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 |
|---|---|---|---|---|---|
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(OC(C)(C)C)NCCCCOc1ccc(cc1)S(=O)(=O)N | 0.0057 | 8.244125 | CC(C)(C)OC(=O)NCCCCOc1ccc(S(N)(=O)=O)cc1 | 1.114246 |
GPHSLRYFVTAVSRPGLGEPRYMEVGYVDDTEFVRFDSDAENPRYEPRARWMEQEGPEYWERETQKAKGNEQSFRVDLRTLLGYYNQSKGGSHTIQVISGCEVGSDGRLLRGYQQYAYDGCDYIALNEDLKTWTAADMAALITKHKWEQAGEAERLRAYLEGTCVEWLRRYLKNGNATLLRTDSPKAHVTHHSRPEDKVTLRCWALGFYPADITLTWQLNGEELIQDMELVETRPAGDGTFQKWASVVVPLGKEQYYTCHVYHQGLPEPLTLRW | OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)CCCNC(=N)N)[C@H](O)C)CC(=O)O)C)[NH3+] | 0.877 | 6.057001 | C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)C(=O)O | -0.287873 |
GMRVYLGADHAGYELKQRIIEHLKQTGHEPIDCGALRYDADDDYPAFCIAAATRTVADPGSLGIVLGGSGNGEQIAANKVPGARCALAWSVQTAALAREHNNAQLIGIGGRMHTVAEALAIVDAFVTTPWSKAQRHQRRIDILAEYERTHEAPPVPG | O[C@@H]([C@H](C(=O)O)O)COP(=O)(O)O | 1,700 | 2.769551 | O=C(O)[C@H](O)[C@H](O)COP(=O)(O)O | -2.395388 |
MSLLSKTRELNTLLQKHKGIAVDFKDVAQTISSVTVTNVFIVSRRGKILGSSLNELLKSQRIIQMLEERHIPSEYTERLMEVKQTESNIDIDNVLTVFPPENRELFIDSRTTIFPILGGGERLGTLVLGRVHDDFNENDLVLGEYAATVIGMEILREKHSEVEKEARDKAAITMAINSLSYSEKEAIEHIFEELGGTEGLLIASKVADRVGITRSVIVNALRKLESAGVIESRSKGTFIKVKKEKFLDELEK | 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 | 2,260 | 2.645892 | 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 | -2.474663 |
GPVIRVAGDSTAVGEGGRWMKEMVEAWGKKTGTRVEYIDSPADTNDRLALYQQYWAARSPDVDVYMIDVIWPGIVAPHALDLKPYLTEAELKEFFPRIVQNNTIRGKLTSLPFFTDAGILYYRKDLLEKYGYTSPPRTWNELEQMAERVMEGERRAGNRDFWGFVFQGKPYEGLTCDALEWIYSHGGGRIVEPDGTISVNNGRAALALNRAHGWVGRIAPQGVTSYAEEEARNVWQQGNSLFMRNWPYAYALGQAEGSPIRGKFGVTVLPKASADAPNAATLGGAQLMVSAYSRYPKEAVDLVKYLASYEVQKDNAVRLSRLPTRPALYTDRDVLARNPWFRDLLPVFQNAVSRPSDVAGARYNQVSEAIWTEVHSVLTGRKKGEQAVRDLEARIRRILRHHHH | OC[C@H]1O[C@H](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 | 1.04 | 5.982966 | OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -0.335335 |
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPCSLSGYLYAIKKILSWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSRYGPDFELDIDYFPHESHNDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY | ONC(=O)c1cnc(nc1)N1CCC(CC1)C[NH2+]Cc1cn(c2c1cccc2)C | 0.0284 | 7.546682 | Cn1cc(C[NH2+]CC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21 | 0.66713 |
MLKMEAVPLRLEHRQEVIDIIVASFYNKADLEQWLKPGVLRTDYSDILNDIWNVLVERDLSFVVYDTNTDRIIGTALNFDARNEPEVDIKSKLLIVFEFLEFCEGPIRDNYLPKGLNQILHSFMMGTAEKLNPRENIACMHFMEHEVLRVAREKQFAGIFTTNTSPLTQQLADVYHYKTLLNFQVNEYVHSDGSRPFGDAPDEQRAIVHWKEV | [NH3+]CCC(=O)NCCc1ccc(c(c1)O)O | 56.400002 | 4.248721 | [NH3+]CCC(=O)NCCc1ccc(O)c(O)c1 | -1.447123 |
PVDYQAEDATIVQGAVESNHAGYTGTGFVNYDNVAGSSVEWTVTVPSAGTYDVVVRYANGTTTSRPLDFSVNGSISASGVAFGSTGTWPAWTTKTVRVTLAAGVNKIKAVATTANGGPNVDKITL | O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O | 52.599998 | 4.279014 | O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O | -1.427703 |
TNRSLIVTTLLEEPFVMFRKSDRTLYGNDRFEGYCIDLLKELAHILGFSYEIRLVEDGKYGAQDDKGQWNGMVKELIDHKADLAVAPLTITHVREKAIDFSKPFMTLGVSILYRKGTPIDSADDLAKQTKIEYGAVKDGATMTFFKKSKISTFEKMWAFMSSKPSALVKNNEEGIQRTLTADYALLMESTTIEYITQRNCNLTQIGGLIDSKGYGIGTPMGSPYRDKITIAILQLQEEDKLHIMKEKWWRGSGCP | [NH3+][C@@H]([C@@H]1CC[C@@H]1C(=O)O)C(=O)O | 0.063 | 7.200659 | [NH3+][C@H](C(=O)O)[C@@H]1CC[C@@H]1C(=O)O | 0.445302 |
EVQLQESGPSLVKPSQTLSLTCSVTGDSVTSGYWSWIRQFPGNKLDYMGYISYRGSTYYNPSLKSRISITRDTSKNQVYLQLKSVSSEDTATYYCSYFDSDDYAMEYWGQGTSVTVSGGGGSGGGGSQIVLTQSPAIMSASPGEKVTLTCSASSSVSSSHLYWYQQKPGSSPKLWIYSTSNLASGVPARFSGSGSGTSYSLTISSMEAEDAASYFCHQWSSFPFTFGSGTKLEIKRA | C[NH2+][C@H](Cc1ccc2c(c1)OCO2)C | 0.017 | 7.769551 | C[NH2+][C@@H](C)Cc1ccc2c(c1)OCO2 | 0.810007 |
MLTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLGVNG | Cc1cc(Br)c2c(c1)oc(=O)cc2CP(=O)(O)O | 0.246 | 6.609065 | Cc1cc(Br)c2c(CP(=O)(O)O)cc(=O)oc2c1 | 0.066044 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(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)CC | 0.000005 | 11.30103 | CCC(CC)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 | 3.073963 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF | O[C@H](C[N@@H+]1CC[N@H+](C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1 | 0.033 | 7.481486 | CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CC[N@H+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 0.625334 |
LRPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGGGSVTLELSQLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSEDQIVLLKSSAIEVIMLRSNESFTMDDMSWTCGNQDYKYRVSDVTKAGHSLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLSNTLQTYIRCRHPPPGSHLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLVLEVFG | O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@H](C2CC2)O)C)C)/C1 | 0.00031 | 9.508638 | C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O | 1.924899 |
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQAEIAEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYADSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | Nc1ccc2c(c1)c(C)cc(n2)N | 80 | 4.09691 | Cc1cc(N)nc2ccc(N)cc12 | -1.544446 |
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ | OC(=O)[C@@H]1CCCC[C@@H]1c1nnc([nH]1)S | 4,500 | 2.346787 | O=C(O)[C@@H]1CCCC[C@@H]1c1nnc(S)[nH]1 | -2.666412 |
ASPQLEELITKVSKAHQETFPSLCQLGKYTTNSSADHRVQLDLGLWDKFSELATKCIIKIVEFAKRLPGFTGLSIADQITLLKAACLDILMLRICTRYTPEQDTMTFSDGLTLNRTQMHNAGFGPLTDLVFAFAGQLLPLEMDDTETGLLSAICLICGDRMDLEEPEKVDKLQEPLLEALRLYARRRRPSQPYMFPRMLMKITDLRGISTKGAERAITLKMEIPGPMPPLIREMLE | O=C(c1ccc2c(c1)ccc(c2)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C | 0.003 | 8.522879 | CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc4cc(C(=O)O)ccc4c3)ccc21 | 1.292949 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | OC(=O)Cc1ccc(cc1)OCc1ccccc1 | 1,080 | 2.966576 | O=C(O)Cc1ccc(OCc2ccccc2)cc1 | -2.269079 |
NEDWCAVCQNGGELLCCEKCPKVFHLSCHVPTLTNFPSGEWICTFCRDLSKPEVEYDKKTEGLVKLTPIDKRKCERLLLFLYCHEMSLAFQDPVPLTVPDYYKIIKNPMDLSTIKKRLQEDYSMYSKPEDFVADFRLIFQNCAEFNEPDSEVANAGIKLENYFEELLKNLYP | COC(=O)N1CCCc2c1ccc(c2)N | 160 | 3.79588 | COC(=O)N1CCCc2cc(N)ccc21 | -1.73743 |
SVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRK | C[NH2+]Cc1ccc2c(c1)c1ccc(cc1n2CC)c1scc(c1)C | 4.1 | 5.387216 | CCn1c2ccc(C[NH2+]C)cc2c2ccc(-c3cc(C)cs3)cc21 | -0.717258 |
DQFRAIIESPEGAGHVGYQYRRNTGSTMRMVSDVLDERVSLWDFHCDPSGNVIQPGPNVDSRQYLQAAIDYVSSNGGGTITIPAGYTWYLGSYGVGGIAGHSGIIQLRSNVNLNIEGRIHLSPFFDLKPFQVFVGFDNGDPASSGNLENCHIYGHGVVDFGGYEFGASSQLRNGVAFGRSYNCSVTGITFQNGDVTWAITLGWNGYGSNCYVRKCRFINLVNSSVNANHSTVYVNCPYSGVESCYFSMSSSFARNIACSVELHQHDTFYRGSTVNGYCRGAYVVMHAAEAAGAGSYAYNMQVENNIAVIYGQFVILGSDVTATVSGHLNDVIVSGNIVSIGERAAFSAPFGAFIDIGPDNSGASNVQDIQRVLVTGNSFYAPANITDSAAITLRANLNGCTFIANNFDCRYMVYNAPGTTSPVVQNLVWDKSNVIGGTHANQRAGQNLFDMQFASVVNSTIEVQLSCEDLSMFSCILFPASCQLSYSKITVDSAWTKSMSNTAVFEGNQQAGANVYVSYPATVNLTSYNTQGAVPFFSTDTNYAWVTSAYSLSINENLDFSPPATYTNKANGQLVGVGYNEIGGVRSVSVRLMLQRQV | OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O | 210 | 3.677781 | CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](CO)O[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | -1.813141 |
PAVHLSNGPGQEPIAVMTFDLTKITKTSSSFEVRTWDPEGVIFYGDTNPKDDWFMLGLRDGRPEIQLHNHWAQLTVGAGPRLDDGRWHQVEVKMEGDSVLLEVDGEEVLRLRQVSGPLTSKRHPIMRIALGGLLFPASNLRLPLVPALDGCLRRDSWLDKQAEISASAPTSLRSC | Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C | 0.00148 | 8.829739 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 1.489671 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFDFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | ON1CC=CCC1=S | 500 | 3.30103 | ON1CC=CCC1=S | -2.054668 |
MVSLAQVRGALCGALLGDCMGAEFEGSDAVELPDVLEFVRLLEKEKKAGTLFYTDDTAMTRAVIQSLIAKPDFDEVDMAKRFAEEYKKEPTRGYGAGVVQVFKKLLSPKYSDVFQPAREQFDGKGSYGNGGAMRVASIALAYPNIQDVIKFARRSAQLTHASPLGYNGAILQALAVHFALQGELKRDTFLEQLIGEMERIEGLPFCSRLKKIKEFLASSNVPKADIVDELGHGIAALESVPTAIYSFLHCMESDPDIPDLYNNLQRTIIYSISLGGDTDTIATMAGAIAGAYYGMDQVTPSWKRSCEAIVETEESAVKLYELYCKQL | O[C@H]1C[NH2+][C@@H](C1)CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O | 54.200001 | 4.266001 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2C[C@@H](O)C[NH2+]2)[C@@H](O)[C@H]1O | -1.436045 |
