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 |
|---|---|---|---|---|---|
EKYKNILEKLEWYKNKSSEKYEFGIYEIDKREVFITTKYSYGFVNNKPLLPGHILLTTLKKKKHYNDLDIEEIIDINLLCNFMCYIMGNLFNTTDFSIAIQDGKEAGQTVDHVHIHIIPRKINDIRSIEQMEEEANLIKSYINEKFS | OC[C@@H](C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C(C)C)C(=O)N([C@H](C(=O)N[C@H](C(=O)N2[C@](C(=O)N1C)(O2)[C@@H](c1cn(c2c1cccc2)C([C@H]1OC1)(C)C)O)[C@@H](C=C(C)C)C)CC(C)C)C)[C@@H](c1ccccc1)OC)C | 0.004 | 8.39794 | CO[C@H](c1ccccc1)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@]2([C@H](O)c3cn(C(C)(C)[C@@H]4CO4)c4ccccc34)ON2C(=O)[C@H]([C@H](C)C=C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 1.212854 |
GTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYF | [NH3+]CCCC[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+])CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)[NH3+] | 0.91 | 6.040958 | C[C@@H](O)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)O | -0.298157 |
GSQKYEKLEKIGEGTYGTVFKAKNRETHEIVALKRVPSSALREICLLKELKHKNIVRLHDVLHKLTLVFEFCDQDLKKYFDSCNGDLDPEIVKSFLFQLLKGLGFCHSRNVLHRDLKPQNLLINRNGELKLADFGLARAFGIPVRSAEVVTLWYRPPDVLFGAKLYSTSIDMWSAGCIFAELANAGRPLFPGNDVDDQLKRIFRLLGTPTEEQWPSMTKLPDYKPYPMYPATTSLVNVVPKLNATGRDLLQNLLKCNPVQRISAEEALQHPYFSDF | NS(=O)(=O)c1scc(c1)c1nc2c(s1)cccc2 | 0.551 | 6.258848 | NS(=O)(=O)c1cc(-c2nc3ccccc3s2)cs1 | -0.158473 |
SGNFCPLCDKCYDDDDYESKMMQCGKCDRWVHSKCENLSDEMYEILSNLPESVAYTCVNCTERHPAEWRLALEKELQISLKQVLTALLNSRTTSHLLRYRQQPLDLEGVKRKMDQGNYTSVLEFSDDIVKIIQAAINSDGGQPEIKKANSMVKSFFIRQMERVFPWFSVKKSRFWE | [NH3+]CCCC[C@@H](C(=O)O)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]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[NH+](C)C)CCC(=O)N)C)CCCNC(=N)N | 6.9 | 5.161151 | C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH+](C)C)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)O)[C@@H](C)O)[C@@H](C)O | -0.862183 |
GRATNGQFVTKTAKVLRYKFVRWDALLIIQFIDNIGVMENPTFYRNKSIELRSADFLSPMLNNTYIVPLNGGVRVESPTIPVQLEVILENNSSFIQVGFVRLTVKNGNPHMIIQCNPVPGNIKMIKIKSVMLFTCLIG | OC[C@H]([C@H]([C@@H]1O[C@](O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O | 3,640 | 2.438899 | CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -2.607362 |
SMKIDVVTIFPEYLQPVRQSLPGKAIDAGLVDVAVHDLRRWTHDVHKSVDDSPYGGGPGMVMKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWSTEDHLVIACGRYEGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVIIEAVLRLVPGVLSLLEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQSRQRTIERRPDLL | COc1ccc(cc1)Cn1ccc2c1cc(cc2)[C@H]1N=NC(=C1)N | 59 | 4.229148 | COc1ccc(Cn2ccc3ccc([C@@H]4C=C(N)N=N4)cc32)cc1 | -1.459671 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | O=C([C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)O)NCc1ccc(n1C)C(=N)N | 0.0062 | 8.207608 | Cn1c(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)O)ccc1C(=N)N | 1.090836 |
MPGTKRFQHVIETPEPGKWELSGYEAAVPITEKSNPLTQDLDKADAENIVRLLGQCDAEIFQEEGQSTYQRLYSESILTTMVQVAGKVQEVLKEPDGGLVVLSGGGTSGRMAFLMSVSFNQLMKGLGQKPLYTYLIAGGDRSVVASREGTEDSALHGIEELKKVAAGKKRVIVIGISVGLSAPFVAGQMDCCMNNTAVFLPVLVGFNPVSMARNDPIEDWSSTFRQVAERMQKMQEKQKAFVLNPAIGPEGLSGSSRMKGGSATKILLETLLLAAHKTVDQGIAASQRCLLEILRTFERAHQVTYSQSPKIATLMKSVSTSLEKKGHVYLVGWQTLGIIAIMDGVECIHTFGADFRDVRGFLIFTFSQEDFLTSILPSLTEIDTVVFIFTLDDNLTEVQTIVEQVKEKTNHIQALAHSTVGQTLPIPLKKLFPSIISITWPLLFFEYEGNFIQKFQRELSTKWVLNTVSTGAHVLLGKILQNHMLDLRISNSKLFWRALAMLQRFSGQSKARCIESLLRAIHFPQPLSDDIRAAPISCHVQVAHEKEQVIPIALLSLLFRCSITEAQAHLAAAPSVCEAVRSALA | Nc1ccc(cn1)S(=O)(=O)c1ccc(cc1)c1ccc(cc1)[C@@](C(F)(F)F)(O)C | 1.176 | 5.929593 | C[C@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)cc2)cc1)C(F)(F)F | -0.369552 |
GAPITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATCINGVCWTVYHGAGTRTIASPKGPVIQMYTNVDQDLVGWPAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGLFRAAVCTRGVAKAVDFIPVENLETTMR | OCC[C@@H](B(O)O)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCc1c3CN(C(=O)O2)Cc3ccc1)C(C)(C)C | 0.043 | 7.366531 | CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@@H](CCO)B(O)O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1 | 0.55164 |
TRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP | O=C([C@H]([C@@H](C(=O)N1CCC(C1)(F)F)[NH3+])[C@@H]1CC[C@H](CC1)c1ccc2n(c1)ncn2)N(C)C | 0.0048 | 8.318759 | CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2ccc3ncnn3c2)CC1)[C@H]([NH3+])C(=O)N1CCC(F)(F)C1 | 1.162092 |
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETNKFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA | OC(=O)[C@@H](N[P@@](=O)(OCc1ccc(cc1)c1ccccc1)O)CCC(=O)O | 0.168 | 6.774691 | O=C(O)CC[C@H](N[P@](=O)(O)OCc1ccc(-c2ccccc2)cc1)C(=O)O | 0.172223 |
EQNKDIQDLLDKIVFDAQHGQIWFDENRMLLMHTSILGFLRKDLYQMLGLERTKRFFIRCGYQAGMRDAEVTSKLRPNLNEAEAFMAGPQMHGIRGMVQVEVNELHLSHDLKQFYADFNWLNSFEAEVHLSEFGASDQPACWMLLGYACGYSSFVMGQTIIYQETHCVAQGDEHCRIIGKPLSEWEPDAVSDEIIALQAELN | Oc1ccccc1O | 4.12 | 5.385103 | Oc1ccccc1O | -0.718613 |
SSLNEDPEGSRITYVKGDLFACPKTDSLAHCISEDCRMGAGIAVLFKKKFGGVQELLNQQKKSGEVAVLKRDGRYIYYLITKKRASHKPTYENLQKSLEAMKSHCLKNGVTDLSMPRIGCGLDRLQWENVSAMIEEVFEATDIKITVYTL | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 119.300003 | 3.92336 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | -1.655705 |
GESARSLGKGSAPPGPVPEGSIRIYSMRFCPFAERTRLVLKAKGIRHEVININLKNKPEWFFKKNPFGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLPDDPYEKACQKMILELFSKVPSLVGSFIRSQNKEDYAGLKEEFRKEFTKLEEVLTNKKTTFFGGNSISMIDYLIWPWFERLEAMKLNECVDHTPKLKLWMAAMKEDPTVSALLTSEKDWQGFLELYLQNSPEACDYGL | CC(NS(=O)(=O)c1cc(ccc1Cl)NC(=O)C)C | 4.8 | 5.318759 | CC(=O)Nc1ccc(Cl)c(S(=O)(=O)NC(C)C)c1 | -0.761144 |
RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | OCc1ccc(cc1)n1nc(cc1NC(=O)Nc1cccc2c1cccc2)C(C)(C)C | 0.027 | 7.568636 | CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2ccc(CO)cc2)n1 | 0.681205 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | OC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)C)CC(C)C)CCCCNC(=O)C)CCCCNC(=O)C)CCCNC(=N)N)[NH3+] | 6.8 | 5.167491 | CC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(C)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]([NH3+])CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)O | -0.858119 |
MMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDENALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYVWSSKVWDWELMNDIKPIWQRPSKEVEDDEYKAFYKSFSKESDDPMAYIHFTAEGEVTFKSILFVPTSAPRYIKLYVRRVFITDDFHDMMPKYLNFVKGVVDSDDLPLNVSRETLQQHKLLKVIRKKLVRKTLDMIKKIADEKYNDTFWKEFGTNIKLGVIEDHSNRTRLAKLLRFQSSHHPSDITSLDQYVERMKEKQDKIYFMAGSSRKEAESSPFVERLLKKGYEVIYLTEPVDEYCIQALPEFDGKRFQNVAKEGVKFDESEKTKESREAIEKEFEPLLNWMKDKALKDKIEKAVVSQRLTESPCALVASQYGWSGNMERIMKAQAYQTGKDISTNYYASQKKTFEINPRHPLIKDMLRRVKEDEDDKTVSDLAVVLFETATLRSGYLLPDTKAYGDRIERMLRLSLNI | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 5 | 5.30103 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.77251 |
TLQKAIDLVTKATEEDKAKNYEEALRLYQHAVEYFLHAIKYEAHSDKAKESIRAKCVQYLDRAEKLKDYLR | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CCCNC(=N)N)CC(C)C)C)C)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CC(=O)O)CCC(=O)N)CC(C)C | 33.400002 | 4.476254 | CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O | -1.301257 |
EWQENKSWNAHFQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | O=CN1C[C@@H](CC[C@H]1C(=O)N)[NH2+]OS(=O)(=O)O | 0.009 | 8.045757 | NC(=O)[C@@H]1CC[C@@H]([NH2+]OS(=O)(=O)O)CN1C=O | 0.987077 |
