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 |
|---|---|---|---|---|---|
VQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKFLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATYVNVK | CNC(=O)/C=C/c1cnc2c(c1)cc(cc2)O[C@@H](c1c(Cl)ccc(c1Cl)F)C | 0.028 | 7.552842 | CNC(=O)/C=C/c1cnc2ccc(O[C@H](C)c3c(Cl)ccc(F)c3Cl)cc2c1 | 0.671079 |
EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLS | Nc1ccc2-c3ccc(cc3[C@@H](N(c2c1)CCCCCc1cnnn1CCNc1c2CCCCc2nc2c1cccc2)c1ccccc1)N | 0.000002 | 11.638272 | Nc1ccc2c(c1)[C@H](c1ccccc1)N(CCCCCc1cnnn1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc1-2 | 3.290162 |
MDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSPHHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQLLWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILST | COC(=O)C1=C(C[N@@H+]2CC(C[C@H]2C(=O)O)(F)F)NC(=N[C@H]1c1ccc(cc1Cl)F)c1nccs1 | 0.39 | 6.408936 | COC(=O)C1=C(C[N@@H+]2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl | -0.062255 |
VHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFI | COc1cnc2c(c1)cc(cc2)[C@](c1nnc2n1cc(cc2F)c1onc(c1)C)(F)C | 0.002 | 8.69897 | COc1cnc2ccc([C@@](C)(F)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1 | 1.405838 |
YASFLNSDGSVAIHAGERLGRGIVTDAITTPVVNTSAYFFNKTSELIDFKEKRRASFEYGRYGNPTTVVLEEKISALEGAESTLLMASGMCASTVMLLALVPAGGHIVTTTDCYRKTRIFIETILPKMGITATVIDPADVGALELALNQKKVNLFFTESPTNPFLRCVDIELVSKLCHEKGALVCIDGTFATPLNQKALALGADLVLHSATKFLGGHNDVLAGCISGPLKLVSEIRNLHHILGGALNPNAAYLIIRGMKTLHLRVQQQNSTALRMAEILEAHPKVRHVYYPGLQSHPEHHIAKKQMTGFGGAVSFEVDGDLLTTAKFVDALKIPYIAPSFGGCESIVDQPAIMSYWDLSQSDRAKYGIMDNLVRFSFGVEDFDDLKADILQALDSI | OC(=O)c1ncccc1CP(=O)(O)O | 200 | 3.69897 | O=C(O)c1ncccc1CP(=O)(O)O | -1.799557 |
VSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAYKRWQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPGFYGSSREAFTYERRPQSQAYIPKDEGDFYYGGAFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAV | O=c1ccn(c(=O)[nH]1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CNC(=O)[C@H]([NH3+])C | 790 | 3.102373 | C[C@@H]([NH3+])C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O | -2.182023 |
AAFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQAL | CC(=O)N1CCc2c(C1)c(Nc1ccc(cc1F)c1cnn(c1)C)nn2[C@@H]1COCC1 | 0.02 | 7.69897 | CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2[C@H]2CCOC2)C1 | 0.764759 |
KTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP | O=C1NCCN(C1)C(=O)C[C@@H](Cc1cc(F)c(cc1F)F)[NH3+] | 0.0187 | 7.728158 | [NH3+][C@@H](CC(=O)N1CCNC(=O)C1)Cc1cc(F)c(F)cc1F | 0.783471 |
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLV | CCOP(=O)(COc1ccc(cc1)CCc1cnc2c(c1)C(=O)N(C)c1c(N2CC)nccc1)OCC | 0.1 | 7 | CCOP(=O)(COc1ccc(CCc2cnc3c(c2)C(=O)N(C)c2cccnc2N3CC)cc1)OCC | 0.316664 |
NQFYSVEVGDSTFTVLKRYQNLKPIGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLSFMMTVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYDPAEVEAPPPQIDEREHTIEEWKELIYKEVMN | O/N=C\1/c2c(cccc2N(C1=O)Cc1cc(F)cc2c1OCOC2)/C=C/c1ccccc1 | 0.74 | 6.130768 | O=C1/C(=N\O)c2c(/C=C/c3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2 | -0.240582 |
PITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | ONC(=O)/C=C/c1ccc(cc1)C[NH2+]CCC1=c2ccccc2=N[C@@H]1C | 0.0014 | 8.853872 | C[C@H]1N=c2ccccc2=C1CC[NH2+]Cc1ccc(/C=C/C(=O)NO)cc1 | 1.505142 |
ASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKSGWKQEIDILRTLYHEHIIKYKGCCEDKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHSQHYIHRNLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYH | CC([C@@H](n1cc(c2nn(c(c2)C(O)(C)C)C)c2c(c1=O)c(N)n[nH]2)C)C | 0.0021 | 8.677781 | CC(C)[C@H](C)n1cc(-c2cc(C(C)(C)O)n(C)n2)c2[nH]nc(N)c2c1=O | 1.392254 |
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | [NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC1CCCCC1)O)CC(C)C | 0.081 | 7.091515 | CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)O | 0.375332 |
MKMWKPGDECFALYWEDNKFYRAEVEALHSSGMTAVVKFIDYGNYEEVLLSNIKPILE | OC[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)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CO)CCC(=O)N)[C@H](O)C)Cc1ccc(cc1)O)CCCNC(=N)N(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])CO)CO | 770 | 3.113509 | C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O | -2.174883 |
