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 |
|---|---|---|---|---|---|
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP | Fc1ccccc1C(=O)c1cc(O)c(c(c1)N(=O)=O)O | 0.05605 | 7.251424 | O=C(c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1F | 0.477847 |
MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG | O=C(N[C@H](C(=O)N[C@H](C(=O)N)CCC(=O)O)CCC(=O)N)CCc1ccc(cc1)c1scc(c1)c1ccccc1 | 0.067 | 7.173925 | NC(=O)CC[C@H](NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O | 0.428164 |
AEYRNWSKPQCDITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPDKCYQFALGQGTTLNNVHSNNTVRGRTPYRTLLMNELGVPFHLGTKQVCIAWSSSSCHDGKAWLHVCITGDDKNATASFIYNGRLVDSVVSWSKEILRTQESECVCINGTCTVVMTDGSASGKADTKILFIEEGKIVHTSTLSGSAQHVEECSCYPRYPGVRCVCRDNWKGSNRPIVDINIKDHSIVSSYVCSGLVGDTPRKNDSSSSSHCLDPNNEEGGHGVKGWAFDDGNDVWMGRTINETSRLGYETFKVIEGWSNPKSKLQINRQVIVDRGNRSGYSGIFSVEGKSCINRCFYVELIRGRKEETEVLWTSNSIVVFCGTSGTYGTGSWPDGADLNLMPI | CCC(O[C@@H]1C[C@H](C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CC | 0.017 | 7.769551 | CCC(CC)O[C@@H]1C[C@@H](C(=O)O)C[C@H]([NH3+])[C@H]1NC(C)=O | 0.810007 |
VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPHIADLKKEIEILRNLYHENIVKYKGICTGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK | COc1ccc(cc1c1nn(cc1NC(=O)C1=CN=C[C@@H]2C1=NN=C2)C)Cl | 0.0006 | 9.221848 | COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)C1=CN=C[C@H]2C=NN=C12 | 1.741044 |
QVLVPNLNPTPENLEVVGDGFKITSSINLVGEEEADENAVNALREFLTANNIEINSENDPNSTTLIIGEVDDDIPELDEALNGTTAENLKEEGYALVSNDGKIAIEGKDGDGTFYGVQTFKQLVKESNIPEVNITDYPTVSARGIVEGFYGTPWTHQDRLDQIKFYGENKLNTYIYAPKDDPYHREKWREPYPESEMQRMQELINASAENKVDFVFGISPGIDIRFDGDAGEEDFNHLITKAESLYDMGVRSFAIYWDDIQDKSAAKHAQVLNRFNEEFVKAKGDVKPLITVPTEYDTGAMVSNGQPRAYTRIFAETVDPSIEVMWTGPGVVTNEIPLSDAQLISGIYNRNMAVWWNYPVTDYFKGKLALGPMHGLDKGLNQYVDFFTVNPMEHAELSKISIHTAADYSWNMDNYDYDKAWNRAIDMLYGDLAEDMKVFANHSTRMDNKTWAKSGREDAPELRAKMDELWNKLSSKEDASALIEELYGEFARMEEACNNLKANLPEVALEECSRQLDELITLAQGDKASLDMIVAQLNEDTEAYESAKEIAQNKLNTALSSFAVISEKVAQSFIQEALSFDLTLI | OC[C@H]1O/C(=N\OC(=O)Nc2ccccc2)/[C@@H]([C@H]([C@@H]1O)O)NC(=O)C | 0.0054 | 8.267606 | CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 1.1293 |
FMSQSNRELVVDFLSYKLSQKGYSWSESEAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGN | OC[C@H](CCn1cc(c(c1C(=O)NCCC[N@@H+]1CC[N@H+](CC1)C)c1ccccc1)c1ccc(cc1)Cl)O | 138 | 3.860121 | C[NH+]1CC[NH+](CCCNC(=O)c2c(-c3ccccc3)c(-c3ccc(Cl)cc3)cn2CC[C@H](O)CO)CC1 | -1.696246 |
AVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL | OC(=O)CNC(=O)C(=O)O | 100 | 4 | O=C(O)CNC(=O)C(=O)O | -1.606573 |
SHMLRPVETPTREIKKLDGLWAFSLDRENCGIDQRWWESALQESRAIAVPGSFNDQFADADIRNYAGNVWYQREVFIPKGWAGQRIVLRFDAVTHYGKVWVNNQEVMEHQGGYTPFEADVTPYVIAGKSVRITVCVNNELNWQTIPPGMVITDENGKKKQSYFHDFFNYAGIHRSVMLYTTPNTWVDDITVVTHVAQDCNHASVDWQVVANGDVSVELRDADQQVVATGQGTSGTLQVVNPHLWQPGEGYLYELCVTAKSQTECDIYPLRVGIRSVAVKGEQFLINHKPFYFTGFGRHEDADLRGKGFDNVLMVHDHALMDWIGANSYRTSHYPYAEEMLDWADEHGIVVIDETAAVGFNLSLGKPKELYSEEAVNGETQQAHLQAIKELIARDKNHPSVVMWSIANEPDTRPQGAREYFAPLAEATRKLDPTRPITCVNVMFCDAHTDTISDLFDVLCLNRYYGWYVQSGDLETAEKVLEKELLAWQEKLHQPIIITEYGVDTLAGLHSMYTDMWSEEYQCAWLDMYHRVFDRVSAVVGEQVWNFADFATSQGILRVGGNKKGIFTRDRKPKSAAFLLQKRWTGMNFGEKPQQGG | O[C@H]1C(=O)N[C@@H]([C@H]([C@@H]1O)O)C(=O)O | 7.75 | 5.110698 | O=C(O)[C@H]1NC(=O)[C@H](O)[C@@H](O)[C@@H]1O | -0.894528 |
FTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDP | COc1cccc(c1C1=NCc2c(-c3c1cc(Cl)cc3)nc(nc2)Nc1ccc(c(c1)OC)C(=O)O)F | 0.187 | 6.728158 | COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O | 0.142392 |
KLKAGNFDVAYQNPDKAIKGGNLKVAYQSDSPMKAQWLSGLSNDATFATMSGPGGGQDGLFFTDSGFKFIKGGAADVALDKESKTATITLRKDLKWSDGSEVTAKDYEFTYETIANPAYGSDRWTDSLANIVGLSDYHTGKAKTISGITFPDGENGKVIKVQFKEMKPGMTQSGNGYFLETVAPYQYLKDVAPKDLASSPKTTTKPLVTGPFKPENVVAGESIKYVPNPYYWGEKPKLNSITYEVVSTAKSVAALSSSKYDIINGMVSSQYKQVKNLKGYKVLGQQAMYISLMYYNLGHYDAKNSINVQDRKTPLQDQNVRQAIGYARNVAEVDNKFSNGLSTPANSLIPPIFKQFTSSSVKGYEKQDLDKANKLLDEDGWKLNKSTGYREKDGKELSLVYAARVGDANAETIAQNYIQQWKKIGVKVSLYNGKLMEFNSWVDHMTTPPGANDWDITDGSWSLASEPSQQDLFSAAAPYNFGHFNDSEITKDLNDIDSAKSENPTYRKAAFVKYQEDMNKKAYVIPTNFMLNYTPVNKRVVGMTLDYGAMNTWSEIGVSSAK | OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)[NH3+] | 0.1 | 7 | C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)O | 0.316664 |
VKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEDIRAVRFMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLVKFDPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGLE | OC[C@H]1N/C(=N\O)/[C@@H]([C@H]([C@H]1O)O)O | 1.1 | 5.958607 | OC[C@H]1N/C(=N\O)[C@H](O)[C@@H](O)[C@H]1O | -0.350951 |