NPNYCFAGKTSSISDLKEVPRKNITLIRGLGAFGEVYEGQVPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIADFGMARDIYRGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYG | Nc1ncc(cc1O[C@@H](c1c(Cl)ccc(c1Cl)F)C)c1cnn(c1)C1CC[NH2+]CC1 | 0.605 | 6.218245 | C[C@@H](Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl | -0.184503 |
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR | c1coc(c1)CNc1ncnc2c1c1ccccc1s2 | 43 | 4.366531 | c1coc(CNc2ncnc3sc4ccccc4c23)c1 | -1.371597 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFCVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDS | SCC(=O)Nc1cc(ccc1O)c1ccc(cc1F)F | 7.1 | 5.148742 | O=C(CS)Nc1cc(-c2ccc(F)cc2F)ccc1O | -0.870139 |
KPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CCC(=O)O)CCC(=O)O)CC(=O)O | 5.6 | 5.251812 | CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])CC(=O)O)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O | -0.804063 |
MLYGVTQPKHLSASMGGSVEIPFSFYYPWELATAPDVRISWRRGHFHGQSFYSTRPPSIHKDYVNRLFLNWTEGQKSGFLRISNLQKQDQSVYFCRVELDTRSSGRQQWQSIEGTKLSI | OC[C@H]([C@H]([C@@H]1O[C@](OC[C@H]2O[C@H](O[C@@H]([C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)O)C)NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)C[NH3+])C)C)[C@@H]([C@H]([C@@H]2O)O)NC(=O)C)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O | 98 | 4.008774 | CC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)C[NH3+])C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O)O[C@H](CO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@@H](O)[C@@H]1O | -1.600948 |
IKVLKGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIHADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLVGVSVVNALSQKLELVIQREGKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFWPSLETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHYE | CCNC(=O)Nc1ncc2c(c1)c(ccc2Nc1cccnc1)c1ccncc1 | 0.03 | 7.522879 | CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(Nc3cccnc3)c2cn1 | 0.65187 |
DVYAQEKQDFVQHFSQIVRVLTEDEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYK | OC(=O)[C@H]1Cc2c(N1C(=O)OCc1ccccc1)cccc2 | 50 | 4.30103 | O=C(O)[C@H]1Cc2ccccc2N1C(=O)OCc1ccccc1 | -1.413589 |
MQLSHRPAETGDLETVAGFPQDRDELFYCYPKAIWPFSVAQLAAAIAERRGSTVAVHDGQVLGFANFYQWQHGDFCALGNMMVAPAARGLGVARYLIGVMENLAREQYKARLMKISCFNANAAGLLLYTQLGYQPRAIAERHDPDGRRVALIQMDKPLE | CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)N)/c1ccco1 | 176.699997 | 3.752764 | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1 | -1.765071 |
VPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSA | CC(c1c(CC2CCCCC2)n(COCc2ccccc2)c(=O)n(c1=O)O)C | 0.45 | 6.346787 | CC(C)c1c(CC2CCCCC2)n(COCc2ccccc2)c(=O)n(O)c1=O | -0.102097 |
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS | CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc1sc(c(n1)c1ccccc1)C(=O)c1ccccc1CC(C)C | 25 | 4.60206 | CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3CC(C)C)s2)cc1 | -1.220605 |
HMTLAKVFSQKLRELGISSIYIGHERPSLQSLAIKMLLKNYGLVEERREGMLITQDHGIKLISGKGTETSRYTFRKGGKKVSIHLPEYPKMVIDLGLFEFLNEEEKEKTLLQVDLCLSVIRKFLWDGNLTVVGKADYVLGRANIVQSLSLSDEDNPVILDPYGDVVATDQILRDHNVFVIGGSFPRVKIQLRGSIIGVPDEINKILEIILRVKELDQSLEEAIISLQSKSDKISRLLHDVQLYGMEVLEEEARWLRADDKVIEIVRSRLG | OC(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+] | 33 | 4.481486 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O | -1.297902 |
ANPLYQKHIISINDLSRDDLNLVLATAAKLKANPQPELLKHKVIASCFFEASTRTRLSFETSMHRLGASVVGFSDSANTSLGKKGETLADTISVISTYVDAIVMRHPQEGAARLATEFSGNVPVLNAGDGSNQHPTQTLLDLFTIQETQGRLDNLHVAMVGDLKYGRTVHSLTQALAKFDGNRFYFIAPDALAMPQYILDMLDEKGIAWSLHSSIEEVMAEVDILYMTRVQKERLDPSEYANVKAQFVLRASDLHNAKANMKVLHPLPRVDEIATDVDKTPHAWYFQQAGNGIFARQALLALVLNRDLVL | O=C(CP(=O)(O)O)N[C@H](C(=O)O)CC(=O)O | 0.027 | 7.568636 | O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O | 0.681205 |
EIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKTLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAP | OCCn1nc(c2c1c1nc(ncc1cc2)Nc1cc(ccc1OC(F)(F)F)N1CC[NH+](CC1)C)C(=O)N | 0.002 | 8.69897 | C[NH+]1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4ccc5c(C(N)=O)nn(CCO)c5c4n3)c2)CC1 | 1.405838 |
DNNPAARLEELRTIMKKNKIDVYILINSDEHNSEIINEKDKKIVKITNYSGADGILIVTKDKPILYVNALYELQAMNELDQNLFTLRISRIDNRDEIFETISSLFNTIAFDGKNTSVVFYEKLRKALLNAYPKKKIVEKIIYNNNFDDVLNFLVLEKSLVEIYPVNNKTLYIHDRKYNGACAGEKIDKLKQSLMYDIKNVDNLLLSELDEIAYLLNLRGYDYQYSPLFYSYLLFQFDREQDFSKIVFFTTVKNLPADVKNLLEINKVIVKEYEEIVPYLRDVVIPSIPKDFKKYDISLSPYINLMIYKLFDRKNVLLQNSPVVKMKAVKNDVEIDNMKQAHILDGLALLQFFHWCEQKRKTKELFNETEMSLRHKVDYFRSTKKNFIFPSFSTISASGPNAAVIHYECTDKTNATIKPAIYLLDSGGQYLHGTTDVTRTTHFGEPTAEEKRIYTLVLKGHLRLRKVIFASYTNSSALDFIARENLFNNFMDYNHGTGHGVGLTLNVHEGGCSIGPVGGAPLKKNMVLSNEPGYYMKDKFGVRIENMQYVISKEITDTTEYLSFDDLTMYPYEKKLLDFSLLTNQEIKELNEYHTTIRNTLLPLVKQSPQEYGESVEKYLIEITEPIAI | C[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](Cc1ccccc1)[NH3+])O | 20.200001 | 4.694649 | C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(N)=O | -1.161248 |
DVSFRLSGATSSSYGVFISNLRKALPNERKLYDIPLLRSSLPGSQRYALIHLTNYADETISVAIDVTNVYIMGYRAGDTSYFFNEASATEAAKYVFKDAMRKVTLPYSGNYERLQTAAGKIRENIPLGLPALDSAITTLFYYNANSAASALMVLIQSTSEAARYKFIEQQIGKRVDKTFLPSLAIISLENSWSALSKQIQIASTNNGQFESPVVLINAQNQRVTITNVDAGKVTSDIALLLNRNNMA | OCCC(CCO)(CCO)[NH3+] | 0.00628 | 8.202041 | [NH3+]C(CCO)(CCO)CCO | 1.087267 |
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS | O=C(Nc1ccccc1)Nc1ccc(cc1)CCNc1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1 | 0.043 | 7.366531 | O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1 | 0.55164 |
PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIAPTSCSRRFYQLTKLLDSVQPIARELHQFAFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFH | O=C(C(O)(C)C)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O | 0.027 | 7.568636 | CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | 0.681205 |
GLKAAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVNRVGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVKKVSDVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGLRDVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSWLYLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDLGHLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYPYMYLAGYHCRNRNVREALQAWADTATVIQDYNYCREDEEIYKEFFEVANDVIPNLLKEAASLLEAGSQGSALQDPECFAHLLRFYDGICKWEEGSPTPVLHVGWATFLVQSLGRFEGQVRQKVRIVSVPAPVLTFQSEKMKGMKELLVATKINSSAIKLQLTAQSQVQMK | N#Cc1ccc(cc1)OCCC[N@@H+]1CC[C@H](CC1)[C@](c1ccccn1)(C1CCCC1)O | 0.302 | 6.519993 | N#Cc1ccc(OCCC[NH+]2CCC([C@](O)(c3ccccn3)C3CCCC3)CC2)cc1 | 0.008942 |
SLYKKAGFYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL | OCc1nn(c2c1c(=O)[nH]c(=O)[nH]2)[C@H](c1ccc(cc1)C(F)(F)F)C | 0.014 | 7.853872 | C[C@@H](c1ccc(C(F)(F)F)cc1)n1nc(CO)c2c(=O)[nH]c(=O)[nH]c21 | 0.864063 |
LPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHCGIASFPSYPEI | CC[C@H](NC(=O)c1cccc(c1Cl)C(F)(F)F)CO | 0.031 | 7.508638 | CC[C@@H](CO)NC(=O)c1cccc(C(F)(F)F)c1Cl | 0.642741 |
EDMPVERILEAELAVEPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)CCC(=O)N)CC(C)C)CC(C)C)CCCNC(=N)N)CC1=NC=NC1)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCCC[NH3+])[NH3+])CCCC[NH3+])C | 0.55 | 6.259637 | CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O | -0.157967 |