QGLVYCAEANPVSFNPQVTTTGSTIDIIANQLYDRLISIDPVTAEFKSELATDWKISKDGKSVTFTLRKGVKFHTTAYFTPTREFNADDVIFTFSRLFDVYNPYHFVGDANYPYFQSVGIDQLIRKIVRVSDHQVRFELFNAESSFLANMATDFAVVLSKEYAMALKANNQENLFDQYPVGTGPYIYKEYRRDHLVRFYKNADYWKHEVALEQLVYDITPNGTTRIAKILTKECDVTAHPSSAQLSILAQRDDINVERETNLNIGYWAFNTERPPFDNLKVRQALVHAIDIEKIMQAVYYGNGLRARSILPPTSWAFEPQKNMPIFDPQLAKKLLTEAGYEKGFDMSIWAMPVSRIYNPNARKMAELMQSDLRKIGVNVNIVEYEWNTFIQRIGEHRHDSVLLGWAADTPDPDNFFSPLLSCTATFSGKNPANWCNPEFDLLLTKALDTTDLNLRKQYYDAAQSMIIEQLPLYPIAHGMRFQASSADVEGITLGPFGAISLANARKK | C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)[NH3+] | 7.7 | 5.113509 | C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)O | -0.892725 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGVGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | 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 | 0.002 | 8.69897 | 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 | 1.405838 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Cc1cc(C)nc(n1)Sc1c(F)c(F)c(c(c1F)F)S(=O)(=O)N | 0.01 | 8 | Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1 | 0.957743 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | O=C([C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+])NCc1cccnc1 | 33.400002 | 4.476254 | [NH3+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccnc1 | -1.301257 |
TIFPDDFLWGGAVAANQVEGAYNEDGKGLSVQDVLPKGGLGEATENPTEDNLKLIGIDFYHKYKEDISLFSEMGFNVFRTSIAWSRIFPKGDEEEPNEAGLKYYDELFDELHAHGIEPLVTLSHYETPLYLARKYHGWVDRRMIHFYEKFARTVLERYKDKVKYWLTFNEVNSVLELPFTSGGIDIPKENLSKQELYQAIHHELVASSLVTKIAREINSEFKVGCMVLAMPAYPMTPNPKDVWATHEYENLNYLFSDVHVRGYYPNYAKRYFKENDINIEFAAEDAELLKNYTVDFLSFSYYMSVTQSALPGLVNPYLESSEWGWQIDPIGLRIILNRYYDRYQIPLFIVENGLGAKDQLIKDELNNLTVQDDYRIQYMKEHLLQVAEALQDGVEIMGYTSWGCIDCVSMSTAQLSKRYGLIYVDRNDDGSGTLNRYKKMSFTWYKEVIESNGESLF | OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1S[C@@H]1O[C@@H](COP(=O)(O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O | 408.700012 | 3.388595 | O=P(O)(O)OC[C@@H]1O[C@@H](S[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -1.998531 |
PIVQNLQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYS | O=C1N[C@H](C2=C(N=N[C@@H]12)c1ccccc1)c1cccnc1 | 20 | 4.69897 | O=C1N[C@@H](c2cccnc2)C2=C(c3ccccc3)N=N[C@@H]12 | -1.158478 |
EPRPNEECLQILGNAEKGAKFLSDAEIIQLVNAKHIPAYKLETLIETHERGVSIRRQLLSKKLSEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEGCLVASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLETSEGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMISKGTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAVIPAKVVREVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAGH | O[C@@H](C[C@H](CC(=O)O)O)CCn1c(nc(c1C(C)C)C(=O)NCc1ccccc1)c1ccc(cc1)F | 0.0135 | 7.869666 | CC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O | 0.874189 |
TETQSLELAKELISRPSVTPDDRDCQKLLAERLHKIGFAAEELHFGDTKNIWLRRGTKAPVVCFAGHTDVVPTGPVEKWDSPPFEPAERDGRLYGRGAADMKTSIACFVTACERFVAKHPNHQGSIALLITSDEEGDALDGTTKVVDVLKARDELIDYCIVGEPTAVDKLGDMIKNGRRGSLSGNLTVKGKQGHIAYPHLAINPVHTFAPALLELTQEVWDEGNEYFPPTSFQISNINGGTGATNVIPGELNVKFNFRFSTESTEAGLKQRVHAILDKHGVQYDLQWSCSGQPFLTQAGKLTDVARAAIAETCGIEAELSTTGGTSDGRFIKAIAQELIELGPSNATIHQINENVRLNDIPKLSAVYEGILARLL | SC[C@H](C(=O)N1CCC[C@H]1C(=O)O)C | 2.8 | 5.552842 | C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O | -0.611079 |
GSVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTISEEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMTPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAESG | O[C@@H]1CC[C@H](CC1)Nc1nc(Nc2[nH]nc(c2)c2ccccc2)cc(c1)S(=O)(=O)c1ccccc1 | 0.0023 | 8.638272 | O=S(=O)(c1ccccc1)c1cc(Nc2cc(-c3ccccc3)n[nH]2)nc(N[C@H]2CC[C@H](O)CC2)c1 | 1.366926 |
ADCGLRPLFEKKSLEDKTERELLESYID | O=C1[C@H](CCN1[C@H](C(=O)N1CCOCC1)C)NS(=O)(=O)/C=C(/c1ccc(s1)Cl)\C | 0.002 | 8.69897 | C/C(=C\S(=O)(=O)N[C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)c1ccc(Cl)s1 | 1.405838 |
MVLAPGASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPAD | [NH3+][C@@H]1CC[C@H](CC1)COC(=O)N[C@H]1CCC(=O)NC1=O | 5 | 5.30103 | [NH3+][C@H]1CC[C@H](COC(=O)N[C@H]2CCC(=O)NC2=O)CC1 | -0.77251 |
SHMLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTH | C[NH2+][C@H](C(=O)N[C@H](C(=O)N1CC[C@@H]([C@H]1C(=O)Nc1ccccc1c1ncccn1)C)C1CCCCC1)C | 34 | 4.468521 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1C(=O)Nc1ccccc1-c1ncccn1)C1CCCCC1 | -1.306214 |
STEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEKMSKDGKKKKKK | [NH3+]CCC1=C(C)N=C2[C@@H]1C(=CC(=C2)Cl)Cl | 1,100 | 2.958607 | CC1=C(CC[NH3+])[C@H]2C(Cl)=CC(Cl)=CC2=N1 | -2.274188 |
DIVMTQSPSSLAVSAGEKVTMSCKSSQSLLNSRTRKNYLAWYQQKPGQSPKLLIYWASTRESGVPDRFTGSGSGTDFTLTISSVQAEDLAVYYCKQSYNLRTFGGGTKLELKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKSIAVKWKIDGSERQNGVLNSWTDQDKKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNE | CCCO[C@@]1(C[C@@H](O[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[C@@H](CO)O)O)C(=O)O)[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)O | 0.3 | 6.522879 | CCCO[C@]1(C(=O)O)C[C@@H](O[C@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](O)[C@@H]([C@H](O)CO)O1 | 0.010792 |
KSKLAKPIQDLIKMIFDVESMKKAMVEFEIDLQKMPLGKLSKRQIQSAYSILNEVQQAVSDGGSESQILDLSNRFYTLIPHDFGMKKPPLLSNLEYIQAKVQMLDNLLDIEVAYSLLRGGNEDGDKDPIDINYEKLRTDIKVVDKDSEEAKIIKQYVKNTHAATHNAYDLKVVEIFRIEREGESQRYKPFKQLHNRQLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQADPIGLILLGEVALGNMYELKNASHITKLPKGKHSVKGLGKTAPDPTATTTLDGVEVPLGNGISTGINDTCLLYNEYIVYDVAQVNLKYLLKLKFNY | C[C@H]1N([C@@H]2CC[N@H+](CC2)C2CCCCC2)C(=O)c2c1cccc2C(=O)N | 1.76 | 5.754488 | C[C@@H]1c2cccc(C(N)=O)c2C(=O)N1C1CC[NH+](C2CCCCC2)CC1 | -0.481808 |
MIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFDGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISY | FC([C@]([C@@H](C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc1ccc(cc1)N)(O)C)F | 0.000004 | 11.455932 | C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)N=O | 3.173268 |
RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCKDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL | OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)O)O | 14 | 4.853872 | CC(=O)N[C@@H]1[C@@H]([NH3+])C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -1.059173 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | On1ccc(cc1=S)C(F)(F)F | 14 | 4.853872 | On1ccc(C(F)(F)F)cc1=S | -1.059173 |
HDNVILELTVRNHPGVMTHVCGLFARRAFNVEGILCLPIQDSDKSHIWLLVNDDQRLEQMISQIDKLEDVVKVQRNQSDPTMFNKIAVFFQ | CC[C@@H]([C@@H](C(=O)O)[NH3+])C | 223 | 3.651695 | CC[C@H](C)[C@H]([NH3+])C(=O)O | -1.829864 |
MESLTLQPIARVDGTINLPGSKSVSNRALLLAALAHGKTVLTNLLDSDDVRHMLNALTALGVSYTLSADRTRCEIIGNGGPLHAEGALELFLGNAGTAMRPLAAALCLGSNDIVLTGEPRMKERPIGHLVDALRLGGAKITYLEQENYPPLRLQGGFTGGNVDVDGSVSSQFLTALLMTAPLAPEDTVIRIKGDLVSKPYIDITLNLMKTFGVEIENQHYQQFVVKGGQSYQSPGTYLVEGDASSASYFLAAAAIKGGTVKVTGIGRNSMQGDIRFADVLEKMGATICWGDDYISCTRGELNAIDMDMNHIPDAAMTIATAALFAKGTTTLRNIYNWRVKETDRLFAMATELRKVGAEVEEGHDYIRITPPEKLNFAEIATYNDHRMAMCFSLVALSDTPVTILDPKCTAKTFPDYFEQLARISQAA | O[C@@H]1[C@@H](C=C(C[C@H]1O[C@](P(=O)(O)O)(C(=O)O)C)C(=O)O)OP(=O)(O)O | 0.016 | 7.79588 | C[C@](O[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O)(C(=O)O)P(=O)(O)O | 0.826886 |
LDSKTFLSEHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHALDSENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYNPPQCIMCVNYVLSE | N#Cc1cc(cc(c1)F)Oc1ccc(c2c1CC([C@H]2O)(F)F)S(=O)(=O)C(F)F | 0.0425 | 7.371611 | N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@H]3O)c1 | 0.554896 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1[C@H]1CCO[C@H]1O2)O)CC(C)C | 0.000006 | 11.229148 | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3O[C@@H]4OCC[C@@H]4[C@H]32)cc1 | 3.027881 |
ALKDQLIVNLLKVPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLKTPKIVSSKDYSVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPQCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGVNVAGVSLKSLNPQLGTDADKEQWKDVHKQVVDSAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPISTMIKGLYGIKEDVFLSVPCILGQNGISDVVKVTLTPDEEARLKKSADTLWGIQKELQF | OC(=O)C(C(=O)O)Oc1ccc(cc1)Br | 210 | 3.677781 | O=C(O)C(Oc1ccc(Br)cc1)C(=O)O | -1.813141 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | N=C1N[C@](C(=O)N1C)(c1ccccc1)c1cccc(c1)c1cccnc1 | 0.53 | 6.275724 | CN1C(=N)N[C@](c2ccccc2)(c2cccc(-c3cccnc3)c2)C1=O | -0.147654 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF | COC(=O)N[C@H](C(=O)N[N@@H+](Cc1ccc(cc1)c1ccccn1)CC[C@](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(Cc1ccccc1)O)C(C)(C)C | 0.016 | 7.79588 | COC(=O)N[C@H](C(=O)N[N@H+](CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccccn2)cc1)C(C)(C)C | 0.826886 |
VKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVRFMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLVKFDPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGLE | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1ccn2)O | 0.056 | 7.251812 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nccn21 | 0.478095 |
KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCR | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)[NH2+]C[C@@H]([C@H]2O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C | 0.76 | 6.119186 | CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)[NH2+]C[C@H](O)[C@H]4O)[C@H](NC(C)=O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | -0.248007 |
ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEDAADGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNRRTHHDGAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIYTRVASYAAWIDSVL | [NH3+]Cc1cccc(c1)Nc1nc(N[C@H]2CCCC[C@H]2C(=O)O)nc2c1cccc2 | 35 | 4.455932 | [NH3+]Cc1cccc(Nc2nc(N[C@H]3CCCC[C@H]3C(=O)O)nc3ccccc23)c1 | -1.314284 |
RTHSLRYFRLGVSDPIGVPEFISVGYVDSHPITTYDSVTRQKEPRAPWMAENLAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCELLEDGSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHELLYQKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKETFPGVTALFCKAHGFYPPEIYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIELLYSCHVEHSGVHMVLQV | OC[C@H]([C@H]([C@H](Cn1c(O)c(C)nc2-c1nc(=O)[nH]c2=O)O)O)O | 1.65 | 5.782516 | Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1O | -0.463839 |
VLERNETMYYGGSLWSPPSNWNPFTPWNAVPGTTGLVYETMFFYDPLTGNFDPWLAEKGEWLDSKTYRVVLREGIYWHDNVPLTSEDVRFTFEIAKKYKGIHYSSVWEWLDHIETPDNRTVIFVFKDPRYHEWNELLYTLPIVPKHIWEEKDETTILQSSNEYPLGSGPYVAHSWDQNKMIFERFENWWGTKVMGVKPAPKYVVIVRVLSNNVALGMLMKGELDFSNFMLPGVPILKKVYNLNTWYDEPPYHLSSTVVGLFLNARKYPLSLPEFRRAIAMSINADPIVQRVYEGAVLKADPLGFLPNSVWMKYYPKEVVEKHGFKYDPEEAKSILDKLGFRDVNGDGFRETPDGKPIKLTIECPYGWTDWMQAIQVIVDQLKVVGINAEPYFPDSSKYYENMYKGEFDIEMNANGTGISSTPWTYFNTIFYPDALESEFSYTGNYGRYQNPEVESLLEELNRTPLDNVEKVTELCGKLGEILLKDLPFIPLWYGAMAFITQDNVWTNWPNEHNPYAWPCGWANWWQTGALKILFNLKPAK | OC[C@H]1O[C@@H](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 | 0.67 | 6.173925 | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | -0.212915 |
FTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLP | O=C(c1cccc(c1)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl)NC1CC[NH2+]CC1 | 0.016 | 7.79588 | Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)NC3CC[NH2+]CC3)c2)s1 | 0.826886 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT | Clc1ccc2c(c1)sc(c2)S(=O)(=O)N[C@H]1CCN(C1=O)[C@H](C(=O)N1CCOCC1)C | 0.015 | 7.823909 | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O | 0.844854 |
MVNVTVAYQTSAEPAKVAQADNTFAKESGATVDWRKFDSGASIVRALASGDVQIGNLGSSPLAVAASQQVPIEVFLLASKLGNSEALVVKKTISKPEDLIGKRIAVPFISTTHYSLLAALKHWGIKPGQVEIVNLQPPAIIAAWQRGDIDGAYVWAPAVNALEKDGKVLTDSEQVGQWGAPTLDVWVVRKDFAEKHPEVVKAFAKSAIDAQQPYIANPDVWLKQPENISKLARLSGVPEGDVPGLVKGNTYLTPQQQTAELTGPVNKAIIDTAQFLKEQGKVPAVANDYSQYVTSRFV | [NH3+]CCS(=O)(=O)O | 0.0016 | 8.79588 | [NH3+]CCS(=O)(=O)O | 1.467965 |
REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGT | [NH3+][C@H](C(=O)O)CC(C)C | 0.02 | 7.69897 | CC(C)C[C@H]([NH3+])C(=O)O | 0.764759 |
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | OC[C@H](CC(C)C)[NH3+] | 4,500 | 2.346787 | CC(C)C[C@H]([NH3+])CO | -2.666412 |
PPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ | COc1cc(cc(c1OC)OC)[C@H](CC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+] | 199 | 3.701147 | COc1cc([C@H](CC(=O)O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)cc(OC)c1OC | -1.798161 |
NVKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVRFMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLVKFDPDAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGLE | CCCCCCCC/N=C/1\OC[C@H]2N1[C@@H](O)[C@H](O)[C@H]([C@H]2O)O | 0.83 | 6.080922 | CCCCCCCC/N=C1\OC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)N12 | -0.272538 |
