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 |
|---|---|---|---|---|---|
IQLTQTPLSLPVSLGDQASISCRSSQSLVHSNGNTYLHWYLQKPGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISSVEAEDLGVYFCSQSTHVPTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRE | [NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCC(=O)O)CCC(=O)O)CC(C)C)NC(=O)[C@H]([C@H](O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)C)NC(=O)C[NH3+] | 0.14 | 6.853872 | CC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O | 0.222984 |
LSTITTHHLTVPPGLTPEEFQELSSSIAEFHSYRINPGQCSSLLAQRIHAPVETVWTVVRRFDKPQTYKHFIKSCSVGEDFRMTVGSTRDVTVISGLPAATSTERLDILDDDRHVTGFSIIGGEHRLRNYRSVTTVHGFERDGEIWTVVLESYVVDVPEGNTEEDTRLFADTVVKLNLQKLASVTETLAREAG | O=C1C[C@H](C)[C@](C(C1)(C)C)(O)/C=C/C(=C\C(=O)O)/C | 90 | 4.045757 | CC(=C/C(=O)O)/C=C/[C@@]1(O)[C@@H](C)CC(=O)CC1(C)C | -1.577239 |
ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEDAADGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNRRTHHDGAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIYTRVASYAAWIDSVLASA | Brc1cccc(n1)NC(=O)[C@@H]1C[C@@H]2[C@H](N1C(=O)Cn1nc(c3c1cccc3)C(=O)N)C2 | 0.006 | 8.221848 | NC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@H]3C[C@H]32)c2ccccc12 | 1.099965 |
GAMGSFNSSINNIHEMEIQLKDALEKNQQWLVYDQQREVYVKGLLAKIFELEKKTE | CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)[NH3+])C)CCC(=O)N)Cc1ccc(cc1)O)Cc1ccc(cc1)O)C | 6.7 | 5.173925 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCC(N)=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O | -0.853994 |
SAMDDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFLD | CNC(=O)c1ccc2c(c1)n1c(nnc1c(n2)C)c1ccccc1Cl | 0.00282 | 8.549751 | CNC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4Cl)n3c2c1 | 1.310176 |
MSQSNRELVVDFLSYKLSQKGYSWSQFSDVEENRTEAPEGTESEAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGNNAAAESRKGQERLEHHHHHHLEHHHHHH | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CC(=O)N)NC(=O)[C@@H]1CSCC(=O)Nc2ccc(cc2S(=O)(=O)O)/N=N/c2ccc(c(c2)S(=O)(=O)O)NC(=O)CSC[C@H](NC(=O)CNC(=O)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)CC(=O)O)Cc1ccccc1)C)C)CC(C)C)C)CCCNC(=N)N)C | 0.0305 | 7.5157 | CC[C@H](C)[C@H](NC(=O)[C@@H]1CSCC(=O)Nc2ccc(cc2S(=O)(=O)O)/N=N/c2ccc(c(S(=O)(=O)O)c2)NC(=O)CSC[C@H](NC(=O)CNC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O | 0.647268 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCCC[NH2+]CC(=O)NCCc1ccc(cc1)S(=O)(=O)N | 1 | 6 | CCCC[NH2+]CC(=O)NCCc1ccc(S(N)(=O)=O)cc1 | -0.324415 |
MSKGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAILS | OC[C@H]1C[C@H]([C@@H]([C@@H]1O)O)Nc1ncnc2c1c(OC)ccc2 | 1,040 | 2.982967 | COc1cccc2ncnc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c12 | -2.258571 |
DVVLTQTPLSLPVSLGDQASISCRSSQRLVHSNGNIYLHWFLQKPGQSPKLLIYKLSSRFSGVPDRFSGSGSGTDFTLKISRVESEDLGIYYCSQTTHVPYTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNE | CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CSC1=O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CO)[NH3+])Cc1ccc(cc1)O)[C@H](CC)C | 0.00073 | 9.136677 | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)CSC(=O)[C@H](CCSC)NC1=O | 1.686442 |
HIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEH | COCCOc1cnc2c(c1)c(=O)n(cc2)[C@@H](c1nnc2n1cc(cc2F)c1cnn(c1)C)C | 0.001 | 9 | COCCOc1cnc2ccn([C@H](C)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)c(=O)c2c1 | 1.598822 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEENLPGWKPKIGGIGFIKVRQYDQIPVEIGHKAIGTVLVGPTPVNIIGRNLLTQIGTLNF | CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CCC(=O)N)[NH2+]C[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)C)CCCC | 8.2 | 5.086186 | CCCC[C@@H](C[NH2+][C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC | -0.910242 |
EFETIERFMDCRIGRKGATGATTTIYAVEADGDPNAGFEKNKEPGEIQYLIKWKGWSHIHNTWETEETLKQQNVRGMKKLDNYKKKDQETKRWLKNASPEDVEYYNCQQELTDDLHKQYQIVGRIIAHSNQKSAAGYPDYYCKWQGLPYSECSWEDGALISKKFQACIDEYFSRK | C[NH2+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N | 17 | 4.769551 | C[NH2+]CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)[NH3+])[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O | -1.11323 |
GSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARN | CNc1nc(C)nc(n1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F | 0.003 | 8.522879 | CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1 | 1.292949 |
PQSKSRKIAILGYRSVGKSSLTIQFVEGQFVDSYDPTIENTFTKLITVNGQEYHLQLVDTAGQDEYSIFPQTYSIDINGYILVYSVTSIKSFEVIKVIHGKLLDMVGKVQIPIMLVGNKKDLHMERVISYEEGKALAESWNAAFLESSAKENQTAVDVFRRIILEAEKLE | OCc1[nH]c2c(n1)cc(c(c2)C)C | 500 | 3.30103 | Cc1cc2nc(CO)[nH]c2cc1C | -2.054668 |
SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@H](CC)C)CC(=O)O)CC(=O)N)CC(C)C | 85.199997 | 4.069561 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC1=O | -1.561979 |
RVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMRPHFPQFDYSASS | [NH3+]C[C@@H](C(=O)N1CCN(CC1)c1[nH]cnc2-c1ccn2)Cc1ccc(cc1)Cl | 0.005 | 8.30103 | [NH3+]C[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2[nH]cnc3nccc2-3)CC1 | 1.150727 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | CCn1c(CSc2[nH][nH]c(=N)n2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(cc1)Cl | 26.4 | 4.578396 | CCn1c(CSc2nc(=N)[nH][nH]2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1 | -1.235775 |
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRDTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSK | Clc1ccccc1Nc1ccnc(n1)Nc1ccc(cc1)c1nnn[nH]1 | 0.0031 | 8.508638 | Clc1ccccc1Nc1ccnc(Nc2ccc(-c3nnn[nH]3)cc2)n1 | 1.28382 |
HHHMEPACKYDFATSVLFTEAELHTRMRGVAQRIADDYSNCNLKPLENPLVIVSVLKGSFVFTADMVRILGDFGVPTRVEFLRLCDIRGKHVLVLEDILDTALTLREVVDSLKKSEPASIKTLVAIDKPGGRKIPFTAEYVVADVPNVFVVGYGLDYDQSYREVRDVVILKPSVYETWGKELERR | N=c1[nH]c(=O)c2c([nH]1)n(cn2)CC(COCP(=O)(O)O)COCP(=O)(O)O | 0.22 | 6.657578 | N=c1[nH]c(=O)c2ncn(CC(COCP(=O)(O)O)COCP(=O)(O)O)c2[nH]1 | 0.097144 |
GNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSYKTEFDFSDYVKWKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGARPDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKFASKPASEFVKILDTFEKLKDLFTELQKKIYVI | CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C | 2.4 | 5.619789 | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | -0.56816 |
SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPEGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRARSVRAKLLSQGGRAATCGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHS | Clc1cc(ccc1OCc1ccccc1)[C@H]1C2=C(Nc3c(N1C(=O)C)cccc3)CC(CC2=O)(C)C | 1.7 | 5.769551 | CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)c(Cl)c1 | -0.472151 |
SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1ccc(cc1)[Se]C1CCCCC1 | 0.0063 | 8.20066 | NS(=O)(=O)c1ccc([Se]C2CCCCC2)cc1 | 1.086381 |
ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | CNc1nc(=O)c2c([nH]1)n(C)cn2 | 24 | 4.619789 | CNc1nc(=O)c2ncn(C)c2[nH]1 | -1.209239 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | O=C1Nc2c(/C/1=C/Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)cccc2 | 1 | 6 | O=C1Nc2ccccc2/C1=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | -0.324415 |
QTDMSRKAFVFPKESDTSYVSLKAPLTKPLKAFTVCLHFYTELSSTRGYSIFSYATKRQDNEILIFWSKDIGYSFTVGGSEILFEVPEVTVAPVHICTSWESASGIVEFWVDGKPRVRKSLKKGYTVGAEASIILGQEQDSFGGNFEGSQSLVGDIGNVNMWDFVLSPDEINTIYLGGPFSPNVLNWRALKYEVQGEVFTKPQLWP | [NH3+]CCOP(=O)(O)O | 32.07 | 4.493901 | [NH3+]CCOP(=O)(O)O | -1.289943 |
PDPMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTAWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYGGSPHGGVCPKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGLAECAPNEDQGGKYVMYPIAGDHENNKMFSQCSKQSIYKTIESKAQECFQERS | ONC(=O)[C@H]1C[C@]1(Cc1ccc(cc1)OCc1cc(nc2c1cccc2)c1ccccc1)C(=O)N | 0.00018 | 9.744727 | NC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)C[C@@H]1C(=O)NO | 2.076251 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSA | COc1ccc(cc1)c1cc(=O)c2c(o1)cccc2 | 0.071 | 7.148742 | COc1ccc(-c2cc(=O)c3ccccc3o2)cc1 | 0.412019 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVESQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | Fc1cc(COC[C@@H]([C@H](C[C@H](C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)C)O)NC(=O)c2cc(cc(c2)N(S(=O)(=O)C)C)C(=O)N[C@@H](c2ccccc2)C)cc(c1)F | 0.0066 | 8.180456 | CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1 | 1.073429 |
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGGDIYH | OC1=C(C(=O)N([C@H]1C(C)(C)C)Cc1ccc(c(c1)Cl)F)C1=NS(=O)(=O)c2c1cccc2CNS(=O)(=O)C | 0.01 | 8 | CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1 | 0.957743 |
VTEFLKPRLVDIEQVSSTHAKVTLEPLERGFGHTLGNALRRILLSSMPGCAVTEVEIDGVLHEYSTKEGVQEDILEILLNLKGLAVRVQGKDEVILTLNKSGIGPVTAADITHDGDVEIVKPQHVICHLTDENASISMRIKVQRGRGYVPASTRIGRLLVDACYSPVERIAYNVEAARVEQRTDLDKLVIEMETNGTIDPEEAIRRAATILAEQLEAFVDPEFDPILLRPVDDLELTVRSANCLKAEAIHYIGDLVQRTEVELLKTPNLGKKSLTEIKDVLASRGLSLGMRLENWPPA | CC[C@@H]([C@H]1NC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C(C)C)O)C)[C@@H](C)OC(=O)[C@@H]2COC(=O)CNC(=O)/C=C/[C@@]3([C@H](Oc4ccc([C@H](NC1=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N2)[C@H](O)C)cc4)C)CO3)C | 0.2 | 6.69897 | CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@@H](C)OC(=O)[C@@H]2COC(=O)CNC(=O)/C=C/[C@]3(CO3)[C@@H](C)Oc3ccc(cc3)[C@H](NC1=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O)C(=O)N2 | 0.12368 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | 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 | 0.00038 | 9.420217 | 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 | 1.868214 |
