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 |
|---|---|---|---|---|---|
ERVVIGSKPFNEQYILANMIAILLEENGYKAEVKEGLGGTLVNYEALKRNDIQLYVEYTGTAYNVILRKQPPELWDQQYIFDEVKKGLLEADGVVVAAKLGFRDDAALAVRADWAEENGVEKISDLAEFADQLVFGSDPEFASRPDGLPQIKKVYGFEFKEVKQMEPTLMYEAIKNKQVDVIPAYTTDSRVDLFNLKILEDDKGALPPYDAIIIVNGNTAKDEKLISVLKLLEDRIDTDTMRALNYQYDVEKKDAREIAMSFLKEQGLVK | OC(=O)C[N+](C)(C)C | 76 | 4.119186 | C[N+](C)(C)CC(=O)O | -1.530165 |
GPHSLRYFVTAVSRPGLGEPRFISVGYVDNTEFVRFDSDAENPRYEPRARWMEQEGPEYWERETQKAKGNEQSFRVDLRTLLGYYNQSKGGSHTIQVISGCEVGSDGRLLRGYQQYAYDGCDYIALNEDLKTWTAADMAALITKHKWEQAGEAERLRAYLEGTCVEWLRRYLKNGNATLLRTDSPKAHVTHHSRPEDKVTLRCWALGFYPADITLTWQLNGEELIQDMELVETRPAGDGTFQKWASVVVPLGKEQYYTCHVYHQGLPEPLTLRW | CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])C)C)C | 0.013 | 7.886056 | CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O | 0.884696 |
ANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGEC | [NH3+][C@@H]([C@@H]1CC[C@@H]1C(=O)O)C(=O)O | 0.0128 | 7.89279 | [NH3+][C@H](C(=O)O)[C@@H]1CC[C@@H]1C(=O)O | 0.889013 |
RKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTL | COc1cccc(c1)Cn1c(cc2c1cccc2)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C | 0.089 | 7.05061 | COc1cccc(Cn2c(C(=O)NC3CC[NH+](C(C)C)CC3)cc3ccccc32)c1 | 0.349109 |
TVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADAGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDAGAASLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRNLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPAEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYRH | N#Cc1cc(Cl)c(c(c1)Cl)C(=O)Nc1ccnc(c1)NC(=O)C1CC1 | 0.0018 | 8.744727 | N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1 | 1.435172 |
QPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKEL | O=C(c1c(O)cc(cc1O)O)n1cccc1 | 0.2 | 6.69897 | O=C(c1c(O)cc(O)cc1O)n1cccc1 | 0.12368 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT | C[C@H](N1CC[C@@H](C1=O)NS(=O)(=O)/C=C/c1ccc(s1)Cl)C(=O)N1CCOCC1 | 0.004 | 8.39794 | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O | 1.212854 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGEQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTR | FC(C[N@@H+]1C[C@@H]([C@H](C1)C(=O)Nc1ccc(cn1)Cl)C(=O)Nc1ccc(cc1F)n1ccccc1=O)F | 0.0037 | 8.431798 | O=C(Nc1ccc(Cl)cn1)[C@H]1C[N@H+](CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F | 1.23456 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPANIIGRNLLTQIGATLNF | 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 | 0.0013 | 8.886057 | 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 | 1.525775 |
SPQLEELITKVSKAHQETFPSLCQLGKYTTNSSADHRVQLDLGLWDKFSELATKCIIKIVEFAKRLPGFTGLSIADQITLLKAACLDILMLRICTRYTPEQDTMTFSDGLTLNRTQMHNAGFGPLTDLVFAFAGQLLPLEMDDTETGLLSAICLICGDRMDLEEPEKVDKLQEPLLEALRLYARRRRPSQPYMFPRMLMKITDLRGISTKGAERAITLKMEIPGPMPPLIREMLE | O[C@@H](c1ccc2c(c1)ccc(c2)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C | 0.064 | 7.19382 | CC1(C)CCC(C)(C)c2cc([C@@H](O)c3ccc4cc(C(=O)O)ccc4c3)ccc21 | 0.440918 |
LGTENLYFLQPRRVSFRGEASETLQSPGYDPSRPESFFQQSFQRLSRLGHGSYGEVFKVRSKEDGRLYAVKRSMSPFRGPKDRARKLAEVGSHEKVGQHPCCVRLEQAWEEGGILYLQTELCGPSLQQHCEAWGASLPEAQVWGYLRDTLLALAHLHSQGLVHLDVKPANIFLGPRGRCKLGDFGLLVELGTAGAGEVQEGDPRYMAPELLQGSYGTAADVFSLGLTILEVACNMELPHGGEGWQQLRQGYLPPEFTAGLSSELRSVLVMMLEPDPKLRATAEALLALPVLRQ | C=CCn1c(=O)c2c(n1c1cccc(n1)C(O)(C)C)nc(nc2)Nc1ccc(cc1)N1CC[NH+](CC1)C | 0.324 | 6.489455 | C=CCn1c(=O)c2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1 | -0.010636 |
NDTSEVMLLDTGWEFSQSGTEKWMPATVPGTVHQDLISHELLPNPFYGMNEKKIQWVENEDWEYRTSFIVSEEQLNRDGIQLIFEGLDTYADVYLNGSLLLKADNMFVGYTLPVKSVLRKGENHLYIYFHSPIRQTLPQYASNGFNYPADNDHHEKHLSVFSRKAPYSYGWDWGIRMVTSGVWRPVTLRFYDIATISDYYVRQLSLTDENARLSNELIVNQIVPQKIPAEVRVNVSLNGTTVTEVKQQVTLQPGINHITLPAEVTNPVRWMPNGWGTPTLYDFSAQIACGRIVAEQSHRIGLRTIRVVNEKDKDGESFYFEVNGIPMFAKGANYIPQDALLPNVTTERYQTLFRDMKEANMNMVRIWGGGTYENNLFYDLADENGILVWQDFMFACTPYPSDPTFLKRVEAEAVYNIRRLRNHASLAMWCGNNEILEALKYWGFEKKFTPEVYQGLMHGYDKLFRELLPSTVKEFDSDRFYVHSSPYLANWGRPESWGTGDSHNWGVWYGKKPFESLDTDLPRFMSEFGFQSFPEMKTIAAFAAPEDYQIESEVMNAHQKSSIGNSLIRTYMERDYIIPESFEDFVYVGLVLQGQGMRHGLEAHRRNRPYCMGTLYWQLNDSWPVVSWSSIDYYGNWKALHYQAKRAFAPVLINPIQQNDSLSVYLISDRLDTMEQMTLEMKVVDFDGKTLGKKIQVHSLEVPANTSKCVYRAKLDGWLTPEDCRRSFLKLILKDKSGHQVAESVHFFRKTKDLQLPPTSVSYQMKQTDGKCELTLFSSMLAKDIFIETPLQGARYSDNFFDLLPGERKKVIITSPRIKKGEELPVNIKHIRETYK | OC[C@H]1N/C(=N\CC[NH3+])/[C@H]([C@H]([C@@H]1O)O)O | 1 | 6 | [NH3+]CC/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | -0.324415 |