GATKKKVVVGTDAAFAPFEYMQKGKIVGFDVDLLDAVMKAAGLDYELKNIGWDPLFASLQSKEVDMGISGITITDERKQSYDFSDPYFEATQVILVKQGSPVKNALDLKGKTIGVQNATTGQEAAEKLFGKGPHIKKFETTVVAIMELLNGGVDAVITDNAVANEYVKNNPNKKLQVIEDPKNFASEYYGMIFPKNSELKAKVDEALKNVINSGKYTEIYKKWFGKEPKLDRLKQ | [NH3+]CCCC[C@@H](C(=O)O)[NH3+] | 0.49 | 6.309804 | [NH3+]CCCC[C@H]([NH3+])C(=O)O | -0.125806 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF | COC(=O)N[C@@H](C(C)(C)C)C(=O)N[N@@H+](Cc1ccc(cc1)c1ccncc1)CC[C@]1(Cc2ccccc2)[C@H](O)CN(C1=O)[C@@H]1[C@H](O)Cc2c1cccc2 | 0.0004 | 9.39794 | COC(=O)N[C@H](C(=O)N[N@H+](CC[C@@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@H]1O)Cc1ccc(-c2ccncc2)cc1)C(C)(C)C | 1.853933 |
LALSLTADQMVSALLDAEPPILYSEYASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKVPLYDLLLEMLDAHRLH | Oc1ccc(cc1)[C@@H]1Oc2cccc(c2[C@H]2[C@@H]1CCC2)O | 0.00029 | 9.537602 | Oc1ccc([C@@H]2Oc3cccc(O)c3[C@@H]3CCC[C@@H]32)cc1 | 1.943467 |
ANPLYQKHIISINDLSRDDLNLVLATAAKLKANPQPELLKHKVIASCFFEASTRTRLSFETSMHRLGASVVGFSDSANTSLGKKGETLADTISVISTYVDAIVMRHPQEGAARLATEFSGNVPVLNAGDGSNQHPTQTLLDLFTIQETQGRLDNLHVAMVGDLKYGRTVHSLTQALAKFDGNRFYFIAPDALAMPQYILDMLDEKGIAWSLHSSIEEVMAEVDILYMTRVQKERLDPSEYANVKAQFVLRASDLHNAKANMKVLHPLPRVDEIATDVDKTPHAWYFQQAGNGIFARQALLALVLNRDLVL | O=C(CP(=O)(O)O)N[C@H](C(=O)N)CC(=O)O | 2 | 5.69897 | NC(=O)[C@H](CC(=O)O)NC(=O)CP(=O)(O)O | -0.517399 |
SVKLAGNSSLCPVSGWAIYSKDNSVRIGSKGDVFVIREPFISCSPLECRTFFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSASACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNILRTQESECACVNGSCFTVMTDGPNNGQASYKIFRIEKGKIVKSVEMNAPNYHYEECSCYPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDKTGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWTGTDNNFSIKQDIVGINEWSGYSGSFVQHPELTGLDCIRPCFWVELIRGRPKENTIWTSGSSISFCGVNSDTVGWSWPDGAELPFTID | CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CC | 0.41 | 6.387216 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H]([NH3+])[C@H]1NC(C)=O | -0.076179 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTISLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKE | NC(=N)c1ccccc1 | 180 | 3.744728 | N=C(N)c1ccccc1 | -1.770223 |
RYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAV | [NH3+]C[C@H]1[NH2+][C@@H](C)[C@H]([C@H]([C@@H]1O)O)O | 0.0163 | 7.787812 | C[C@@H]1[NH2+][C@H](C[NH3+])[C@@H](O)[C@H](O)[C@@H]1O | 0.821714 |
ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPPYTDGAKLVEPEWFKWSQQKRNEEAKKLLAEAGFTADKPLTFDLLYNTSDLHKKLAIAVASIWKKNLGVNVNLENQEWKTFLDTRHQGTFDVARAGWCADYNEPTSFLNTMLSDSSNNTAHYKSPAFDKLIADTLKVADDTQRSELYAKAEQQLDKDSAIVPVYYYVNARLVKPWVGGYTGKDPLDNIYVKNLYIIKH | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])[NH3+] | 2.9 | 5.537602 | [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O | -0.620849 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | Oc1cc(O)c(cc1C(=O)N(Cc1cccs1)C)c1n[nH]c(=O)n1c1ccccc1C | 0.0055 | 8.259637 | Cc1ccccc1-n1c(-c2cc(C(=O)N(C)Cc3cccs3)c(O)cc2O)n[nH]c1=O | 1.124191 |
RNIVGCRIQHGWKEGNGPVTQWKGTVLDQVPVNPSLYLIKYDGFDCVYGLELNKDERVSALEVLPDRVALADTMIGKAVEHMFETEDGSKDEWRGMVLARAPVMNTWFYITYEKDPVLYMYQLLDDYKEGDLRIMPSLVGKQVEYAKKRTGMVIHQVEAKPSVYFIKFDDDFHIYVYDLVKTSAENLYFQ | COc1cc2c(cc1OCCC[NH+]1CCCC1)NC(=N)C12CCC1 | 0.18 | 6.744728 | COc1cc2c(cc1OCCC[NH+]1CCCC1)NC(=N)C21CCC1 | 0.153014 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | C[NH2+][C@H]1CO[C@H]2[C@@H]1[C@H](CO2)OC(=O)N[C@H]([C@@H](CN(S(=O)(=O)c1ccc(cc1)N)CC(C)C)O)Cc1ccccc1 | 0.00001 | 11.004365 | C[NH2+][C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)[C@H]12 | 2.883778 |
MLVKGNEILLKAHKEGYGVGAFNFVNFEMLNAIFEAGNEENSPLFIQASEGAIKYMGIDMAVGMVKIMCERYPHIPVALHLDHGTTFESCEKAVKAGFTSVMIDASHHAFEENLELTSKVVKMAHNAGVSVEAELGRLMGIEDNISVDEKDAVLVNPKEAEQFVKESQVDYLAPAIGTSHGAFKFKGEPKLDFERLQEVKRLTNIPLVLHGASAIPDNVRKSYLDAGGDLKGSKGVPFEFLQESVKGGINKVNTDTDLRIAFIAEVRKVANEDKSQFDLRKFFSPAQLALKNVVKERMKLLGSANKI | ON(C(=O)COP(=O)(O)O)CCCCOP(=O)(O)O | 5.5 | 5.259637 | O=C(COP(=O)(O)O)N(O)CCCCOP(=O)(O)O | -0.799046 |
YKSITIATEGSYAPYNFKDAGGKLIGFDIDLGNDLCKRMNIECKFVEQAWDGIIPSLTAGRYDAIMAAMGIQPAREKVIAFSRPYLLTPMTFLTTADSPLLKTQVAIENLPLDNITPEQKAELDKFTKIFEGVKFGVQAGTSHEAFMKQMMPSVQISTYDTIDNVVMDLKAGRIDASLASVSFLKPLTDKPDNKDLKMFGPRMTGGLFGKGVGVGIRKEDADLKALFDKAIDAAIADGTVQKLSQQWFGYDASP | NC(=N)NCCC[C@H]([N@@H+]1[C@H](O)CC[C@@H]1C(=O)O)C(=O)O | 0.5 | 6.30103 | N=C(N)NCCC[C@@H](C(=O)O)[N@@H+]1[C@H](O)CC[C@@H]1C(=O)O | -0.131431 |
SNKKMINGGTVNNWICINFSRQVQDNLARTFCQELAQMCYVSGMAFNPEPVLPPVSARPEQVEKVLKTRYHDATSKLSQGKEIDLLIVILPDNNGSLYGDLKRICETELGIVSQCCLTKHVFKMSKQYMANVALKINVKVGGRNTVL | O=C1CCN(C(=O)N1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O | 980 | 3.008774 | O=C1CCN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1 | -2.242027 |