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | CSc1ccc(cc1)/C=C\1/c2ccc(cc2C(=C1C)CC(=O)O)F | 1.87 | 5.728158 | CSc1ccc(/C=C2\C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1 | -0.498687 |
EADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTAPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDAGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | NC(=N)NCCC[C@@H](C(=O)N1CC[C@H](C[C@@H]1C(=O)O)C)NS(=O)(=O)c1cccc2c1NC[C@H](C2)C | 8 | 5.09691 | C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 | -0.903367 |
MDIKYKLASYRICSPEETFEKIQEALKKIETVEIKNIQHLDKVNIPVYYLKRRVVVDGKEGIAIHYGKGANDIQAKVSACMEAIERFSASYDKNKVKEKPDNPINVEDLILPQYADKNVKEWVEGIDIINNETIDVPADAVFYPTSGKLFRGNTNGLASGNNLDEAILHATLEIIERDAWSLADLARKIPTKINPEDAKNPLIHELIEKYEKAGVKIILKDLTSEFEIPVVAAISDDLSKNPLMLCVGVGCHLHPEIAILRALTEVAQSRASQLHGFRRDAKLREEFTSKIPYERLKRIHRKWFEFEGEINIADMPNNARYDLKKDLKFIKDKLSEFGFDKLIYVDLNKVGVDAVRVIIPKMEVYTIDRDRLSRRAFERVKKLY | [NH3+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)CCC(=O)N)CC(C)C)CC(=O)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)Cc1ccccc1)CC(C)C)CCCNC(=N)N | 1.3 | 5.886056 | CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[NH3+])C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O | -0.397462 |
LNIDSIIQRLLEVRGSKPGKNVQLQENEIRGLCLKSREIFLSQPILLELEAPLKICGDIHGQYYDLLRLFEYGGFPPESNYLFLGDYVDRGKQSLETICLLLAYKIKYPENFFLLRGNHECASINRIYGFYDECKRRYNIKLWKTFTDCFNCLPIAAIVDEKIFCCHGGLSPDLQSMEQIRRIMRPTDVPDQGLLCDLLWSDPDKDVLGWGENDRGVSFTFGAEVVAKFLHKHDLDLICRAHQVVEDGYEFFAKRQLVTLFSAPNYCGEFDNAGAMMSVDETLMCSFQILKPA | CO[C@H]([C@H]1O[C@@]2(C([C@H]1OP(=O)(O)O)(C)C)C[C@@H](O)[C@@H]([C@@H](O2)C/C=C/c1coc(n1)[C@H](CC)C)C)C[C@@H]([C@@H]([C@@H]([C@@H](/C=C(/C(=C/C=C/C(=C\C#N)/C)/C)\C)C)O)C)O | 0.0041 | 8.387217 | CC[C@H](C)c1nc(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1 | 1.205979 |
ALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNAH | CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CCC(=O)N)CC(C)C)CC(C)C)CC1=NC=NC1)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CC1=NC=NC1)CC(C)C)CC(C)C)C | 0.05 | 7.30103 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O | 0.509648 |
GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKPGPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDFYVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTGASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILYPYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGSDDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYVLGHL | [SeH]C[C@@H](C(=O)O)CCCCC[NH3+] | 0.002 | 8.69897 | [NH3+]CCCCC[C@@H](C[SeH])C(=O)O | 1.405838 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | COc1cc(ccc1C[NH3+])C(=O)N1C[C@H](C[C@H]1C(=O)N[C@H]1CCCC[C@@H]1c1ccccc1)n1nnc(c1)C1CC1 | 0.019 | 7.721246 | COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)ccc1C[NH3+] | 0.77904 |
APITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATCINGVCWTVYHGAGTRTIASPKGPVIQMYTNVDQDLVGWPAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGLFRAAVCTRGVTKAVDFIPVENLETTMR | O=CC1(CCC1)[C@@H]1[C@H](CCN1C(=O)[C@H](C(C)C)NC(=O)NC1CCCC1)NC(=O)C1CC1 | 2.6 | 5.585027 | CC(C)[C@H](NC(=O)NC1CCCC1)C(=O)N1CC[C@H](NC(=O)C2CC2)[C@H]1C1(C=O)CCC1 | -0.590446 |
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT | Clc1ccc2c(c1)nc1c(c2NCCCCCCNC(=O)[C@H](CC2=c3ccccc3=NC2)[NH3+])cccc1 | 0.0063 | 8.20066 | [NH3+][C@@H](CC1=c2ccccc2=NC1)C(=O)NCCCCCCNc1c2ccccc2nc2cc(Cl)ccc12 | 1.086381 |
ARSVRHIAIPAHRGLITDRNGEPLAVSTPVTTLWANPKELMTAKERWPQLAAALGQDTKLFADRIEQNAEREFIYLVRGLTPEQGEGVIALKVPGVYSIEEFRRFYPAGEVVAHAVGFTDVDDRGREGIELAFDEWLAGVPGKRQVLKDRRGRVIKDVQVTKNAKPGKTLALSIDLRLQYLAHRELRNALLENGAKAGSLVIMDVKTGEILAMTNQPTYNPNNRRNLQPAAMRNRAMIDVFEPGSTVKPFSMSAALASGRWKPSDIVDVYPGTLQIGRYTIRDVSRNSRQLDLTGILIKSSNVGISKIAFDIGAESIYSVMQQVGLGQDTGLGFPGERVGNLPNHRKWPKAETATLAYGYGLSVTAIQLAHAYAALANDGKSVPLSMTRVDRVPDGVQVISPEVASTVQGMLQQVVEAQGGVFRAQVPGYHAAGKSGTARKNAYRSLFAGFAPATDPRIAMVVVIDEPSKAGYFGGLVSAPVFSKVMAGALRLMNVPPDNLP | O=C([C@@H](c1cscc1)C(=O)O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C | 0.0023 | 8.638272 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O | 1.366926 |
EWQPRTPEQTLYAYVRCLNDSSASIEQKINWVKWHPDTTYESQCYVKCVSEELRLYDPKEKRFRPERFVLQAESFFHADPEQLQALKNNAEPMLAGVLADNSCESVFNKYATFYATHHSTILRMFHGDYRDIGNTYAKLGNGVKQIGQMFVDFCEKRTDFKWNEDNSCPPEAFLDCVFRGFRWITEEGEVNVNEIRRDYEAAGKGAADMADYCGSVKGARQLYNCLRDKGADSLVAVIRDRNQKTAFYFDLSSKEEPWKSAVDFANNL | COC(=O)/C=C(/CC/C=C(/CC[C@H]1OC1(C)C)\C)\C | 0.0233 | 7.632644 | COC(=O)/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C | 0.722239 |
DVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDREAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVADGLKKRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKTMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTA | CCC(=O)Nc1cccc(c1)C(=O)N[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)c1nc2CC=NC(=O)c2cc1c1ccccc1 | 0.0068 | 8.167491 | CCC(=O)Nc1cccc(C(=O)NC2CC[NH+](Cc3ccc(-c4nc5c(cc4-c4ccccc4)C(=O)N=CC5)cc3)CC2)c1 | 1.065118 |
NEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDTPLKGCPVHLVDSCPWPHCNPSCPTGT | O=C(Nc1ccc2c(c1)ccnc2)COc1ccccc1C | 0.085 | 7.070581 | Cc1ccccc1OCC(=O)Nc1ccc2cnccc2c1 | 0.361912 |
TRFHSFSFYELKNVTNNFDERPISVNKMGEGGFGVVYKGYVNNTTVAVKKLATTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASETVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA | COCCCNc1nc(N[C@@H]2C[C@@H]([C@H]([C@H]2O)O)CO)c(c(n1)Cl)c1nc2c(s1)cccc2 | 1.52 | 5.818156 | COCCCNc1nc(Cl)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1 | -0.440991 |
MVKFLGAVPVLTAVDVPANVSFWVDTLGFEKDFGDRDFAGVRRGDIRLHISRTEHQIVADNTSAWIEVTDPDALHEEWARAVSTDYADTSGPAMTPVGESPAGREFAVRDPAGNCVHFTAGE | OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCS(C)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)[NH2+]C[C@@H](C(=O)N)[NH3+])C2=NC=NC2)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O | 0.63 | 6.200659 | Cc1c(N)nc([C@H](CC(N)=O)[NH2+]C[C@H]([NH3+])C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[SH](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)C1=NC=NC1 | -0.195776 |
TDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAFLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGCSKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAE | OC(=O)[C@H](CC(=O)c1ccc(cc1Cl)O)O | 0.007 | 8.154902 | O=C(C[C@H](O)C(=O)O)c1ccc(O)cc1Cl | 1.057047 |
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRW | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CCC(=O)N)C)COP(=O)(O)O)CC(C)C)CO)C | 0.0385 | 7.414539 | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C | 0.582416 |
RKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT | COc1cc2c(cc1OC)ncc1c2cc(nc1N)c1cncc(c1)OC[C@H](Cc1ccccc1)[NH3+] | 0.008 | 8.09691 | COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H]([NH3+])Cc5ccccc5)c4)cc3c2cc1OC | 1.01987 |
KPKLLYCSNGGHFLRILPDGTVDGTRDRSDQHIQLQLSAESVGEVYIKSTETGQYLAMDTDGLLYGSQTPNEECLFLERLEENHYNTYISKKHAEKNWFVGLKKNGSCKRGPRTHYGQKAILFLPLPV | CO[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O[C@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1NS(=O)(=O)O)O)O | 21.200001 | 4.673664 | CO[C@@H]1O[C@@H](C(=O)O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2NS(=O)(=O)O)[C@H](O)[C@H]1OS(=O)(=O)O | -1.174701 |
RARVVCYFSNWAVYRPGVGRYGIEDIPVDMCTHIIYSFIGVTEDTQQVLIIDPELDVDKNGFKNFTSLRSKHPGVKFTVAVGGWAEGGSKYSKMVAAKSTRMAFVRSVVDFLNKYNFDGLDLDWEYPGAADRGGSFSDKDKFLYLVQELRRAFIREGKGWELTAAVPLANFRLMEGYHVPELCQELDAIHVMSYDLRGNWAGFADVHSPLYKRPHDQWAYEKLNVNDGLQLWEDKGCPTNKLVVGIPFYGRSFTLSSGNNNYNLGTYINKEAGGGDPAPYTNATGFWAYYEICTEVDTADSKWTKKWDEHGKCPYAYKGTQWVGYEDPRSVEIKMNWIKEKGYLGAMTWAIDMDDFQGLCGEKNILIKLLHKHMSAYTVPPPR | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3+])O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3+])O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)O)[NH3+] | 6.2 | 5.207608 | [NH3+][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)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O)[C@H]([NH3+])[C@H]5O)[C@H]([NH3+])[C@H]4O)[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | -0.832401 |
SLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESK | SC[C@H](C(=O)N1CCC[C@H]1C(=O)O)C | 23.299999 | 4.632644 | C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O | -1.200998 |
VIKMKSSDFLESAELDSGGFGKVSLAFHRTQGLMIMKTVYKIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNNGTLYYMAPEHLPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDLTEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQL | O=N(=O)C1=CC=C2C(=NC(=N2)Cc2ccccc2)C1 | 0.0631 | 7.199971 | O=[N+]([O-])C1=CC=C2N=C(Cc3ccccc3)N=C2C1 | 0.444861 |
DRKAVIKNADMSEEMQQDSVECATQALEKYNIEKDIAAHIKKEFDKKYNPTWHCIVGRNFGSYVTHETKHFIYFYLGQVAILLFKSG | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCC(=O)O)CCC(=O)O)[C@H](O)C)CC(C)C)[C@H](O)C)Cc1ccc(cc1)O)CO)CC(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]1[NH2+]CCC1 | 7.3 | 5.136677 | CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)O | -0.877873 |
DAENLYFQGNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYAADEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAACILTKTWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQKFALKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCL | SCCOc1ccc(cc1OC)CC[NH2+]C[C@@H](c1ccc(c(c1)O)O)O | 0.085 | 7.070581 | COc1cc(CC[NH2+]C[C@H](O)c2ccc(O)c(O)c2)ccc1OCCS | 0.361912 |
VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGWVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACALRKKATVFRQQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNARMKLVVQAGLFHGNEMLCKTVSSSEVNVEPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYLPEVAPVYFPALEKILELGRTEEELREILERELYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKTAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFRVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLATEEEALKHFRVKFNEALRESW | Cn1nc(nc1[C@@H]([NH+]1CCOCC1)C)c1cnc(c(n1)n1nnc2c1cccc2)N | 0.079 | 7.102373 | C[C@@H](c1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nn1C)[NH+]1CCOCC1 | 0.382293 |
YSYTEKKRIRKDFGKRPQVLDVPYLLSIQLDSFQKFIEQDPEGQYGLEAAFRSVFPIQSYSGNSELQYVSYRLGEPVFDVQECQIRGVTYSAPLRVKLRLVIYEREAPEGTVKDIKEQEVYMGEIPLMTDNGTFVINGTERVIVSQLHRSPGVFFDSDKGKTHSSGKVLYNARIIPYRGSWLDFEFDPKDNLFVRIDRRRKLPATIILRALNYTTEQILDLFFEKVIFEIRDNKLQMELVPERLRGETASFDIEANGKVYVEKGRRITARHIRQLEKDDVKLIEVPVEYIAGKVVAKDYIDESTGELICAANMELSLDLLAKLSQSGHKRIETLFTNDLDHGPYISETLRVDPTNDRLSALVEIYRMMRPGEPPTREAAESLFENLFFSEDRYDLSAVGRMKFNRSLLREEIEGSGILSKDDIIDVMKKLIDIRNGKGEVDDIDHLGNRRIRSVGEMAENQFRVGLVRVERAVKERLSLGDLDTLMPQDMINAKPISAAVKEFFGSSQLSQFMDQNNPLSEITHKRRISALGPGGLTRERAGFEVRDVHPTHYGRVCPIETPEGPNIGLINSLSVYAQTNEYGFLETPYRKVTDGVVTDEIHYLSAIEEGNYVIAQANSNLDEEGHFVEDLVTCRSKGESSLFSRDQVDYMDVSTQQVVSVGASLIPFLEHDDANRALMGANMQRQAVPTLRADKPLVGTGMERAVAVDSGVTAVAKRGGVVQYVDASRIVIKVNEDEMYPGEAGIDIYNLTKYTRSNQNTCINQMPCVSLGEPVERGDVLADGPSTDLGELALGQNMRVAFMPWNGYNFEDSILVSERVVQEDRFTTIHIQELACVSRDTKLGPEEITADIPNVGEAALSKLDESGIVYIGAEVTGGDILVGKVTPKGETQLTPEEKLLRAIFGEKASDVKDSSLRVPNGVSGTVIDVQVFTRDGVEKDKRALEIEEMQLKQAKKDLSEELQILEAGLFSRIRAVLVAGGVEAEKLDKLPRDRWLELGLTDEEKQNQLEQLAEQYDELKHEFEKKLEAKRRKITQGDDLAPGVLKIVKVYLAVKRRIQPGDKMAGRHGNKGVISKINPIEDMPYDENGTPVDIVLNPLGVPSRMNIGQILETHLGMAAKGIGDKINAMLKQQQEVAKLREFIQRAYDLGADVRQKVDLSTFSDEEVMRLAENLRKGMPIATPVFDGAKEAEIKELLKLGDLPTSGQIRLYDGRTGEQFERPVTVGYMYMLKLNHLVDDKMHARSTGSYSLVTQQPLGGKAQFGGQRFGEMEVWALEAYGAAYTLQEMLTVKSDDVNGRTKMYKNIVDGNHQMEPGMPESFNVLLKEIRSLGINIELEDE | ON/C(=N/c1ccccc1)/c1cc(NC(=O)Nc2c(Cl)cccc2Cl)cc(c1)C(F)(F)F | 5 | 5.30103 | O=C(Nc1cc(/C(=N\c2ccccc2)NO)cc(C(F)(F)F)c1)Nc1c(Cl)cccc1Cl | -0.77251 |
SQIKPYRDRFPSHARLPRAGLPRAEILAEIAAMGAAESPAWRDGYASGAVYHGDEHHIAFLNEVYALQSQSNPLHPDLWPSTAKFEAEVVAMTAHMLGGDAAGGTVCGTVTSGGTESLLLAMKTYRDWARATKGITAPEAVVPVSAHAAFDKAAQYFGIKLVRTPLDADYRADVAAMREAITPNTVVVAGSAPGFPHGVVDPIPEIAALAAEHGIGCHVDACLGGFILPWAERLGYPVPPFDFRLEGVTSVSADTHKYGYGAKGTSVILYRRPDLLHYQYFIAADWPGGIYASPTFAGSRPGALSATAWAAMLSLGEEGYLDATRRILQAADRLKAGVRAIPSLKILGDPLWVIAVASDELNIYQVMEEMAGRGWRLNGLHRPPAFHVALTLRHTEPGVVDRFLADLQDAVAQVRAHPEKATGMAPVYGMAAAAPPELVRQVSTGFIDLLYEVH | OCC#Cc1ccc(cc1)[C@H](NC(=O)c1noc(c1)C)C[NH2+]Cc1cc(C)c(cc1C)OC | 0.15 | 6.823909 | COc1cc(C)c(C[NH2+]C[C@@H](NC(=O)c2cc(C)on2)c2ccc(C#CCO)cc2)cc1C | 0.203776 |
ASKAVILAGGLGTRLSEETIVKPKPMVEIGGKPILWHIMKMYSVHGIKDFIICCGYKGYVIKEYFANYFLHMSDVTFHMAENRMEVHHKRVEPWNVTLVDTGDSSMTGGRLKRVAEYVKDDEAFLFTYGDGVADLDIKATIDFHKAHGKKATLTATFPPGRGALDIQAGQVRSFQKGDGAMINGGFFVLNPSVIDLIDNDATTWEQEPLMTLAQQGELMAFEHPGFWQPMDTLRDKVYLEGLWEKGKAPWKTWE | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1ccc(nc1=O)N | 35 | 4.455932 | Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1 | -1.314284 |
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWVAVVVPSGQEQRYTCHVQHEGLPKPLTLRWE | CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCC(=O)O)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)[NH3+])CC(C)C)CCCNC(=N)N)CC(=O)O)CC(=O)O)C | 1.17 | 5.931814 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O | -0.368127 |
ALRVLVDMDGVLADFEGGFLRKFRARFPDQPFIALEDRRGFWVSEQYGRLRPGLSEKAISIWESKNFFFELEPLPGAVEAVKEMASLQNTDVFICTSPIKMFKYCPYEKYAWVEKYFGPDFLEQIVLTRDKTVVSADLLIDDRPDITGAEPTPSWEHVLFTACHNQHLQLQPPRRRLHSWADDWKAILDSKRP | O=c1[nH]c(=O)n(cc1CCP(=O)(O)O)[C@@H]1O[C@H]2[C@@H](C1)O[C@](OC2)(c1ccccc1)P(=O)(O)O | 0.0277 | 7.55752 | O=c1[nH]c(=O)n([C@H]2C[C@H]3O[C@](c4ccccc4)(P(=O)(O)O)OC[C@H]3O2)cc1CCP(=O)(O)O | 0.674078 |
ANGLTVAQNQVLNLIKACPRPEGLNFQDLKNQLKHMSVSSIKQAVDFLSNEGHIYSTVDDDHFKSTDAE | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C)C)CC(C)C)CCCNC(=N)N)CC(C)C)CC(C)C)C)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](CCCNC(=N)N)[NH3+])CCC(=O)N)CCCNC(=N)N)CC(=O)N | 1 | 6 | CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O | -0.324415 |