EDWKALAADVRSEFQWAWQGYVAKAWGKDEINPVSGTSRSFFIEGHDLGLSLVEALDTLWIMGLDAEFQAGVDWVKANLSFDVDGNAQVFETNIRLVGGLLSAHLASGDPVLLAKARDLADRLAKAFEASPHGLPWRYVNLRTGAVSDPETNLAEIGTYLSEFGVLSQLTGERKYFDMAKRAMRHTLDRRSKIGLMAANIHAMTGAFTSRNASIDVYADSFYEYLWDAWALFGDEDCKRWAVECVDAQLAHQAKRYDGRLWFPMVDFETGAVTGTAQSELAAYYAGLLGQVGRKAQGDDYLASFTYLQATFGVIPESIDVTTGQPRRKHTGLRPEYPDACLNLWLIDRDPRYRRLAAIHYREMKATSRAAFGYTALKDITTRPMTQDDNCPGYWWSEQMKYYYLLFSDTPRIDYGQLQLSTEANVLRGFRKV | OC[C@H]1C[NH2+][C@H]([C@H]([C@@H]1O)O)O | 0.099 | 7.004365 | OC[C@H]1C[NH2+][C@@H](O)[C@@H](O)[C@@H]1O | 0.319462 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSA | Cc1ccc(cc1)c1cc(=O)c2c(o1)cccc2 | 1.1 | 5.958607 | Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1 | -0.350951 |
NSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSL | CO[C@@H]([C@@H](C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1)NC(=O)[C@@H]([NH2+]C)C)C | 0.2308 | 6.636764 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1)[C@@H](C)OC | 0.083801 |
XMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | Fc1ccccc1c1nc(NCc2cccnc2)c2n(c1)ccn2 | 0.8 | 6.09691 | Fc1ccccc1-c1cn2ccnc2c(NCc2cccnc2)n1 | -0.262288 |
NIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLAGSENNINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNK | CCNC(=O)N1N=C(C[C@@]1(CCC[NH3+])c1ccccc1)c1cc(F)ccc1F | 0.044 | 7.356547 | CCNC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCC[NH3+])c1ccccc1 | 0.545239 |
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLK | CC1=C2CC=C(C=C2N2C(=C1)NNC2=O)C1=NCC=C1 | 0.0001 | 10 | CC1=C2CC=C(C3=NCC=C3)C=C2N2C(=O)NNC2=C1 | 2.239901 |
MKFGNFLLTYQPPELSQTEVMKRLVNLGKASEGCGFDTVWLLEHHFTEFGLLGNPYVAAAHLLGATETLNVGTAAIVLPTAHPVRQAEDVNLLDQMSKGRFRFGICRGLYDKDFRVFGTDMDNSRALMDCWYDLMKEGFNEGYIAADNEHIKFPKIQLNPSAYTQGGAPVYVVAESASTTEWAAERGLPMILSWIINTHEKKAQLDLYNEVATEHGYDVTKIDHCLSYITSVDHDSNRAKDICRNFLGHWYDSYVNATKIFDDSDQTKGYDFNKGQWRDFVLKRRIDYSYEINPVGTPEECIAIIQQDIDATGIDNICCGFEANGSEEEIIASMKLFQSDVMPYLKEKQ | O=c1[nH]c(=O)c2-c(n1)n(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)c1c(n2)cc(c(c1)C)C | 120 | 3.920819 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C | -1.657334 |
PKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK | ONC(=O)[C@@H](c1ccc(cc1)c1cc(F)c(c(c1)F)F)NC(=O)CC1CCCC1 | 0.216 | 6.665546 | O=C(CC1CCCC1)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 | 0.102253 |
FLGNDTVEIKDGRFFIDGYDAIELAEKFGTPLYVMSEEQIKINYNRYIEAFKRWEEETGKEFIVAYAYKANANLAITRLLAKLGCGADVVSGGELYIAKLSNVPSKKIVFNGNCKTKEEIIMGIEANIRAFNVDSISELILINETAKELGETANVAFRINPNVNPKTHPKISTGLKKNKFGLDVESGIAMKAIKMALEMEYVNVVGVHCHIGSQLTDISPFIEETRKVMDFVVELKEEGIEIEDVNLGGGLGIPYYKDKQIPTQKDLADAIINTMLKYKDKVEMPNLILEPGRSLVATAGYLLGKVHHIKETPVTKWVMIDAGMNDMMRPAMYEAYHHIINCKVKNEKEVVSIAGGLCESSDVFGRDRELDKVEVGDVLAIFDVGAYGISMANNYNARGRPRMVLTSKKGVFLIRERETYADLIAKDIVPPHLL | OC(=O)CCCCCCCC(=O)O | 89 | 4.05061 | O=C(O)CCCCCCCC(=O)O | -1.574128 |
GTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVVNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLGKSFLQFSTIKMAHAPPGHHSVIGRPSLAYAEYVIYRGEQAYPEYLITYQIMKPE | COc1cc2c(cc1OC)ncnc2N1CCC(CC1)CN1Cc2ccccc2NC1=O | 0.031 | 7.508638 | COc1cc2ncnc(N3CCC(CN4Cc5ccccc5NC4=O)CC3)c2cc1OC | 0.642741 |
MPGPAAGSRARVYAEVNSLRSREYWDYEAHVPSWGNQDDYQLVRKLGRGKYSEVFEAINITNNERVVVKILKPVKKKKIKREVKILENLRGGTNIIKLIDTVKDPVSKTPALVFEYINNTDFKQLYQILTDFDIRFYMYELLKALDYCHSKGIMHRDVKPHNVMIDHQQKKLRLIDWGLAEFYHPAQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRREPFFHGQDNYDQLVRIAKVLGTEELYGYLKKYHIDLDPHFNDILGQHSRKRWENFIHSENRHLVSPEALDLLDKLLRYDHQQRLTAKEAMEHPYFYPVVKEQSQ | CC(Nc1ccc2c(c1)n(nc2)c1cncc(n1)n1ccc(c1)CC(=O)O)C | 0.011 | 7.958607 | CC(C)Nc1ccc2cnn(-c3cncc(-n4ccc(CC(=O)O)c4)n3)c2c1 | 0.931207 |
SSFSFGGFTFKRTSGSSIKREEEVLTGNLQTLKIRVHEGYEEFTMVGKRATAILRKATRRLVQLIVSGKDEQSIAEAIIVAMVFSQEDCMIKAVRGDLNFVNRANQRLNPMHQLLRHFQKDAKVLFQNWGIEHIDNVMGMVGVLPDMTPSTEMSMRGIRVSKM | ClC1=C[C@H]2C(=NC=C2c2ncc(c(n2)N[C@H](C(=O)N(C)C)C)F)N=C1 | 0.1 | 7 | C[C@H](Nc1nc(C2=CN=C3N=CC(Cl)=C[C@H]23)ncc1F)C(=O)N(C)C | 0.316664 |
KGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVSTRGVAKAVQFIPVESLETTM | CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCC(c1c(O2)nc2cc(OC)ccc2n1)(F)F)C(C)(C)C | 0.000063 | 10.20066 | CC[C@H]1[C@@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2C(F)F)N2C[C@@H]1Oc1nc3cc(OC)ccc3nc1C(F)(F)CCCC[C@@H]1C[C@H]1OC(=O)N[C@@H](C(C)(C)C)C2=O | 2.368539 |
GPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERG | Fc1ccc(cc1)c1[nH]c(=O)c(cc1c1ccc(cc1)C(=O)O)O | 0.011 | 7.958607 | O=C(O)c1ccc(-c2cc(O)c(=O)[nH]c2-c2ccc(F)cc2)cc1 | 0.931207 |
AICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLHIHTPLLDSERKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELLHRKTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFHVKIADFGLSKWGTIIYMPPENYASIKHDIYSYAVITWEVLSRKQPFEDVTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERPSFLKCLIELEPVLRTFEEITFLEAVIQLKKTKLQS | CNC(=O)c1nccc(c1)Oc1ccc(c(c1)F)NC(=O)Nc1ccc(c(c1)F)SCC(=O)O | 2.26 | 5.645892 | CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(SCC(=O)O)c(F)c3)c(F)c2)ccn1 | -0.551426 |
RSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYT | CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=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)N[C@H](C(=O)O)C)C)CCCNC(=N)N)[C@H](CC)C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)[NH3+])CC(=O)N | 0.0817 | 7.087778 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O | 0.372936 |
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQGKAFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHAR | O/N=C\1/C(=C\2/C(=O)Nc3c2ccc(c3)Br)/Nc2c1cccc2 | 0.005 | 8.30103 | O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O | 1.150727 |
VTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQE | CC(=O)N1[C@@H](C)C[C@H](c2c1ccc(c2)c1ccc(cc1)C[NH+]1CCCCC1)Nc1ccccc1 | 0.5 | 6.30103 | CC(=O)N1c2ccc(-c3ccc(C[NH+]4CCCCC4)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C | -0.131431 |
MEIVLTQSPATLSLSPGERATLSCRASQSVGGYLTWYQHKPGQAPRLLIFDASIRATGIPARFSGSGSGTDFTLTITRLEPEDFAVYYCQQRSMWPPVTFGQGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](O)C)[NH3+])Cc1ccc(cc1)O)CC(=O)N)CC(C)C | 0.094 | 7.026872 | CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O | 0.333891 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFAHSPPGHHSVTGRPNGLALAEYVIYRGEQAYPEYLITYQIMRPE | O=C(c1ccc(cc1)Nc1nc2ccccc2n2c1nnn2)N1CCOCC1 | 0.0005 | 9.30103 | O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCOCC1 | 1.791806 |
LVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHVV | Fc1ccc(c(c1)C(=O)N1CCN(CC1)C(=O)[C@@H](Cc1cccc(c1)Cl)[NH3+])F | 0.2 | 6.69897 | [NH3+][C@H](Cc1cccc(Cl)c1)C(=O)N1CCN(C(=O)c2cc(F)ccc2F)CC1 | 0.12368 |
ASPFRLASAGEISEVQGILRTAGLLGPEKRIAYLGVLDPARGAGSEAEDRRFRVFIHDVSGARPQEVTVSVTNGTVISAVELDTAATGELPVLEEEFEVVEQLLATDERWLKALAARNLDVSKVRVAPLSAGVFEYAEERGRRILRGLAFVQDFPEDSAWAHPVDGLVAYVDVVSKEVTRVIDTGVFPVPAEHGNYTDPELTGPLRTTQKPISITQPEGPSFTVTGGNHIEWEKWSLDVGFDVREGVVLHNIAFRDGDRLRPIINRASIAEMVVPYGDPSPIRSWQNYFDTGEYLVGQYANSLELGCDCLGDITYLSPVISDAFGNPREIRNGICMHEEDWGILAKHSDLWSGINYTRRNRRMVISFFTTIGNDYGFYWYLYLDGTIEFEAKATGVVFTSAFPEGGSDNISQLAPGLGAPFHQHIFSARLDMAIDGFTNRVEEEDVVRQTMGPGNERGNAFSRKRTVLTRESEAVREADARTGRTWIISNPESKNRLNEPVGYKLHAHNQPTLLADPGSSIARRAAFATKDLWVTRYADDERYPTGDFVNQHSGGAGLPSYIAQDRDIDGQDIVVWHTFGLTHFPRVEDWPIMPVDTVGFKLRPEGFFDRSPVLDVPA | CN(c1cccc(c1)OCCCCC1=c2ccc3=CC=CN4c3c2N(C=C1)[Ru]124(N3C=CC=C[C@@H]3C3=CC=CCN23)N2C=CC=C[C@@H]2C2=CC=CCN12)C | 0.032 | 7.49485 | CN(C)c1cccc(OCCCCC2=c3ccc4c5c3N(C=C2)[Ru]23(N6CC=CC=C6[C@H]6C=CC=CN62)(N2CC=CC=C2[C@H]2C=CC=CN23)N5C=CC=4)c1 | 0.633902 |
LGGLERFCSPGKGRGLRALQPFQVGDLLFSCPAYAYVLTVNERGNHCEYCFTRKEGLSKCGRCKQAFYCNVECQKEDWPMHKLECSPMVVFGENWNPSETVRLTARILAKQKIHPERTPSEKLLAVKEFESHLDKLDNEKKDLIQSDIAALHHFYSKHLGFPDNDSLVVLFAQVNCNGFTIEDEELSHLGSAIFPDVALMNHSCCPNVIVTYKGTLAEVRAVQEIKPGEEVFTSYIDLLYPTEDRNDRLRDSYFFTCECQECTTKDKDKAKVEIRKLSDPPKAEAIRDMVRYARNVIEEFRRAKHYKSPSELLEICELSQEKMSSVFEDSNVYMLHMMYQAMGVCLYMQDWEGALQYGQKIIKPYSKHYPLYSLNVASMWLKLGRLYMGLEHKAAGEKALKKAIAIMEVAHGKDHPYISEIKQEI | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)CCC(=O)N)CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=NC=NC1)[NH3+])CC(C)C)CCCC[NH3+])CO | 20 | 4.69897 | CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC1=NC=NC1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O | -1.158478 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COCCCN1C[C@H]([NH3+])c2c(S1(=O)=O)sc(c2)S(=O)(=O)N | 0.00128 | 8.89279 | COCCCN1C[C@H]([NH3+])c2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.530092 |