LPAPSYWKNERGSELLIWSANSGTIQGTFTNHAQGFACQGIPYPAAGSVSPTGLYFVVTFAQCNSFTRWVGTIKGSQMPTSWTLFYVDNKGKPSRLKGGDIFTRVW | OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2 | 0.000066 | 10.180456 | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 | 2.355587 |
MAGVSEYELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPGLEYSYNPSHNPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLARDIHHIDYYKKTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQ | COc1cc(CC[C@@H]2N=NC(=C2)NC(=O)c2ccc(cc2)N2C[C@H](C)[NH2+][C@@H](C2)C)cc(c1)OC | 0.002 | 8.69897 | COc1cc(CC[C@H]2C=C(NC(=O)c3ccc(N4C[C@H](C)[NH2+][C@H](C)C4)cc3)N=N2)cc(OC)c1 | 1.405838 |
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP | COC(=O)Nc1ccc(c(c1)[C@H]1CCCN1C(=O)[C@@H](c1ccc(c(c1)OC)OC)Nc1ccc2c(c1)C(=O)NCC2)S(=O)(=O)C(C)C | 0.13 | 6.886056 | COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(c2)C(=O)NCC3)c2ccc(OC)c(OC)c2)c1 | 0.243617 |
ALPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD | NC(=N)NCCC[C@@H](C(=O)O)[NH3+] | 0.014 | 7.853872 | N=C(N)NCCC[C@H]([NH3+])C(=O)O | 0.864063 |
AVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL | C[NH+](Cc1cccc(c1)C(=O)Nc1cccc(c1)c1nnn[nH]1)C | 76 | 4.119186 | C[NH+](C)Cc1cccc(C(=O)Nc2cccc(-c3nnn[nH]3)c2)c1 | -1.530165 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT | C[NH+](Cc1nccn1c1ccc(c(c1)F)N1CC[C@@H](C1=O)NS(=O)(=O)/C=C/c1ccc(s1)Cl)C | 0.0031 | 8.508638 | C[NH+](C)Cc1nccn1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 | 1.28382 |
MDLYRQSLEIISRYLREQATGAKSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVE | CC(=O)N1CCN(CC1)c1ccc(cc1)OCc1nn(c(c1c1cccc2c1n(Cc1cccnc1)c(c2CCCOc1cccc2c1cccc2)C(=O)O)C)C | 0.0018 | 8.744727 | CC(=O)N1CCN(c2ccc(OCc3nn(C)c(C)c3-c3cccc4c(CCCOc5cccc6ccccc56)c(C(=O)O)n(Cc5cccnc5)c34)cc2)CC1 | 1.435172 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C(N[C@H]([C@@H](CN1C[C@H](Cc2c(S1(=O)=O)ccc(c2)F)C(C)(C)C)O)Cc1ccccc1)O[C@H]1CCOC1 | 0.0064 | 8.19382 | CC(C)(C)[C@H]1Cc2cc(F)ccc2S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)C1 | 1.081997 |
YQLTCYFTNWAQYRPGLGRFMPDDINPCLCTHLIYAFAGMQNNEITTIEWNDVTLYQAFNGLKNKNSQLKTLLAIGGWNFGTAPFTAMVSTPENRQTFITSVIKFLRQYEFDGLDFDWEYPGSRGSPPQDKHLFTVLVQEMREAFEQEAKQINKPRLMVTAAVAAGISNIQSGYEIPQLSQYLDYIHVMTYDLHGSWEGYTGENSPLYKYPTDTGSNAYLNVDYVMNYWKDNGAPAEKLIVGFPTYGHNFILSNPSNTGIGAPTSGAGPAGPYAKESGIWAYYEICTFLKNGATQGWDAPQEVPYAYQGNVWVGYDNVKSFDIKAQWLKHNKFGGAMVWAIDLDDFTGTFCNQGKFPLISTLKKALGLQSASCTAPA | NC(=N)N1CCN(CC1)c1ccc(cc1)Cl | 17 | 4.769551 | N=C(N)N1CCN(c2ccc(Cl)cc2)CC1 | -1.11323 |
PEDWKALAADVRSEFQWAWQGYVAKAWGKDEINPVSGTSRSFFIEGHDLGLSLVEALDTLWIMGLDAEFQAGVDWVKANLSFDVDGNAQVFETNIRLVGGLLSAHLASGDPVLLAKARDLADRLAKAFEASPHGLPWRYVNLRTGAVSDPETNLAEIGTYLSEFGVLSQLTGERKYFDMAKRAMRHTLDRRSKIGLMAANIHAMTGAFTSRNASIDVYADSFYEYLWDAWALFGDEDCKRWAVECVDAQLAHQAKRYDGRLWFPMVDFETGAVTGTAQSELAAYYAGLLGQVGRKAQGDDYLASFTYLQATFGVIPESIDVTTGQPRRKHTGLRPEYPDACLNLWLIDRDPRYRRLAAIHYREMKATSRAAFGYTALKDITTRPMTQDDNCPGYWWSEQMKYYYLLFSDTPRIDYGQLQLSTEANVLRGFRK | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H]([C@@H]2N1C(=O)C(=O)N2)O | 0.039 | 7.408936 | O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O | 0.578824 |
DPTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRALAARNILVESEAHVKIADFGLAKLLPLDKDYYVVRQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMGSERDVPALSRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWSGSR | N#CCCc1ccc(o1)c1nc2c(n1C1CCCCC1)c1-c([nH]c2)ncc1 | 0.129 | 6.88941 | N#CCCc1ccc(-c2nc3c[nH]c4nccc-4c3n2C2CCCCC2)o1 | 0.245767 |