NNPAIKRIGNHITKSPEDKREYRGLELANGIKVLLISDPTTDKSSAALDVHIGSLSDPPNIAGLSHFLEHMLFLGTKKYPKENEYSQFLSEHAGSSNAFTSGEHTNYYFDVSHEHLEGALDRFAQFFLSPLFDESAKDREVNAVDSEHEKNVMNDAWRLFQLEKATGNPKHPFSKFGTGNKYTLETRPNQEGIDVRQELLKFHSAYYSSNLMAVVVLGRESLDDLTNLVVKLFSEVENKNVPLPEFPEHPFQEEHLKQLYKIVPIKDIRNLYVTFPIPDLQKYYKSNPGHYLGHLIGHEGPGSLLSELKSKGWVNTLVGGQKEGARGFMFFIINVDLTEEGLLHVEDIILHMFQYIQKLRAEGPQEWVFQELKDLNAVAFRFKDKERPRGYTSKIAGILHYYPLEEVLTAEYLLEEFRPDLIEMVLDKLRPENVRVAIVSKSFEGKTDRTEEWYGTQYKQEAIPDEVIKKWQNADLNGKFKLPTKNEFIPTNFEILPLEKEATPYPALIKDTAMSKLWFKQDDKFFLPKANLNFEFFSPFAYVDPLHSNMAYLYLELLKDSLNEYAYAAELAGLSYDLQNTIYGMYLSVKGYNDKQPILLKKIIEKMATFEIDEKRFEIIKEAYMRSLNNFRAEQPHQHAMYYLRLLMTEVAWTKDELKEALDDVTLPRLKAFIPQLLSRLHIEALLHGNITKQAALGIMQMVEDTLIEHAHTKPLLPSQLVRYREVQLPDRGWFVYQQRNEVHNNSGIEIYYQTDMQSTSENMFLELFAQIISEPAFNTLRTKEQLGYIVFSGPRRANGIQGLRFIIQSEKPPHYLESRVEAFLITMEKSIEDMTEEAFQKHIQALAIRRLDKPKKLSAESAKYWGEIISQQYNFDRDNTEVAYLKTLTKEDIIKFYKEMLAVDAPRRHKVSVHVLAREMDSNLSQAPALPQPEVIQNMTEFKRGLPLFPLVKPH | ONC(=O)C[C@H](n1nncc1CNC(=O)c1ccc(cc1)F)Cc1ccc2c(c1)cccc2 | 12.1 | 4.917214 | O=C(C[C@@H](Cc1ccc2ccccc2c1)n1nncc1CNC(=O)c1ccc(F)cc1)NO | -1.018566 |
RIIVDPTTGKRYSRGKTLGKGGFAKCYEMTDLTNNKVYAAKIIPHSRVSKPHQREKIDKEIELHRILHHKHVVQFYHYFEDKENIYILLEYCSRRSMAHILKARKVLTEPEVRYYLRQIVSGLKYLHEQEILHRDLKLGNFFINESMELKVGDFGLAARLEPLEHRRRTICGTPNYLSPEVLNKQGHGAESDIWALGCVMYTMLLGRPPFETTNLKETYRSIREARYTMPSSLLAPAKHLIASMLSKNPEDRPSLDDIIRHDFFTQGFTPDRLSSSCCHTVPDFH | CC[C@H]1N(C2CCCC2)c2ncncc2N(C1=O)C | 1.17 | 5.931814 | CC[C@@H]1C(=O)N(C)c2cncnc2N1C1CCCC1 | -0.368127 |
GLKAAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVNRVGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVKKVSDVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGLRDVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSWLYLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDLGHLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYPYMYLAGYHCRNRNVREALQAWADTATVIQDYNYCREDEEIYKEFFEVANDVIPNLLKEAASLLEAGSQGSALQDPECFAHLLRFYDGICKWEEGSPTPVLHVGWATFLVQSLGRFEGQVRQKVRIVSPVLTFQSEKMKGMKELLVATKINSSAIKLQLTAQSQVQMK | FC(Cc1sc2c(c1)c(ncn2)N1CC[N+](=C2NCC(S2)(C)C)CC1)F | 0.065 | 7.187087 | CC1(C)CNC(=[N+]2CCN(c3ncnc4sc(CC(F)F)cc34)CC2)S1 | 0.436601 |
IKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSNLTMEQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESESMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL | CCCc1sc(nc1CSc1cc(N)nc(n1)N)c1ccc(c(c1)OCC(O)(C)C)OC | 0.735 | 6.133713 | CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1cc(N)nc(N)n1 | -0.238695 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)S(=O)(=O)N | 0.00589 | 8.229885 | NS(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1 | 1.105117 |
MSKKDRRRVFLDVTIDGNLAGRIVMELYNDIAPRTCNNFLMLCTGMAGTGKISGKPLHYKGSTFHRVIKNFMIQGGDFTKGDGTGGESIYGGMFDDEEFVMKHDEPFVVSMANKGPNTNGSQFFITTTPAPHLNNIHVVFGKVVSGQEVVTKIEYLKTNSKNRPLADVVILNCGELV | C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C | 0.86 | 6.065502 | C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | -0.282423 |
GNLAGAVEFNDVKTLLREWITTISDPMEEDILQVVKYCTDLIEEKDLEKLDLVIKYMKRLMQQSVESVWNMAFDFILDNVQVVLQQTYGSTLKVT | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(C)C)CC(C)C)CO)CCCC[NH3+])CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)[NH3+])CO)CCC(=O)O)Cc1ccccc1)Cc1ccccc1 | 13 | 4.886056 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCC(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)O | -1.038541 |
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKILSWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSRYGPDFELDIDYFDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY | ONC(=O)c1cccc(c1)C(=O)Nc1ccccc1 | 0.22 | 6.657578 | O=C(NO)c1cccc(C(=O)Nc2ccccc2)c1 | 0.097144 |
ESLESWLNKATNPSNRQEDWEYIIGFCDQINKELEGPQIAVRLLAHKIQSPQEWEALQALTVLEACMKNCGRRFHNEVGKFRFLNELIKVVSPKYLGDRVSEKVKTKVIELLYSWTMALPEEAKIKDAYHMLKRQGIVQSDPPIPVDRTLI | O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CC(=O)O)CC1=NC=NC1)CC(C)C)CC(C)C | 56 | 4.251812 | CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CC(=O)O | -1.445141 |
KTPDDVFKLAKDEKVEYVDVRFCDLPGIMQHFTIPASAFDKSVFDDGLAFDGSSIRGFQSIHESDMLLLPDPETARIDPFRAAKTLNINFFVHDPFTLEPYSRDPRNIARKAENYLISTGIADTAYFGAEAEFYIFDSVSFDSRANGSFYEVDAISGWWNTGAATEADGSPNRGYKVRHKGGYFPVAPNDQYVDLRDKMLTNLINSGFILEKGHHEVGSGGQAEINYQFNSLLHAADDMQLYKYIIKNTAWQNGKTVTFMPKPLFGDNGSGMHCHQSLWKDGAPLMYDETGYAGLSDTARHYIGGLLHHAPSLLAFTNPTVNSYKRLVPGYEAPINLVYSQRNRSACVRIPITGSNPKAKRLEFRSPDSSGNPYLAFSAMLMAGLDGIKNKIEPQAPVDKDLYELPPEEAASIPQTPTQLSDVIDRLEADHEYLTEGGVFTNDLIETWISFKRENEIEPVNIRPHPYEFALYYDV | CCCCNc1c(nc2n1cc(Br)cc2)c1ccc(cc1)OCC(=O)O | 1.6 | 5.79588 | CCCCNc1c(-c2ccc(OCC(=O)O)cc2)nc2ccc(Br)cn12 | -0.455272 |