VKFQVGDLVWSKVGTYPWWPCMVSSDPQLEVHTKINTRGAREYHVQFFSNQPERAWVHEKRVREYKGHKQYEELLAEQKIRKPRPQRERAQWDIGIAHAEKALKMTREERIEQYTFIYID | [NH3+]Cc1cc(C)c(c(c1)C)c1ncn(c1c1ccnc2c1ccc(c2)F)C | 0.17 | 6.769551 | Cc1cc(C[NH3+])cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12 | 0.168928 |
VPSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAPTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGGDGVNTVNLSTMAAIVVAAAGVPVVKHGNRAASLSGGADTLEALGVRIDLGPDLVARSLAEVGIGFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGLSSRAEWLPAWEEGLRRASAAIDTGAAEQLLARWVRFGRQI | Fc1ccc(c(c1)N)C(=O)O | 380 | 3.420216 | Nc1cc(F)ccc1C(=O)O | -1.97826 |
GLTLLEKTLKERLNLKDAIIVSGDSDQSPWVKKEMGRAAVACMKKRFSGKNIVAVTGGTTIEAVAEMMTPDSKNRELLFVPARGGLGEDVKNQANTICAHMAEKASGTYRLLFVPGQLSQGAYSSIIEEPSVKEVLNTIKSASMLVHGIGEAKTMAQRRNTPLEDLKKIDDNDAVTEAFGYYFNADGEVVHKVHSVGMQLDDIDAIPDIIAVAGGSSKAEAIEAYFKKPRNTVLVTDEGAAKKLLRDE | OC[C@@]1(O)O[C@@H]([C@H]([C@@H]1O)O)COP(=O)(O)O | 94.339996 | 4.025304 | O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O | -1.590351 |
DYDLKFGMNAGTSSNEYKAAEMFAKEVKEKSQGKIEISLYPSSQLGDDRAMLKQLKDGSLDFTFAESARFQLFYPEAAVFALPYVISNYNVAQKALFDTEFGKDLIKKMDKDLGVTLLSQAYNGTRQTTSNRAINSIADMKGLKLRVPNAATNLAYAKYVGASPTPMAFSEVYLALQTNAVDGQENPLAAVQAQKFYEVQKFLAMTNHILNDQLYLVSNETYKELPEDLQKVVKDAAENAAKYHTKLFVDGEKDLVTFFEKQGVKITHPDLVPFKESMKPYYAEFVKQTGQKGESALKQIEAINP | OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O | 20 | 4.69897 | CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -1.158478 |
PRYLKGWLKDVVQLSLRRPSFRASRQRPIISLNERILEFNKRNITAIIAEYKRKSPSGLDVERDPIEYSKFMERYAVGLSILTEEKYFNGSYETLRKIASSVSIPILMKDFIVKESQIDDAYNLGADTVLLIVKILTERELESLLEYARSYGMEPLIEINDENDLDIALRIGARFIGINSRDLETLEINKENQRKLISMIPSNVVKVAESGISERNEIEELRKLGVNAFLIGSSLMRNPEKIKEFIL | O[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)CNc1ccccc1C(=O)O | 0.014 | 7.853872 | O=C(O)c1ccccc1NC[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O | 0.864063 |
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNKFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFDSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA | OC(=O)CC[C@@H](C(=O)O)CP(=O)(O)O | 0.00037 | 9.431798 | O=C(O)CC[C@H](CP(=O)(O)O)C(=O)O | 1.875638 |
MDVVIAVGAPLTGPNAAFGAQIQKGAEQAAKDINAAGGINGEQIKIVLGDDVSDPKQGISVANKFVADGVKFVVGHFNSGVSIPASEVYAENGILEITPAATNPVFTERGLWNTFRTCGRDDQQGGIAGKYLADHFKDAKVAIIHDKTPYGQGLADETKKAANAAGVTEVMYEGVNVGDKDFSALISKMKEAGVSIIYWGGLHTEAGLIIRQAADQGLKAKLVSGDGIVSNELASIAGDAVEGTLNTFGPDPTLRPENKELVEKFKAAGFNPEAYTLYSYAAMQAIAGAAKAAGSVEPEKVAEALKKGSFPTALGEISFDEKGDPKLPGYVMYEWKKGPDGKFTYIQQ | [NH3+]CCCC(=O)O | 2.4 | 5.619789 | [NH3+]CCCC(=O)O | -0.56816 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNAGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | CCCCN(C(=O)c1cc(c(cc1O)O)c1n[nH]c(=O)n1c1ccccc1F)C | 0.013 | 7.886056 | CCCCN(C)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O | 0.884696 |
RRALRLGVNGLPNSLEPVNAISNVGPRIVNQIFDTLIARDFFAKGAPGNAIDLVPALAESWERIDEKSVRFKLRQKVMFHDGVELTADDVAYTFSSERLWGPEAIKKIPLGKSYSLDFDEPVVEDKYTVTLRTKTPSYLIETFVASWMSRIVPKEYYKKLGAVDFGNKPVGTGPYKFVEFVAGDRVVLEANDAYWGPKPTASKITYQIVAEPATRVAGLISGEYDIITTLTPDDIQLINSYPDLETRGTLIENFHMFTFNMNQEVFKDKKLRRALALAVNRPIMVEALWKKQASIPAGFNFPNYGETFDPKRKAMEYNVEEAKRLVKESGYDGTPITYHTMGNYYANAMPALMMMIEMWKQIGVNVVMKTYAPGSFPPDNQTWMRNWSNGQWMTDAYATIVPEFGPNGQVQKRWGWKAPAEFNELCQKVTVLPNGKERFDAYNRMRDIFEEEAPAVILYQPYDVYAARKDVHWKPVSFEMMEFRNNLSFG | CC(O[P@@](=O)(O[C@H]1[C@H](O)OC[C@@H]([C@@H]1O)O)O)C | 2.2 | 5.657578 | CC(C)O[P@](=O)(O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1O | -0.543935 |
EECRVLSIQSHVIRGYVGNRAATFPLQVLGFEIDAVNSVQFSNHTGYAHWKGQVLNSDELQELYEGLRLNNMNKYDYVLTGYTRDKSFLAMVVDIVQELKQQNPRLVYVCDPVLGDKWDGEGSMYVPEDLLPVYKEKVVPLADIITPNQFEAELLSGRKIHSQEEALRVMDMLHSMGPDTVVITSSDLPSPQGSNYLIVLGSQRRRNPAGSVVMERIRMDIRKVDAVFVGTGDLFAAMLLAWTHKHPNNLKVACEKTVSTLHHVLQRTIQCAKAQAGEGVRPSPMQLELRMVQSKRDIEDPEIVVQATVL | COCc1c(CO)cnc(c1O)C | 3 | 5.522879 | COCc1c(CO)cnc(C)c1O | -0.630287 |
AFEDRDPTQFEERHLKFLRQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEFLPYGSLREYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG | c1ccc(cc1)C[N@@H+]1CC[C@H](CC1)N1C=NC2=CN=C3C(=CC=N3)[C@H]12 | 0.0044 | 8.356547 | C1=NC2=CN=C3N=CC=C3[C@@H]2N1C1CC[NH+](Cc2ccccc2)CC1 | 1.186318 |
