]1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1CO)Nc1ccc(-n2ccccc2=O)cc1F | 0.330945 |
GSARLKGITLRIGVIESVPFTIVANVNTTKLTGYVLDLIEYLRDKMGFVADVQLAPPNTSYTGLVLALANGDYDIAIGDITVTSARREIVAFSNSISDNSMRILMRKGTLIDGMDDLKNGKIPYNRIGIRIGTAGEDYYLREISGGSRNFYPLKSRQEMYDSLLAGIIDVSFMDIGTAEYVTNNIYCNLTLVGEDFDKSTFGIVTPKEWLYAKDLDVNILSLRETGILDNLKKKWFQTKACP | OC(=O)CC[C@@H](C(=O)O)[NH3+] | 0.2 | 6.69897 | [NH3+][C@@H](CCC(=O)O)C(=O)O | 0.12368 |
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | CC(C[C@@H](C(=O)NCC(=O)N)N[P@@](=O)(CNC(=O)OCc1ccccc1)O)C | 0.57 | 6.244125 | CC(C)C[C@H](N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)NCC(N)=O | -0.167911 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | O=C(N[C@H]([C@@H](C(=O)N1CSC([C@H]1C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(C)C)O)Cc1ccccc1)COc1c(C)cc(cc1C)NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2 | 0.00016 | 9.79588 | Cc1cc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O | 2.109044 |
MELIRIAMKKDLENDNSLMNKWATVAGLKNPNPLYDFLNHDGKTFNEFSSIVNIVKSQYPDREYELMKDYCLNLDVKTKAARSALEYADANMFFEIEDVLIDSMISCSNMKSKEYGKVYKIHRELSNSVITEFEAVKRLGKLNIKTPEMNSFSRLLLLYHYLSTGNFSPMAQLIKQIDLSEISENMYIRNTYQTRVHVLMSNIKLNENSLEECREYSKKALESTNILRFQVFSYLTIGNSLLFSNYELAQENFLKGLSISVQNENYNMIFQQALCFLNNVWRKENKWINFESDSIMDLQEQAHCFINFNENSKAKEVLDKLDLLVHNDNELAMHYYLKGRLEQNKACFYSSIEYFKKSNDKFLIRLPLLELQKMGENQKLLELLLLLEHHH | CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)C)CCCNC(=N)N)NC(=O)C[NH3+] | 0.01 | 8 | CSCC[C@H](NC(=O)C[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)O | 0.957743 |
SVAHGLAWSYYIGYLRLILPELQARIRTYNQHRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQQTGDHAGIKDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPQNNCRLIAYQEPADDSSFSLSQEVLRHLRQEEK | 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]1O[C@H]([C@H](O[P@](=O)(OC2)O)[C@@H]1O)n1cnc2c1ncnc2N)O | 0.17 | 6.769551 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@@H]5[C@H](O)[C@@H](CO[P@](=O)(O)O[C@@H]3[C@@H]4O)O[C@H]5n3cnc4c(N)ncnc43)c2[nH]1 | 0.168928 |
VWKDADTTLFCASDAKAHETEVHNVWATHACVPTDPNPQEIHLENVTENFNMWKNNMVEQMQEDVISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIHYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGDIRKAYCEINGTKWNKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQLFNNTCINGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILLTRDGGANNTSNETFRPGGGNIKDNWRSELYKYKVVQIE | NC(=N)N[C@H]1Cc2c([C@@H]1NC(=O)C(=O)Nc1ccc(c(c1)F)Cl)cccc2 | 0.25 | 6.60206 | N=C(N)N[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1 | 0.061553 |
ERTYIMVEDTARYFRMMKDWAEKRPNAMRALEELDVPPERWDEAMQELDEIIRTWADKYHQVGGIPMILQMVFGRKE | OC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)O)CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CCCNC(=N)N | 24 | 4.619789 | N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)O | -1.209239 |