MKFTVEREHLLKPLQQVSGPLLPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNVSYVLDVLNALKCENVRMMLTDSVSSVQIEDAASQSAAYVVMPMR | CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH2+][C@@H](O)C)CCC(=O)N)C)CC(=O)O)C | 36.700001 | 4.435334 | CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)[NH2+][C@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | -1.327489 |
RVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEEQEL | Cc1onc(c1c1cc2ncccc2c(c1)c1c(C)noc1C)C | 1.43 | 5.844664 | Cc1noc(C)c1-c1cc(-c2c(C)noc2C)c2cccnc2c1 | -0.423998 |
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPLSGYLYAIKKILSWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSRYGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY | CCCCCC(=O)N([C@H]1CC(=O)N(C1=O)c1ccc(cc1)Cl)O | 4.4 | 5.356547 | CCCCCC(=O)N(O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O | -0.736919 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | CC[C@H]1N(C2CCCC2)c2nc(ncc2N(C1=O)C)N(c1ccc(cc1OC)C(=O)N[C@@H]1CC[N@H+](CC1)C)C | 0.13 | 6.886056 | CC[C@@H]1C(=O)N(C)c2cnc(N(C)c3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)nc2N1C1CCCC1 | 0.243617 |
TQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAGH | CCn1c(cc2c1nc(Nc1nn(c(c1)C)C)c1c2n(C)cn1)C(=O)N(C1CC1)C1CC1 | 0.0011 | 8.958608 | CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21 | 1.572286 |
AESHWCYEVQAESSNYPCLVPVKWGGNCQKDRQSPINIVTTKAKVDKKLGRFFFSGYDKKQTWTVQNNGHSVMMLLENKASISGGGLPAPYQAKQLHLHWSDLPYKGSEHSLDGEHFAMEMHIVHEKEKGTSDPEDEIAVLAFLVEAGTQVNEGFQPLVEALSNIPKPEMSTTMAESSLLDLLPKEEKLRHYFRYLGSLTTPTCDEKVVWTVFREPIQLHREQILAFSQKLYYDKEQTVSMKDNVRPLQQLGQRTVIKS | CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N | 0.0162 | 7.790485 | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 0.823427 |
PLAAGAVILRRFAFNAAEQLIRDINDVASQSPFRQMVTPGGYTMSVAMTNCGHLGWTTHRQGYLYSPIDPQTNKPWPAMPQSFHNLCQRAATAAGYPDFQPDACLINRYAPGAKLSLHQDKDEPDLRAPIVSVSLGLPAIFQFGGLKRNDPLKRLLLEHGDVVVWGGESRLFYHGIQPLKAGFHPLTIDCRYNLTFRQAGK | OC(=O)c1ccc(c2c1cccn2)O | 10.2 | 4.9914 | O=C(O)c1ccc(O)c2ncccc12 | -0.971007 |
RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | C[NH+]1CCN(CC1)c1ccc2c(c1)c(=O)n(cn2)c1cc(ccc1C)NC(=O)c1ccnc(c1)N1CCOCC1 | 0.035 | 7.455932 | Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CC[NH+](C)CC3)cc2c1=O | 0.608952 |
SDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPGLTSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIRFSKSLGLPENHIVFPVPIDQCIDG | C[C@H]1OC(=N[C@@H]1C(=O)N(CCCNC(=O)c1cccc(c1O)O)CCCNC(=O)c1cccc(c1O)O)c1cccc(c1O)O | 0.0044 | 8.356547 | C[C@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O | 1.186318 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT | COc1ncc(cn1)c1nc(C(=O)NC(=N)N)c(nc1N1CCCCCC1)N | 0.053 | 7.275724 | COc1ncc(-c2nc(C(=O)NC(=N)N)c(N)nc2N2CCCCCC2)cn1 | 0.493425 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT | O[C@@H]1CC[N@H+](C1)Cc1ccccc1c1ccc(cc1)N1CCc2c(C1=O)n(nc2C(F)(F)F)c1ccc2c(c1)c(N)no2 | 0.00003 | 10.522879 | Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5C[N@@H+]5CC[C@@H](O)C5)cc3)CC4)cc12 | 2.575107 |
ETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | OC[C@H]1O[C@H](C[C@@H]1CS(=O)(=O)N[C@@H]([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)n1ccc(=O)[nH]c1=O | 460 | 3.337242 | Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@@H](O)NS(=O)(=O)C[C@H]2C[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)[C@@H](O)[C@H]1O | -2.031453 |
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKD | COc1ccc(cc1)/N=C/c1c(O)ccc2c1oc1c2c(Cl)c(c(c1)Cl)O | 0.00046 | 9.337242 | COc1ccc(/N=C/c2c(O)ccc3c2oc2cc(Cl)c(O)c(Cl)c23)cc1 | 1.815021 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTISLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKE | OC[C@@H](C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)[C@H](NS(=O)(=O)Cc1ccccc1)CO | 0.02 | 7.69897 | N=C(N)c1ccc(CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1 | 0.764759 |
CVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLKMLVAVKALKSARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRSHGPDAKLLAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVVKIGDFGMSRIYSTDYYRVGTMLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAHHHH | O=C(N(C1CC1)Cc1cccc(c1)c1nccs1)Nc1ccc(cc1)OC(F)(F)F | 0.4 | 6.39794 | O=C(Nc1ccc(OC(F)(F)F)cc1)N(Cc1cccc(-c2nccs2)c1)C1CC1 | -0.069304 |