ASYLSVGYFNGGDINKLDVTQITHLNYSFGLIYNDEKQETNPALKDPSRLHQIYLSPKVMADLQLLPVLRKQNPELKVLLSVGGWGARGFSGAAATAESRAVFIRSVQQVIKQYHLDGIDLDWEYPVNGAWGLVESQPADRANFTLLLAELHKALDKGKLLTIAVGANVKSPQEWVDVKGIAPYLDYINLMTYDMAYGTQYFNSNLYDSKQWPTVAAADRYSANFVVDNYLAAGLKPAQLNLGIGFYGRVPKRATEPGIDWDKADAAKNPVTQPYFTARETAVFKAMGLDLTKDSYFKYNDIVSKLLNDPQRRFTAHWDSDAQVPYLTMKSAEGKPLFAISYENPRSVALKADYIKSKGLGGAMFWEYGADDNNRLAHQLAESLGI | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)[C@H]3[C@@H]([C@H]2O)N=C(O3)N(C)C)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C | 0.91 | 6.040958 | CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)[C@@H]4OC(N(C)C)=N[C@@H]4[C@H]3O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@H]1O | -0.298157 |
LRGLYPPLAAYDSGWLDTGDGHRIYWELSGNPNGKPAVFIHGGPGGGISPHHRQLFDPERYKVLLFDQRGCGRSRPHASLDNNTTWHLVADIERLREMAGVEQWLVFGGSWGSTLALAYAQTHPERVSEMVLRGIFTLRKQRLHWYYQDGASRFFPEKWERVLSILSDDERKDVIAAYRQRLTSADPQVQLEAAKLWSVWEGETVTLLPSRESASFGEDDFALAFARIENHYFTHLGFLESDDQLLRNVPLIRHIPAVIVHGRYDMACQVQNAWDLAKAWPEAELHIVEGAGHSYDEPGILHQLMIATDRFAG | O=C(c1nnc(o1)C(C)(C)C)[C@@H]1CCC[NH2+]1 | 0.5 | 6.30103 | CC(C)(C)c1nnc(C(=O)[C@@H]2CCC[NH2+]2)o1 | -0.131431 |
DQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKEL | O=C(C1=C(O)CC(=O)C=C1)N1Cc2c(C1)cccc2 | 0.06 | 7.221849 | O=C1C=CC(C(=O)N2Cc3ccccc3C2)=C(O)C1 | 0.458886 |
DRGLASANVDFAFSLYKQLVLKAPDKNVIFSPLSISTALAFLSLGAHNTTLTEILKGLKFNLTETSEAEIHQSFQHLLRTLNQSSDELQLSMGNAMFVKEQLSLLDRFTEDAKRLYGSEAFATDFQDSAAAKKLINDYVKNGTRGKITDLIKDLDSQTMMVLVNYIFFKAKFEMPFDPQDTHQSRFYLSKKKYVMVPMMSLHHLTIPYFRDEELSCTVVQLNYTGNASALFILPDQDKMEEVEAMLSQETLSRFFESLEFREIGELYLPKFSISRDYNLNDILLQLGIEEAFTSKADLSGITGARNLAVSQVVHKAVLDVFEEGTEASAATALEVLFQ | OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC | 1.8 | 5.744728 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 | -0.488065 |
TSHDPDSGGHFGGPSGWGGRYVPEALMAVIEEVTAAYQKERVSQDFLDDLDRLQANYAGRPSPLYEATRLSQHAGSARIFLKREDLNHTGSHKINNVLGQALLARRMGKTRVIAETGAGQHGVATATACALLGLDCVIYMGGIDTARQALNVARMRLLGAEVVAVQTGSKTLKDAINEAFRDWVANADNTYYCFGTAAGPHPFPTMVRDFQRIIGMEARVQIQGQAGRLPDAVVACVGGGSNAIGIFHAFLDDPGVRLVGFEAAGDGVETGRHAATFTAGSPGAFHGSFSYLLQDEDGQTIESHSISAGLDYPGVGPEHAWLKEAGRVDYRPITDSEAMDAFGLLCRMEGIIPAIESAHAVAGALKLGVELGRGAVIVVNLSGRGDKDVETAAKWFGLL | OC[C@@H]1[NH2+][C@H]([C@@H]1c1ccc(cc1)c1ccccc1F)C#N | 0.042 | 7.376751 | N#C[C@@H]1[NH2+][C@@H](CO)[C@H]1c1ccc(-c2ccccc2F)cc1 | 0.558191 |
ISNYINTIPVEEQPEYPGNLELERRIRSAIRWNAIMTVLRASKKDLELGGHMASFQSSATIYDVCFNHFFRARNEQDGGDLVYFQGHISPGVYARAFLEGRLTQEQLDNFRQEVHGNGLSSYPHPKLMPEFWQFPTVSMGLGPIGAIYQAKFLKYLEHRGLKDTSKQTVYAFLGDGEMDEPESKGAITIATREKLDNLVFVINCNLQRLDGPVTGNGKIINELEGIFEGAGWNVIKVMWGSRWDELLRKDTSGKLIQLMNETVDGDYQTFKSKDGAYVREHFFGKYPETAALVADWTDEQIWALNRGGHDPKKIYAAFKKAQETKGKATVILAHTIKGYGMGDAAMDGVRHIRDRFNVPVSDADIEKLPYITFPEGSEEHTYLHAQRQKLHGYLPSRQPNFTEKLELPSLQDFGALLEEQSKEISTTIAFVRALNVMLKNKSIKDRLVPIIADEARTFGMEGLFRQIGIYSPEDEKGQILQEGINELGAGCSWLAAATSYSTNNLPMIPFYIYYSMFGFQRIGDLCWAAGDQQARGFLIGGTSGRTTLNGEGLQHEDGHSHIQSLTIPNCISYDPAYAYEVAVIMHDGLERMYGEKQENVYYYITTLNENYHMPAMPEGAEEGIRKGIYKLETIEGSKGKVQLLGSGSILRHVREAAEILAKDYGVGSDVYSVTSFTELARDGQDCERWNMLHPLETPRVPYIAQVMNDAPAVASTDYMKLFAEQVRTYVPADDYRVLGTDGFGRSDSRENLRHHFEVDASYVVVAALGELAKRGEIDKKVVADAIAKFNIDADKVNPRLA | Cc1ncc(c(n1)N)Cn1c(=O)sc(c1C)CCO[P@](=O)(OP(=O)(O)O)O | 0.003 | 8.522879 | Cc1ncc(Cn2c(C)c(CCO[P@@](=O)(O)OP(=O)(O)O)sc2=O)c(N)n1 | 1.292949 |
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSGKILHRLLQDS | OCC[C@H](N(C(=O)CCCN1c2ccccc2N(S1(=O)=O)Cc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)C)C | 1.6 | 5.79588 | C[C@H](CCO)N(C)C(=O)CCCN1c2ccccc2N(Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)S1(=O)=O | -0.455272 |
TKEEAQETRAQIIEAAERAFYKRGVARTTLADIAELAGVTRGAIYWHFNNKAELVQALLDSLHETHDHLARASESEDEVDPLGCMRKLLLQVFNELVLDARTRRINEILHHKCEFTDDMCEIRQQRQSAVLDCHKGITLALANAVRRGQLPGELDAERAAVAMFAYVDGLIRRWLLLPDSVDLLGDVEKWVDTGLDMLRLSPALRK | Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O | 0.05 | 7.30103 | O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O | 0.509648 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLMTQIGMTLNF | CCOP(=O)(COc1ccc(cc1)C[C@@H]([C@@H](CN(S(=O)(=O)c1ccc(cc1)OC)CC(C)C)O)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)OCC | 0.000002 | 11.721247 | CCOP(=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)OCC | 3.343355 |
VNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE | CO[C@@H]1CC/C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@H]2[NH2+]N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)C)CCC2 | 0.024 | 7.619789 | CO[C@@H]1CC/C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN([NH2+]2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C | 0.713997 |
HYIKHPLQNRWALWFFKNDKSKTWQANLRLISKFDTVEDFWALYNHIQLSSNLMPGCDYSLFKDGIEPMWEDEKNKRGGRWLITLNKQQRRSDLDRFWLETLLCLIGESFDDYSDDVCGAVVNVRAKGDKIAIWTTECENREAVTHIGRVYKERLGLPPKIVIGYQSHADTATKSGSTTKNRFVV | OC(=O)/C(=N/Nc1scc(n1)c1ccc(c(c1)Cl)Cl)/Cc1ccccc1N(=O)=O | 20.5 | 4.688246 | O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | -1.165353 |
GMSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | N#Cc1c(=O)[nH]c(nc1c1ccc(cc1)Cl)S[C@@H](C(=O)Nc1ccc(cc1)S(=O)(=O)N)C | 0.005 | 8.30103 | C[C@@H](Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 | 1.150727 |
DRPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSSLTKQSEEGVTFKSLDGSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYFA | CO[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CCc1c2nc([nH]c2cc2c1[nH]c(=N)[nH]c2=O)NC | 0.288 | 6.540607 | CNc1nc2c(CC[C@H]3O[C@@H](OC)[C@H](O)[C@@H]3O)c3[nH]c(=N)[nH]c(=O)c3cc2[nH]1 | 0.022157 |
LELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKLAMENLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGTTQPMKLNTRPSTGLLRHILQQVYNHSVTDPEKLNNYEPFSPEVYGETSFDLVAQMIDEIKMTDDDLFVDLGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKWYGKKHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFANMKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKGSVSWTGKPVSYYLHTIDRTILENYFSSLKNP | OC(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+] | 0.27 | 6.568636 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O | 0.040126 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | CNc1nc(c(s1)c1ccnc(n1)Nc1ccc(cc1)O)C | 0.07 | 7.154902 | CNc1nc(C)c(-c2ccnc(Nc3ccc(O)cc3)n2)s1 | 0.415968 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OS(=O)(=O)N)C | 0.232 | 6.634512 | CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12 | 0.082357 |
PSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAPTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGGDGVNTVNLSTMAAIVVAAAGVPVVKHGNRASGGADTLEALGVRIDLGPDLVARSLAEVGIGFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGLSWLPAWEEGLRRASAAIDTGAAEQLLARWVRFGRQI | Cc1cc(C)c(c(c1)C(=O)O)N | 6.3 | 5.200659 | Cc1cc(C)c(N)c(C(=O)O)c1 | -0.836855 |
FEIPDRYKKPAKMLHEICIAESGASEEQLRTCLDGTVPTAPAAKCYIHCLFDKIDVVDEATGRILLDRLLYIIPDDVKAAVDHLTRECSHIVTPDKCETAYETVKCYFNAHDEVIKFCHLLVLE | Oc1ccc(cc1)/N=N/c1ccc(cc1)C(C)C | 0.12 | 6.920819 | CC(C)c1ccc(/N=N/c2ccc(O)cc2)cc1 | 0.265902 |
IRQRQRFGRLELKRISGRGFKNDEEILIGNGTIQKIGIWDGEEEFHVRCGECRGILKKSKMKLEKLLINSAKKEDMRDLIILCMVFSQDTRMFQGVRGEINFLNRAGQLLSPMYQLQRYFLNRSSDLFDQWGYEESPKASELHGINESMNASDYTLKGVVVTKN | O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O | 169 | 3.772113 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 | -1.752666 |
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=N)[nH]c1=O)COP(=O)(O)O | 844.200012 | 3.073555 | N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -2.200497 |
KLKQDTIDRLTTDTYFTEKEIRQWHKGFLKDCPNGLLTEQGFIKIYKQFFPDGDPSKFASLVFRVFDENNDGAIEFEEFIRALSITSRGNLDEKLHWAFRLYDVDNDGYITREEMYNIVDAIYQMVTPQKRVDKIFDQMDKNHDDRLTLEEFREGSKADPRMVQALSLG | C[N@@H+]1CC[N@H+](CC1)[NH2+]CCN1c2ccccc2Sc2c1cc(Cl)cc2 | 69.599998 | 4.157391 | C[NH+]1CC[NH+]([NH2+]CCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | -1.505673 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(c1ccccc1)Nc1nc2c(o1)ccc(c2)S(=O)(=O)N | 0.0609 | 7.215383 | NS(=O)(=O)c1ccc2oc(NC(=O)c3ccccc3)nc2c1 | 0.454741 |
MKFTVEREHLLKPLQQVSGPPTLPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNVSYVLDVLNALKCENVRMMLTDSVSSVQIEDAASQSAAYVVMPM | OC(=O)[C@@H]1CC[C@H]2C(=Nc3c2cc(cc3)Cl)C1 | 74 | 4.130768 | O=C(O)[C@@H]1CC[C@H]2C(=Nc3ccc(Cl)cc32)C1 | -1.52274 |
AFDWDAYLEETGSEAAPAKCFKQAQNPPNNDFKIGMKLEALDPRNVTSTCIATVVGVLGSRLRLRLDGSDSQNDFWRLVDSTEIHAIGHCEKNGGMLQPPLGFCMNASSWPGYLCKILNNAMVAPEEIFQPEPPEPEENLFKVGQKLEAVDKKNPQLICCATVDAIKDDQIHVTFDGWRGAFDYWCNYRSRDIFPAGWCARSCHPMQPPGHK | C[NH2+]CCCC[C@@H](C(=O)O)[NH3+] | 2,500 | 2.60206 | C[NH2+]CCCC[C@H]([NH3+])C(=O)O | -2.502763 |