FTGGDEYQKHFLPRDYLATYYSFDGSPSPEAEMLKFNLECLHKTFGPGGLQGDTLIDIGSGPTIYQVLAACDSFQDITLSDFTDRNREELEKWLKKEPGAYDWTPAVKFACELEGNSGRWEEKEEKLRAAVKRVLKCDVHLGNPLAPAVLPLADCVLTLLAMECACCSLDAYRAALCNLASLLKPGGHLVTTVTLRLPSYMVGKREFSCVALEKGEVEQAVLDAGFDIEQLLHSPQSYSVTNAANNGVCCIVARKKP | OC(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+] | 2 | 5.69897 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O | -0.517399 |
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1ccccc1)O | 4.5 | 5.346787 | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccccc4)nn3)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -0.743176 |
SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | CN(c1ccc(c(c1)C(=O)c1ccc(cc1)C(=O)N[C@@H]1CCC[NH2+]C[C@H]1NC(=O)c1ccncc1)O)C | 0.034 | 7.468521 | CN(C)c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1 | 0.617023 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | COc1cc(C)c(c(c1C)C)S(=O)(=O)N[C@H](C(=O)N[C@@H](C(=O)N1CCCCC1)Cc1ccc(cc1)C(=N)N)CC(=O)O | 0.153 | 6.815309 | COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C | 0.198262 |
QSITAGQKVISKHKNGRFYQCEVVRLTTETFYEVNFDDGSFSDNLYPEDIVSQDCLQFGPPAEGEVVQVRWTDGQVYGAKFVASHPIQMYQVEFEDGSQLVVKRDDVY | C[NH+](C[C@H]1[C@H]2CC[C@@]([C@H]1O)(C2)c1ccccc1)C | 81.699997 | 4.087778 | C[NH+](C)C[C@H]1[C@H]2CC[C@](c3ccccc3)(C2)[C@H]1O | -1.5503 |
DTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDAVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQMLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKVVDGLEKAIYQGP | O[C@@H]1[C@@H](/C=C/CNC(=O)c2cc(cc(c2O)O)N(=O)=O)O[C@H]([C@@H]1O)n1ccc(=O)cc1 | 74.900002 | 4.125518 | O=C(NC/C=C/[C@H]1O[C@@H](n2ccc(=O)cc2)[C@H](O)[C@@H]1O)c1cc([N+](=O)[O-])cc(O)c1O | -1.526106 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | Nc1ccc2c(n1)ccc(c2)c1cscc1 | 38.799999 | 4.411168 | Nc1ccc2cc(-c3ccsc3)ccc2n1 | -1.342981 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | Brc1cc2ccoc2c(c1)c1[nH]c(N)nc2-c1ncn2 | 1.37 | 5.863279 | Nc1nc2ncnc-2c(-c2cc(Br)cc3ccoc23)[nH]1 | -0.412064 |
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | C[C@H]1C[NH2+]CCN1S(=O)(=O)c1cccc2c1ccnc2 | 3 | 5.522879 | C[C@H]1C[NH2+]CCN1S(=O)(=O)c1cccc2cnccc12 | -0.630287 |
KLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMPLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMSWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGN | C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C\1/C[C@@H](O)C(=C)[C@@H](C1)O)CCCC(O)(C)C | 0.0001 | 10 | C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H]1O | 2.239901 |
DELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEG | Clc1ccc2c(c1)CCC[C@@]12COc2c3N(C1)C[C@@H]1CC[C@H]1[C@@H](OCC[NH+]1CC(C1)(F)F)/C=C/CCN(C(=O)C[C@](c(c3)cc2)(O)C(=O)NS(=O)(=O)N(C)C)C | 0.000062 | 10.207608 | CN1CC/C=C/[C@H](OCC[NH+]2CC(F)(F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O | 2.372994 |