MQFEKVTYIAVPQKYGQKKVGVEEGPKFLEKLGFMNVLEQVAKSVNKKTITEPKTPQELGVTNARNLNEVESVNIELRDTIAKEYDVNNLLINIGGDHSIGLGTIAGVVKAMKPNARVGVVWFDAHPDMNTPENSPSGNIHGMPLACAVGLGPQRLTSIMPHYITPKDIMYVGIRSIDVGEQFEIQDKHIDHFTAEDVKRVGMKEVIEAINKKFVDYDVIHLSFDIDGIDPEFILGTGTPVPKGISLEDSLYFMSEMGKMKKLHSVDIVEYNPKIEEEITGKNVLKCISSLFGIK | O[NH2+][C@@H](/N=C/CC[C@@H](C(=O)O)[NH3+])[NH3+] | 1,570 | 2.8041 | [NH3+][C@@H](CC/C=N/[C@@H]([NH3+])[NH2+]O)C(=O)O | -2.373239 |
NPIHDRTSDYHKYLKVKQGDSDLFKLTVSDKRYIWYNPDPKERDSYECGEIVSETSDSFTFKTVDGQDRQVKKDDANQRNPIKFDGVEDMSELSYLNEPAVFHNLRVRYNQDLIYTYSGLFLVAVNPFKRIPIYTQEMVDIFKGRRRNEVAPHIFAISDVAYRSMLDDRQNQSLLITGESGAGKTENTKKVIQYLASVAGRNQANGSGVLEQQILQANPILEAFGNAKTTRNNNSSRFGKFIEIQFNSAGFISGASIQSYLLEKSRVVFQSETERNYHIFYQLLAGATAEEKKALHLAGPESFNYLNQSGCVDIKGVSDSEEFKITRQAMDIVGFSQEEQMSIFKIIAGILHLGNIKFEKGAGEGAVLKDKTALNAASTVFGVNPSVLEKALMEPRILAGRDLVAQHLNVEKSSSSRDALVKALYGRLFLWLVKKINNVLCQERKAYFIGVLDISGFEIFKVNSFEQLCINYTNEKLQQFFNHHMFKLEQEEYLKEKINWTFIDFGLDSQATIDLIDGRQPPGILALLDEQSVFPNATDNTLITKLHSHFSKKNAKYEEPRFSKTEFGVTHYAGQVMYEIQDWLEKNKDPLQQDLELCFKDSSDNVVTKLFNDPNIASRAKKGANFITVAAQYKEQLASLMATLETTNPHFVRCIIPNNKQLPAKLEDKVVLDQLRCNGVLEGIRITRKGFPNRIIYADFVKRYYLLAPNVPRDAEDSQKATDAVLKHLNIDPEQYRFGITKIFFRAGQLARIEEAREQRLESNEPPMDFDDDIPF | Clc1cc(Cl)c(c(c1)c1[nH]c(c(c1Cl)Cl)Cl)O | 126.599998 | 3.897566 | Oc1c(Cl)cc(Cl)cc1-c1[nH]c(Cl)c(Cl)c1Cl | -1.672241 |
DMKHTVEVMIPEAEIKARIAELGRQITERYKDSGSDMVLVGLLRGSFMFMADLCREVQVSHEVDFMTASSRDVKILKDLDEDIRGKDVLIVEDIIDSGNTLSKVREILSLREPKSLAICTLLDKPSRREVNVPVEFIGFSIPDEFVVGYGIDYAQRYRHLPYIGKVILL | OC[C@H](C[N@@H+](CCP(=O)(O)O)CCn1cnc2c1nc[nH]c2=O)O | 37 | 4.431798 | O=c1[nH]cnc2c1ncn2CC[N@H+](CCP(=O)(O)O)C[C@H](O)CO | -1.329756 |
EPFLIGVSGGTASGKSSVCAKIVQLLGQNQKQVVILSQDSFYRVLTSEQKAKALKGQFNFDHPDAFDNELILKTLKEITEGKTVQIPVYDFVSHSRKEETVTVYPADVVLFEGILAFYSQEVRDLFQMKLFVDTDADTRLSRRVLRDISERGRDLEQILSQYITFVKPAFEEFCLPTKKYADVIIPRGADNLVAINLIVQHIQDILN | N#N=N[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O | 0.0134 | 7.872895 | [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O | 0.876259 |
LELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKLAMENYVLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGNTRPSTGLLRHILQQVYNHSVTDPEKLNNYEPFSPEVYGETSFDLVAQMIDEIKMTDDDLFVDLGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKWYGKKHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFANMKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKGSWTGKPVSYYLHTIDRTILENYFSSLKNP | CNC(=O)C1=NCC(=C1)C(=O)c1c(Cl)cccc1Cl | 50 | 4.30103 | CNC(=O)C1=NCC(C(=O)c2c(Cl)cccc2Cl)=C1 | -1.413589 |
KSRSLPAERNPLYKDDTLDHTPLIPKCRAQVIEFPDGPATFVRLKCTNPESKVPHFLMRMAKDSSISATSMFRSAFPKATQEEEDLEMRWIRDNLNPIEDKRVAGLWVPPADALALAKDYSMTPFINALLEASST | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)CC1=NC=NC1)CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C[NH3+])CC(C)C)CO)CC(=O)O)CC(=O)N)CCC(=O)O)CCC(=O)O)Cc1ccccc1)CCC(=O)O)CC(=O)N | 3.7 | 5.431798 | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C[NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC1=NC=NC1)C(=O)O)C(C)C)C(C)C | -0.688677 |
AENLWVTVYYGVPVWKDAETTLFCASDAKAETEKHNVWATHACVPTDPNPQEIHLENVTEEFNMWKNNMVEQMHTDIISLWDQSLKPCVKLTPLCVTLQCTNVTNNRGELKNCSFNMTTELRDKKQKVYSLFYRLDVVQINEYRLINCNTSAITQACPKVSFEPIPIHYCAPAGFAILKCKDKKFNGTGPCPSVSTVQCTHGIKPVVSTQLLLNGSLAEEEVMIRSENITNNAKNILVQFNTPVQINCTRPNNNTRKSIRIGPGQAFYATGDIIGDIRQAHCNVSKATWNETLGKVVKQLRKHFGNNTIIRFANSSGGDLEVTTHSFNCGGEFFYCNTSGLFNSTWISNNDSITLPCRIKQIINMWQRIGQAMYAPPIQGVIRCVSNITGLILTRDGGSTNSTTETFRPGGGDMRDNWRSELYKYKVVKIEPLGVAPTRCKRRV | COC1=C2C(=CN=C2C(=NC1)n1cnc(n1)C)C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1 | 0.073 | 7.136677 | COC1=C2C(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)=CN=C2C(n2cnc(C)n2)=NC1 | 0.404285 |
SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL | OC[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)NCC(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccccc1)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)CCCC[NH3+])C)NC(=O)C[NH3+] | 0.3 | 6.522879 | CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)C[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O | 0.010792 |
GAMADIGSNIFYAGDATKSNYFRIPSLLALDSGTVIAAADARYGGTHDAKSKINTAFAKSTDGGKTWGQPTLPLKFDDYVAKNIDWPRDSVGKNVQIQGSASYIDPVLLEDKETHRVFLFADMMPAGIGSSNASVGSGFKEVDGKKYLKLHWKDDAAGTYDYSVRENGTIYNDTTNSATEYSVDGEYNLYKNGNAMLCKQYDYNFEGTKLLETQTDTDVNMNVFYKDADFKVFPTTYLAMKYSDDEGETWSDLQIVSTFKPEESKFLVLGPGVGKQIANGEHAGRLIVPLYSKSSAELGFMYSDDHGNNWTYVEADQNTGGATAEAQIVEMPDGSLKTYLRTGSGYIAQVMSTDGGETWSERVPLTEIATTGYGTQLSVINYSQPVDGKPAILLSAPNATNGRKNGKIWIGLISETGNSGKDKYSVDWKYCYSVDTPQMGYSYSCLTELPDGEIGLLYEKYDSWSRNELHLKNILKYERFNIDELKVQP | CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CC | 29.6 | 4.528708 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H]([NH3+])[C@H]1NC(C)=O | -1.267629 |
YSTAVLNCLKNLDLWCFDVFSLNQAADDHALRTIVFELLTRHNLISRFKIPTVFLMSFLDALETGYGKYKNPYHNQIHAADVTQTVHCFLLRTGMVHCLSEIELLAIIFAAAIHDYEHTGTTNSFHIQTKSECAIVYNDRSVLENHHISSVFRLMQDDEMNIFINLTKDEFVELRALVIEMVLATDMSCHFQQVKTMKTALQQLERIDKPKALSLLLHAADISHPTKQWLVHSRWTKALMEEFFRQGDKEAELGLPFSPLCDRTSTLVAQSQIGFIDFIVEPTFSVLTDVAEKSVPDVVSFRSTWVKRIQENKQKWKERAA | COc1ccc(cc1)Cn1c2sc3c(c2c2n(c1=O)ncn2)CC[N@H+](C3)CC1CCOCC1 | 0.027 | 7.568636 | COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)C[N@H+](CC2CCOCC2)CC4)cc1 | 0.681205 |
MLSVDDCFGMGRSAYNEGDYYHTVLWMEQVLKQLDAGEEATTTKSQVLDYLSYAVFQLGDLHRALELTRRLLSLDPSHERAGGNLRYFEQLLEE | OC(=O)CC[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC[NH2+]1 | 29.200001 | 4.534617 | O=C(O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)O | -1.263841 |
MNVRATYTVIFKNASGLPNGYDNWGWGCTLSYYGGAMIINPQEGKYGAVSLKRNSGSFRGGSLRFDMKNEGKVKILVENSEADEKFEVETISPSDEYVTYILDVDFDLPFDRIDFQDAPGNGDRIWIKNLVHSTGSADDFVDPINLEHHHHHH | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O | 80 | 4.09691 | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](CO)O[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -1.544446 |
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSESQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR | COCCCOc1cc(ccc1OC)C[C@H](C(C)C)C[C@@H]([C@H](C[C@H](C(=O)NCC(C(=O)N)(C)C)C(C)C)O)[NH3+] | 0.0006 | 9.221848 | COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC | 1.741044 |
MSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE | COc1cc(F)cc2c1nc(C)c1n2c(nc1C)c1ccncc1C | 0.0007 | 9.154902 | COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n12 | 1.698126 |
AAKVMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITSLACADLVVGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASIETLCVIAIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDEDPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVYLRVYREAKEQIRKIDRASKRKTSRVMAMKEHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVPDWLFVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLL | O[C@H](c1ccc(c(c1)O)O)C[NH2+]C(C)C | 0.0024 | 8.619789 | CC(C)[NH2+]C[C@H](O)c1ccc(O)c(O)c1 | 1.355076 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | O=C([C@@H]1C[NH2+]C[C@@]21CCCc1c2cccc1)N1CC[C@H](C[C@H]1c1ccccc1)c1ccccc1 | 0.15 | 6.823909 | O=C([C@@H]1C[NH2+]C[C@]12CCCc1ccccc12)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1 | 0.203776 |
VLARKWRPQTFADVVGQEHVLTALANGLSLGRIHHAYLFSGTRGVGKTSIARLLAKGLNCETGITATPCGVCDNCREIEQGRFVDLIEIDAASRTKVEDTRDLLDNVQYAPARGRFKVYLIDEVHMLSRHSFNALLKTLEEPPEHVKFLLATTDPQKLPVTILSRCLQFHLKALDVEQIRHQLEHILNEEHIAHEPRALQLLARAAEGSLRDALSLTDQAIASGDGQVSTQAVSAMLGT | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(O[P@](=O)(S)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 0.62 | 6.207608 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)S)[C@@H](O)[C@H]1O | -0.191322 |
PLVDMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | CC(CC(=O)NC1=NN=C2[C@@H]1CN(C2(C)C)C(=O)[C@@H]1CC[N@H+](CC1)C)C | 0.008 | 8.09691 | CC(C)CC(=O)NC1=NN=C2[C@@H]1CN(C(=O)C1CC[NH+](C)CC1)C2(C)C | 1.01987 |
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKD | O=C/C=C/c1ccc(c(c1)OC)O | 40.099998 | 4.396856 | COc1cc(/C=C/C=O)ccc1O | -1.352157 |
QTITVWSWQTGPELQDVKQIAAQWAKAHGDKVIVVDQSSNPKGFQFYATAARTGKGPDVVFGMPHDNNGVFAEEGLMAPVPSGVLNTGLYAPNTIDAIKVNGTMYSVPVSVQVAAIYYNKKLVPQPPQTWAEFVKDANAHGFMYDQANLYFDYAIIGGYGGYVFKDNNGTLDPNNIGLDTPGAVQAYTLMRDMVSKYHWMTPSTNGSIAKAEFLAGKIGMYVSGPWDTADIEKAKIDFGVTPWPTLPNGKHATPFLGVITAFVNKESKTQAADWSLVQALTSAQAQQMYFRDSQQIPALLSVQRSSAVQSSPTFKAFVEQLRYAVPMPNIPQMQAVWQAMSILQNIIAGKVSPEQGAKDFVQNIQKGIMAQGS | OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O | 1.5 | 5.823909 | OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -0.437303 |
DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYAKDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHS | NC(=O)c1ccc(c2-c3c(Cc12)scn3)OCP(=O)(O)O | 0.001 | 9 | NC(=O)c1ccc(OCP(=O)(O)O)c2c1Cc1scnc1-2 | 1.598822 |
VFDVGPRYTNLSYIGEGAYGMVCSAYDNLNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPG | O=C(NC1=NC=C2C(=NN=C2c2ccnc(c2)C)C1)NCc1ccccc1 | 0.0002 | 9.69897 | Cc1cc(C2=NN=C3CC(NC(=O)NCc4ccccc4)=NC=C32)ccn1 | 2.046916 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | Clc1cncc(n1)Nc1ccc(cc1)S(=O)(=O)N | 1.9 | 5.721246 | NS(=O)(=O)c1ccc(Nc2cncc(Cl)n2)cc1 | -0.503118 |
DNFEFIRVLGKGSFGKVMLARVKETGDLYAVKVLKKDVILQDDDVECTMTEKRILSLARNHPFLTQLFCCFQTPDRLFFVMEFVNGGDLMFHIQKSRRFDEARARFYAAEIISALMFLHDKGIIYRDLKLDNVLLDHEGHCKLADFGMCKEGICGTPDYIAPEILQEMLYGPAVDWWAMGVLLYEMLCGHAPFEAENEDDLFEAILNDEVVYPTWLHEDATGILKSFMTKNPTMRLGSLTQGGEHAILRHPFFKEIDWAQLNHRQIEPPFRPRIKSREDVSNFDPDFIKEEPVLTPIDEGHLPMINQDEFRNFEYVSP | CC(CNc1nc(cc2c1ccnc2)c1ccncc1)([NH3+])C | 0.009 | 8.045757 | CC(C)([NH3+])CNc1nc(-c2ccncc2)cc2cnccc12 | 0.987077 |
AFAHFVLIHTICHGAWIWHKLKPLLEALGHKVTALDLAASGVDPRQIEEIGSFDEYSEPLLTFLEALPPGEKVILVGESCGGLNIAIAADKYCEKIAAAVFHNSVLPDTEHCPSYVVDKLMEVFPDWKDTTYFTYTKDGKEITGLKLGFTLLRENLYTLCGPEEYELAKMLTRKGSLFQNILAKRPFFTKEGYGSIKKIYVWTDQDEIFLPEFQLWQIENYKPDKVYKVEGGDHKLQLTKTKEIAEILQEVADTYN | OCC(Cl)(Cl)Cl | 390 | 3.408935 | OCC(Cl)(Cl)Cl | -1.985492 |
FMLTPGNPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTRISQGEADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDIDGIQAIYGD | OC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(cc1)c1ccccc1 | 0.01 | 8 | O=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1 | 0.957743 |
CGRVRDFVAKLANNTHQHVFDDLRGSVSLSWVGDSTGVILVLTTFHVPLVIMTFGQSKLYRSEDYGKNFKDITDLINNTFIRTEFGMAIGPENSGKVVLTAEVSGGSRGGRIFRSSDFAKNFVQTDLPFHPLTQMMYSPQNSDYLLALSTENGLWVSKNFGGKWEEIHKAVCLAKWGSDNTIFFTTYANGSCKADLGALELWRTSDLGKSFKTIGVKIYSFGLGGRFLFASVMADKDTTRRIHVSTDQGDTWSMAQLPSVGQEQFYSILAANDDMVFMHVDEPGDTGFGTIFTSDDRGIVYSKSLDRHLYTTTGGETDFTNVTSLRGVYITSVLSEDNSIQTMITFDQGGRWTHLRKPENSECDATAKNKNECSLHIHASYSISQKLNVPMAPLSEPNAVGIVIAHGSVGDAISVMVPDVYISDDGGYSWTKMLEGPHYYTILDSGGIIVAIEHSSRPINVIKFSTDEGQCWQTYTFTRDPIYFTGLASEPGARSMNISIWGFTESLTSQWVSYTIDFKDILERNCEEKDYTIWLAHSTDPEDYEDGCILGYKEQFLRLRKSSMCQNGRDYVVTKQPSICLCSLEDFLCDFGYYRPSKCVEQPELKGHDLEFCLYGREEHLTTNGYRKIPGDKCQGGVNPVREVKDLKKKCTSNFLSP | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H]1CCC[NH2+]1)C.O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)CC(C)C)CCC(=O)O)CC(=O)N | 0.085 | 7.070581 | CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C=O)CC(N)=O.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CC(C)C)C(=O)O | 0.361912 |