SARLKGITLRIGVIESVPFTIVANVIDRNTTKLTGYVLDLIEYLRDKMGFVADVQLAPPNTSYTGLVLALANGDYDIAIGDITVTSARREIVAFSNSISDNSMRILMRKGTLIDGMDDLKNGKIPYNRIGIRIGTAGEDYYLREISGGSRNFYPLKSRQEMYDSLLAGIIDVSFMDIGTAEYVTNNIYCNLTLVGEDFDKSTFGIVTPKEWLYAKDLDVNILSLRETGILDNLKKKWFQTKACP | OC[C@@H](C(=O)O)[NH3+] | 24.5 | 4.610834 | [NH3+][C@@H](CO)C(=O)O | -1.21498 |
APSPEEKLHLITRNLQEVLGEEKLKEILKERELKIYWGTATTGKPHVAYFVPMSKIADFLKAGCEVTILFADLHAYLDNMKAPWELLELRVSYYENVIKAMLESIGVPLEKLKFIKGTDYQLSKEYTLDVYRLSSVVTQHDSKKAGAEVVKQVEHPLLSGLLYPGLQALDEEYLKVDAQFGGIDQRKIFTFAEKYLPALGYSKRVHLMNPMVPGLTGSKIDLLDRKEDVKKKLKKAFCEPGNVENNGVLSFIKHVLFPLKSEFVILRDEKWGGNKTYTAYVDLEKDFAAEVVHPGDLKNSVEVALNKLLDPIREKFNTPALKKLASAAYP | Oc1ccc(cc1)/C=C\c1cc(O)cc(c1)O | 22.299999 | 4.651695 | Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1 | -1.188785 |
QVQLQQSGAELVKPGASVKLSCTASGFNIKDTYMHWVKQRPKQGLEWIGRIDPANVDTKYDPKFQDKATITADTSSKTTYLQLSSLTSEDTAVYYCASYYGIYWGQGTTLTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSC | OC(=O)CCCC[P@@](=O)(Oc1ccc(cc1)N(=O)=O)O | 0.01 | 8 | O=C(O)CCCC[P@](=O)(O)Oc1ccc([N+](=O)[O-])cc1 | 0.957743 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [NH3+]Cc1ccccc1 | 1,580 | 2.801343 | [NH3+]Cc1ccccc1 | -2.375006 |
NYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMAAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEY | COc1cc(ccc1Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl)N1CCC(CC1)[N@@H+]1CC[N@H+](CC1)C | 0.00065 | 9.187087 | COc1cc(N2CCC([NH+]3CC[NH+](C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 | 1.718759 |
VDRGLASANVDFAFSLYKQLVLKAPDKNVIFSPVSISTALAFLSLGAHNTTLTEILKGLKFNLTETSEAEIHQSFQHLLRTLNQSSDELQLSMGNAMFVKEQLSLLDRFTEDAKRLYGSEAFATDFQDSAAAKKLINDYVKNGTRGKITDLIKDLDSQTMMVLVNYIFFKAKWEMPFDPQDTHQSRFYLSKKKWVMVPMMSLHHLTIPYFRDEELSCTVVQLNYTGNASVFFILPDQDKMEEVEAMLSRETLARWGDSLEFREIGELYLPKFSISRDYNLNDILLQLGIEEAFTSKADLSGITGARNLAVSQVVHKAVLDVFEEGTEASAATAVKITLL | OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C | 3.8 | 5.420217 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | -0.696102 |
GLGTARLQLVEFSAFVEPQRHLFVHISQLESVDVRQIYDKFPEKKGGLRELYDRGPPHAFFLVKFWADLNWGFYGVSSQYESLEHMTLTCSSKVCSFGKQVVEKVETERAQLEDGRFVYRLLRSPMCEYLVNFLHKLRQLPERYMMNSVLENFTILQVVTNRDTQELLLCTAYVFEVSTSERGAQHHIYRLVR | OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F | 73 | 4.136677 | O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1 | -1.518952 |
PSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAPTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGGDGVNTVNLSTMAAIVVAAAGVPVVKHGNRAASSLSGGADTLEALGVRIDLGPDLVARSLAEVGIGFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGLSSRAEWLPAWEEGLRRASAAIDTGAAEQLLARWVRFGRQI | OC(=O)c1ccccc1O | 119 | 3.924453 | O=C(O)c1ccccc1O | -1.655004 |
SVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIREGAMSEEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEASVIHRDLAARNCLVGENQVIKVSDFGMTRFPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAAIAAS | O=C(C1=NN=C2[C@H]1C[C@H]1[C@@](C2)(C1(F)F)C)Nc1cnn(c1)[C@@H]([C@H]1CCCCS1(=O)=O)c1ccccc1 | 0.00009 | 10.045757 | C[C@@]12CC3=NN=C(C(=O)Nc4cnn([C@H](c5ccccc5)[C@H]5CCCCS5(=O)=O)c4)[C@@H]3C[C@@H]1C2(F)F | 2.269235 |
ITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | [NH3+]CCC[NH2+]CCCCCC(C(F)(F)F)(O)O | 0.8 | 6.09691 | [NH3+]CCC[NH2+]CCCCCC(O)(O)C(F)(F)F | -0.262288 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)O)C | 0.0006 | 9.221848 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 1.741044 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | CC[C@H]1N(Cc2ccc3c(c2)OCO3)C(=O)[C@H]2[C@@H]1C(C)(C)[N@@H+]([C@H]2c1ccc(cc1)C(=N)N)C | 7.315 | 5.135786 | CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc3c(c1)OCO3)[C@H](c1ccc(C(=N)N)cc1)[N@@H+](C)C2(C)C | -0.878445 |
AAAIGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVALNPQNSVFDAKRLIGRKFGDPVVQSDMKHWPFQVINDGDKPKVQVSYKGETKAFYPEEISSMVLTKMKEIAEAYLGYPVTNAVITVPAYFNDSQRQATKDAGVIAGLNVLRIINEPTAAAIAYGLDRTGKGERNVLIFDLGGGTFDVSILTIDDGIFEVKATAGDTHLGGEDFDNRLVNHFVEEFKRKHKKDISQNKRAVRRLRTACERAKRTLSSSTQASLEIDSLFEGIDFYTSITRARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDLVLVGGSTRIPKVQKLLQDFFNGRDLNKSINPDEAVAYGAAVQAAILM | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 0.03115 | 7.506542 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | 0.641397 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(=O)N[C@H](C(=O)N[N@H+](C[C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)C)Cc1ccccc1)O)CC1CCCCC1)C(C)C | 0.009 | 8.045757 | CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[N@H+](CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C | 0.987077 |
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGEC | OC(=O)[C@H](Cn1cc(I)c(=O)[nH]c1=O)[NH3+] | 0.105 | 6.978811 | [NH3+][C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O | 0.30308 |
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | Brc1ccc(cc1)/C=C/C[NH2+]CCNS(=O)(=O)c1cccc2c1ccnc2 | 0.048 | 7.318759 | O=S(=O)(NCC[NH2+]C/C=C/c1ccc(Br)cc1)c1cccc2cnccc12 | 0.521013 |
KPFTLPVLTIGEMTNSRFPAPIDMLYTSPNGNVVVQPQNGRCTLDGELQGSTQLVPANVCAFRGKITARIVDQAAHQWHMQIDNPNGTLFDPTEDVPAPLGTPDFKAKIFGVISQRNDYNDGSQGPANRAHDAVVPTTSAKFTPKLGSILVGTWENNDIETQPSKFTPVGLLEMNDFNQWSLPNYSGALTLNMGLAPAVFPTFPGEQILFFRSFIPLKGGHGNPAIDCLLPQEWIQHFYQESAPSQTSVALIRYVNPDTGRVLFEGKLHRQGFITIAKSGDGPIVVPPNGYFRFDSWVNQFYSLAPM | O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)O)C)C)O)C | 1.2 | 5.920819 | C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | -0.375176 |
RFLCGVVEGFYGRPWVMEQRKELFRRLQKWELNTYLYAPKDDYKHRMFWREMYSVEEAEQLMTLISAAREYEIEFIYAISPGLDITFSNPKEVSTLKRKLDQVSQFGCRSFALLFDDIDHNMCAADKEVFSSFAHAQVSITNEIYQYLGEPETFLFCPTEYCGTFCYPNVSQSPYLRTVGEKLLPGIEVLWTGPKVVSKEIPVESIEEVSKIIKRAPVIWDNIHANDYDQKRLFLGPYKGRSTELIPRLKGVLTNPNCEFEANYVAIHTLATWYKSNMNDVLYSPQMALKLALTEWLQEFGVPHQFVPGPNEKPLYTAEPVTLEDLQLLADLFYLPYEHGPKGAQMLREFQWLRANSSVVSSEKIEEWRSRAAKFEEMCGLVMGMFTRLSNCANRTILYDMYSYVWDIKSIMSMVKSFVQWLGCLIGDQEPWAFRGGLAGEFQRLLPI | CNC(=O)C[C@H]1[N@H+](CCCc2cccc(c2)C(F)(F)F)[C@@H]([C@H]([C@H]1O)O)CO | 0.008 | 8.09691 | CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)[N@H+]1CCCc1cccc(C(F)(F)F)c1 | 1.01987 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [NH3+]Cc1cccc(c1)n1cccc1 | 40 | 4.39794 | [NH3+]Cc1cccc(-n2cccc2)c1 | -1.351462 |
MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKNL | c1ccccc1 | 175 | 3.756962 | c1ccccc1 | -1.762379 |
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQT | C=CC[N@@H+](Cc1ccc2c(c1C(=O)O)OCO2)Cc1ccccc1C(=O)NC(c1ccc(cc1)OC)c1ccc(cc1)OC | 7.6 | 5.119186 | C=CC[N@H+](Cc1ccccc1C(=O)NC(c1ccc(OC)cc1)c1ccc(OC)cc1)Cc1ccc2c(c1C(=O)O)OCO2 | -0.889086 |
SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCCYGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNLNTYSKKYMLYPDFLCKGELKC | COc1c(O)ccc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O | 1.18 | 5.928118 | COc1c(O)ccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 | -0.370497 |
KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTRITK | OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O | 8 | 5.09691 | OC[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO | -0.903367 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)CC(C)C | 0.00048 | 9.318759 | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)cc1 | 1.803171 |
AKTITIKVDTFKDRKPISPYIYGTNQDLAGDENMAARRLGGNRMTGYNWENNMSNAGSDWQQSSDNYLCSNGGLTQAECEKPGAVTTSFHDQSLKLGTYSLVTLPMAGYVAKDGNGSVQESEAAPSARWNQVVNAKNAPFQLQPDLNDNYVYVDEFVHFLVNKYGTASTKAGVKGYALDNEPALWSHTHPRIHGEKVGAKELVDRSVSLSKAVKAIDAGAEVFGPVLYGFGAYKDLQTAPDWDSVKGNYSWFVDYYLDQMRLSSQVEGKRLLDVFDVHWYPEAMGGGIRITNEVGNDETKKARMQAPRTLWDPTYKEDSWIAQWNSEFLPILPRLKQSVDKYYPGTKLAMTEYSYGGENDISGGIAMTDVLGILGKNDVYMANYWKLKDGVNNYVSAAYKLYRNYDGKNSTFGDTSVSAQTSDIVNSSVHASVTNASDKELHLVVMNKSMDSAFDAQFDLSGAKTYISGKVWGFDKNSSQIKEAAPITQISGNRFTYTVPPLTAYHIVLTTG | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)C[NH2+][C@@H]([C@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O | 0.95 | 6.022276 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[NH2+]C[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | -0.310134 |
GSVVIVGRIILSGSGSITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVVSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQAPPGARSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGIDPNIRTGVRTITTGAPVTYSTYGKFLADGGCSGGAYDIIICDECHSTDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNIEEVALSNTGEIPFYGKAIPIEAIRGGRHLIFCHSKKKCDELAAKLSGLGINAVAYYRGLDVSVIPTIGDVVVVATDALMTGYTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTVPQDAVSRSQRRGRTGRGRRGIYRFVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWESVFTGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHGPTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVVT | CC[C@H](c1ccc(c(c1F)Oc1ccccc1)Cl)[NH2+][C@H](CC(=O)NCC[NH3+])C | 0.022 | 7.657578 | CC[C@@H]([NH2+][C@@H](C)CC(=O)NCC[NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F | 0.738223 |
PSLGTKEGYLTKQGGLVKTWKTRWFTLHRNELKYFKDQMSPEPIRILDLTECSAVQFDYSQERVNCFCLVFPFRTFYLCAKTGVEADEWIKILRWKLSQI | O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O | 0.043 | 7.366531 | O=P(O)(O)O[C@H]1[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O | 0.55164 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCCCNC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)N | 0.02 | 7.69897 | CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl | 0.764759 |
FSMKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG | CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2N | 0.75 | 6.124939 | CSC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O | -0.244319 |
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | [NH3+]Cc1ccc(cc1CNC(=O)N[C@H](c1nc(c([nH]1)C1=CC2=NN=C(C2=CC1)N)Cl)Cc1ccccc1)Cl | 0.0058 | 8.236572 | NC1=NN=C2C=C(c3[nH]c([C@H](Cc4ccccc4)NC(=O)NCc4cc(Cl)ccc4C[NH3+])nc3Cl)CC=C12 | 1.109404 |
VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRELTFRVVVGEHNLNQNNGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLAQSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYLPTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQYAVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN | C[C@@H](C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F | 0.2 | 6.69897 | C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)Nc1ccc(C(F)(F)F)cc1 | 0.12368 |
GLKAAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVNRVGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVKKVSDVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGLRDVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSWLYLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDLGHLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYPYMYLAGYHCRNRNVREALQAWADTATVIQDYNYCREDEEIYKEFFEVANDVIPNLLKEAASLLEAGSQGSALQDPECFAHLLRFYDGICKWEEGSPTPVLHVGWATFLVQSLGRFEGQVRQKVRIVSVPAPVLTFQSEKMKGMKELLVATKINSSAIKLQLTAQSQVQ | N#Cc1ccc(cc1)OCCC[N@@H+]1CC[C@H](CC1)[C@@](c1ccccc1)(C1CCCC1)O | 0.285 | 6.545155 | N#Cc1ccc(OCCC[NH+]2CCC([C@@](O)(c3ccccc3)C3CCCC3)CC2)cc1 | 0.025072 |
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETNKFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVQPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA | COCCOCCOCCOCCOCc1nnn(c1)CCCC[C@@H](C(=O)O)NC(=O)N[C@H](C(=O)O)CCC(=O)O | 0.00134 | 8.872895 | COCCOCCOCCOCCOCc1cn(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nn1 | 1.517337 |
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDL | Fc1ccc(cc1)NS(=O)(=O)[C@H](c1nc2c(o1)cccc2)Cc1ccc(cc1)NC(=O)C(=O)O | 35 | 4.455932 | O=C(O)C(=O)Nc1ccc(C[C@@H](c2nc3ccccc3o2)S(=O)(=O)Nc2ccc(F)cc2)cc1 | -1.314284 |
SHMLTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLG | O=C(c1cc(n(n1)c1ccccc1)c1ccccc1)Nc1[nH]nnn1 | 239 | 3.621602 | O=C(Nc1nnn[nH]1)c1cc(-c2ccccc2)n(-c2ccccc2)n1 | -1.849156 |
TTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDS | C[N@@H+]1CC[N@@H+](CC1)C1CCN(CC1)C(=O)Nc1nccc(c1)Oc1ccc(c(c1)F)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F | 0.025 | 7.60206 | C[NH+]1CC[NH+](C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1 | 0.702632 |
TTAVKIGIIGGTGLDDPEILEGRTEKYVDTPFGKPSDALILGKIKNVDCVLLARHGRQHTIMPSKVNYQANIWALKEEGCTHVIVTTACGSLREEIQPGDIVIIDQFIDRTTMRPQSFYDGSHSCARGVCHIPMAEPFCPKTREVLIETAKKLGLRCHSKGTMVTIEGPRFSSRAESFMFRTWGADVINMTTVPEVVLAKEAGICYASIAMATDYDCWKEHEEAVSVDRVLKTLKENANKAKSLLLTTIPQIGSTEWSETLHNLKNMAQFSVLL | C#CCCCSC[C@H]1C[N@H+](C[C@@H]1O)Cc1c[nH]c2c1ncnc2N | 0.00094 | 9.026872 | C#CCCCSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O | 1.616049 |