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | CC[C@@H]1NC(=O)[C@H](CCCNC(=N)NC)NC(=O)[C@@](C)(CCNC(=O)[C@H](NC1=O)c1ccccc1)NC(=O)C(C)C | 0.0009 | 9.045757 | CC[C@@H]1NC(=O)[C@H](CCCNC(=N)NC)NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](c2ccccc2)NC1=O | 1.628156 |
EVQLQQSGAELVKPGASVKLSCKASGYTFTSYWMHWVKQRPGRGLEWIGRIDPNGGGTKYNEKFKSKATLTVDKPSSTAYMQLSSLTSEDSAVYYCARMWYYGTYYFDYWGQGTTLTVSS | Oc1c2ccccc2cc2c1cccc2 | 200 | 3.69897 | Oc1c2ccccc2cc2ccccc12 | -1.799557 |
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | CC(CC(=O)Nc1cc(cc(c1)c1ccc(cc1C(=O)O)C(=O)N)[C@H]1Nc2ccc(cc2[C@@](C1)(C)c1ccccc1)C(=N)N)C | 0.0002 | 9.69897 | CC(C)CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc([C@@H]2C[C@](C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1 | 2.046916 |
DDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRP | Oc1cccc2c1cc[nH]c2=O | 1.5 | 5.823909 | O=c1[nH]ccc2c(O)cccc12 | -0.437303 |
AMATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQ | O[C@H](c1ccc(c(c1)O)O)C[NH2+]Cc1ccc2c(c1)cccc2 | 33 | 4.481486 | Oc1ccc([C@@H](O)C[NH2+]Cc2ccc3ccccc3c2)cc1O | -1.297902 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | Oc1cccc2c1nc([nH]c2=O)c1ccc(cc1)C(F)(F)F | 0.025 | 7.60206 | O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c(O)cccc12 | 0.702632 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [NH3+]CCC1=CN=C2[C@H]1C=CC=C2 | 873 | 3.058986 | [NH3+]CCC1=CN=C2C=CC=C[C@@H]12 | -2.209837 |
GHMRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVL | C[NH2+][C@H](C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NC(=O)CCc3cn2nn3)cc1)C(=O)O)C(C)C)C | 1.97 | 5.705534 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)NC(=O)CCc1cn2nn1)C(C)C | -0.513191 |
TLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEF | C[N@@H+]1CC[C@H](CC1)c1cnn(c1)c1nccc2c1nc[nH]c2=O | 2.06 | 5.686133 | C[NH+]1CCC(c2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1 | -0.525629 |
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQA | Oc1ccc2c(c1)Oc1c(N2)ccc(c1)O | 1.3 | 5.886056 | Oc1ccc2c(c1)Oc1cc(O)ccc1N2 | -0.397462 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYETLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | Nc1nc(N)nc(n1)c1cc2ccccc2cc1Br | 0.32 | 6.49485 | Nc1nc(N)nc(-c2cc3ccccc3cc2Br)n1 | -0.007177 |
KIPRGNGPYSVGCTDLMFDHTNKGTFLRLYYPSQDNDRLDTLWIPNKEYFWGLSKFLGTHWLMGNILRLLFGSMTTPANWNSPLRPGEKYPLVVFSHGLGAFRTLYSAIGIDLASHGFIVAAVEHRDRSASATYYFKDQSAAEIGDKSWLYLRTLKQEEETHIRNEQVRQRAKECSQALSLILDIDHGKPVKNALDLKFDMEQLKDSIDREKIAVIGHSFGGATVIQTLSEDQRFRCGIALDAWMFPLGDEVYSRIPQPLFFINSEYFQYPANIIKMKKCYSPDKERKMITIRGSVHQNFADFTFATGKIIGHMLKLKGDIDSNVAIDLSNKASLAFLQKHLGLHKDFDQWDCLIEGDDENLIPGTNINTT | O=C1NC(=O)C(N1C)(C)C | 1,000 | 3 | CN1C(=O)NC(=O)C1(C)C | -2.247652 |
ATLYKMSSINADFAFNLYRRFTVETPDKNIFFSPVSISAALVMLSFGACCSTQTEIVETLGFNLTDTPMVEIQHGFQHLICSLNFPKKELELQIGNALFIGKHLKPLAKFLNDVKTLYETEVFSTDFSNISAAKQEINSHVEMQTKGKVVGLIQDLKPNTIMVLVNYIHFKAQWANPFDPSKTEDSSSFLIDKTTTVQVPMMHQMEQYYHLVDMELNCTVLQMDYSKNALALFVLPKEGQMESVEAAMSSKTLKKWNRLLQKGWVDLFVPKFSISATYDLGATLLKMGIQHAYSENADFSGLTEDNGLKLSNAAHKAVLHIGEKGTEAAGAMFLEAIPRS | Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3ccc(c2)C(=O)N[C@H](C(=O)O)Cc2cc(I)c(c(c2)I)Oc2cc(I)c(c(c2)I)O)ccc(c1)O | 0.0001 | 10 | O=C(N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 | 2.239901 |
EESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKECDRKFRVKIRGIDIPVLNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCRLLYYVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNHPIRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHILGERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLV | Nc1ncc(c(c1)C(F)(F)F)c1nc(nc(n1)N1CCOCC1)N1CCOCC1 | 0.025 | 7.60206 | Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1 | 0.702632 |
LDKVYQMKSKPRGYCLIINNHNFAKAREKVPKLHSIRDRNGTHLDAGALTTTFEELHFEIKPHHDCTVEQIYEILKIYQLMDHSNMDCFICCILSHGDKGIIYGTDGQEAPIYELTSQFTGLKCPSLAGKPKVFFIQACQGDNYQKGIPVETD | O=C[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)CC(=O)O)CCC(=O)O)CC(=O)O | 0.002 | 8.69897 | CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(=O)O | 1.405838 |