SKPQPIAAANWKCNGSQQSLSELIDLFNSTSINHDVQCVVASTFVHLAMTKERLSHPKFVIAAQNAIAKSGAFTGEVSLPILKDFGVNWIVLGHSERRAYYGETNEIVADKVAAAVASGFMVIACIGETLQERESGRTAVVVLTQIAAIAKKLKKADWAKVVIAYEPVWAIGTGKVATPQQAQEAHALIRSWVSSKIGADVAGELRILYGGSVNGKNARTLYQQRDVNGFLVGGASLKPEFVDIIKATQ | ONC(=O)COP(=O)(O)O | 4 | 5.39794 | O=C(COP(=O)(O)O)NO | -0.710383 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | Nc1nc(c(s1)c1ccnc(n1)Nc1cccc(c1)N(=O)=O)C | 0.002 | 8.69897 | Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1 | 1.405838 |
SEPQRLFFAIDLPAEIREQIIHWRAKHFPPEAGRPVAADNLHLTLAFLGEVSAEKEKALSLLAGRIRQPGFTLTLDDAGQWLRSRVVWLGMRQPPRGLIQLANMLRSQAARSGCFQSNRPFHPHITLLRDASEAVTIPPPGFNWSYAVTEFTLYASSFARGRTRYTPLKRWALTQ | 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 | 67 | 4.173925 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.495073 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@H]([C@@H]([C@@H]1[NH2+]CCN(C1)S(=O)(=O)c1cccc(c1)C)O)Cc1cc(F)cc(c1)F | 0.0008 | 9.09691 | COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CC[NH2+]2)c1 | 1.660949 |
HMDGYYKIKHKASGKFVHPKGGSSNPPNDTNLVLHSDKHERMLFQFVDLGDGYYKIKHKASGKFVHPKGGSSNPPNDTNLVLHSDKHERMLFQFVDLGDGYYKIKHKASGKFVHPKGGSSNPPNDTNLVLHSDKHERMLFQFVDL | OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)O)NC(=O)C | 330 | 3.481486 | CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O | -1.938981 |
KTLGEVWKRELNLLDKRQFELYKRTDIVEVDRDTARRHLAEGKVDTGVAVSRGTAKLRWFHERGYVKLEGRVIDLGCGRGGWCYYAAAQKEVSGVKGFTLGRDGHEKPMNVQSLGWNIITFKDKTDIHRLEPVKCDTLLCDIGESSSSSVTEGERTVRVLDTVEKWLACGVDNFCVKVLAPYMPDVLEKLELLQRRFGGTVIRNPLSRNSTHEMYYVSGARSNVTFTVNQTSRLLMRRMRRPTGKVTLEADVILPIGTRSV | 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 | 0.124 | 6.906579 | 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 | 0.256773 |
VFKKVLLTGTSEESFTAAADDAIDRAEDTLDNVVWAEVVDQGVEIGAVEERTYQTEVQVAFELD | OC[C@H]([C@H]([C@H](Cn1c2-c(nc3c1cc(C)c(c3)C)c(=O)[nH]c(=O)n2)O)O)O | 0.03576 | 7.446602 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C | 0.602971 |
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSSEEGVTFKMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYF | Nc1nc2=CC3=NC(=N[C@@H]3C=c2c(=O)[nH]1)NCc1cccc2c1cccc2 | 0.055 | 7.259637 | Nc1nc2c(c(=O)[nH]1)=C[C@H]1N=C(NCc3cccc4ccccc34)N=C1C=2 | 0.483112 |
PCPPTNAERLHEFHRAIGAATPERPTPPPPELLRLRQTLLDEESAEVRAEIDHLLARQAAGEALSAGDLAPLAHELADLLYVTYGALDQLGIDADAVFAEVHRANLSKASGPRRADGKQLKPEGWRPADVRGVIERLQHA | O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(N[P@@](=O)(OP(=O)(O)O)O)O)n1ccc(=O)[nH]c1=O | 0.086 | 7.065502 | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)N[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1 | 0.358656 |
GLYVGGFVDVVSCPKLEQELYLDPDQVTDYLPVTEPLPITIEHLPETEVGWTLGLFQVSHGIFCTGAITSPAFLELASRLADTSHVARAPVKNLPKEPLLEILHTWLPGLSLSSIHPRELSQTPSGPVFQHVSLCALGRRRGTVAVYGHDAEWVVSRFSSVSKSERAHILQHVSSCRLEDLSTPNFVSPL | O=C(c1cccc(n1)CC1CCCCC1)Nc1ccc(cc1Cc1ccccc1)c1nnn[nH]1 | 1 | 6 | O=C(Nc1ccc(-c2nnn[nH]2)cc1Cc1ccccc1)c1cccc(CC2CCCCC2)n1 | -0.324415 |
KFTIDDFDIGRPLGKGKFGNVYLAREKQNKFIMALKVLFKSQLEKEGVEHQLRREIEIQSHLRHPNILRMYNYFHDRKRIYLMLEFAPRGELYKELQKHGRFDEQRSATFMEELADALHYCHERKVIHRDIKPENLLMGYKGELKIADFGWSVHAPSLRRRTMCGTLDYLPPEMIEGKTHDEKVDLWCAGVLCYEFLVGMPPFDSPSHTETHRRIVNVDLKFPPFLSDGSKDLISKLLRYHPPQRLPLKGVMEHPWVKANSRRVLPPVYQS | OCC[N@H+](CCCOc1ccc2c(c1)ncnc2Nc1n[nH]c(c1)CC(=O)Nc1cccc(c1)F)CC | 0.001 | 9 | CC[N@H+](CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1 | 1.598822 |
AGTSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWIS | CC(=O)c1ccc2c(c1)OCCO2 | 1,200 | 2.920819 | CC(=O)c1ccc2c(c1)OCCO2 | -2.298413 |
FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPETITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTDKPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYANNDVVVPT | OC[C@H]1O[C@H](Oc2ccc(cc2)n2ccc3c2ccc(c3)N(=O)=O)[C@H]([C@H]([C@@H]1O)O)O | 0.001 | 9 | O=[N+]([O-])c1ccc2c(ccn2-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1 | 1.598822 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CC(=O)O[C@H]1[C@@H](COS(=O)(=O)N)O[C@@H]([C@@H]([C@H]1O)O)O | 0.106 | 6.974694 | CC(=O)O[C@H]1[C@@H](COS(N)(=O)=O)O[C@H](O)[C@H](O)[C@H]1O | 0.300441 |