MLSVDDCFGMGRSAYNEGDYYHTVLWMEQVLKQLDAGEEATTTKSQVLDYLSYAVFQLGDLHRALELTRRLLSLDPSHERAGGNLRYFEQLLEEE | OC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C | 19.700001 | 4.705534 | C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)O | -1.15427 |
GANRTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRGNGC | CN1N=C([C@H]2[C@@H]1C[NH2+][C@@H]2C(=O)O)C(=O)O | 0.017 | 7.769551 | CN1N=C(C(=O)O)[C@@H]2[C@@H](C(=O)O)[NH2+]C[C@@H]21 | 0.810007 |
LSPNPPKLTKQMNAIIDTVINYKDSSGRQLSEVFIQLPSRKELPEYYELIRKPVDFKKIKERIRNHKYRSLGDLEKDVMLLCHNAQTFNLEGSQIYEDSIVLQSVFKSARQKIAK | O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)C1(F)CC1)C(=O)NCc1ccc(cc1OCCc1ccc(cc1)C[NH+]1CCN(CC1)c1cc(nnc1N)c1ccccc1O)c1scnc1C | 0.026 | 7.585027 | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCc2ccc(C[NH+]3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)cc2)c1 | 0.691712 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT | O=C([C@H]1C[N@H+](C[C@@H]1C(=O)Nc1ccc(cc1)Cl)CC(F)(F)F)Nc1ccc(cc1F)n1ccccc1=O | 0.009 | 8.045757 | O=C(Nc1ccc(Cl)cc1)[C@H]1C[N@H+](CC(F)(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F | 0.987077 |
DPSLQIDIPDALSERDKVKFTVHTKTTLPTFQSPEFSVTRQHEDFVWLHDTLIETTDYAGLIIPPAPTKPDFDGPREKMQKLGEGEGSMTKEEFAKMKQELEAEYLAVFKKTVSSHEVFLQRLSSHPVLSKDRNFHVFLEYDQSNVSYKYSKVNKEEENETEWLMEEI | OC[C@@H](OC[C@H](O)C)C | 25 | 4.60206 | C[C@@H](CO)OC[C@@H](C)O | -1.220605 |
ACWKANSCPGSAFESKDRLRSFALLYCRYNYKPPYGQGAFGYASAVSTHGWETEAQCINTFEQIITSCHGQSNGGTLELNSGRLSLAFGNCEEL | CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O | 1,800 | 2.744728 | CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | -2.411301 |
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP | COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O | 0.39 | 6.408936 | COc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1 | -0.062255 |
GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVK | [NH3+]Cc1cc(Cl)c(c(c1)Cl)c1ccccc1 | 12 | 4.920819 | [NH3+]Cc1cc(Cl)c(-c2ccccc2)c(Cl)c1 | -1.016255 |
GPIPEVLKNYMDAQYYGEIGIGTPPQCFTVVFDTGSSNLWVPSIHCKLLDIACWIHHKYNSDKSSTYVKNGTSFDIHYGSGSLSGYLSQDTVSVPCQ | CC(C[C@@H]([C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@H](CC(=O)O)O)CC(C)C)C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)C | 0.000004 | 11.420217 | CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C | 3.150371 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | Fc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1[N@@H+]([C@H]2c2ccc(cc2)C(=N)N)CCC1 | 0.057 | 7.244125 | N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[N@@H+]32)cc1 | 0.473167 |
TLGALEFSLLYDQDNSNLQCTIIRAKGLKPMDSNGLADPYVKLHLLPGASKSNKLRTKTLRNTRNPVWNETLQYHGITEEDMQRKTLRISVCDEDKFGHNEFIGETRFSLKKLKANQRKNFNICLERVI | 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 | 9.4 | 5.026872 | 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 | -0.948267 |
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHS | Clc1ccc(c(c1)Cl)C(=O)N([C@H](C(=O)O)Cc1ccccc1)Cc1cccc(c1)C(F)(F)F | 2.2 | 5.657578 | O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(Cl)cc1Cl | -0.543935 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPNNIIGRNLLTQIGCTLNF | NC(=N)NCCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)C[C@@H]([C@@H](NC(=O)C)CC1CCCCC1)O)CCC(=O)N | 2.1 | 5.677781 | CC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C | -0.530983 |
MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAINQVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK | Oc1ccccc1 | 91 | 4.040958 | Oc1ccccc1 | -1.580315 |
DEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV | CN(C1=CCN(C=C1)Cc1ccc(cc1)CCCCc1ccc(cc1)Cn1cnc2c1ncnc2N)C | 0.038 | 7.420217 | CN(C)C1=CCN(Cc2ccc(CCCCc3ccc(Cn4cnc5c(N)ncnc54)cc3)cc2)C=C1 | 0.586056 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(Nc1ccc(cc1F)S(=O)(=O)N)Cc1cccs1 | 0.39 | 6.408936 | NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(F)c1 | -0.062255 |
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.