GSHSMKYFYTSVSRPGRGEPRFISVGYVDDTQFVRFDSDAESPREEPRAPWVEQEGPEYWEEATRRAKEAAQTHRENLRTALRYYNQSEAGSHTIQKMYGCDLGPDGRLLRGYHQSAYDGKDYIALNGDLRSWTAADMAAQNTQRKWEGNRYAERFRAYLEGECLEWLRRYLENGKETLQRADPPKTHVTHHPVSDHEATLRCWALGFYPAEITLTWQRDGEEQTQDTEFVETRPGGDGTFQKWGAVVVPSGEEQRYTCHVQHEGLPEPLTLRWEP | CSCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC1=CN=C2[C@H]1C=CC=C2)CC(C)C)CCC(=O)O)Cc1ccc(cc1)O)NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])CCC(=O)N | 0.043 | 7.366531 | CSCC[C@H](NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)O | 0.55164 |
RKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP | COc1ccccc1N1Cc2c(C1=O)nc(c(c2c1ccc(cc1Cl)Cl)C[NH3+])C | 0.003 | 8.522879 | COc1ccccc1N1Cc2c(nc(C)c(C[NH3+])c2-c2ccc(Cl)cc2Cl)C1=O | 1.292949 |
SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLGKALDCQIYGACYSIEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRARSVRAKLLSQGGRAAICGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHSLSRAR | Fc1ccc(c(c1)Cn1c2ccc3c(c2c(c1C(=O)NS(=O)(=O)C)[C@@H]1C=CC=NC1=O)OC[C@H]3C)F | 0.006 | 8.221848 | C[C@@H]1COc2c1ccc1c2c([C@@H]2C=CC=NC2=O)c(C(=O)NS(C)(=O)=O)n1Cc1cc(F)ccc1F | 1.099965 |
LLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAFGYGAKDVRNLSSKAVNHIHSVWKDLLEDPIDTTIMAKNEVFCVQPEGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASLSGWFVAGYSGGDIYH | O=C(Nc1ccccc1C(=O)O)CNc1cc(Cl)c(cc1C(=O)C)F | 0.017 | 7.769551 | CC(=O)c1cc(F)c(Cl)cc1NCC(=O)Nc1ccccc1C(=O)O | 0.810007 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVEE | N#CCCNc1nonc1c1nc2c(n1CC(=O)c1ccc(cc1)N)cccc2 | 1.8 | 5.744728 | N#CCCNc1nonc1-c1nc2ccccc2n1CC(=O)c1ccc(N)cc1 | -0.488065 |
ARDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFNQGLKSYRDLPLRMAEFGSCHRNEPSGSLHGLMRVRGFTQDDAHIFCTEEQIRDEVNGCIRLVYDMYSTFGFEKIVVKLSTRPEKRIGSDEMWDRAEADLAVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPSRLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQVVIMNITDSQSEYVNELTQKLSNAGIRVKADLRNEKIGFKIREHTLRRVPYMLVCGDKEVESGKVAVRTRRGKDLGSMDVNEVIEKLQQEIRSRSLKQLEEL | C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)C1=CC2=CN=N[C@H]2C=C1)[NH3+])O | 0.182 | 6.739929 | C[C@@H](O)[C@H]([NH3+])C(=O)NS(=O)(=O)c1cccc(C2=CC3=CN=N[C@H]3C=C2)c1 | 0.149938 |
MNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECL | COC[C@H]1C[NH2+][C@@H](C[N@@H+]1CC(=O)N1CC(c2c1cc(cn2)Cc1ccccc1)(C)C)C | 0.22 | 6.657578 | COC[C@H]1C[NH2+][C@H](C)C[N@@H+]1CC(=O)N1CC(C)(C)c2ncc(Cc3ccccc3)cc21 | 0.097144 |
GSHSMRYFHTSVSRPGRGEPRFISVGYVDDTQFVRFDSDAASPRTEPRAPWIEQEGPEYWDRETQISKTNTQTYREDLRTLLRYYNQSEAGSHTIQRMSGCDVGPDGRLLRGYNQFAYDGKDYIALNEDLSSWTAADTAAQITQRKWEAARVAEQDRAYLEGTCVEWLRRYLENGKETLQRADPPKTHVTHHPISDHEATLRCWALGFYPAEITLTWQRDGEDQTQDTELVETRPAGDRTFQKWAAVVVPSGEEQRYTCHVQHEGLPKPLTLRWEP | OC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])CCC(=O)O)CC(=O)O)CC(C)C)CCCNC(=N)N)CC(C)C)CC(C)C | 32.299999 | 4.490798 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | -1.291933 |
AMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT | O=C(Nc1cccc(c1Cl)Cl)COc1ccccc1P(=O)(O)O | 5 | 5.30103 | O=C(COc1ccccc1P(=O)(O)O)Nc1cccc(Cl)c1Cl | -0.77251 |
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSAATVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSH | O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CC[NH2+]C2 | 26 | 4.585027 | O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CC[NH2+]C2 | -1.231524 |
SMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNFMKPSHQGYPHRNFQEEIEFLNAIFPNGAAYCMGRMNSDCWYLYTLDSQPDQTLEILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMFNPCGYSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDLIRKVVEVFKPGKFVTTLFVNQSSQKIEGFKRLDCQSAMFNDYNFVFTSFAKK | [NH3+]OCC[N@@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(C)nc2c1ncnc2N)C | 0.007 | 8.154902 | Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](C[N@@H+](C)CCO[NH3+])[C@@H](O)[C@H]1O | 1.057047 |
GRLRVVVLGSTGSIGTQALQVIADNPDRFEVVGLAAGGAHLDTLLRQRAQTGVTNIAVADEHAAQRVGDIPYHGSDAATRLVEQTEADVVLNALVGALGLRPTLAALKTGARLALANKESLVAGGSLVLRAARPGQIVPVDSEHSALAQCLRGGTPDEVAKLVLTASGGPFRGWSAADLEHVTPEQAGSMGPMNTLNSASLVNKGLEVIETHLLFGIPYDRIDVVVHPQSIIHSMVTFIDGSTIAQASPPDMKLPISLALGWPRRVSGAAAACDFHTASSWEFEPLDTDVFPAVELARQAGVAGGCMTAVYNAANEEAAAAFLAGRIGFPAIVGIIADVLHAADQWAVEPATVDDVLDAQRWARERAQRAVSGM | CC(=O)N(CC[C@H](P(=O)(O)O)c1ccc(c(c1)Cl)Cl)O | 0.7 | 6.154902 | CC(=O)N(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)P(=O)(O)O | -0.225111 |
SWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYDPSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADDHGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGEPNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPPLLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLKGRKVRASFH | OCCS(=O)(=O)c1c(NC2CCCCCCC2)c(F)c(c(c1F)F)S(=O)(=O)N | 0.00029 | 9.537602 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F | 1.943467 |
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.