NLPQRYIELVVVADRRVFMKYNSDLNIIRTRVHEIVNIINEFYRSLNIRVSLTDLEIWSGQDFITIQSSSSNTLNSFGEWRERVLLTRKRHDNAQLLTAINFEGKIIGKAYTSSMCNPRSSVGIVKDHSPINLLVAVTMAHELGHNLGMEHDGKDCLRGASLCIMRPGLTPGRSYEFSDDSMGYYQKFLNQYKPQCILNKP | CC(C[C@@H](C(=O)N[C@H](P(=O)(O)O)CC1=CN=C2[C@H]1C=CC=C2)NC(=O)c1ccco1)C | 0.3 | 6.522879 | CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)P(=O)(O)O | 0.010792 |
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETNGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA | CC[C@H]([C@@H](C(=O)N[C@H](C(=O)O)CO[P@@](=O)(N[C@H](C(=O)O)CCC(=O)O)O)NC(=O)c1ccc(cc1)F)C | 0.016 | 7.79588 | CC[C@@H](C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CO[P@](=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O | 0.826886 |
SEITYSDGTVIASIRDYLYFTTLAEAQERMYDYLAQRDNVSAKELKNEATQKFYRDLAAKEIENGGYKITTTIDQKIHSAMQSAVADYGYLLDDGTGRVEVGNVLMDNQTGAILGFVGGRNYQENQNNHAFDTKRSPASTTKPLLAYGIAIDQGLMGSETILSNYPTNFANGNPIMYANSKGTGMMTLGEALNYSWNIPAYWTYRMLRENGVDVKGYMEKMGYEIPEYGIESLPMGGGIEVTVAQHTNGYQTLANNGVYHQKHVISKIEAADGRVVYEYQDKPVQVYSKATATIMQGLLREVLSSRVTTTFKSNLTSLNPTLANADWIGKTGTTGQDENMWLMLSTPRLTLGGWIGHDDNHSLSQQAGYSNNSNYMAHLVNAIQQASPSIWGNERFALDPSVVKSEVLKSTGQKPGKVSVEGKEVEVTGSTVTSYWANKSGAPATSYRFAIGGSDADYQNAWSSIVGSL | OB(CNC(=O)c1c(F)cccc1F)O | 6.9 | 5.161151 | O=C(NCB(O)O)c1c(F)cccc1F | -0.862183 |
QINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTLAT | N#Cc1ccc(c(c1)OC(C)C)C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)c1ccc(cc1)Cl)c1cccc(c1)Cl | 0.6 | 6.221849 | CC(C)Oc1cc(C#N)ccc1C1=N[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1 | -0.182192 |
XMNTPKEEFQDWPIVRIAAHLPDLIVYGHFSPERPFMDYFDGVLMFVDISGFTAMTEKFSSAMYMDRGAEQLVEILNYHISAIVEKVLIFGGDILKFAGDALLALWRVERKQLKNIITVVIKCSLEIHGLFETQEWEEGLDIRVKIGLAAGHISMLVFGDETHSHFLVIGQAVDDVRLAQNMAQMNDVILSPNCWQLCDRSMIEIESVPDQRAVKVNFLKPPPNFNFDEFFTKCTTFMHYYPSGEHKNLLRLATLKPDPELEMSLQKYVMESILKQIDNKQLQGYLSELRPVTIVFVNLMFEDQDKAEEIGPAIQDAYMHITSVLKIFQGQINKVFMFDKGCSFLCVFGFPGEKVPDELTHALECAMDIFDFCSQVHKIQTVSIGVASGIVFCGIVGHTVRHEYTVIGQKVNLAARMMMYYPGIVTCDSVTYNGSNLPAYFFKELPKKVMKGVADSGPLYQYWGRTEK | O=C(c1nonc1N)c1ccccc1 | 19 | 4.721246 | Nc1nonc1C(=O)c1ccccc1 | -1.144197 |
GSHMLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKL | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 10,000 | 2 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -2.888731 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLAVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLD | O=C(c1ccccc1)N1CCCCC1 | 1,534 | 2.814175 | O=C(c1ccccc1)N1CCCCC1 | -2.36678 |
AAPGKPTIAWGNTKFAIVEVDQAATAYNNLVKVKNAADVSVSWNLWNGDTGTTAKILLNGKEAWSGPSTGSSGTANFKVNKGGRYQMQVALCNADGCTASDATEIVVADTDGSHLAPLKEPLLEKNKPYKQNSGKVVGSYFVEWGVYGRNFTVDKIPAQNLTHLLYGFIPICGGNGINDSLKEIEGSFQALQRSCQGREDFKVSIHDPFAALQKAQKGVTAWDDPYKGNFGQLMALKQAHPDLKILPSIGGWTLSDPFFFMGDKVKRDRFVGSVKEFLQTWKFFDGVDIDWEFPGGKGANPNLGSPQDGETYVLLMKELRAMLDQLSAETGRKYELTSAISAGKDKIDKVAYNVAQNSMDHIFLMSYDFYGAFDLKNLGHQTALNAPAWKPDTAYTTVNGVNALLTQGVKPGKIVVGTAMYGRGWTGVNGYQNNIPFTGTATGPVKGTWENGIVDYRQIASQFMSGEWQYTYDATAEAPYVFKPSTGDLITFDDARSVQAKGKYVLDKQLGGLFSWEIDADNGDILNSMNASLGNSAGV | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]3[C@@H]([C@H]2O)N=C(S3)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=S)C)O)O)O)NC(=S)C | 0.15 | 6.823909 | CC(=S)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]4SC(C)=N[C@@H]4[C@H]3O)[C@H](NC(C)=S)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | 0.203776 |
VSPPPPIADEPLTVNTGIYLIESYSLDDCAETFKVNAFLSLSWKDRRLAFDPVRSGVRVKTYEPEAIWIPEIRFVNVENARDADVVDISVSPDGTVQYLERFSARVLSPLDFRRYPFDSQTLHIYLIVRSVDTRNIVLAVDLEKVGKNDDVFLTGWDIESFTAVVKPANFALEDRLESKLDYQLRISRQYFSYIPNIILPMLFILFISWTAFWSTSYEANVTLVVSTLIAHIAFNILVETNCPKTPYMTYTGAIIFMIYLFYFVAVIEVTVQHYLKVESQPARAASITRASRIAFPVVFLLANIILAFLFF | CCC[C@H](C1(CC)C(=O)NC(=S)NC1=O)C | 24.4 | 4.61261 | CCC[C@@H](C)C1(CC)C(=O)NC(=S)NC1=O | -1.213841 |
GEYIKLKVIGQDSSEIHFVKMTTHLKKLKESYAQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEEDVIEVYQEQTGG | O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCC(=O)O)CCC(=O)O)CCCNC(=N)N)CC(C)C)COP(=O)(O)O | 1 | 6 | CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)[NH3+])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)COP(=O)(O)O)C(C)C)[C@@H](C)CC | -0.324415 |
