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 |
|---|---|---|---|---|---|
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE | Cc1ccc(cc1)c1nc2ccccc2c(=O)[nH]1 | 0.54 | 6.267606 | Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 | -0.152858 |
GAMDTFVQHIKRHNIVLKRELGEGAFGKVFLAECYNLKILVAVKTLKDASDNARKDFHREAELLTNLQHEHIVKFYGVCVEGDPLIMVFEYMKHGDLNKFLRAHGPDAVLMAEGNPPTELTQSQMLHIAQQIAAGMVYLASQHFVHRDLATRNCLVGENLLVKIGDFGMSRDVYSTDYYRVGGHTMLPIRWMPPESIMYRKFTTESDVWSLGVVLWEIFTYGKQPWYQLSNNEVIECITQGRVLQRPRTCPQEVYELMLGCWQREPHMRKNIKGIHTLLQNLAKASPVYLDILG | COc1cc(ccc1OCc1ccc(cc1)OC)Cc1cnc(nc1N)N | 0.038 | 7.420217 | COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1 | 0.586056 |
SHMLRPVETPTREIKKLDGLWAFSLDRENCGIDQRWWESALQESRAIAVPGSFNDQFADADIRNYAGNVWYQREVFIPKGWAGQRIVLRFDAVTHYGKVWVNNQEVMEHQGGYTPFEADVTPYVIAGKSVRITVCVNNELNWQTIPPGMVITDENGKKKQSYFHDFFNYAGIHRSVMLYTTPNTWVDDITVVTHVAQDCNHASVDWQVVANGDVSVELRDADQQVVATGQGTSGTLQVVNPHLWQPGEGYLYELCVTAKSQTECDIYPLRVGIRSVAVKGEQFLINHKPFYFTGFGRHEDADLRGKGFDNVLMVHDHALMDWIGANSYRTSHYPYAEEMLDWADEHGIVVIDETAAVGFNLSLGIGFEAGNKPKELYSEEAVNGETQQAHLQAIKELIARDKNHPSVVMWSIANEPDTRPQGAREYFAPLAEATRKLDPTRPITCVNVMFCDAHTDTISDLFDVLCLNRYYGWYVQSGDLETAEKVLEKELLAWQEKLHQPIIITEYGVDTLAGLHSMYTDMWSEEYQCAWLDMYHRVFDRVSAVVGEQVWNFADFATSQGILRVGGNKKGIFTRDRKPKSAAFLLQKRWTGMNFGEKPQQGG | OCCN(C(=S)Nc1cccc(c1)OC)Cc1cc2cc(C)c(cc2[nH]c1=O)C | 0.208 | 6.681937 | COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1 | 0.11276 |
TVQQLEGRWRLVDSKGFDEYMKELGVGIALRKMGAMAKPDCIITCDGKNLTIKTESTLKTTQFSCTLGEKFEETTADGRKTQTVCNFTDGALVQHQEWDGKESTITRKLKDGKLVVECVMNNVTCTRIYEKVE | CCCCCCCCCCCCCCCC(=O)O | 0.802 | 6.095826 | CCCCCCCCCCCCCCCC(=O)O | -0.262983 |
GDTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDAVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQMLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEECGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKVVDGLEKAIYQGPSSPDKS | COc1ccc(cc1)[C@@]1(C=C1)c1n[nH]c(c1)c1sc(nc1C)C | 0.075 | 7.124939 | COc1ccc(C2(c3cc(-c4sc(C)nc4C)[nH]n3)C=C2)cc1 | 0.396759 |
PSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTL | CC(=N)C[C@H]([C@@]12Nc3cc(C)c(cc3N([C@@H]2NC(=O)NC1=O)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O)O)O)C)c1ccccc1 | 1.78 | 5.74958 | CC(=N)C[C@@H](c1ccccc1)[C@]12Nc3cc(C)c(C)cc3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H]1NC(=O)NC2=O | -0.484954 |
SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | COc1ccc(c(c1F)C(=O)c1ccc(cc1)/C=C/[C@@H]1CCC[NH2+]C[C@H]1NC(=O)c1ccncc1)O | 0.36 | 6.443697 | COc1ccc(O)c(C(=O)c2ccc(/C=C/[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1F | -0.03997 |
SQGWKYFKGNFYYFSLIPKTWYSAEQFCVSRNSHLTSVTSESEQEFLYKTAGGLIYWIGLTKAGMEGDWSWVDDTPFNKVQSVRFWIPGEPNNAGNNEHCGNIKAPSLQAWNDAPCDKTFLFICKRPYVPS | O[C@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1NS(=O)(=O)O)O)O | 0.22 | 6.657578 | O=S(=O)(O)N[C@H]1[C@@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O | 0.097144 |
DLTAFREHFAKAKHIAIITGAGVSAESGVPTFRGPGGFWRKWQAQDLATPEAFSRDPSLVWEFYHYRREVMRSKMPNPAHLAIAECEARLGQQGRSVVIITQNIDELHHRAGSKHVYEIHGSLFKTRCMSCGEVKANHKSPICPALDGKGAPDPNTKEARIPVELLPRCERKSCNGLLRPHVVWFGETLDSDILTAVERELEKCDLCLVVGTSSIVYPAAMFAPQVASRGVPVAEFNMECTPATQRFKYHFEGPCGSTLPPALE | CC(C[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)O)C(C)C)Cc1ccc(cc1)O)CCC(=O)O)CCCCNC(=O)C[C@@H](C(=O)O)Sc1ccc2c(c1)cccc2)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)c1ccccc1)C | 0.0301 | 7.521433 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](Sc1ccc2ccccc2c1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C | 0.650944 |
SGSGEPREEAGALGPAWDESQLRSYSFPTRPIPRLSQSDPRAEELIENEEPVVLTDTNLVYPALKWDLEYLQENIGNGDFSVYSASTHKFLYYDEKKMANFQNFKPRSNREEMKFHEFVEKLQDIQQRGGEERLYLQQTLNDTVGRKIVMDFLGFNWNWINKQQGKRGWGQLTSNLLLIGMEGNVTPAHYDEQQNFFAQIKGYKRCILFPPDQFECLYPYPVHHPCDRQSQVDFDNPDYERFPNFQNVVGYETVVGPGDVLYIPMYWWHHIESLLNGGITITVNFWYKGAPTPKRIEYPLKAHQKVAIMRNIEKMLGEALGNPQEVGPLLNTMIKGRYN | OC(=O)CNC(=O)c1ncccc1O | 29 | 4.537602 | O=C(O)CNC(=O)c1ncccc1O | -1.261927 |
SKYMTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIKKPMDMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALVLHKVLLETRRDL | O=c1oc2n[nH]c(c2c2c1cccc2)C | 3.3 | 5.481486 | Cc1[nH]nc2oc(=O)c3ccccc3c12 | -0.656823 |
GPLSLSVDAFKILDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRRALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKR | COc1cc2c(ncnc2cc1OC[C@@H]1CC[N@H+](CC1)C)Nc1ccc(cc1F)Br | 0.375 | 6.425969 | COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CC[NH+](C)CC1 | -0.051335 |