TPSQKVLARQEKIKAVALELFLTKGYQETSLSDIIKLSGGSYSNIYDGFKSKEGLFFEILDDICKKHFHLIYSKTQEIKNGTLKEILTSFGLAFIEIFNQPEAVAFGKIIYSQVYDKDRHLANWIENNQQNFSYNILMGFFKQQNNSYMKKNAEKLAVLFCTMLKEPYHHLNVLINAPLKNKKEQKEHVEFVVNVFLNGINS | 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 | 2.5 | 5.60206 | 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 | -0.579526 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [NH3+]Cc1csc2c1cccc2 | 31 | 4.508638 | [NH3+]Cc1csc2ccccc12 | -1.280496 |
PTRTRILNAAREIFSENGFHSASMKAICKSCAISPGTLYHHFISKEALIQAIILQDQERALARFREPIEGIHFVDYMVESIVSLTHEAFGQRALVVEIMAEGMRNPQVAAMLKNKHMTITEFVAQRMRDAQQKGEISPDINTAMTSRLLLDLTYGVLADIEAEDLAREASFAQGLRAMIGGIL | OC(=O)[C@H]1O[C@@H](Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@@H]1O)O)O | 0.21 | 6.677781 | O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O | 0.110096 |
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1nnc(c1)CN1CC=C(NC1=O)O | 1.6 | 5.79588 | O=C1NC(O)=CCN1Cc1cn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)nn1 | -0.455272 |
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | OCc1cnc([nH]1)CCCc1ccccc1 | 140 | 3.853872 | OCc1cnc(CCCc2ccccc2)[nH]1 | -1.700252 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNVIGRNLLTQIGATLNF | CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)O)C | 0.0009 | 9.045757 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 1.628156 |
GGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLVG | O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 75 | 4.124939 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.526477 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=N)Nc1ccc(c(c1)C/N=C/C/N=C/c1cc(ccc1O)NC(=N)N)O | 9 | 5.045757 | N=C(N)Nc1ccc(O)c(/C=N/C/C=N/Cc2cc(NC(=N)N)ccc2O)c1 | -0.93616 |
EQNKDIQDLLDKIVFDAQHGQIWFDENRMLLMHTSILGFLRKDLYQMLGLERTKRFFIRCGYQAGMRDAEVTSKLRPNLNEAEAFMAGPQMHGIRGMVQVEVNELHLSHDLKQFYADFNWLNSFEAEVHLSEFGASDQPACWMLLGYACGYSSFVMGQTIIYQETHCVAQGDEHCRIIGKPLSEWDAVSDEIIALQAEL | Oc1ccccc1 | 0.46 | 6.337242 | Oc1ccccc1 | -0.108216 |
EVKLHQSGAELVNPGASVKISCKAPGYTFNNYWIEWVKQRPGHGLEWIGEILPGSGRINYNEKFKDKATFTADTSSNTAYMQLSSLTSDDSAVYYCAKKYGDYWGQGTTVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRDC | Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2 | 0.0026 | 8.585027 | Oc1ccc2ccc3c4ccccc4cc4ccc1c2c43 | 1.332791 |
CFSRTVLAPGVVLIVQQGDLARLPVDVVVNASNEDLKHYGGLAAALSKAAGPELQADCDQIVKREGRLLPGNATISKAGKLPYHHVIHAVGPRWSGYEAPRCVYLLRRAVQLSLCLAEKYKYRSIAIPAISSGVFGFPLGRCVETIVSAIKENFQFKKHCLKEIYLVDVSEKTVEAFAEAVKTVF | 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 | 192 | 3.716699 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | -1.788191 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CC(=O)O)C | 50 | 4.30103 | CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)O | -1.413589 |
SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDI | [NH3+]CCCC(=O)NC[C@H](Cc1ccc2c(c1C(=O)O)OCO2)CC(C)C | 268 | 3.571865 | CC(C)C[C@H](CNC(=O)CCC[NH3+])Cc1ccc2c(c1C(=O)O)OCO2 | -1.881041 |
MQGVNIYNISAGTSVDLAAPVTTGDIVTFFSSALNLNAGAGNPNNTTLNLFAENGAYLLHIAFRLQENVIIFNSRQPDGPWLVEQRVSDVANQFAGIDGKAMVTVFDHGDKYQVVINEKTVIQYTKQISGLTSSLSYNATEETSIFSTVVEAVTYTGLA | OC[C@H]1O[C@H](Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C | 86.209999 | 4.064442 | CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | -1.56526 |
PESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | COc1cc(O)c2c(c1C(=O)NCc1c(CC)ccc3c1cccc3)OC1=CC(=C(C(=O)[C@@]21C)C(=O)C)O | 0.0033 | 8.481486 | CCc1ccc2ccccc2c1CNC(=O)c1c(OC)cc(O)c2c1OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C | 1.266413 |
GSMRILMLGLDAAGKTTILYKLKLGQSVTTIPTVGFNVETVTYKNVKFNVWDVGGLDKIRPLWRHYYTGTQGLIFVVDCADRDRIDEARQELHRIINDREMRDAIILIFANKQDLPDAMKPHEIQEKLGLTRIRDRNWYVQPSCATSGDGLYEGLTWLTSNYN | O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O | 17 | 4.769551 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 | -1.11323 |
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS | OCC([N@@H+](Cc1nsc(c1)Nc1nc(C)cn2c1ncc2C1=CN=NC1)CC)(C)C | 0.00002 | 10.69897 | CC[N@H+](Cc1cc(Nc2nc(C)cn3c(C4=CN=NC4)cnc23)sn1)C(C)(C)CO | 2.687995 |
YDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQES | O=C1NC(=O)[C@H](N1)c1cn(nc1c1ccc(cc1)F)c1ccccc1 | 0.137 | 6.863279 | O=C1NC(=O)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1 | 0.229015 |
TELNLSHILIPLPENPTSDQVNEAESQARAIVDQARNGADFGKLAIAHSADQQALNGGQMGWGRIQELPGIFAQALSTAKKGDIVGPIRSGVGFHILKVNDLR | CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)[NH3+])CCC(=O)O)Cc1ccc(cc1)O)C | 0.073 | 7.136677 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])CC1=CN=C2C=CC=C[C@H]12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C | 0.404285 |
AASGVATNTPTANDEEYITPVTIGGTTLNLNFDTGSADLWVFSTELPASQQSGHSVYNPSATGKELSGYTWSISYGDGSSASGNVFTDSVTVGGVTAHGQAVQAAQQISAQFQQDTNNDGLLGLAFSSINTVQPQSQTTFFDTVKSSLAQPLFAVALKHQQPGVYDFGFIDSSKYTGSLTYTGVDNSQGFWSFNVDSYTAGSQSGDGFSGIADTGTTLLLLDDSVVSQYYSQVSGAQQDSNAGGYVFDCSTNLPDFSVSISGYTATVPGSLINYGPSGDGSTCLGGIQSNSGIGFSIFGDIFLKSQYVVFDSDGPQLGFAPQA | COC(=O)[C@@H](O[P@](=O)([C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)CC(C)C)O)Cc1ccccc1 | 0.0028 | 8.552842 | COC(=O)[C@H](Cc1ccccc1)O[P@@](=O)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C | 1.312158 |
EFMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | CC(n1c(C)ncc1c1ccnc(n1)Nc1ccc(cc1)S(=O)(=O)C)C | 0.026 | 7.585027 | Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C | 0.691712 |
RALRVLVDMDGVLADFEGGFLRKFRARFPDQPFIALEDRRGFWVSEQYGRLRPGLSEKAISIWESKNFFFELEPLPGAVEAVKEMASLQNTDVFICTSPIKMFKYCPYEKYAWVEKYFGPDFLEQIVLTRDKTVVSADLLIDDRPDITGAEPTPSWEHVLFTACHNQHLQLQPPRRRLHSWADDWKAILDSKRP | O=c1[nH]c(=O)n(cc1C)[C@H]1C[C@@H]2[C@H](O1)CO[C@@](O2)(c1ccccc1)P(=O)(O)O | 70 | 4.154902 | Cc1cn([C@H]2C[C@H]3O[C@](c4ccccc4)(P(=O)(O)O)OC[C@H]3O2)c(=O)[nH]c1=O | -1.507268 |
LPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISALSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD | NC(=N)NCCC[C@@H](C(=O)O)[NH3+] | 0.055 | 7.259637 | N=C(N)NCCC[C@H]([NH3+])C(=O)O | 0.483112 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | Clc1ccc2-n3c(C)nnc3N(N=C(c2c1)c1ccccc1)C | 0.64 | 6.19382 | Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NN2C | -0.200161 |