AFETTTPPEPPQFPAEGKINYVARDTILEFKALPSYSEPDWITEKFEKAGKLPPLKERLPEEPLVYKTGNMPDGVGVYGDTMRHVVGGRPEGWNYIAGQSQGWGGIDIALSECLTRTAPLFQVDAKDTEPLPNLAKSWEWSEDGHTLTMHLVKGAKWSDGEAFNADDVMFYWEDAVVDPNVSPLGGGASPEAFGEGTTLKKIDDYTVEWTFKAAFPKQYLYTMAYPSFCPGPSHILKPQHPKYSKNTYNQFKNAFPPEYMNMPVMGAWVPVSYRPDDLIVLRRNPYYWKVDEKGQQLPYLNEVHYKLSTWADRDVQAVAGSGDFSNLEQPENFVASLKRAADPNAPARLAFGPRLIGYNLQMNFSANGWGNPDERGQAIRELNRNEVFRQAVTSALDRKAIGDSLVKGPFTAIYPGGISSGTSFYDRASTVYYPFNLEGAKAALASIGLKDTDGDGFLNFPKETLGGRNVEITLLVNNGYATDKSLAEGLVGQMAKLGLRVVIHSLDSNQRDAAHYGGQFDWLVRRNSTELSSVVQNTEQLAPVGPRTSWNHRSPEGKELDLMPFEKEMADIVRKFISSQDNAERADLMKQYQKVYTQNLYTIGLTEYPGALIVNKRFSNVPQGTPIFMFNWAEDAIIRERLWVAADKQGKYELFPQQLPGKPGEGGPINHH | OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O | 0.072 | 7.142667 | OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O | 0.408125 |
LNDDATFWRNARHHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSEMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLLLGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDLGLSLLGQAIERAL | CC[C@@](P(=O)(O)O)(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)C | 4,900 | 2.309804 | CC[C@](C)(/N=C/c1c(COP(=O)(O)O)cnc(C)c1O)P(=O)(O)O | -2.690122 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | OC(=O)c1cc(Oc2cccc(c2)c2ncc[nH]2)nc(c1)Oc1cc(ccc1O)C(=N)N | 1.4 | 5.853872 | N=C(N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(-c4ncc[nH]4)c3)n2)c1 | -0.418095 |
VDRGLASANVDFAFSLYKQLVLKAPDKNVIFSPVSISTALAFLSLGAHNTTLTEILKGLKFNLTETSEAEIHQSFQHLLRTLNQSSDELQLSMGNAMFVKEQLSLLDRFTEDAKRLYGSEAFATDFQDSAAAKKLINDYVKNGTRGKITDLIKDLDSQTMMVLVNYIFFKAKWEMPFDPQDTHQSRFYLSKKKWVMVPMMSLHHLTIPYFRDEELSCTVVQLNYTGNASVFFILPDQDKMEEVEAMLSRETLARWGDSLEFREIGELYLPKFSISRDYNLNDILLQLGIEEAFTSKADLSGITGARNLAVSQVVHKAVLDVFEEGTEASAATAVKITLL | OCC(=O)[C@H]1CC[C@@H]2[C@]1(C=O)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C | 41.599998 | 4.380907 | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12 | -1.362382 |
KFQCGQKTLIIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKEEN | NC(=N)Nc1ncc(c2c1cc(cc2)S(=O)(=O)N1CCC[C@@H]1C(=O)O)Cl | 0.0099 | 8.004365 | N=C(N)Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)O)cc12 | 0.960541 |
IPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTFA | COc1ccc2c(c1)occ2CC(=O)O | 500 | 3.30103 | COc1ccc2c(CC(=O)O)coc2c1 | -2.054668 |
NQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLP | F[C@@H]1C[NH2+]CC[C@H]1NC(=O)c1cccc(c1)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl | 0.182 | 6.739929 | Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)N[C@@H]3CC[NH2+]C[C@H]3F)c2)s1 | 0.149938 |
ESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKEIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGLAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | CN(c1ccc(c(c1)C(=O)c1ccc(cc1)C(=O)N[C@@H]1CCC[NH2+]C[C@H]1NC(=O)c1ccncc1)O)C | 0.017 | 7.769551 | CN(C)c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1 | 0.810007 |
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP | Oc1ccc(cc1)/C=C/c1cccc(c1)C(=O)O | 1.8 | 5.744728 | O=C(O)c1cccc(/C=C/c2ccc(O)cc2)c1 | -0.488065 |
NKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLRNAVNLAVLKLNEQGLLDKLKNKWWYDKGECG | CC(Oc1ccc(cc1)[C@H]1C=CCN2C1=NS(=O)(=O)CC2)C | 0.082 | 7.086186 | CC(C)Oc1ccc([C@H]2C=CCN3CCS(=O)(=O)N=C23)cc1 | 0.371916 |
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRCDRKFRVKIRGIDIPVLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCLYYVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNHPIAAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSASSQVISQLKQKLENLQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHIERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLV | OCC1(CCl)CN(C1)c1nc(nc(n1)c1cnc(cc1C(F)(F)F)N)N1CCOCC1 | 0.873 | 6.058986 | Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CC(CO)(CCl)C3)n2)cn1 | -0.2866 |
GPLGSMSQSNRELVVDFLSYKLSQKGYSWSQMAAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYG | CCCN(C(=O)c1cccc(c1)C#Cc1ccc(cc1F)F)C(=O)N[C@H](C(=O)O)CSCc1ccc(cc1)Br | 4 | 5.39794 | CCCN(C(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)O)C(=O)c1cccc(C#Cc2ccc(F)cc2F)c1 | -0.710383 |
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGD | COC(=O)c1c(OCCCCNC(=O)[C@H](Cc2ccc(cc2)OC(C(=O)O)C(=O)O)NC(=O)OC(C)(C)C)cccc1O | 3.2 | 5.49485 | COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)OC(C)(C)C | -0.648256 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | CC(=O)N1[C@@H](C)C[C@H](c2c1ccc(c2)c1ccc(cc1)C[NH+]1CCCCC1)Nc1ccccc1 | 0.0064 | 8.19382 | CC(=O)N1c2ccc(-c3ccc(C[NH+]4CCCCC4)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C | 1.081997 |
TIHEFKKSAKTTLIKIDPALKIKTKKVNTADQCANRCTRNKGLPFTCKAFVFDKARKQCLWFPFNSMSSGVKKEFGHEFDLYENKDYIRNCIIGKGRSYKGTVSITKSGIKCQPWSSMIPHEHSFLPSSYRGKDLQENYCRNPRGEEGGPWCFTSNPEVRYEVCDIPQCSEVE | OCC[N@@H+]1CC[N@@H+](CC1)CCCS(=O)(=O)O | 7,000 | 2.154902 | O=S(=O)(O)CCC[NH+]1CC[NH+](CCO)CC1 | -2.789426 |