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP | COc1cc(Br)ccc1O | 13,000 | 1.886057 | COc1cc(Br)ccc1O | -2.961777 |
ELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMAVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLN | Cl[C@@H]1C=C2[C@@H](O)NC=CC2=C[C@H]1OC[C@H]1C[NH2+]CC1 | 157 | 3.8041 | O[C@H]1NC=CC2=C[C@@H](OC[C@@H]3CC[NH2+]C3)[C@H](Cl)C=C21 | -1.73216 |
GPGAGTVGGFIKRQQSKVVQNKVVYYGVGIWRGFMDGYQVHLEIENDIGQPPRLRNVTTNCQSSPWDLSIPIRQWAEDMGVTNNQDYSSKSSRGARYWMHSFRMQGPSKPFGCPVYIIK | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)N1CN(c2c1[nH]c(=N)[nH]c2=O)C | 737 | 3.132533 | CN1CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2[nH]c(=N)[nH]c(=O)c21 | -2.162688 |
DVAKVMKTLDGMREGLIQTAVELGSIEAPTGREGAAGDYVYEWMARNGFGPERVGVFDDRFNVVGRLRGTGGGASLSFNSHLDTIMAREDTARFADANDRIYHEAWHEEGRIYGYSVVNCKGPMACWLIAAKALKEAGAALKGDVVLTAVCGEIDCEPVDEFQGHDYLAEDIGARYAISHGAISDYALVAEATNFKPAWVEAGKVFLKVTVFAGPSRYTPYVPRPVAALDSPNAIVRMAKLVEALEEWADNYEKRYTREYGGGTVVPKVAIGAIRGGVPYKIYRFPELCSIYMDIRLNPDTNPLVVQREVEAVVSKLGLKAEVKPFLFRRGYEAQGIEPLQNALEVAHREVVGRPTERPGSPECSMWRDTNPYNELGIPSLTYGCGGGAGGGNTYFLVDDMLKAAKVYAMTAMDLCNRTP | OC(=O)c1cc(ccc1N)N(=O)=O | 0.48 | 6.318759 | Nc1ccc([N+](=O)[O-])cc1C(=O)O | -0.120065 |
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPK | CO[C@H]1N=Nc2c1cc(cn2)NC(=O)c1c(F)ccc(c1F)NS(=O)(=O)c1ccccc1 | 0.0016 | 8.79588 | CO[C@H]1N=Nc2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4)c3F)cc21 | 1.467965 |
DPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPNHIADLKKEIEILRNLYHENIVKYKGICTGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK | COc1ccc(cc1c1nn(cc1NC(=O)c1cnn2c1nccc2)C)Cl | 0.00057 | 9.244125 | COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2cccnc12 | 1.755325 |
TVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGTQGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKI | C1[NH2+]CCN(C1)c1ccc(cc1)c1cnc2n(c1)ncc2c1cccc2c1cccn2 | 1.3 | 5.886056 | c1cc(-c2cnn3cc(-c4ccc(N5CC[NH2+]CC5)cc4)cnc23)c2cccnc2c1 | -0.397462 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | O=C(Cn1c(Cl)cnc(c1=O)NCCc1ccccn1)NCc1csc2c1cc(Cl)cc2 | 0.002 | 8.69897 | O=C(Cn1c(Cl)cnc(NCCc2ccccn2)c1=O)NCc1csc2ccc(Cl)cc12 | 1.405838 |
SELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVSFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRT | Clc1cc(cc(c1O)Cl)c1cc(Cl)c(c(c1)Cl)O | 0.0001 | 10 | Oc1c(Cl)cc(-c2cc(Cl)c(O)c(Cl)c2)cc1Cl | 2.239901 |
QTWSGPGTTKRFPETVLARCVKYTEIHPEMRHVDCQSVWDAFKGAFISKHPCDITEEDYQPLMKLGTQTVPCNKILLWSRIKDLAHQFTQVQRDMFTLEDTLLGYLADDLTWCGEFDTSKINYQSCPDWRKDCSNNPVSVFWKTVSRRFAEAACDVVHVMLDGSRSKIFDKDSTFGSVEVHNLQPEKVQTLEAWVIHGRDLCQDPTIKELESIISKRNIQFSCKNIYRPDKFLQCVKNPEDSSC | O[C@H]1[C@@H](O)O[C@@H]([C@H]1O)CO[P@](=O)(O[P@](=O)(OCCCCn1c(N)nc2c1[nH]cnc2=O)O)O | 3.3 | 5.481486 | Nc1nc2c(=O)nc[nH]c2n1CCCCO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O | -0.656823 |
GKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTGSELYRQSLEIISRYLREQATGAADTAPMGASGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV | C=Cc1ccc(c(c1)NS(=O)(=O)c1ccccc1)C(=O)O | 14.1 | 4.850781 | C=Cc1ccc(C(=O)O)c(NS(=O)(=O)c2ccccc2)c1 | -1.061155 |
ERDCRVSSFRVKENFDKARFSGTWYAMAKKDPEGLFLQDNIVAEFSVDETGQMSATAKGRVRLLNNWDVCADMVGTFTDTEDPAKFKMKYWGVASFLQKGNDDHWIVDTDYDTYAVQYSCRLLNLDGTCADSYSFVFSRDPNGLPPEAQKIVRQRQEELCLARQYRLIVHNGYCD | O=C(c1ncn(c1)Cc1ccccc1)N1CCN(CC1)c1ccccc1Cl | 0.44 | 6.356547 | O=C(c1cn(Cc2ccccc2)cn1)N1CCN(c2ccccc2Cl)CC1 | -0.09584 |
APQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGETFQVEVPGSQHIDSQKKAIERMKDTLRITYLTETKIDKLCVWNNKTPNSIAAISMKN | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O | 2,000 | 2.69897 | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O | -2.440636 |
APDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM | CC(C[C@@H](C(=O)N[C@H]1CCCN(C[C@@H]1O)S(=O)(=O)c1ccccn1)NC(=O)c1cc2c(o1)cccc2)C | 0.00016 | 9.79588 | CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)C[C@@H]1O | 2.109044 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | O=C([C@@H]1C=C1)Nc1onc(c1c1ccc(cc1)C[NH+]1CCOCC1)c1cc(C(C)C)c(cc1O)O | 0.027 | 7.568636 | CC(C)c1cc(-c2noc(NC(=O)C3C=C3)c2-c2ccc(C[NH+]3CCOCC3)cc2)c(O)cc1O | 0.681205 |