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICD | CCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1/C=C/CCNC(=O)CC[C@@H](NC1=O)C(C)C)[C@H](O)C | 0.0125 | 7.90309 | CCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1/C=C/CCNC(=O)CC[C@H](C(C)C)NC1=O)[C@@H](C)O | 0.895616 |
QYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEK | OC(=O)[C@@H](NC(=O)c1sc(nc1C)c1ccc(cc1)C(F)(F)F)Cc1ccc(cc1)O | 444 | 3.352617 | Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O | -2.021596 |
SLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHA | C[C@@H](NC(=O)CC1=C(N=C2C1=CC=C(C2)OCC[NH+]1CCCCC1)c1ccccc1)CCc1ccc(cc1)O | 0.008 | 8.09691 | C[C@H](CCc1ccc(O)cc1)NC(=O)CC1=C(c2ccccc2)N=C2CC(OCC[NH+]3CCCCC3)=CC=C21 | 1.01987 |
SIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCPT | OC(=O)COc1ccc(cc1P(=O)(O)O)C[C@@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C | 0.437 | 6.359519 | CC(=O)N[C@@H](Cc1ccc(OCC(=O)O)c(P(=O)(O)O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O | -0.093935 |
ENPLKRLLVPGEEWEFEVTAFYRGRQVFQQTISCPEGLRLVGSEVGDRTLPGWPVTLPDPGMSLTDRGVMSYVRHVLSCLGGGLALWRAGQWLWAQRLGHCHTYWAVSEELLPNSGHGPDGEVPKDKEGGVFDLGPFIVDLITFTEGSGRSPRYALWFCVGESWPQDQPWTKRLVMVKVVPTCLRALVEMARVGGASSLENTVDLHISNSHPLSLTSDQYKAYLQDLVEGMDFQ | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CC(=O)N)COP(=O)(O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CCC(=O)O)Cc1ccccc1)CCC(=O)O)CC(C)C)CC(C)C)C | 15.8 | 4.801343 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O | -1.092849 |
SHSLKYFHTSVSRPGRGEPRFISVGYVDDTQFVRFDNDAASPRMVPRAPWMEQEGSEYWDRETRSARDTAQIFRVNLRTLRGYYNQSEAGSHTLQWMHGCELGPDRRFLRGYEQFAYDGKDYLTLNEDLRSWTAVDTAAQISEQKSNDASEAEHQRAYLEDTCVEWLHKYLEKGKETLLHLEPPKTHVTHHPISDHEATLRCWALGFYPAEITLTWQQDGEGHTQDTELVETRPAGDGTFQKWAAVVVPSGEEQRYTCHVQHEGLPEPVTLRW | CSCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1)CC(C)C)[C@H](O)C)CCCNC(=N)N)C)NC(=O)[C@H](C(C)C)[NH3+] | 0.8 | 6.09691 | CSCC[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O | -0.262288 |
MLYHLFVNNQVKLQNDFKPESVAAIRSSAFNSKGGTTVFNFLSAGENILLHISIRPGENVIVFNSRLKNGAWGPEERIPYAEKFRPPNPSITVIDHGDRFQIRFDYGTSIYYNKRIKENAAAIAYNAENSLFSSPVTVDVHGLLPPLPPA | OC[C@@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C | 62.200001 | 4.20621 | CC(=O)N[C@H]1[C@H](O)O[C@@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | -1.474376 |
QVLEGLDAVRKRPGMYIGSTDGAGLHHLVWEIVDNAVDEALSGFGDRIDVTINKDGSLTVQDHGRGMPTGMHAMGIPTVEVIFTILHAGGLHGVGSSVVNALSSWLEVEITRDGAVYKQRFENGGKPVTTLKKIGTALKSKTGTKVTFMPDATIFSTTDFKYNTISERLNESAFLLKNVTLSLTDKRTDEAIEFHYEN | CCNC(=O)Nc1nc2c(s1)nc(c(c2)c1cncnc1)OC[C@H]1COCC1 | 0.01 | 8 | CCNC(=O)Nc1nc2cc(-c3cncnc3)c(OC[C@@H]3CCOC3)nc2s1 | 0.957743 |
QYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAPPPSSQF | O=C(N[C@H](C(=O)O)Cc1ccccc1)CNC(=O)c1cnc2c(n1)[nH]c(=N)[nH]c2=O | 20 | 4.69897 | N=c1[nH]c(=O)c2ncc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)nc2[nH]1 | -1.158478 |
GSRKKLEQLYNRYKDPQDENKIGIDGIQQFCDDLALDPASISVLIIAWKFRAATQCEFSKQEFMDGMTELGCDSIEKLKAQIPKMEQELKEPGRFKDFYQFTFNFAKNPGQKGLDLEMAIAYWNLVLNGRFKFLDLWNKFLLEHHKRSIPKDTWNLLLDFSTMIADDMSNYDEEGAWPVLIDDFVEFARPQIA | [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)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCCC[NH3+])CCCC[NH3+])CCC(=O)N)CCC(=O)N)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](CC)C)NC(=O)[C@@H](NC(=O)C)CCSC)CCCC[NH3+])CC(C)C)Cc1ccccc1)CO)CC(C)C | 2.15 | 5.667562 | CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O | -0.537534 |
VEAIVEFDYQAQHDDELTISVGEIITNIRKEDGGWWEGQINGRRGLFPDNFVREIKK | [NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C)CCCNC(=N)N | 2.5 | 5.60206 | C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O | -0.579526 |
QVLVPNLNPTPENLEVVGDGFKITSSINLVGEEEADENAVNALREFLTANNIEINSENDPNSTTLIIGEVDDDIPELDEALNGTTAENLKEEGYALVSNDGKIAIEGKDGDGTFYGVQTFKQLVKESNIPEVNITDYPTVSARGIVEGFYGTPWTHQDRLDQIKFYGENKLNTYIYAPKDDPYHREKWREPYPESEMQRMQELINASAENKVDFVFGISPGIDIRFDGDAGEEDFNHLITKAESLYDMGVRSFAIYWDNIQDKSAAKHAQVLNRFNEEFVKAKGDVKPLITVPTEYDTGAMVSNGQPRAYTRIFAETVDPSIEVMWTGPGVVTNEIPLSDAQLISGIYDRNMAVWWNYPVTDYFKGKLALGPMHGLDKGLNQYVDFFTVNPMEHAELSKISIHTAADYSWNMDNYDYDKAWNRAIDMLYGDLAEDMKVFANHSTRMDNKTWAKSGREDAPELRAKMDELWNKLSSKEDASALIEELYGEFARMEEACNNLKANLPEVALEECSRQLDELITLAQGDKASLDMIVAQLNEDTEAYESAKEIAQNKLNTALSSFAVISEKVAQSFIQEALSFA | SC[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)CC1=NC=NC1 | 74 | 4.130768 | CC(=O)N[C@@H](C)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CS)C(=O)NCC(N)=O | -1.52274 |
GPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDFHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYGDPKE | OC(=O)C[C@H](CCc1ccc(cc1)c1ccc(cc1)C(=O)C)O | 0.062 | 7.207608 | CC(=O)c1ccc(-c2ccc(CC[C@H](O)CC(=O)O)cc2)cc1 | 0.449757 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTMEDCGYN | COc1ccc(cc1C)[C@@]1(NC(=N)N(C1=O)C)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 | 0.17 | 6.769551 | COc1ccc([C@]2([C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)NC(=N)N(C)C2=O)cc1C | 0.168928 |
QQYECVAEIGEGAGKVFKARDLKNGGRFVALKRVPLSTIREVAVLRHLETFEHPNVVRLFDVCTKLTLVFEHVDQDLTTYLDKVPEPGVPTETIKDMMFQLLRGLDFLHSHRVVHRDLKPQNILVTSSGQIKLADFGLAVTLWYRAPEVLLQSSYATPVDLWSVGCIFAEMFRRKPLFRGSSDVDQLGKILDVIGLPGEEDWPRDVALPRQAFHSAQPIEKFVTDIDELGKDLLLKCLTFNPAKRISAYSALSHPYFQ | C[NH+]([C@@H]1CCN(CC1)C1=NC2=NC(=N[C@H]2C=C1)C(=O)c1ccnc(c1)c1cncc2c1cccc2)C | 0.3 | 6.522879 | C[NH+](C)C1CCN(C2=NC3=NC(C(=O)c4ccnc(-c5cncc6ccccc56)c4)=N[C@H]3C=C2)CC1 | 0.010792 |
DLTAFREHFAKAKHIAIITGAGVSAESGVPTFRGPGGFWRKWQAQDLATPEAFSRDPSLVWEFYHYRREVMRSKMPNPAHLAIAECEARLGQQGRSVVIITQNIDELHHRAGSKHVYEIHGSLFKTRCMSCGEVKANHKSPICPALDGKGAPDPNTKEARIPVELLPRCERKSCNGLLRPHVVWFGETLDSDILTAVERELEKCDLCLVVGTSSIVYPAAMFAPQVASRGVPVAEFNMECTPATQKYHFEGPCGSTLPPALE | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)Cc1ccc(cc1)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)c1ccccc1)CC(C)C | 0.7 | 6.154902 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C | -0.225111 |
EKTVIKNETGTISISQLNKNVWVHTELGSAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK | S/C(=C\c1ccccc1Cc1ccc2c(c1)cccc2)/C(=O)O | 0.2 | 6.69897 | O=C(O)/C(S)=C/c1ccccc1Cc1ccc2ccccc2c1 | 0.12368 |
PQITLWKRPLVTIRIGGQLKEALLNTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OC(=O)C[C@@H](C(=O)NCC(=O)N[C@H](C(=O)O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCC(=O)O)Cc1ccccc1)Cc1ccc(cc1)O | 0.54 | 6.267606 | CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)[NH3+])C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)O | -0.152858 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCCCc1cnc(nc1)SCC(=O)c1ccc(cc1)S(=O)(=O)N | 0.026 | 7.585027 | CCCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1 | 0.691712 |
HMTIARDIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQEGIK | Fc1cnccc1NC1=N[C@@H](N=C2C1=CC=N2)c1cccc(n1)C(F)(F)F | 0.00022 | 9.657578 | Fc1cnccc1NC1=N[C@H](c2cccc(C(F)(F)F)n2)N=C2N=CC=C21 | 2.02038 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARN | OC[C@H]1C[C@@H](C[NH3+])C[C@H](C1)C | 2.678 | 5.572189 | C[C@@H]1C[C@H](C[NH3+])C[C@H](CO)C1 | -0.598675 |
AELTVDQQTLLDYIMDSYSKQRMPQEITNKILKEEFSAEENFLILTEMATSHVQILVEFTKRLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPAGHADLLEERIRKSGISDEYITPMFSFYKSVGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIYQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDV | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)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](NC(=O)[C@H](CCC(=O)O)[NH3+])CC(=O)N)C)CC(C)C)CC(C)C)CCCNC(=N)N)Cc1ccc(cc1)O)CC(C)C)CC(C)C)CC(=O)O | 330 | 3.481486 | CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O | -1.938981 |
YLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQKK | C[C@H](C(F)(F)F)Cc1nc(=O)c2c([nH]1)n(nc2)c1ccccc1C | 0.088 | 7.055517 | Cc1ccccc1-n1ncc2c(=O)nc(C[C@H](C)C(F)(F)F)[nH]c21 | 0.352255 |
AAEFMKITILAVGKLKEKYWKQAIAEYEKRLGPYTKIDIIEVPDEKAPENMSDKEIEQVKEKEGQRILAKIKPQSTVITLEIQGKMLSSEGLAQELNQRMTQGQSDFVFVIGGSNGLHKDVLQRSNYALSFSKMTFPHQMMRVVLIEQVYRAFKIMRGEAYHK | C[S@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+] | 52 | 4.283997 | C[S@@H](CC[C@H]([NH3+])C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | -1.424508 |
DVRNFKAWFLPIMYSIICFVGLLGNGLVVLTYIYFKRLKTMTDTYLLNLAVADILFLLTLPFWAYSAAKSWVFGVHFCKLIFAIYKMSFFSGMWLLLCISIDRYVAIVHRHRARVLLISKLSCVGIWILATVLSIPELLYSDLQRSSSEQAMRCSLITEHVEAFITIQVAQMVIGFLVPLLAMSFCYLVIISKLHALTEKTDIFESGRNGNPNKDGIKSYRIPALLKTDKGTLIAGADERRLHSSDWGDIGMVIRRSEDNGKTWGDRVTITNLRDNPKASDPSIGSPVNIDMVLVQDPETKRIFSIYDMFPEGKGIFGMSSQKEEAYKKIDGKTYQILYREGEKGAYTIRENGTVYTPDGKATDYRVVVDPVKPAYSDKGDLYKGDQLLGNIYFTTNKTSPFRIAKDSYLWMSYSDDDGKTWSAPQDITPMVKADWMKFLGVGPGTGIVLRNGPHKGRILIPVYTTNNVSHLDGSQSSRVIYSDDHGKTWHAGEAVNDNRQVDGQKIHSSTMNNRRAQNTESTVVQLNNGDVKLFMRGLTGDLQVATSKDGGVTWEKDIKRYPQVKDVYVQMSAIHTMHEGKEYIILSNAGGPKRENGMVHLARVEENGELTWLKHNPIQKGEFAYNSLQELGNGEYGILYEHTEKGQNAYTLSFRKFNWEFLSKSKGHERNIKVIIAVVVVFIVFQLPYNGVVLAQTVTCELSKQLNIAYDVTYSLACVRCCVNPFLYAFIGVKFRNDLFKLF | Cc1ccc(o1)[C@@H](C(C)(C)C)NC1=NS(=O)(=O)N=C1Nc1ccc(c(c1O)C(=O)N(C)C)C | 0.003 | 8.522879 | Cc1ccc([C@H](NC2=NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1 | 1.292949 |
ATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG | CC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N)CC(C)C)NC(=O)C[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O | 5.94 | 5.226213 | CC[C@H](NC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O | -0.820473 |
MIHEDFCSVCRKSGQLLMCDTCSRVYHLDCLDPPLKTIPKGMWICPRCQDQMLKKEEAI | [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)CO)CCCC[NH3+])CCCNC(=N)N)C)[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 | 30 | 4.522879 | C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O | -1.271366 |
AEAKVRWPDFNQEAYVGGQVESDKLRMDRAIPDTRHDQCQRKQWRVDLPATSVVITFHNEARSALLRTVVSVLKKSPPHLIKEIILVDDYSNDPEDGALLGKIEKVRVLRNDRREGLMRSRVRGADAAQAKVLTFLDSHCECNEHWLEPLLERVAEDRTRVVSPIIDVINMDNFQYVGASADLKGGFDWNLVFKWDYMTPEQRRSRQGNPVAPIKTPMIAGGLFVMDKFYFEELGKYDMMMDVWGGENLEISFRVWQCGGSLEIIPCSRVGHVFRKQHPYTFPVFARNTRRAAEVWMDEYKNFYYAAVPSARNVPYGNIQSRLELRKKLSCKPFKWYLENVYPELRVPDHQDIAFGALQQGTNCLDTLGHFADGVVGVYECHNAGGNQEWALTKEKSVKHMDLCLTVVDRAPGSLIKLQGCRENDSRQKWEQIEGNSKLRHVGSNLCLDSRTAKSGGLSVEVCGPALSQQWKFTLNLQ | OC[C@H]1O[C@H](O[P@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@H]1O)O)NC(=O)C | 260 | 3.585027 | CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O | -1.872603 |
MDKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKNVVGARRSSWRVVSSIEQKKKQQMAREYREKIETELRDICNDVLSLLEKFLIPNASQAESKVFYLKMKGDYYRYLAEVAAGDDKKGIVDQSQQAYQEAFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAELDTLSEESYKDSTLIMQLLRDNLTLWTS | OC(=O)CC[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)CCC(=O)O)C)C)COP(=O)(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CCCNC(=N)N | 4.06 | 5.391474 | C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O | -0.714528 |
LALSLTADQMVSALLDAEPPILYSEYDPSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMVPLYDLLLEMLDAHRL | Oc1ccc(cc1)[C@@H]1Oc2ccc(cc2[C@H]2[C@@H]1CC(C2)(F)F)O | 0.0083 | 8.080922 | Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1 | 1.00962 |
ILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN | Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](C(=O)c2c(c1)O)O | 2.3 | 5.638272 | O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O | -0.556311 |
KTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK | S/C(=C\c1c(F)ccc(c1F)F)/C(=O)O | 0.3 | 6.522879 | O=C(O)/C(S)=C/c1c(F)ccc(F)c1F | 0.010792 |
EGWQRAFVLHSRPWSETSLMLDVFTEESGRVRLVAKGARSKRSTLKGALQPFTPLLLRFGGRGEVKTLRSAEAVSLALPLSGITLYSGLYINELLSRVLEYETRFSELFFDYLHCIQSLAGVTGTPEPALRRFELALLGHLGYGVNFTHCAGSGEPVDDTMTYRYREEKGFIASVVIDNKTFTGRQLKALNAREFPDADTLRAAKRFTRMALKPYLGGKPLKSRELFRQFM | CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)[NH3+])C | 0.06 | 7.221849 | CC[C@H](C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O | 0.458886 |
GEADCGLRPLFEKKSLEDKTERELLESYID | C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)CC(=O)NC[C@@H]1CCCN(C1)C(=N)N | 0.0067 | 8.173925 | C[C@@H]1CCN(C(=O)[C@H](CC(=O)NC[C@@H]2CCCN(C(=N)N)C2)NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](C(=O)O)C1 | 1.069243 |
NLPARICRDIELFHFDIGPFENMWPGIFVYMIHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNNGLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLHNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKRDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLNQWEKVIR | COc1cc2cncnc2cc1OCCc1ccc2c(n1)cccc2 | 0.017 | 7.769551 | COc1cc2cncnc2cc1OCCc1ccc2ccccc2n1 | 0.810007 |
SSESTTFIVDVSPSMMKNNNVSKSMAYLEYTLLNKSKKSRKTDWISCYLANCPVSENSQEIPNVFQIQSFLAPVTTTATIGFIKRLKQYCDQHSHDSSNEGLQSMIQCLLVVSLDIKQQFQARKILKQIVVFTDNLDDLDIEEIDLLTEELSTRIILIDCGKSNWLKLVEAIPNSRIYNMNELLVEIT | [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)[C@H](O)C)CCCC[NH3+])CO)CCCNC(=N)N)CC(C)C)CC(C)C)CO)CC(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)[NH3+])CO | 5.1 | 5.29243 | CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)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](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)O)[C@@H](C)O | -0.778023 |
DVFEVEKILDMKTEGGKVLYKVRWKGYTSDDDTWEPEIHLEDCKEVLLEFRKKIAENK | CCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCC)[C@H](O)C)CO)CCCC[N+](C)(C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCC(=O)N)C | 0.31 | 6.508638 | CCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CCC)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)[NH3+])[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O | 0.001662 |
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR | CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1 | 2.42 | 5.616185 | CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1 | -0.570471 |
LESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIGGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH | Oc1ccc(cc1)C1=CC=C2C(=NN=C2NC(=O)C2=CC2)C1 | 0.5 | 6.30103 | O=C(NC1=NN=C2CC(c3ccc(O)cc3)=CC=C21)C1=CC1 | -0.131431 |
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS | OC(=O)[C@H](Cc1c(=O)[nH]oc1c1nnn(n1)C)[NH3+] | 0.0097 | 8.013228 | Cn1nnc(-c2o[nH]c(=O)c2C[C@H]([NH3+])C(=O)O)n1 | 0.966223 |
XMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLAVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | c1ccc(cc1)c1cc(NCc2cccnc2)n2c(n1)c(cn2)C1CC1 | 0.07 | 7.154902 | c1ccc(-c2cc(NCc3cccnc3)n3ncc(C4CC4)c3n2)cc1 | 0.415968 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHHDEFRTAAVEGPFVTLDMEDCGYN | Cc1cc2cc(c1)[C@@H](O)[NH2+][C@H](C/C=C/COC[C@H](NC2=O)[C@@H](C[NH2+]Cc1cccc(c1)C(C)C)O)c1ccccc1 | 0.078 | 7.107905 | Cc1cc2cc(c1)[C@@H](O)[NH2+][C@@H](c1ccccc1)C/C=C/COC[C@@H]([C@H](O)C[NH2+]Cc1cccc(C(C)C)c1)NC2=O | 0.38584 |
MSNTELELLRQKADELNLQILKLINERGNVVKEIGKAKEAQGVNRFDPVRERTMLNNIIENNDGPFENSTIQHIFKEIFKAGLELQEE | OC(=O)C(CC(=O)O)(CC(=O)O)O | 600 | 3.221849 | O=C(O)CC(O)(CC(=O)O)C(=O)O | -2.105429 |
KVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTEYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFK | CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O)N(C(=O)c1ccccc1)C | 0.0284 | 7.546682 | CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 0.66713 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL | Nc1nccc(n1)c1sc(nc1C)C | 6.5 | 5.187087 | Cc1nc(C)c(-c2ccnc(N)n2)s1 | -0.845557 |
EFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIEL | O=C(c1ccc(cc1)CNS(=O)(=O)c1ccc(cc1)C(C)(C)C)Nc1cccnc1 | 0.019 | 7.721246 | CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1 | 0.77904 |
TRDQTSYGDEIDKFWLTQYVIHRESYDFYSVQVDYTAVGLMSTPNVAESYQSKFKGRNGLDKVLGDSETTRVKINSVILDKPHGVATIRFTTVRRVRSNPVDDQPQRWIAIMGYEYKSLAMNAEQRYVNPLGFRVTSYRVNPE | OC(=O)c1nccc(c1)n1cccc1 | 9.3 | 5.031517 | O=C(O)c1cc(-n2cccc2)ccn1 | -0.945289 |
KTSCPIKINQFEGHFMKLQADSNYLLSKEYEELKDVGRNQSCDIALLPENRGKNRYNNILPYDATRVKLSGGSDYINASYIPGNNFRREYIVTQGPLPGTKDDFWKMVWEQNVHNIVMVTQCVEKGRVKCDHYWPADQDSLYYGDLILQMLSESVLPEWTIREFKICGEEQLDAHRLIRHFHYTVWPDHGVPETTQSLIQFVRTVRDYINRSPGAGPTVVHCSAGVGRTGTFIALDRILQQLDSKDSVDIYGAVHDLRLHRVHMVQTECQYVYLHQCVRDVLRARKLR | CCOC(=O)C(C(=O)OCC)(Cc1ccc(cc1)NS(=O)(=O)O)CCNC(=O)OC(C)(C)C | 0.09 | 7.045757 | CCOC(=O)C(CCNC(=O)OC(C)(C)C)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OCC | 0.345998 |
DEEVAALVVDNGSGMCKAGFAGDDAPRAVFPSIVGRPRHQGVMVGMGQKDSYVGDEAQSKRGILTLKYPIEHGIVTNWDDMEKIWHHTFYNELRVAPEEHPVLLTEAPLNPKANREKMTQIMFETFNTPAMYVAIQAVLSLYASGRTTGIVLDSGDGVSHTVPIYEGYALPHAILRLDLAGRDLTDYLMKILTERGYSFTTTEEREIVRDIKEKLCYVALDFEQEMATAASSSSLEKSYELKDGQVITIGNERFRCPEALFQPSFLGMEACGIHETTYNSIMKCDVDIRKDLYANTVLSGGTTMYPGIADRMQKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWISKQEYDESGPSIVHRKCF | CC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@H](C/C=C/[C@@H]2[C@]31C(=O)N[C@H]([C@@H]3[C@H](C)C(=C)[C@H]2O)Cc1ccccc1)C | 2 | 5.69897 | C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C(=O)[C@](C)(O)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C | -0.517399 |
PHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIE | O=C(N[C@H](C(=O)NC1(CCCCC1)C(=O)N[C@@H]1C=CCC[C@@H]1C(=O)N)Cc1ccc(cc1)OP(=O)(O)O)OCc1cccc(c1)N | 0.0016 | 8.79588 | NC(=O)[C@H]1CCC=C[C@H]1NC(=O)C1(NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)OCc2cccc(N)c2)CCCCC1 | 1.467965 |
SGIVKMVSPTSKVEPCIVSVTYGNMTLNGLWLDDKVYCPRHVICSDMTDPDYPNLLCRVTSSDFCVMSGRMSLTVMSYQMQGCQLVLTVTLQNPNTPKYSFGVVKPGETFTVLAAYNGRPQGAFHVTLRSSHTIKGSFLCGSCGSVGYVLTGDSVRFVYMHQLELSTGCHTGTDFSGNFYGPYRDAQVVQLPVQDYTQTVNVVAWLYAAIFNRCNWFVQSDSCSLEEFNVWAMTNGFSSIKADLVLDALASMTGVTVEQVLAAIKRLHSGFQGKQILGSCVFEDELTPSDVYQQLAG | CC(C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)/C=C/C(=O)OCc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)c1noc(c1)C)C)C | 0.23 | 6.638272 | Cc1cc(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/C(=O)OCc2ccccc2)C[C@@H]2CCNC2=O)C(C)C)no1 | 0.084768 |
VEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVFALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIRTTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITDGVDKDGNPCKVSLESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRAVEKGLPDLSVSRARATLHNWAIPVPGNPDHVYVWLDALTNYLTGSRLRVDESGKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLPKKIVAHGWWTKNVFDPVEKAEEFGYDALKYFLLRESGFSDDGDYSDKNMIARLNGELADTLGNLVMRCTSAKINVNGEWPSPAAYTEEDESLIQLIKDLPGTADHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPWKLVKTDPERLRTVLYITLEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHRKGIENFEFGAVPPGTRLGPAVEVLFSKRST | Clc1cc(C[NH2+]CCCNC2=N[C@@H]3C(=N2)N=C(C=C3)F)cc(c1)Cl | 0.01 | 8 | FC1=NC2=NC(NCCC[NH2+]Cc3cc(Cl)cc(Cl)c3)=N[C@H]2C=C1 | 0.957743 |
MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIYIYIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDKIMISHDYCCTIDWGTAKPEYKPKLAPRWSITLIFEDTIPFLKNGVNEEVIATIFKENPKKFFS | CCCCCCCCCC(=O)N[C@H]1CCSC1=O | 432.700012 | 3.363813 | CCCCCCCCCC(=O)N[C@H]1CCSC1=O | -2.014419 |
TSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE | CNc1nccc(c1)c1cccnc1Oc1ccc(cc1)NC1=N[C@@H]2C(=N1)C(=C(C=C2)F)F | 0.0097 | 8.013228 | CNc1cc(-c2cccnc2Oc2ccc(NC3=N[C@H]4C=CC(F)=C(F)C4=N3)cc2)ccn1 | 0.966223 |
SLFELGKMILQETGKNPAKSYGAYGCNCGVLGRGQPKDATDRCCYVHKCCYKKLTGCDPKKDRYSYSWKDKTIVCGENNPCLKELCECDKAVAICLRENLGTYNKKYRYHLKPFCKKADPC | OC(=O)/C=C/c1ccc(c(c1)O)O | 20 | 4.69897 | O=C(O)/C=C/c1ccc(O)c(O)c1 | -1.158478 |
MLHLLEQIRAYCETCWEWQEAHEPGNPMPAPVEHQICPAVCVLMKLSFDEEHRHAMNELGGLQAIAELLQVDCEMYGLTNDHYSITLRRYAGMALTNLTFGDVANKATLCSMKGCMRALVAQLKSESEDLQQVIASVLRNLSWRADVNSKKTLREVGSVKALMECALEVKKESTLKSVLSALWNLSAHCTENKADICAVDGALAFLVGTLTYRSQTNTLAIIESGGGILRNVSSLIATNEDHRQILRENNCLQTLLQHLKSHSLTIVSNACGTLWNLSARNPKDQEALWDMGAVSMLKNLIHSKHKMIAMGSAAALRNLMANRPAKYK | CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(=O)O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)C)CCC(=O)O)C)C | 3.8 | 5.420217 | CC(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)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](CC(=O)O)C(N)=O | -0.696102 |
XAATSRPERVWPDGVIPFVIGGNFTGSQRAVFRQAMRHWEKHTCVTFLERTDEDSYIVFTYRPCGCCSYVGRRGGGPQAISIGKNCDKFGIVVHELGHVVGFWHEHTRPDRDRHVSIVRENIQPGQEYNFLKMEPQEVESLGETYDFDSIMHYARNTFSRGIFLDTIVPKYEVNGVKPPIGQRTRLSKGDIAQARKLYKCPA | CCCCC[C@H]([C@H](N(C=O)O)CC)C(=O)NCNC(=O)c1ccc(o1)c1ccc(c(c1)OCC)C(=O)N[C@H](C(=O)O)CC(=O)O | 0.001 | 9 | CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O | 1.598822 |
GSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIDIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE | O=C(N1CCC[C@H]1c1[nH]c(=O)c(c(n1)C(=O)NCCOc1ccccc1)O)CCc1ccccc1Cl | 2.6 | 5.585027 | O=C(NCCOc1ccccc1)c1nc([C@@H]2CCCN2C(=O)CCc2ccccc2Cl)[nH]c(=O)c1O | -0.590446 |
DLGTENLYFQSMDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAGYQSLKKIEDCIRAGQHGRALMEACNEFYTRIPHDFGLRTPPLIRTQKELSEKIQLLEALGDIEIAIKLVKTELQSPEHPLDQHYRNLHCALRPLDHESYEFKVISQYLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDLHNRMLLWHGSRMSNWVGILSHGLRIAHPEAPITGYMFGKGIYFADMSSKSANYCFASRLKNTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHFVTLNGSTVPLGPASDTGILNPDGYTLNYNEYIVYNPNQVRMRYLLKVQFNF | O=C(N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2)[C@@H]1C=C1 | 0.0123 | 7.910095 | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2C=C2)CC1 | 0.900107 |
GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE | OC[C@@H]1CC[C@H](CO1)NC1=NC=NC2=NC=C([C@H]12)C(=O)c1ccc(cc1Cl)Oc1ccccc1 | 0.00085 | 9.070581 | O=C(C1=CN=C2N=CN=C(N[C@@H]3CC[C@@H](CO)OC3)[C@@H]12)c1ccc(Oc2ccccc2)cc1Cl | 1.64407 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [NH3+]Cc1nn(c(c1)C)C | 8,300 | 2.080922 | Cc1cc(C[NH3+])nn1C | -2.836853 |
AGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKP | 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)NCC(=O)NCC(=O)N)CC1=NC=NC1)Cc1ccc(cc1)O)CCC(=O)O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)Cc1ccccc1)CC(=O)O)Cc1ccc(cc1)O)C | 0.043 | 7.366531 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1=NC=NC1)C(=O)NCC(=O)NCC(N)=O | 0.55164 |
ETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFL | [NH3+]CCc1cnn(c1)c1nccc2c1nc[nH]c2=O | 0.131 | 6.882729 | [NH3+]CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1 | 0.241484 |
TTTLAFRFQGGIIVAVDSRATAGNWVASQTVKKVIEINPFLLGTMAGGAADCQFWETWLGSQCRLHELREKERISVAAASKILSNLVYQYKGAGLSMGTMICGYTRKEGPTIYYVDSDGTRLKGDIFCVGSGQTFAYGVLDSNYKWDLSVEDALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKVKEEEGSFNNVIG | CC(C[C@@H](C(=O)N[C@H]([C@@H](C(=O)Nc1ccccc1)O)CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C | 0.07 | 7.154902 | CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)[C@H](O)C(=O)Nc1ccccc1 | 0.415968 |
MKVPGVRVRALYDYTGQEADELSFKAGEELMKISEEDEQGWCKGRLLTGHVGLYPANYVEKVGLAAA | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC1=CN=C2[C@H]1C=CC=C2)C(C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)[NH3+])CCCC[NH3+])C)CC(=O)N)CC(C)C | 68.599998 | 4.163676 | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)O)C(C)C | -1.501644 |
YFQSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMEWGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDTTQVGTVNYMPPEAIKDSKISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQTH | COc1cc(ccc1Nc1ncc2c(n1)c1n(C)nc(c1cc2)C(=O)Nc1c(CC)cccc1CC)N1CC[NH+](CC1)C | 0.349 | 6.457175 | CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1ccc1cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3OC)nc12 | -0.03133 |
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDV | COc1nc(OC)ccc1c1nc2c(n1[C@H](C(=O)N[C@@H]1CC[C@H](CC1)C(=O)O)C1CCCCC1)ccc(c2)F | 0.0725 | 7.139662 | COc1ccc(-c2nc3cc(F)ccc3n2[C@H](C(=O)N[C@H]2CC[C@H](C(=O)O)CC2)C2CCCCC2)c(OC)n1 | 0.406198 |
SWSPESWRAKPIQQQPEYPDAAHLARVEQTLAGYPPLVFAGEARELRRQFAEVTAGRAFLLQGGDCAESFAEFSAAKIRDTFKVLLQMAVVMTFAAGCPVVKVGRMAGQFAKPRSSGDETQNGVTLPAYRGDIVNGIGFDEKSRVPDPERLLQAYHQSTASLNLLRAFAQGGFADLHQVHRWNLDFIANSALAERYQQLADRIDETLAFMRACGLDSAPQLRETSFFTAHEALLLNYEEALTRRDSLTGEWYDCSAHMLWIGDRTRQIDGAHVEMLRGVGNPIGVKVGPSMDSEELIRLIDILNPDNDPGRLNLIVRMGADKVGDHLPRLIQAIQREGRQVLWSSDPMHGNTIKASSGYKTRDFARVLAEVRQFFEVHQAEGSYAGGIHIEMTGQNVTECIGGSRPITEDGLSDRYHTHCDPRLNADQSLELAFLIAETLKQVRR | OC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)[NH3+] | 3.6 | 5.443697 | [NH3+][C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)O | -0.681049 |
KIPRGNGPYSVGCTDLMFDHTNKGTFLRLYYPSQDNDRLDTLWIPNKEYFWGLSKFLGTHWLMGNILRLLFGSMTTPANWNSPLRPGEKYPLVVFSHGLGAFRTLYSAIGIDLASHGFIVAAVEHRDRSASATYYFKDQSAAEIGDKSWLYLRTLKQEEETHIRNEQVRQRAKECSQALSLILDIDHGKPVKNALDLKFDMEQLKDSIDREKIAVIGHSFGGATVIQTLSEDQRFRCGIALDAWMFPLGDEVYSRIPQPLFFINSEYFQYPANIIKMKKCYSPDKERKMITIRGSVHQNFADFTFATGKIIGHMLKLKGDIDSNVAIDLSNKASLAFLQKHLGLHKDFDQWDCLIEGDDENLIPGTNINTT | Nc1ccc(c(c1)c1ccccc1Cl)C | 100 | 4 | Cc1ccc(N)cc1-c1ccccc1Cl | -1.606573 |
WVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIREGAMSEEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMTRFVLDDQYTSSTGTKFPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWRERPEDRPAFSRLLRQLAEIAES | CCC(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1cccc(c1)C(=O)Nc1ccc(cc1)C(C)C | 0.01 | 8 | CCC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1 | 0.957743 |
AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS | OC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(cc1)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)CCC(=O)N)CCCNC(=N)N | 4.5 | 5.346787 | N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)C(=O)N[C@@H](CO)C(N)=O | -0.743176 |
SLFELGKMILQETGKNPAKSYGAYGCNCGVLGRGKPKDATDRCCYVHKCCYKKLTGCNPKKDRYSYSWKDKTIVCGENNPCLKELCECDKAVAICLRENLGTYNKKYRYHLKPFCKKADPC | O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O | 8.47 | 5.072116 | O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O | -0.919261 |
GPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSREEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSL | OC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(C)C)Cc1ccc(cc1)[C@H](c1ccccc1)O)CC1=CN=C2[C@@H]1C=CC=C2)C(=O)N[C@H](C(=O)O)[C@H](O)C)NC(=O)[C@H](CC(=O)O)[NH3+])CC1=CN=C2[C@@H]1C=CC=C2 | 70 | 4.154902 | CC(C)C[C@@H]1NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@H](CC2=CN=C3C=CC=C[C@H]23)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H](CC2=CN=C3C=CC=C[C@H]23)NC(=O)[C@H](Cc2ccc([C@@H](O)c3ccccc3)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | -1.507268 |
ICLGHHAVSNGTKVNTLTERGVEVVNATETVERTNIPRICSKGKRTVDLGQCGLLGTITGPPQCDQFLEFSADLIIERREGSDVCYPGKFVNEEALRQILRESGGIDKEAMGFTYSGIRTNGATSACRRSGSSFYAEMKWLLSNTDNAAFPQMTKSYKNTRKSPALIVWGIHHSVSTAEQTKLYGSGNKLVTVGSSNYQQSFVPSPGARPQVNGLSGRIDFHWLMLNPNDTVTFSFNGAFIAPDRASFLRGKSMGIQSGVQVDANCEGDCYHSGGTIISNLPFQNIDSRAVGKCPRYVKQRSLLLATGMKNVPE | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]([C@@H]2O)CO)[C@@H]([C@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O | 0.1 | 7 | CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H]1O | 0.316664 |
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPK | Clc1ccc(cc1O)Nc1c(oc2c1ccnc2)c1ncccn1 | 0.0014 | 8.853872 | Oc1cc(Nc2c(-c3ncccn3)oc3cnccc23)ccc1Cl | 1.505142 |
IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ | N#CC1=C(C)N(C(=O)N([C@@H]1c1ccc(cc1)C#N)CC(=O)N1CC[N@H+](CC1)C(C)C)c1cccc(c1)C(F)(F)F | 0.005 | 8.30103 | CC1=C(C#N)[C@@H](c2ccc(C#N)cc2)N(CC(=O)N2CC[NH+](C(C)C)CC2)C(=O)N1c1cccc(C(F)(F)F)c1 | 1.150727 |
LNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKD | OC(=O)c1ccc(cc1)COc1ccccc1C=C1C(=O)c2c(C1=O)cccc2 | 4.5 | 5.346787 | O=C(O)c1ccc(COc2ccccc2C=C2C(=O)c3ccccc3C2=O)cc1 | -0.743176 |
REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAQMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGT | OC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)[NH3+] | 19.6 | 4.707744 | [NH3+][C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)O | -1.152853 |
EYNVRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPGD | CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CO)[C@H](CC)C)NC(=O)[C@H]([C@H](CC)C)[NH3+] | 52 | 4.283997 | CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC | -1.424508 |
CSPGIWQLDTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKTAWWAGIKQEFESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGGYSAGERIVDIIATDIQ | CO[C@@H](c1c(C)nc2c(c1c1ccc(cc1)Cl)cc(cc2)Br)C(=O)O | 4 | 5.39794 | CO[C@H](C(=O)O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 | -0.710383 |
ASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNPGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFRFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKARVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMIDLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVSKNSYRPGDIITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIATLTGAMLYSLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRATLNSKYADINQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKARKPKGFGVRLLTEFVLND | ONC(=O)[C@@H](c1ccc(cc1)c1cscc1)NC(=O)C(C)(C)C | 0.0091 | 8.040958 | CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccsc2)cc1 | 0.984001 |
DILLTQSPVILSVSPGERVSFSCRASQSIGTNIHWYQQRTNGSPRLLIKYASESISGIPSRFSGSGSGTDFTLSINSVESEDIADYYCQQNNNWPTTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGA | [NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)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)CS)CCC(=O)N)Cc1ccccc1)CC(=O)O)CC(C)C)CO)CCCNC(=N)N)CCCNC(=N)N)CC(C)C | 0.074 | 7.130768 | CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)O)[C@@H](C)O | 0.400497 |
WEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIREGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSEAAEHIAQGLRLYRPHLASERVYTIMYSCWHEKADERPSFKILLSNILDVMD | N=CN1CCC[C@H](C1)n1nc(c(c1N)C(=O)N)c1ccc(cc1)Oc1ccc(cc1F)F | 0.0015 | 8.823909 | N=CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1 | 1.485933 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | CC#Cc1cncc(c1)c1cc(c(s1)[C@@]1(C)NC(=N)N(C(=O)C1)C)Cl | 0.0017 | 8.769551 | CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CC(=O)N(C)C(=N)N3)s2)c1 | 1.451086 |
VPRMPMIWLDLKEAGDFHFQPAVKKFVLKNYGENPEAYNEELKKLELLRQNAVRVPRDFEGCSVLRKYLGQLHYLQSRVPMGSGQEAAVPVTWTEIFSGKSVAHEDIKYEQACILYNLGALHSMLGAMDKRVSEEGMKVSCTHFQCAAGAFAYLREHFPQAYSVDMSRQILTLNVNLMLGQAQECLLEKSMLDNRKSFLVARISAQVVDYYKEACRALENPDTASLLGRIQKDWKKLVQMKIYYFAAVAHLHMGKQAEEQQKFGERVAYFQSALDKLNEAIKLAKGQPDTVQDALRFTMDVIGGKYNSAKKDNDFIYHEAVPALDTLQPVKGAPLVKPLPVNPTDPAVTGPDIFAKLV | [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)O)CO)C(C)C)CC1=CN=C2[C@H]1C=CC=C2)CCC(=O)O)C)CC(C)C)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])C)CC(C)C | 132 | 3.879426 | CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C | -1.68387 |
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRD | Cc1cc(Cl)c(c(c1)Cl)OCCOc1ccc(cn1)[C@H]1CC[NH2+]C[C@@H]1C(=O)N(C1CC1)Cc1cc(C[NH2+]C2CC2)ccc1Cl | 0.00031 | 9.508638 | Cc1cc(Cl)c(OCCOc2ccc([C@H]3CC[NH2+]C[C@@H]3C(=O)N(Cc3cc(C[NH2+]C4CC4)ccc3Cl)C3CC3)cn2)c(Cl)c1 | 1.924899 |
AHMERFQKVYEEVQEFLLGDAEKRFEMDVHRKGYLKSMMDTTCLGGKYNRGLCVVDVAEAMAKDTQMDAAAMERVLHDACVCGWMIEMLQAHFLVEDDIMDHSKTRRGKPCWYLHPGVTAQVAINDGLILLAWATQMALHYFADRPFLAEVLRVFHDVDLTTTIGQLYDVTSMVDSAKLDAKVAHANTTDYVEYTPFNHRRIVVYKTAYYTYWLPLVMGLLVSGTLEKVDKKATHKVAMVMGEYFQVQDDVMDCFTPPEKLGKIGTDIEDAKCSWLAVTFLTTAPAEKVAEFKANYGSTDPAAVAVIKQLYTEQNLLARFEEYEKAVVAEVEQLIAALEAQNAAFAASVKVLWSKTYKRQK | OC(P(=O)(O)O)(P(=O)(O)O)CN1CC=CC(=C1)c1ccccc1 | 0.3425 | 6.46534 | O=P(O)(O)C(O)(CN1C=C(c2ccccc2)C=CC1)P(=O)(O)O | -0.026096 |
GKTFFGQPLGLSTLFMTEMWERFSYYGMRAILLYYMWFLISTGDLHITRATAASIMAIYASMVYLSGTIGGFVADRIIGARPAVFWGGVLIMLGHIVLALPFGASALFGSIILIIIGTGFLKPNVSTLVGTLYDEHDRRRDAGFSIFVFGINLGAFIAPLIVGAAQEAAGYHVAFSLAAIGMFIGLLVYYFGGKKTLDPHYLRPTDPLAPEEVKPLLVKVSLAVAGFIAIIVVMNLVGWNSLPAYINLLTIVAIAIPVFYFAWMISSTEHLRVVSYIPLFIAAVLFWAIEEQGSVVLATFAAERVDSSWFPVSWFQSLNPLFIMLYTPFFAWLWTAWKKNQPSSPTKFAVGLMFAGLSFLLMAIPGALYGTSGKVSPLWLVGSWALVILGEMLISPVGLSVTTKLSQMMSMWFLSSSVGSALNAQLVTLYNAKSEVAYFSYFGLGSVVLGIVLVFLSKRIQGL | [NH3+][C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1 | 10,950 | 1.960586 | C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O | -2.913998 |
Subsets and Splits
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Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.