GSMKIDVVTIFPEYLQPVRQSLPGKAIDAGLVDVAVHDLRRWTHDVHKSVDDSPYGGGPGMVMKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWSTEDHLVIACGRYEGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVIIEAVLRLVPGVLGNASLLEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQSRQRTIERRPDLL | N#CC1=C(N)N=N[C@@H]1c1ccc2=CCN=c2c1 | 5 | 5.30103 | N#CC1=C(N)N=N[C@@H]1c1ccc2c(c1)=NCC=2 | -0.77251 |
PIDFLKKEELKNIDLSQMSKKERYKIWKRIPKCELHCHLDLCFSADFFVSCIRKYNLQPNLSDEEVLDYYLFAKGGKSLGEFVEKAIKVADIFHDYEVIEDLAKHAVFNKYKEGVVLMEFRYSPTFVAFKYNLDIELIHQAIVKGIKEVVELLDHKIHVALMCIGDTGHEAANIKASADFCLKHKADFVGFDHGGHEVDLKEYKEIFDYVRESGVPLSVHAGEDVTLPNLNTLYSAIQVLKVERIGHGIRVAESQELIDMVKEKNILLEVCPISNVLLKNAKSMDTHPIRQLYDAGVKVSVNSDDPGMFLTNINDDYEELYTHLNFTLEDFMKMNEWALEKSFMDSNIKDKIKNLYF | CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1N=CNC[C@H]2O | 0.02 | 7.69897 | CSC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C@@H]1O | 0.764759 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF | O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)C[N@@H+]1CC[N@H+](C[C@H]1C(=O)NC(C)(C)C)Cc1ccc2c(c1)OCO2 | 0.044 | 7.356547 | CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2ccc3c(c2)OCO3)CC[N@H+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 0.545239 |
NGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYSEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLP | OC[C@H]([C@@H](CO)O)[NH2+]CC1=c2nc[nH]c(=O)c2=NC1 | 0.000009 | 11.065501 | O=c1[nH]cnc2c1=NCC=2C[NH2+][C@H](CO)[C@H](O)CO | 2.922971 |
LLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGVGSAGCAVCFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMYYPNKIIPSRLEDYSKANAAVVEMELATLMVIGTLRKVKTGGILIVDGCPFKWDEGDFDNNLVPHQLENMIKIALGACAKLATKYA | C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O | 0.0299 | 7.524329 | C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 | 0.6528 |
GLKIGAWVGTQPSESAIKSFQELQGRKLDIVHQFINWSTDFSWVRPYADAVYNNGSILMITWEPWEYNTVDIKNGKADAYITRMAQDMKAYGKEIWLRPLHEANGDWYPWAIGYSSRVNTNETYIAAFRHIVDIFRANGATNVKWVFNVNCDNVGNGTSYLGHYPGDNYVDYTSIDGYNWGTTQSWGSQWQSFDQVFSRAYQALASINKPIIIAEFASAEIGGNKARWITEAYNSIRTSYNKVIAAVWFHENKETDWRINSSPEALAAYREAIGAL | OC[C@H]1C[NH2+]C[C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O | 1 | 6 | OC[C@H]1O[C@@H](O[C@@H]2C[NH2+]C[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -0.324415 |
SLYKKAGFYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL | Clc1nc2-c(c([nH]1)N[C@@]1(C=C1)c1ccc(cc1)C(F)(F)F)cnn2 | 0.0143 | 7.844664 | FC(F)(F)c1ccc(C2(Nc3[nH]c(Cl)nc4nncc3-4)C=C2)cc1 | 0.85816 |
MQLSHRPAETGDLETVAGFPQDRDELFYCYPKAIWPFSVAQLAAAIAERRGSTVAVHDGQVLGFANFYQWQHGDFCALGNMMVAPAARGLGVARYLIGVMENLAREQYKARLMKISCFNANAAGLLLYTQLGYQPRAIAERHDPDGRRVALIQMDKPLE | CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)N | 49.299999 | 4.307153 | CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21 | -1.409663 |
EITCQENLPFTCGNTDALNSSSFSSDFIFGVASSAYQIEGTIGRGLNIWDGFTHRYPNKSGPDHGNGDTTCDSFSYWQKDIDVLDELNATGYRFSIAWSRIIPRGKRSRGVNEKGIDYYHGLISGLIKKGITPFVTLFHWDLPQTLQDEYEGFLDPQIIDDFKDYADLCFEEFGDSVKYWLTINQLYSVPTRGYGSALDAPGRCSPTVDPSCYAGNSSTEPYIVAHHQLLAHAKVVDLYRKNYTHQGGKIGPTMITRWFLPYNDTDRHSIAATERMKEFFLGWFMGPLTNGTYPQIMIDTVGERLPSFSPEESNLVKGSYDFLGLNYYFTQYAQPSPNPVNSTNHTAMMDAGAKLTYINASGHYIGPLFEKDKADSTDNIYYYPKGIYSVMDYFKNKYYNPLIYVTENGISTPGDENRNQSMLDYTRIDYLCSHLCFLNKVIKEKDVNVKGYLAWALGDNYEFNKGFTVRFGLSYIDWNNVTDRDLKKSGQWYQSFISP | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](C2=NN=N[NH+]12)O | 700 | 3.154902 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C2=NN=N[NH+]21 | -2.148347 |
PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT | N#Cc1ccc(c(c1Cl)C)N[C@@H]1CCC[C@@]1(C)O | 0.00203 | 8.692504 | Cc1c(N[C@@H]2CCC[C@@]2(C)O)ccc(C#N)c1Cl | 1.401693 |
SHNEKLAKKKIVSIDAGRKYFSPEQLKEIIDKAKHYGYTDLHLLVGNDGLRFMLDDMSITANGKTYASDDVKRAIEKGTNDYYNDPNGNHLTESQMTDLINYAKDKGIGLIPTVNSPGHMDAILNAMKELGIQNPNFSYFGKKSARTVDLDNEQAVAFTKALIDKYAAYFAKKTEIFNIGLDEYANDATDAKGWSVLQADKYYPNEGYPVKGYEKFIAYANDLARIVKSHGLKPMAFNDGIYYNSDTSFGSFDKDIIVSMWTGGWGGYDVASSKLLAEKGHQILNTNDAWYYVLGRNADGQGWYNLDQGLNGIKNTPITSVPKTEGADIPIIGGMVAAWADTPSARYSPSRLFKLMRHFANANAEYFAADYESAEQALNEVPKDLNRYTAESVTAVKEAEKAIRSLDSNLSRAQQDTIDQAIAKLQETVNNLTLT | OC[C@H]1O/C(=N\OC(=O)Nc2ccccc2)/[C@@H]([C@H]([C@@H]1O)O)NC(=O)C | 0.0008 | 9.09691 | CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 1.660949 |
ALPQTVRIGTDTTAAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD | NC(=N)NCCC[C@@H](C(=O)O)[NH3+] | 0.8 | 6.09691 | N=C(N)NCCC[C@H]([NH3+])C(=O)O | -0.262288 |