LMKLYSLSVFYKGEPKAVLLKAAYDVSSFSFFQRSSVQEFMTFTSQLIVERSAKGSRASVKEQEYLCHVYVRSDSLAGVVIADSEYPSRVAFTLLEKVLDEFSKQVDRIDWPVGSPATIHYTALDGHLSRYQNPREADPMSKVQAELDETKIILHNTMESLLERGEKLDDLVSKSEVLGTQSKAFYKTARKQN | CCCCCCCCCCCCO[P@@](=O)(OCC[N+](C)(C)C)O | 60 | 4.221849 | CCCCCCCCCCCCO[P@](=O)(O)OCC[N+](C)(C)C | -1.46435 |
KVRWPDFNQEAYVGGTMVRSGQDPYARNKFNQVESDKLRMDRAIPDTRHDQCQRKQWRVDLPATSVVITFHNEARSALLRTVVSVLKKSPPHLIKEIILVDDYSNDPEDGALLGKIEKVRVLRNDRREGLMRSRVRGADAAQAKVLTFLDSHCECNEHWLEPLLERVAEDRTRVVSPIIDVINMDNFQYVGASADLKGGFDWNLVFKWDYMTPEQRRSRQGNPVAPIKTPMIAGGLFVMDKFYFEELGKYDMMMDVWGGENLEISFRVWQCGGSLEIIPCSRVGHVFRKQHPYTFPGGSGTVFARNTRRAAEVWMDEYKNFYYAAVPSARNVPYGNIQSRLELRKKLSCKPFKWYLENVYPELRVPDHQDIAFGALQQGTNCLDTLGHFADGVVGVYECHNAGGNQEWALTKEKSVKHMDLCLTVVDRAPGSLIKLQGCREDDSRQKWEQIEGNSKLRHVGSNLCLDSRTAKSGGLSVEVCGPALSQQWKFTLNL | Oc1cc(O)c2c(c1)oc(cc2=O)C1=CC(=O)C(=CC1)O | 1.4 | 5.853872 | O=C1C=C(c2cc(=O)c3c(O)cc(O)cc3o2)CC=C1O | -0.418095 |
KCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYTTAVTATSNEIKESPLHGTENTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRL | OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O | 205 | 3.688246 | Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 | -1.806432 |
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH | COc1ccc(cc1)C[C@H]1C(=O)[C@@H](O)[C@@H](C[C@]1(O)C(=O)O)O | 0.026 | 7.585027 | COc1ccc(C[C@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(=O)O)cc1 | 0.691712 |
LIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1OC(=O)c1ccc(cc1)C)NC(=O)c1ccc(cc1)C)O | 910 | 3.040959 | CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1 | -2.221394 |
YSLFPNSPKWTSKVVTYRIVSYTRDLPHITVDRLVSKALNMWGKEIPLHFRKVVWGTADIMIGFARGAHGDSYPFDGPGNTLAHAFAPGTGLGGDAHFDEDERWTDGSSLGINFLYAATHELGHSLGMGHSSDPNAVMYPTYGNGDPQNFKLSQDDIKGIQKLYGK | ONC(=O)C[C@H](C(=O)N[C@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O)CC(C)C | 0.03 | 7.522879 | CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O | 0.65187 |
FPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLT | C[NH2+][C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCCC[NH3+])C | 0.004 | 8.39794 | C[NH2+][C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O | 1.212854 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]([C@@H](NC(=O)C1=CC=CC(=O)[C@H]1C)CSc1ccccc1)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 0.00039 | 9.408936 | C[C@@H]1C(=O)C=CC=C1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 1.860982 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPFNVIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C(=O)N([C@@H]1Cc1ccccc1)Cc1cccc(c1)C(=O)Nc1nccs1)Cc1cccc(c1)C(=O)Nc1nccs1 | 0.0025 | 8.60206 | O=C(Nc1nccs1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nccs4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 | 1.343711 |
DVSFRLSGADPSSYGMFIKDLRNALPHTEKVYNIPLLLPSVSGAGRYLLMHLFNYDGNTITVAVDVTNVYIMGYLALTTSYFFNEPAADLASQYVFRSARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDTAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSSATISLENSWSGLSKQIQLAQGNNGVFRTPTVLVDSKGNRVQITNVTSNVVTSNIQLLLNTKNI | N=C1CC=NC(=O)N1 | 41 | 4.387216 | N=C1CC=NC(=O)N1 | -1.358337 |
LPFTTGLIYDSVMLKHQCSCGDNSRHPEHAGRIQSIWSRLQERGLRSQCECLRGRKASLEELQSVHSERHVLLYGTNPLSVMLPCGGVGVDTDTIWNELHSSNAARWAAGSVTDLAFKVASRELKNGFAVVRPPGHHADHSTAMGFCFFNSVAIACRQLQQQSKASKILIVDWDVHHGNGTQQTFYQDPSVLYISLHRHDDGNFFPGSGAVDEVGAGSGEGFNVNVAWAGGLDPPMGDPEYLAAFRIVVMPIAREFSPDLVLVSAGFDAAEGHPAPLGGYHVSAKCFGYMTQQLMNLAGGAVVLALEGGHDLTAICDASEACVAALLGNRVDPLSEEGWKQKPNLNAIRSLEAVIRVHSKYWGCMQRL | C[N@@H+]1CC[C@](CC1)(CNC(=O)c1cccc(c1)c1noc(n1)C(F)(F)F)c1scc(n1)c1ccccc1 | 0.039 | 7.408936 | C[NH+]1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1 | 0.578824 |
HMPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLTDPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTKVILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYL | Fc1ccc2c(c1)cn(c2)C(=O)c1cc(C(C)C)c2c(c1O)cno2 | 0.44 | 6.356547 | CC(C)c1cc(C(=O)n2cc3ccc(F)cc3c2)c(O)c2cnoc12 | -0.09584 |
SWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYDPSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADDHGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGEPNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPPLLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLKGRKVRASFH | CC(=O)Nc1nnc(s1)S(=O)(=O)N | 0.016 | 7.79588 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 0.826886 |
EADCGLRPLFEKKSLEDKTERELLESY | NC(=N)c1ccc(cc1)NCc1nc2c(n1C)ccc(c2)Cn1c(C)nc2c1cccc2 | 0.78 | 6.107905 | Cc1nc2ccccc2n1Cc1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C | -0.255239 |
MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAEALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASNAAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAELAGERSRGRAQRDPGRARDNYERDAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLA | O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(O[P@](=O)(O[P@@](=O)(O[P@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O)O)O)n1cc(C)c(=O)[nH]c1=O | 30 | 4.522879 | Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O | -1.271366 |
LQSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGHFPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVKFRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAERE | O=C(c1cccnc1)N/N=C/c1cc(Br)c(c(c1O)Br)O | 9.7 | 5.013228 | O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cccnc1 | -0.957013 |
MTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDSIDDIQFLNQIKEDIQSIEKYPYEYHHFQSDRRIMMALQHVAQHKNIAFQSFYNLIDTVYKDQHFTMFETDAELFGYCYGVAGTVGEVLTPILSDHETHQTYDVARRLGESLQLINILRDVGEDFENERIYFSKQRLKQYEVDIAEVYQNGVNNHYIDLWEYYAAIAEKDFRDVMDQIKVFSIEAQPIIELAARIYIEILDEVRQANYTLHERVFVEKRKKAKLFHEINSKY | C/C(=C/C[NH2+]CC[NH2+][C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3)/CCC=C(C)C | 0.36 | 6.443697 | CC(C)=CCC/C(C)=C\C[NH2+]CC[NH2+][C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3 | -0.03997 |
DIVMSQSPSSLAVSAGEKVTMSCKSSQSLLNSRTRKNYLAWYQQKPGQSPKLLIYWASTRESGVPDRFTGSGSGTDFTLTITSVQAEDLAVYYCKQSYNLRTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSEGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC | C/C=C\O[C@@]1(C[C@@H](O)[C@H]([C@H](O1)[C@@H](CO[C@@]1(C=CC[C@H](O1)[C@@H](CO)O)C(=O)O)O)O)C(=O)O | 16 | 4.79588 | C/C=C\O[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]2(C(=O)O)C=CC[C@@H]([C@H](O)CO)O2)O1 | -1.096351 |
SPMDSSRRQYQEKYKQVEQYMSFHKLPPDTRQRIHDYYEHRYQGKMFDEESILGELSEPLREEIINFNCRKLVASMPLFANADPNFVTSMLTKLRFEVFQPGDYIIREGTIGKKMYFIQHGVVSVLTKGNKETKLADGSYFGEICLLTRGRRTASVRADTYCRLYSLSVDNFNEVLEEYPMMRRAFETVALDRLDRIGKKN | O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1ccc2c1ncnc2N | 0.027 | 7.568636 | Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O | 0.681205 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCCNC1=O)C(C)C)O)Cc1ccccc1)COc1c(C)cccc1C | 0.000005 | 11.30103 | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O | 3.073963 |
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | SC[C@@H](Cc1ccccc1)NC(=O)CC(=O)O | 2.3 | 5.638272 | O=C(O)CC(=O)N[C@@H](CS)Cc1ccccc1 | -0.556311 |
MELTTRTLPARKHIALVAHDHCKQMLMSWVERHQPLLEQHVLYATGTTGNLISRATGMNVNAMLSGPMGGDQQVGALISEGKIDVLIFFWDPLNAVPHDPDVKALLRLATVWNIPVATNVATADFIIQSPHFNDAVDILIPDYQRYLADRLK | OC(=O)COP(=O)(O)O | 2 | 5.69897 | O=C(O)COP(=O)(O)O | -0.517399 |
VLAPGASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPAD | [NH3+]Cc1ccc(cc1)COC(=O)N[C@H]1CC(=O)NC1=O | 12 | 4.920819 | [NH3+]Cc1ccc(COC(=O)N[C@H]2CC(=O)NC2=O)cc1 | -1.016255 |
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQEIAEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYADSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | Clc1ccc2c(c1)c(CNC(=O)[C@@H](NC(=O)c1ccc3c(c1)c(O)cc(=O)[nH]3)Cc1ccccc1)cc(=O)[nH]2 | 0.0005 | 9.30103 | O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1cc(=O)[nH]c2ccc(Cl)cc12)c1ccc2[nH]c(=O)cc(O)c2c1 | 1.791806 |
RFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIP | COc1ccc(cc1C#CC(=O)N)C1=NN(C2CCCCCC2)C(=O)[C@H]2[C@@H]1CC=CC2 | 0.32 | 6.49485 | COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(N)=O | -0.007177 |
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.