NMDVIGERIKRIKEEHNSTWHYDDENPYKTWAYHGSYEVKATGSASSMINGVVKLLTKPWDVVPMVTQMAMTDTTPFGQQRVFKEKVDTRTPRPLPGTRKVMEITAEWLWRTLGRNKRPRLCTREEFTKKVRTNAADSAKAAVEDEEFWKLVDRERELHKLGKCGSCVYNMSRAIWYMWLGVRYLEFEALGFLNEDHWFSRENSYSGVEGEGLHKLGYILRDISKIPGGAMYADDTAGWDTRITEDDLHNEEKIIQQMDPEHRQLANAIFKLTYQNKVVKVQRPTPTGTVMDIISRKDQRGSGQVGTYGLNTFTNMEAQLVRQMEGEGVLTKADLENPHLLEKKITQWLETKGVERLKRMAISGDDCVVKPIDDRFANALLALNDMGKVRKDIPQWQPSKGWHDWQQVPFCSHHFHELIMKDGRKLVVPCRPQDELIGRARISQGAGWSLRETACLGKAYAQMWSLMYFHRRDLRLASNAICSAVPVHWVPTSRTTWSIHAHHQWMTTEDMLTVWNRVWIEENPWMEDKTPVTTWENVPYLGKREDQWCGSLIGLTSRATWAQNIPTAIQQVRSLIGNEEFLDYM | OC(=O)Cc1ccc(c(c1)c1ccccc1)O | 200 | 3.69897 | O=C(O)Cc1ccc(O)c(-c2ccccc2)c1 | -1.799557 |
AEFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPPFACEVKSFRFTPRVQRLNELEAMFGFEREYTLQSFGEMADNFKSDYFNMPVHMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFPVKDGRRKILPEEEEYALSGWNLNNMPVLEQMKVPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPSHAAEQLEEVMRELAPELFESQPDLLHQLVTIMNPNVLMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQGYNFAEAVNFCT | O=C(C1CC1)N[C@@H]1CCN(C1)C(=O)c1n[nH]c(c1)C(C)C | 2.4 | 5.619789 | CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)C3CC3)C2)n[nH]1 | -0.56816 |
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVKSRWSEQLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSL | OCCOc1cc(cc(n1)N1CCOCC1)c1cc(ccc1C)NC(=O)c1ccnc(c1)C(F)(F)F | 0.0013 | 8.886057 | Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1 | 1.525775 |
DKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRP | O=C1NCCc2c1cccc2OCCCC[NH+]1CCCCC1 | 2.8 | 5.552842 | O=C1NCCc2c(OCCCC[NH+]3CCCCC3)cccc21 | -0.611079 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O[C@H](C[NH2+]C(C)C)COc1ccc(cc1)C(=O)NCCc1ccc(cc1)S(=O)(=O)N | 0.003 | 8.522879 | CC(C)[NH2+]C[C@@H](O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 | 1.292949 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | [NH3+]CCCCCNC(=O)COc1cc(cc(c1)C(=O)N[C@@H](c1ccc(cc1)F)C)OS(=O)(=O)Cc1ccccc1 | 1.4 | 5.853872 | C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCC[NH3+])cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccc(F)cc1 | -0.418095 |
APITAYSQQTRGLLGCIITSLTGRDKNQVDGEVQVLSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWPAPPGARSMTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHVVGIFRAAVCTRGVAKAVDFIPVESM | O=C(N[C@H]1CCCCCCC[C@H]2[C@](NC(=O)[C@H]3N(C1=O)C[C@@H](C3)OC(=O)N1CCc3c(C1)cccc3)(C2)C(=O)NS(=O)(=O)C1CC1)OC1CCCC1 | 0.001 | 9 | O=C(N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3)CN2C1=O)OC1CCCC1 | 1.598822 |
HMASMKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSAGGPLLCPAGHAVGIFRTAVSTRGVAKAVDFIPVESLETTM | COc1ccc2c(c1)nc(c(n2)CC)O[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](CCCCC/C=C/[C@@H]1[C@](NC2=O)(C1)C(=O)NS(=O)(=O)C1CC1)NC(=O)OC(C)(C)C | 0.0399 | 7.399027 | CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@@H]3/C=C/CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1 | 0.572472 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | CC(=O)N[C@H]([C@@H](C[NH2+][C@]1(CC[C@H]2C(=CN=N2)C1)c1cccc(c1)C(C)(C)C)O)Cc1cc(F)cc(c1)F | 0.012 | 7.920819 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@@]1(c2cccc(C(C)(C)C)c2)CC[C@@H]2N=NC=C2C1 | 0.906981 |
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA | OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)F)O)n1cc(F)c(=O)[nH]c1=O | 3,670 | 2.435334 | O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@H]2O)cc1F | -2.609647 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASF | O=C(c1ccccc1S)Nc1ccc(cc1)S(=O)(=O)N | 0.016 | 7.79588 | NS(=O)(=O)c1ccc(NC(=O)c2ccccc2S)cc1 | 0.826886 |
GTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVVNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLGKSFLQFSTIKMAHAPPGHHSVIGRPYAEYVIYRGEQAYPEYLITYQIMKPE | O=C1N=C(Cc2c1cccc2C)c1ccc(cc1)C[NH+]1CC[NH2+]CC1 | 0.017 | 7.769551 | Cc1cccc2c1CC(c1ccc(C[NH+]3CC[NH2+]CC3)cc1)=NC2=O | 0.810007 |