AVKIGIIGGTGLDDPEILEGRTEKYVDTPFGKPSDALILGKIKNVDCVLLARHGRQHTIMPSKVNYQANIWALKEEGCTHVIVTTACGSLREEIQPGDIVIIDQFIDRTTMRPQSFYDGSHSCARGVCHIPMAEPFCPKTREVLIETAKKLGLRCHSKGTMVTIEGPRFSSRAESFMFRTWGADVINMTTVPEVVLAKEAGICYASIAMATDYDCWKEHEEAVSVDRVLKTLKENANKAKSLLLTTIPQIGSTEWSETLHNLKNMAQFSVLLP | CCCCn1nnc(c1)CCCSC[C@H]1C[N@H+](C[C@@H]1O)CC1=c2ncnc(c2=NC1)N | 0.0013 | 8.886057 | CCCCn1cc(CCCSC[C@H]2C[N@@H+](CC3=c4ncnc(N)c4=NC3)C[C@@H]2O)nn1 | 1.525775 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE | O=C(c1ccc(c(c1)Cl)c1ccc2c(c1)[nH]c(=O)cc2C)NCC[NH+]1CCOCC1 | 0.018 | 7.744728 | Cc1cc(=O)[nH]c2cc(-c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3Cl)ccc12 | 0.794093 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COc1cccc(c1)S(=O)(=O)N(C[C@H]([C@@H](NC(=O)c1cccc(c1C)F)Cc1ccccc1)O)Cc1cccs1 | 0.042 | 7.376751 | COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2C)c1 | 0.558191 |
DCHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGDELARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSRSASNRLKAS | OC[C@@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N[C@H](C(=O)N)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC1=NC=NC1 | 0.447 | 6.349692 | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)OP(=O)(O)O | -0.100235 |
AEFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPPFACEVKSFRFTPRVQRLNELEAMTPREAFGFEQAVREYTLQSFGEMADNFKSDYFNMPVHMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFPVKDGRRKILPEEEEYALSGWNLNNMPVLEQSVLKVPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPSHAAEQLEEVMRELAPELFESQPDLLHQLVTIMNPNVLMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQGYNFAEAVNFCT | N#Cc1cnn2c1[nH]c(C)c(c2=O)C(C)C | 0.027 | 7.568636 | Cc1[nH]c2c(C#N)cnn2c(=O)c1C(C)C | 0.681205 |
VKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASERAVRFMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLVKFDPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGLE | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1cc(n2)C(=O)O)O | 0.445 | 6.35164 | O=C(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO | -0.098986 |
GSHMGDIGQLNKDLTDLRIARLQYMIANGDDTAAANTLAKLDAFSKQQAYLATTFKSPENVKLLGELGDTISAYKLSLNKMRQGYDATRAARVSMDSSAIRADQAMDALSQEVMARPEADSVRLAQYQLISKARQQLLQVRIDVRGYIAENSSANEQAALRQLDAALADTDNLKRQLPSEDARLQQFENAVLAYRDAVRQFRDAVANITTSRAEMTVQGADIVKRSDALYQIQLER | OC(=O)C[C@@H](C(=O)O)O | 8.5 | 5.070581 | O=C(O)C[C@H](O)C(=O)O | -0.920246 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDVQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | Oc1cc2NCC(c2cc1C(=O)N1Cc2c(C1)cccc2)(C)C | 0.31 | 6.508638 | CC1(C)CNc2cc(O)c(C(=O)N3Cc4ccccc4C3)cc21 | 0.001662 |
DDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERR | CC[N@H+]1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C | 0.0028 | 8.552842 | CC[N@H+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC | 1.312158 |
HYPTDDIKIKEVKELLPPIAHLYELPISKEASGLVHRTRQEISDLVHGRDKRLLVIIGPCSIHDPKAALEYAERLLKLRKQYENELLIVMRVYFEKPRTTVGWKGLINDPHLDGTFDINFGLRQARSLLLSLNNMGMPASTEFLDMITPQYYADLISWGAIGARTTESQVHRELASGLSCPVGFKNGTDGNLKIAIDAIGAASHSHHFLSVTKAGHSAIVHTGGNPDCHVILRGGKEPNYDAEHVSEAAEQLRAAGVTDKLMIDCSHANSRKDYTRQMEVAQDIAAQLEQDGGNIMGVMVESHLVEGRQDKPEVYGKSITDACIGWGATEELLALLAGANKKRMAR | [NH3+][C@H](C(=O)O)Cc1ccccc1 | 3.3 | 5.481486 | [NH3+][C@@H](Cc1ccccc1)C(=O)O | -0.656823 |
DYFQGAMGSKPAYSFHVTADGQMQPVPFPPDALIGPGIPRHARQINTLNHGEVVCAVTISNPTRHVYTGGKGCVKVWDISHPGNKSPVSQLDCLNRDNYIRSCKLLPDGCTLIVGGEASTLSIWDLAAPTPRIKAELTSSAPACYALAISPDSKVCFSCCSDGNIAVWDLHNQTLVRQFQGHTDGASCIDISNDGTKLWTGGLDNTVRSWDLREGRQLQQHDFTSQIFSLGYCPTGEWLAVGMESSNVEVLHVNKPDKYQLHLHESCVLSLKFAYCGKWFVSTGKDNLLNAWRTPYGASIFQSKESSSVLSCDISVDDKYIVTGSGDKKATVYEVIY | CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC1=CN=C2[C@@H]1C=CC=C2)CCCNC(=N)N)CC1=CN=C2[C@@H]1C=CC=C2)[NH3+] | 0.93 | 6.031517 | CSCC[C@H]([NH3+])C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)O | -0.30421 |
VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKNIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGA | C[NH2+][C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O | 0.0078 | 8.107905 | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 1.026919 |
LDPGLQPGQFSADEAGAQLFAQSYQSSAEQVLFQSVAASWAHDTNITAENARRQEEAALLSQEFAEAWGQKAKELYEPIWQQFTDPQLRRIIGAVRTLGSANLPLAKRQQYNALLSQMSRIYSTAKVCLTATCWSLDPDLTNILASSRSYAMLLFAWEGWHNAAGIPLKPLYEDFTALSNEAYKQDGFTDTGAYWRSWYNSPTFEDDLEHLYQQLEPLYLNLHAFVRRALHRRYGDRYINLRGPIPAHLLGDMWAQSWENIYDMVVPFPDKPNLDVTSTMLQQGWQATHMFRVAEEFFTSLELSPMPPEFWEGSMLEKPADGREVVCHASAWDFYNRKDFRIKQCTRVTMDQLSTVHHEMGHIQYYLQYKDLPVSLRRGANPGFHEAIGDVLALSVSTPEHLHKIGLLDRVTNDTESDINYLLKMALEKIAFLPFGYLVDQWRWGVFSGRTPPSRYNFDWWYLRTKYQGICPPVTRNETHFDAGAKFHVPNVTPYIRYFVSFVLQFQFHEALCKEAGYEGPLHQCDIYRSTKAGAKLRKVLRAGSSRPWQEVLKDMVGLDALDAQPLLKYFQLVTQWLQEQNQQNGEVLGWPEYQWHPPLPDNYPEG | OC(=O)C[C@@H](C(=O)N[C@H]([P@@](=O)(C[C@H](C(=O)N[C@H](C(=O)N)C)C)O)Cc1ccccc1)NC(=O)C | 0.007 | 8.154902 | CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)[P@](=O)(O)C[C@@H](C)C(=O)N[C@@H](C)C(N)=O | 1.057047 |