VQKIGILGAMREEITPILELFGVDFEEIPLGGNVFHKGVYHNKEIIVAYSKIGKVHSTLTTTSMILAFGVQKVLFSGVAGSLVKDLKINDLLVATQLVQHDVDLSAFDHPLGFIPESAIFIETSGSLNALAKKIANEQHIALKEGVIASGDQFVHSKERKEFLVSEFKASAVEMEGASVAFVCQKFGVPCCVLRSISDNADEKAGMSFDEFLEKSAHTSAKFLKSMVDEL | OCCOCCSCC[C@H]1C[N@H+](C[C@@H]1O)CC1=C2N=CN=C([C@H]2N=C1)N | 0.00028 | 9.552842 | NC1=NC=NC2=C(C[N@@H+]3C[C@H](CCSCCOCCO)[C@@H](O)C3)C=N[C@H]12 | 1.953237 |
KRKGIILAGGSGTRLHPATLAISKQLLPVYDKPMIYYPLSTLMLAGIREILIISTPQDTPRFQQLLGDGSNWGLDLQYAVQPSPDGLAQAFLIGESFIGNDLSALVLGDNLYYGHDFHELLGSASQRQTGASVFAYHVLDPERYGVVEFDQGGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSPRGELEITDVNRAYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLENRQGLKVACPEEIAYRQKWIDAAQLEKLAAPLAKNGYGQYLKRLLTETVY | O=C1NC(=O)[C@@H](C(=N)N1Cc1ccccc1)N(S(=O)(=O)c1ccccc1)C | 0.028 | 7.552842 | CN([C@@H]1C(=N)N(Cc2ccccc2)C(=O)NC1=O)S(=O)(=O)c1ccccc1 | 0.671079 |
NYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQGKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCEMYPGNASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPSSAHGHRQLVCHVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAGLACRVKHSSLGGQDIILYW | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)OCCC | 0.0191 | 7.718966 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCCC)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC | 0.777578 |
RTIVVTTILESPYVMYKKNHEQLEGNERYEGYCVDLAYEIAKHVRIKYKLSIVGDGKYGARDPETKIWNGMVGELVYGRADIAVAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLAKQTEIAYGTLDSGSTKEFFRRSKIAVYEKMWSYMKSAEPSVFTKTTADGVARVRKSKGKFAFLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGVATPKGSALGTPVNLAVLKLSEQGILDKLKNKWWYDKGEC | OC(=O)[C@H](Cc1c(C)o[nH]c1=O)[NH3+] | 0.043 | 7.366531 | Cc1o[nH]c(=O)c1C[C@H]([NH3+])C(=O)O | 0.55164 |
SRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFS | [NH3+][C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCCCCN1C(=O)c1ccccc1 | 0.0562 | 7.250264 | [NH3+][C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F | 0.477103 |
LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI | CCCCCCCC(=O)O | 92.599998 | 4.033389 | CCCCCCCC(=O)O | -1.585168 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF | COC(=O)N[C@@H](C(C)(C)C)C(=O)N/[N+](=C\c1ccc(cc1)c1cscc1)/CCC[C@@]1(O)Cc2ccc(cc2)CC/C=C\NC(=O)[C@@H](NC1=O)C(C)C | 0.0315 | 7.501689 | COC(=O)N[C@H](C(=O)N/[N+](=C\c1ccc(-c2ccsc2)cc1)CCC[C@@]1(O)Cc2ccc(cc2)CC/C=C\NC(=O)[C@H](C(C)C)NC1=O)C(C)(C)C | 0.638286 |
SMYVIRDEWGNQIWICPGCNKPDDGSPMIGCDDCDDWYHWPCVGIMTAPPEEMQWFCPKCANK | NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[N+](C)(C)C | 0.7 | 6.154902 | C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O | -0.225111 |
DPDQLYSTLKSILQQVKSHQSAWPFMEPVKRTEAPGYYEVIRFPMDLKTMSERLKNRYYVSKKLFMADLQRVFTNCKEYNPPESEYYKCANILEKFFFSKIKEAGLID | NC(=O)c1nn(nc1C)c1ccccc1 | 250 | 3.60206 | Cc1nn(-c2ccccc2)nc1C(N)=O | -1.861684 |