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLALKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARAVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMT | NC(=O)[C@@H]1CC[C@H](CC1)c1cnc2-c1c([nH]cn2)N[C@@H]1CC[C@H](CC1)[NH+](C)C | 0.004 | 8.39794 | C[NH+](C)[C@H]1CC[C@H](Nc2[nH]cnc3ncc([C@H]4CC[C@H](C(N)=O)CC4)c2-3)CC1 | 1.212854 |
GRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPC | OC(=O)C[C@@H](c1ccc2c(c1)nnn2C)c1ccc(cc1)Cl | 170 | 3.769551 | Cn1nnc2cc([C@H](CC(=O)O)c3ccc(Cl)cc3)ccc21 | -1.754309 |
LTPEQIIAVDGAHLWHPYSSIGREAVSPVVAVAAHGAWLTLIRDGQPIEVLDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLVDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYHGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQLAQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAAGALMHGPTFMANPLACAVSVASVELLLGQDWRTRITELAAGLTAGLDTARALPAVTDVRVCGAIGVIECDRPVDLAVATPAALDRGVWLRPFRNLVYAMPPYICTPAEITQITSAMVEVARLVGS | Cc1ncc(c(c1O)C/N=N/c1nc2c(s1)cccc2)COP(=O)(O)O | 10.4 | 4.982966 | Cc1ncc(COP(=O)(O)O)c(C/N=N/c2nc3ccccc3s2)c1O | -0.976414 |
AEFNFVPLVSKVSHKETKYRLLTKDYVSVVQPGAGLPEMLRVDPAALTLLSSTAFDDVEHLLRSSHLMSLRKIFDDPEASDNDKFVALQLLKNANISSARLLPGCQDTGTAIIAGYRGDQVFVPGNDEEALSRGVYDIFQKRNFRYSQNVPLSMYDEKNTGTNLPAQIDLYASKGMEYSFMFVAKGGGSANKSFLLQETKSVLNPKSLRNFLKEKLAMFGTSACPPYHVAVVIGGTSAEMTMKVLKYASCHYYDDLITKPDMKTGYTFRDLELEEEVLKVCQNIGMGAQFGGKYYAHDVRVIRMPRHGASCPIGIGVSCSADRQALGKINKDGVWLEELEMEPSQYLPDLKEDELLKTPAVMVNLNRPMPEVLQELSKHPVRTRLSLTGTIIVARDSAHARMREMLEAGKPLPQYMKEHPVYYAGPAKQPDGLPSGSFGPTTAGRMDPFVDLFQSHGGSMVMLAKGNRSKQVTKACHKYGGFYLGSIGGPAAVLAQNAIKKVECLDMKDLGMEAVWRIEVENFPAFIVVDDKGNDFFEQL | OC(=O)C[C@@H](C(=O)O)S | 3.8 | 5.420217 | O=C(O)C[C@H](S)C(=O)O | -0.696102 |
MDYDELLKYYELHETIGTAKVKLACHILTGEMVAIKIMDKNTDLPRIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLCAKSLAYAAPELIQGKSYLGSEADVWSMGILLYVLMCGFLPFDDDNVMALYKKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLLAKKARG | O=C(c1ccc(cc1)n1ncc(c1)c1ccncc1)NCc1ccccn1 | 0.18 | 6.744728 | O=C(NCc1ccccn1)c1ccc(-n2cc(-c3ccncc3)cn2)cc1 | 0.153014 |
NLLIEPARIEEEELTLTILRQTGGLGISIAGGKGSTPYKGDDEGIFISRVSEEGPAARAGVRVGDKLLEVNGVALQGAEHHEAVEALRGAGTAVQMRVWRER | OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)N)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C)CC(=O)O | 3.3 | 5.481486 | CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCC[NH2+]1)[C@@H](C)O)C(=O)O | -0.656823 |
KSGTYWATLITAFLKTVSKVEELDCVDSAVLVDVSKIITLTQEFRRHYDSVYRADYGPALKNWKRDLSKLFTSLFVDVINSGRIVGFFDVGRYVCEEVLCPGSWTEDHELLNDCMTHFFIENNLMNHFPLE | [NH3+]CCCC[C@@H](C(=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)N[C@H](C(=O)O)CCSC)[C@H](CC)C)CC(=O)O)Cc1ccccc1)CC(C)C)CC(=O)O)[C@H](O)C)C(C)C)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](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)[NH3+])CCSC)CCC(=O)O)CC(=O)N)CC(C)C)CO)CCCNC(=N)N)CCCNC(=N)N)CC(C)C | 1.58 | 5.801343 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)O | -0.45177 |
TRDQNGTWEMESNENFEGYMKALDIDFCTRKIAVRLTQTKVIDQDGDNFKDKTTSTFRNYDVDFTVGVEFDEYTKSLDNRHVKALVTWEGDVLVCVQKGEKENRGWKKWIEGDKLYLELTCGDQVCRQVFKKK | C/C=C(/C=C/C=C(/C=C/[C@@H]1[C@H](C)CCCC1(C)C)\C)\C | 0.221 | 6.655608 | C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1[C@H](C)CCCC1(C)C | 0.095881 |
AMQSTSNHLWLLSDILGQNVFRGRHKKTGDLFAIKVFVQMREFEVLKKLNHKNIVKLFAIEEETTTRHKVLIMEFCPCGSLYTVLEEPSNAYGLPESEFLIVLRDVVGGMNHLRENGIVHRDIKPGNIMRVIGEDGQSVYKLTDFGTEEYLHPDMYEDLWSIGVTFYHAATGSLPFRPFEGPRRNKEVMYKIITGKPSGAISGVQKAENGPIDWSGDMPVSCSLSRGLQVLLTPVLANILEADQEKCWGFDQFFAETSDILHRMVIHVFSLQQMTAHKIYIHSYNTATIFHELVYKQTKIISSNQELIYEGRRLVLEPGRLAQHFPKTTEENPIFVVSREPLNTIGLIYEKISLPKVHPRYDLDGDASMAKAITGVVCYACRIASTLLLYQELMRKGIRWLIELIKDDYNETVHKKTEVVITLDFCIRNIEKTVKVELGEISDIHTKLLRLSSSQGTIETSLQDIDSRLSPGGSLADAWAHQEGTHPKDRNVEKLQVLLNCMTEIYYQFKKDKAERRLAYNEEQIHKFDKQKLYYHATKAMTHFTDECVKKYEAFLNKSEEWIRKMLHLRKQLLSLTNQCFDIEEEVSKYQEYTNELQET | O=C(c1cc2c(nc1N)oc1c(c2=O)cc(cc1)C(C)C)Nc1nnn[nH]1 | 2.9 | 5.537602 | CC(C)c1ccc2oc3nc(N)c(C(=O)Nc4nnn[nH]4)cc3c(=O)c2c1 | -0.620849 |
YPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAPP | O[C@@H]1[C@H](O)[C@H](O[C@H]1C1=NN=C2C1=NC=N[C@@H]2N)COP(=O)(O)O | 0.043 | 7.366531 | N[C@H]1N=CN=C2C1=NN=C2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | 0.55164 |
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.