PQITLWKRPLVTIKIGGQLKEALIDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CCC(=O)N)[NH2+]C[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)C)CCCC | 2 | 5.69897 | CCCC[C@@H](C[NH2+][C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC | -0.517399 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H](C(=O)N1CSC([C@H]1C(=O)NCc1ccccc1C)(C)C)[C@@H](NC(=O)c1cccc(c1C)O)Cc1ccccc1 | 0.000033 | 10.481486 | Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C | 2.548571 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | Clc1ccc(cc1)CN(C(=O)C1=C(O)C=C2C(=C(N=N2)Cc2ccccc2)C1)C | 1.55 | 5.809668 | CN(Cc1ccc(Cl)cc1)C(=O)C1=C(O)C=C2N=NC(Cc3ccccc3)=C2C1 | -0.446433 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPANIIGRNLLTQIGCTLNF | O[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1ccccn1)C)O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1ccccn1)C | 0.00005 | 10.30103 | CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C | 2.432884 |
ISPIFQGGSYQLNNKSIDISSLLLDKLSGESQTVVMKFKADKPNSLQALFGLSNSKAGFKNNYFSIFMRDSGEIGVEIRDAQKGINYLFSRPASLWGKHKGQAVENTLVFVSDSKDKTYTMYVNGIEVFSETVDTFLPISNINGIDKATLGAVNREGKEHYLAKGSIDEISLFNKAISDQEVSTIPLSNPFQLIFQSGDSTQANYFRIPTLYTLSSGRVLSSIDARYGGTHDSKSKINIATSYSDDNGKTWSEPIFAMKFNDYEEQLVYWPRDNKLKNSQISGSASFIDSSIVEDKKSGKTILLADVMPAGIGNNNANKADSGFKEINGHYYLKLKKNGDNDFRYTVRENGVVYNETTNKPTNYTINDKYEVLEGGKSLTVEQYSVDFDSGSLRERHNGKQVPMNVFYKDSLFKVTPTNYIAMTTSQNRGESWEQFKLLPPFLGEKHNGTYLCPGQGLALKSSNRLIFATYTSGELTYLISDDSGQTWKKSSASIPFKNATAEAQMVELRDGVIRTFFRTTTGKIAYMTSRDSGETWSKVSYIDGIQQTSYGTQVSAIKYSQLIDGKEAVILSTPNSRSGRKGGQLVVGLVNKEDDSIDWKYHYDIDLPSYGYAYSAITELPNHHIGVLFEKYDSWSRNELHLSNVVQYIDLEINDLT | OS(=O)(=O)CC[NH2+]C1CCCCC1 | 500 | 3.30103 | O=S(=O)(O)CC[NH2+]C1CCCCC1 | -2.054668 |
ETAAAKFERQHMDSSTASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | OC[C@H]1O[C@H]([C@@H]([C@@H]1CS(=O)(=O)N[C@@H]([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)n1ccc(=O)[nH]c1=O | 370 | 3.431798 | Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@@H](O)NS(=O)(=O)C[C@@H]2[C@@H](CO)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O)[C@@H](O)[C@H]1O | -1.970835 |
RSVYFCGSIRGGREDQALYARIVSRLRRYGKVLTEHVADAELEPLGEEAAGGDQFIHEQNLNWLQQADVVVAEVTQPSLGVGYELGRAVALGKPILCLFRPQSGRVLSAMIRGAADGSRFQVWDYAEGEVETMLDRYFEAYL | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2c1ccc2c(c1)cccc2)COP(=O)(O)O | 1.5 | 5.823909 | O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4ccc5ccccc5c4)ncnc32)[C@H](O)[C@@H]1O | -0.437303 |
SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCCYGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNLNTYSKKYMLYPDFLCKGELKC | COc1ccc(cc1)C(=O)O | 45 | 4.346787 | COc1ccc(C(=O)O)cc1 | -1.384255 |
RDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFNQGLKSYRDLPLRMAEFGSCHRNEPSGSLHGLMRVRGFTQDDAHIFCTEEQIRDEVNGCIRLVYDMYSTFGFEKIVVKLSTRPEKRIGSDEMWDRAEADLAVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPSRLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQVVIMNITDSQSEYVNELTQKLSNAGIRVKADLRNEKIGFKIREHTLRRVPYMLVCGDKEVESGKVAVRTRRGKDLGSMDVNEVIEKLQQEIRSRSLKQLEELEHHHHHH | Cc1nc(N)c2c(n1)cc(cc2)c1cccc(c1)S(=O)(=O)NC(=O)[C@H]([C@H](O)C)[NH3+] | 0.0172 | 7.764472 | Cc1nc(N)c2ccc(-c3cccc(S(=O)(=O)NC(=O)[C@@H]([NH3+])[C@@H](C)O)c3)cc2n1 | 0.80675 |
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRWE | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](O)C)CC(C)C)NC(=O)CNC(=O)[C@H]([C@H](CC)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)C | 68 | 4.167491 | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC | -1.499198 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | N=c1[nH]nc(s1)S(=O)(=O)N | 0.06 | 7.221849 | N=c1[nH]nc(S(N)(=O)=O)s1 | 0.458886 |
PQITLWQRPLVTVKIGGQLREALLDTGADDTIFEDINLPGKWTPKMVGGIGGFMKVRQYDQVVIEICGHKVTSPVLVGPTPLNIIGRNVLTQLGCTLNF | CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C | 0.00075 | 9.124939 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 | 1.678917 |
MNWTVDIPIDQLPSLPPLPTDLRTRLDAALAKPAAQQPTWPADQALAMRTVLESVPPVTVPSEIVRLQEQLAQVAKGEAFLLQGGDCAETFMDNTEPHIRGNVRALLQMAVVLTYGASMPVVKVARIAGQYAKPRSADIDALGLRSYRGDMINGFAPDAAAREHDPSRLVRAYANASAAMNLVRALTSSGLASLHLVHDWNREFVRTSPAGARYEALATEIDRGLRFMSACGVADRNLQTAEIYASHEALVLDYERAMLRLSDGDDGEPQLFDLSAHTVWIGERTRQIDGAHIAFAQVIANPVGVKLGPNMTPELAVEYVERLDPHNKPGRLTLVSRMGNHKVRDLLPPIVEKVQATGHQVIWQCDPMHGNTHESSTGFKTRHFDRIVDEVQGFFEVHRALGTHPGGIHVEITGENVTECLGGAQDISETDLAGRYETACDPRLNTQQSLELAFLVAEMLRD | [NH3+][C@@H](C(=O)O)Cc1ccccc1 | 93 | 4.031517 | [NH3+][C@H](Cc1ccccc1)C(=O)O | -1.586368 |