GSHMVTTIPFWHSMEGELGKEVDSLAQRFNAENPDYKIVPTYKGNYEQNLSAGIAAFRTGNAPAILQVYEVGTATMMASKAIKPVYDVFKEAGIQFDESQFVPTVSGYYSDSKTGHLLSQPFNSSTPVLYYNKDAFKKAGLDPEQPPKTWQDLADYAAKLKASGMKCGYASGWQGWIQLENFSAWNGLPFASKNNGFDGTDAVLEFNKPEQVKHIAMLEEMNKKGDFSYVGRKDESTEKFYNGDCAMTTASSGSLANIREYAKFNYGVGMMPYDADAKDAPQNAIIGGASLWVMQGKDKETYTGVAKFLDFLAKPENAAEWHQKTGYLPITKAAYDLTREQGFYEKNPGADTATRQMLNKPPLPFTKGLRLGNMPQIRVIVDEELESVWTGKKTPQQALDTAVERGNQLLRRFEKSTK | OC[C@H](COP(=O)(O)O)O | 0.68 | 6.167491 | O=P(O)(O)OC[C@H](O)CO | -0.21704 |
MSKISVTVNGRRYPWPRVPAIAVCLDGCEPAYLDAAIDAGLMPALKRIKERGAVRLAHSVIPSFTNPNNLSIATGSPPAVHGICGNYLYEPSTGEEVMMNDPKFLRAPTIFQAFYDAGARVAVVTAKDKLRALLGKGLRFDEGRAVCFSSEKSDKATRAEHGIDNASAWLGRPVPEVYSAALSEFVFAAGVKLLREFRPDIMYLTTTDYVQHKYAPGVPEANSFYEMFDRYLAELDGLGAAIVVTADHGMKPKHKADGSPDVIYVQDLLDEWLGKDAARVILPITDPYVVHHGALGSFATAYLPDGCDRSEIMARLKAIQGVDVVLGREEACRRFELPEDRIGDIVLVSSENKTLGTSEHRHDLAALDEPLRSHGGLTEQEVPFIVNRVLPELPNAPRLRNFDAFFYAVTAAA | OC(=O)P(=O)(O)O | 33 | 4.481486 | O=C(O)P(=O)(O)O | -1.297902 |
SIRWKLVSEMKAENIKSFLRSFTKLPHLAGTEQNFLLAKKIQTQWKKFGLDSAKLVHYDVLLSYPNETNANYISIVDEHETEIFKTSPPDGYENVTNIVPPYNAFSAQGMPEGDLVYVNYARTEDFFKLEREMGINCTGKIVIARYGKIFRGNKVKNAMLAGAIGIILYSDPADYFAPEVQPYPKGWNLPGTAAQRGNVLNLNGAGDPLTPGYPAKEYTFRLDVEEGVGIPRIPVHPIGYNDAEILLRYLGGIAPPDKSWKGALNVSYSIGPGFTGSSFRKVRMHVYNINKITRIYNVVGTIRGSVEPDRYVILGGHRDSWVFGAIDPTSGVAVLQEIARSFGKLMSKGWRPRRTIIFASWDAEEFGLLGSTEWAEENVKILQERSIAYINSDSSIEGNYTLRVDCTPLLYQLVYKLTKEIPSPDDGFESKSLYESWLEKDPSPENKNLPRINKLGSGSDFEAYFQRLGIASGRARYTKNKKTDKYSSYPVYHTIYETFELVEKFYDPTFKKQLSVAQLRGALVYELVDSKIIPFNIQDYAEALKNYAASIYNLSKKHDQQLTDHGVSFDSLFSAVKNFSEAASDFHKRLIQVDLNNPIAVRMMNDQLMLLERAFIDPLGLPGKLFYRHIIFAPSSHNKYAGESFPGIYDAIFDIENKANSRLAWKEVKKHISIAAFTIQAAAGTLKEV | OC(=O)CC[C@@H](C(=O)O)[NH3+] | 270 | 3.568636 | [NH3+][C@@H](CCC(=O)O)C(=O)O | -1.883111 |
GSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVCTRGVAKAVAFIPVESLETTM | CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(O2)nc2cc(OC)ccc2n1)C(C)(C)C)C(=O)NS(=O)(=O)[C@@H]1C=C1 | 0.0278 | 7.555955 | CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1C=C1 | 0.673075 |
SPIHVRAHPGDVAERVLLPGDPGRAEWIAKTFLQNPRRYNDHRGLWGYTGLYKGVPVSVQTTGMGTPSAAIVVEELVRLGARVLVRVGTAGAASSDLAPGELIVAQGAVPLDGTTRQYLEGRPYAPVPDPEVFRALWRRAEALGYPHRVGLVASEDAFYATTPEEARAWARYGVLAFEMEASALFLLGRMRGVRTGAILAVSNRIGDPELAPPEVLQEGVRRMVEVALEAVLEV | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O | 80 | 4.09691 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -1.544446 |
SDFVVIKALEDGVNVIGLTRGADTRFHHSEKLDKGEVLIAQFTEHTSAIKVRGKAYIQTRHGVIESE | OC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)[NH3+] | 7.5 | 5.124939 | [NH3+][C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)O | -0.885398 |
AERLPYDASKWEFPRDRLKLGKPLGQVIEADAFGIDKTCRTVAVKMLKTHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVITEFCKFGNLSTYLRSKRNEFVPYKVAPEDLYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQQDRHHHHHH | CNC(=O)c1nccc(c1)Oc1ccc2c(c1)nc(o2)Nc1ccc(c(c1)OC[C@@H]1CCC[N@H+]1C)Cl | 0.003 | 8.522879 | CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@@H]5CCC[N@H+]5C)c4)nc3c2)ccn1 | 1.292949 |
ATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQLPPEEGGLNGSVMWIDTENTFRPERIREIAQNRGLDPDEVLKHIAYARAFNSNHQMLLVQQAEDMIKELLNTDRPVKLLIVDSLTSHFRSEYIGRGALAERQQKLAKHLADLHRLANLYDIAVFVTNQVSATLRVYLRKGKGGKRIARLIDAPHLPEGEAVFSITEKGIED | Oc1ccc2c(c1)cccc2 | 460 | 3.337242 | Oc1ccc2ccccc2c1 | -2.031453 |
IFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVM | COC(=O)c1ccc2c(c1)oc(=O)[nH]2 | 85 | 4.070581 | COC(=O)c1ccc2[nH]c(=O)oc2c1 | -1.561325 |
FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPETITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTDKPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYANNDVVVPT | OC[C@H]1O[C@H](Oc2ccc(cc2Cl)c2c(F)c(F)c(c(c2F)F)C#N)[C@H]([C@H]([C@@H]1O)O)O | 0.00035 | 9.455932 | N#Cc1c(F)c(F)c(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)c(F)c1F | 1.89111 |
GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE | CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](c1ccccc1)CCc1ccccc1)(C)C | 0.01 | 8 | CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1 | 0.957743 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTILEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | 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 | 0.000007 | 11.154902 | 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 | 2.980284 |
MRIDIVTIFPACLDPLRQSLPGKAIESGLVDLNVHDLRRWTHDVHHSVDDAPYGGGPGMVMKAPVWGEALDEICSSETLLIVPTPAGVLFTQATAQRWTTESHLVFACGRYEGIDQRVVQDAARRMRVEEVSIGDYVLPGGESAAVVMVEAVLRLLAGLEGPSYTRPASWRGLDVPEVLLSGDHARIAAWRREVSLQRTRERRPDL | O=C(c1csc2c1c(=O)nc[nH]2)NCc1ccc(cc1)C[N@@H+]1CC[C@H](CC1)[NH3+] | 10.4 | 4.982966 | [NH3+]C1CC[NH+](Cc2ccc(CNC(=O)c3csc4[nH]cnc(=O)c34)cc2)CC1 | -0.976414 |
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETNKFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA | O=C(N[C@H](C(=O)O)C[C@@H]1OC1)N[C@H](C(=O)O)CCCCNC(=O)c1ccc(cc1)I | 0.254 | 6.595166 | O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@@H](C[C@H]1CO1)C(=O)O | 0.057134 |
YRYTGKLRPHYPLMPTRPVPSYIQRPDYADHPLGMSESEQALKGTSQIKLLSSEDIEGMRLVCRLAREVLDVAAGMIKPGVTTEEIDHAVHLACIARNCYPSPLNYYNFPKSCCTSVNEVICHGIPDRRPLQEGDIVNVDITLYRNGYHGDLNETFFVGEVDDGARKLVQTTYECLMQAIDAVKPGVRYRELGNIIQKHAQANGFSVVRSYCGHGIHKLMHTAPNVPHYAKNKAVGVMKSGHVFTIEPMICEGGWQDETWPDGWTAVTRDGKRSAQFEHTLLVTDTGCEILTRRLDSARPHFMS | [NH3+][C@H](P(=O)(O)O)C1CCCCC1 | 6 | 5.221849 | [NH3+][C@@H](C1CCCCC1)P(=O)(O)O | -0.823271 |
SRWRQQWSGPGTTKRFPETVLARCVKYTEIHPEMRHVDCQSVWDAFKGAFISKHPCDITEEDYQPLMKLGTQTVPCNKILLWSRIKDLAHQFTQVQRDMFTLEDTLLGYLADDLTWCGEFATSKINYQSCPDWRKDCSNNPVSVFWKTVSRRFAEAACDVVHVMLDGSRSKIFDKDSTFGSVEVHNLQPEKVQTLEAWVIHGGREDSRDLCQDPTIKELESIISKRNIQFSCKNIYRPDKFLQCVKNPE | O[C@@H]1[C@H](O)[C@H](S[C@H]1N1CC=CC(=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 | 28.5 | 4.545155 | NC(=O)C1=CN([C@@H]2S[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)CC=C1 | -1.257085 |
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.