SVVEEHGQLSISNGELVNERGEQVQLKGMSSHGLQWYGQFVNYESMKWLRDDWGINVFRAAMYTSSGGYIDDPSVKEKVKEAVEAAIDLDIYVIIDWHILSDNDPNIYKEEAKDFFDEMSELYGDYPNVIYEIANEPNGSDVTWGNQIKPYAEEVIPIIRNNDPNNIIIVGTGTWSQDVHHAADNQLADPNVMYAFHFYAGTHGQNLRDQVDYALDQGAAIFVSEWGTSAATGDGGVFLDEAQVWIDFMDERNLSWANWSLTHKDESSAALMPGANPTGGWTEAELSPSGTFVREKIRES | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[NH2+]O[C@@H]2CO)[C@@H]([C@H]([C@@H]1O)O)O | 50 | 4.30103 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[NH2+]O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | -1.413589 |
HCPIKSRKGDVLHMHYTGKLEDGTEFDSSLPQNQPFVFSLGTGQVIKGWDQGLLGMCEGEKRKLVIPSELGYGERGAPPKIPGGATLVFEVELLKIERRTEL | CCC[C@@H]1C[C@H](C)C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)[C@H](C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](C[C@@H]1O)O)C)/C(=C/[C@@H]1CC[C@H]([C@@H](C1)OC)O)/C)CCCC2)O | 0.055 | 7.259637 | CCC[C@@H]1C[C@H](C)C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)[C@@H](O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)[C@H](C)[C@@H](O)C[C@@H]1O | 0.483112 |
QQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEV | O[C@@H]1[C@@H](O)C[N@@H+]2[C@@H]([C@H]1O)[C@@H](O)CC2 | 59 | 4.229148 | O[C@H]1C[N@H+]2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O | -1.459671 |
MDFECQFVCELKELAPVPALLIRTQTTMSELGSLFEAGYHDILQLLAGQGKSPSGPPFARYFGMSAGTFEVEFGFPVEGGVEGSGRVVTGLTPSGKAASSLYIGPYGEIEAVYDALMKWVDDNGFDLSGEAYEIYLDNPAETAPDQLRTRVSLMLHES | CCOC(=O)c1ccccc1C1c2cc(C)c(cc2Oc2c1cc(C)c(c2)NCC)NCC | 0.78 | 6.107905 | CCNc1cc2c(cc1C)C(c1ccccc1C(=O)OCC)c1cc(C)c(NCC)cc1O2 | -0.255239 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@@H](NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(cc1)C(=O)C)Cc1ccccc1)O)CC(C)C | 0.000004 | 11.39794 | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(C(C)=O)cc3)C(=O)O2)cc1 | 3.13609 |
MEKAAVNEDGLVIPLIDFSKFLEGDETLKLETAKAILHGFQTAGFIYLKNIPIQPDFREHVFNTSAKFFKLPKEKKLEVGWTTPEANRGYSAPGREKVTQLTDPAEIEKAPDIKESYEIGREDEPGHPNPWPAEQDDLVGFKSTMNNFFDQCKALHIEVMRAIAVGMGIDANYFDSFVDVGDNILRLLHYPAVKSEVFKINPGQVRAGEHTDYGSITLLFQDSRGGLQVKSPNGQFIDATPIENTVVVNAGDLLARWSNDTIKSTVHRVVEPPKQEDVHPPRYSIAYFCNPNHKSYIEAIPGTYAAESERKYEGINSGKYLVQRLAATY | OC(=O)CCC(=O)C(=O)O | 34.400002 | 4.463441 | O=C(O)CCC(=O)C(=O)O | -1.30947 |
DLVFSSWGGTTQDAQKAAWAEKFMVETGINVLQDGPTDYGKLKAMVEANGVTWDVVDVEGDYAAQAGPKGLLEKLDFSVIDKTKLDPRFVTDYSVGSFYYSFVIGCNVDSVSACPKSWADLFDTAKFPGKRTFYKWSAPGVIEAALLADGVTADKLYPLDLDRAFKKLDTIKSDIIWWSGGAQSQQLIASAEAPFGSVWNGRMTALEQSGVKVETSWAQNITAADSLVVPKGTKNKDAAMKFIALATSAQAQADMATATGYAPVNIESAKLMDPKIAKSLPDQQTESQVNADMNYWAQHRDEIGERWYAWQAK | [NH3+]CCCC(=O)O | 9 | 5.045757 | [NH3+]CCCC(=O)O | -0.93616 |
SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCCYGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNLNTYSKKYMLYPDFLCKGELKC | OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@H+]2C | 0.021 | 7.677781 | C[N@@H+]1[C@H]2CC[C@@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2 | 0.751175 |
MTIEELKTRLHTEQSVCKTETGIDQQKANDVIEGNIDVEDKKVQLYCECILKNFNILDKNNVFKPQGIKAVMELLIDENSVKQLVSDCSTISEENPHLKASKLVQCVSKYKTMKSVDFL | [NH3+]CC[C@H](CCCC(=C)C)C | 0.09 | 7.045757 | C=C(C)CCC[C@H](C)CC[NH3+] | 0.345998 |
VGTTAVMVAAARAAETDRPDALIRDPYAKLLVTNTGAGALWEAMDAEAAAMVEHMRSYQAVRTNFFDTYFNNAVIDGIRQFVILASGLDSRAYRLDWPTGTTVYEIDQPKVLAYKSTTLAEHGVTPTADRREVPIDLRQDWPPALRSAGFDPSARTAWLAEGLLMYLPATAQDGLFTEIGGLSAVGSRIAVETSPLHGDEWREQMQLRFRRVSDALIYHDENRAVVADWLNRHGWRATAQSAPDEMRRVGRWGDGVPMADDKDAFAEFVTAHRL | O[C@@H]1CO[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 2.1 | 5.677781 | Nc1ncnc2c1ncn2[C@@H]1OC[C@@H](O)[C@H]1O | -0.530983 |
GAYVLDDSDGLGREFDGIGAVSGGGATSRLLVNYPEPYRSEILDYLFKPNFGASLHILKVEIGGDGQTTDGTEPSHMHYELDENYFRGYEWWLMKEAKKRNPDIILMGLPWSFPGWLGKGFSWPYVNLQLTAYYVVRWILGAKHYHDLDIDYIGIWNERPFDANYIKELRKMLDYQGLQRVRIIASDNLWEPISSSLLLDQELWKVVDVIGAHYPGTYTVWNAKMSGKKLWSSEDFSTINSNVGAGCWSRILNQNYINGNMTSTIAWNLVASYYEELPYGRSGLMTAQEPWSGHYVVASPIWVSAHTTQFTQPGWYYLKTVGHLEKGGSYVALTDGLGNLTIIIETMSHQHSMCIRPYLPYYNVSHQLATFTLKGSLREIQELQVWYTKLGQRLHFKQLDTLWLLDGSGSFTLELEEDEIFTLTTLTTGRKGSYPPPPSSKPFPTNYKDDFNVEYPLFSEAPNFADQTGVFEYYMNNEDREHRFTLRQVLNQRPITWAADASSTISVIGDHHWTNMTVQCDVYIETPRSGGVFIAGRVNKGGILIRSATGVFFWIFANGSYRVTADLGGWITYASGHADVTAKRWYTLTLGIKGYFAFGMLNGTILWKNVRVKYPGHGWAAIGTHTFEFAQFDNFRVEAAR | OC[C@H]1C[NH2+]C[C@H]([C@H]1O)O | 0.38 | 6.420217 | OC[C@H]1C[NH2+]C[C@@H](O)[C@H]1O | -0.055023 |
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.