DTPANCTYLDLLGTWVFQVGSSGSQRDVNCSVMGPQEKKVVVYLQKLDTAYDDLGNSGHFTIIYNQGFEIVLNDYKWFAFFKYKEEGSKVTTYCNETMTGWVHDVLGRNWACFTGKKV | [NH3+]C[C@H](Cc1ccc(cc1)c1ccc(cc1)C#N)NC(=O)[C@H]1[NH2+]C[C@H](C1)F | 0.00158 | 8.801343 | N#Cc1ccc(-c2ccc(C[C@@H](C[NH3+])NC(=O)[C@@H]3C[C@H](F)C[NH2+]3)cc2)cc1 | 1.471467 |
KWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ | CCCSc1ccc(cc1)S(=O)(=O)N | 0.000067 | 10.173925 | CCCSc1ccc(S(N)(=O)=O)cc1 | 2.3514 |
EQQLQKEEEARKVKSGIRQMRLFSQDECAKIEARIDEVVSRAEKGLYNEHTVDRAPLRNKYFFGEGYTGQERLYPPGDVDEIPEWVHQLVIQKLVEHRVIPEGFVNSAVINDYQPGGCIVSHVDPIHIFERPIVSVSFFSDSALCFGCKFQFKPIRVSEPVLSLPVRRGSVTVLSGYAADEITHCIRPQDIKERRAVIILRKTRLDAPRL | OC(=O)c1ccnc(c1)C(=O)O | 347.200012 | 3.45942 | O=C(O)c1ccnc(C(=O)O)c1 | -1.953127 |
VLLLDVTPLSLGIETMGGVMTTLIAKNTTIPTKHSQVFSTAEDNQSAVTIHVLQGERKRAADNKSLGQFNLDGINPAPRGMPQIEVTFDIDADGILHVSAKDKNSGKEQKITIKASSGLNEDEIQKMVRDAEANAEADRKFEELVQTRNQGDHLLHSTRKQVEEAGDKLPADDKTAIESALTALETALKGEDKAAIEAKMQELAQVSQKLMEI | CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N)[C@H](O)C)CCCNC(=N)N)CC1CCCCC1)CC1CCCCC1)Cc1ccc(cc1)O)[NH3+])C | 0.08 | 7.09691 | CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O | 0.378791 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | O=C1Oc2c(C31CCN(CC3)c1nc(=O)c3c([nH]1)CCCC3)cccc2 | 0.0183 | 7.737549 | O=C1Oc2ccccc2C12CCN(c1nc(=O)c3c([nH]1)CCCC3)CC2 | 0.789491 |
MQWYLVAALLTILTSSQGILTTLSQSNYDYATIPFLAELFKLSVSGFFLWKECRTSPSVRMTKEWRSVRLYVVPSVIYLIHNNVQFATLTYVDPSTYQIMGNLKIVTTGILFRLVLKRKLSNIQWMAIVLLAVGTTTSQVKGCGDSPCDSLFSAPLEGYLLGILSACLSALAGVYTEYLMKKNNDSLYWQNVQLYTFGVIFNMGWLIYGDFKAGFELGPWWQRLFNGYSITTWMVVFNLGSTGLLVSWLMKYSDNIVKVYSTSMAMLLTMVLSIYLFSVKATIQLFLGIIICIISLQMYFMPVHMLIEL | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=N)[nH]c1=O)COP(=O)(O)O | 1.45 | 5.838632 | N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.427865 |
KEDESFLQQPHYASQEQLEDLFAGLEKAYPNQAKVHFLGRSLEGRNLLALQISRNTRSRNLLTPPVKYIANMHGDETVGRQLLVYMAQYLLGNHERISDLGQLVNSTDIYLVPTMNPDGYALSQEGNCESLPNYVGRGNAANIDLNRDFPDRLEAQSRQPETAALVNWIVSKPFVLSANFHGGAVVASYPYDNSLAHNECCEESLTPDDRVFKQLAHTYSDNHPIMRKGNNCNDSFSGGITNGAHWYELSGGMQDFNYAFSNCFELTIELSCCKYPAASTLPQEWQRNKASLLQLLRQAHIGIKGLVTDASGFPIADANVYVAGLEEKPMRTSKRGEYWRLLTPGLYSVHASAFGYQTSAPQQVRVTNDNQEALRLDFKLAPV | NC(=N)NCCS[C@H](C(=O)O)CC(=O)O | 0.67 | 6.173925 | N=C(N)NCCS[C@@H](CC(=O)O)C(=O)O | -0.212915 |
EFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPPFACEVKSFRFTPRVQRLNELEAMTVREYTLQSFGEMADNFKSDYFNMPVHMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFPVKDGRRKILPEEEEYALSGWNLNNMPVLEQSVLAHINVKVPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPSHAAEQLEEVMRELAPELFESQPDLLHQLVTIMNPNVLMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQGYNFAEAVNFC | C=CC(=O)N1CCCN(CC1)c1cc(NCCC(=O)O)nc(n1)c1ccccn1 | 6.4 | 5.19382 | C=CC(=O)N1CCCN(c2cc(NCCC(=O)O)nc(-c3ccccn3)n2)CC1 | -0.84124 |
DYPSLSFQQDYVYIFSSDFQLSEELGVALINALSAKEIVPERLYVMLNDKTISFSFISKNKKSKNRVLSTEKKLNYKHISEYIVNEIEY | O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)O)C)C)C | 0.3154 | 6.501138 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | -0.003146 |
NDTSEVMLLDTGWEFSQSGTEKWMPATVPGTVHQDLISHELLPNPFYGMNEKKIQWVENEDWEYRTSFIVSEEQLNRDGIQLIFEGLDTYADVYLNGSLLLKADNMFVGYTLPVKSVLRKGENHLYIYFHSPIRQTLPQYASNGFNYPADNDHHEKHLSVFSRKAPYSYGWDWGIRMVTSGVWRPVTLRFYDIATISDYYVRQLSLTDENARLSNELIVNQIVPQKIPAEVRVNVSLNGTTVTEVKQQVTLQPGINHITLPAEVTNPVRWMPNGWGTPTLYDFSAQIACGDRIVAEQSHRIGLRTIRVVNEKDKDGESFYFEVNGIPMFAKGANYIPQDALLPNVTTERYQTLFRDMKEANMNMVRIWGGGTYENNLFYDLADENGILVWQDFMFACTPYPSDPTFLKRVEAEAVYNIRRLRNHASLAMWCGNNEILEALKYWGFEKKFTPEVYQGLMHGYDKLFRELLPSTVKEFDSDRFYVHSSPYLANWGRPESWGTGDSHNWGVWYGKKPFESLDTDLPRFMSEFGFQSFPEMKTIAAFAAPEDYQIESEVMNAHQKSSIGNSLIRTYMERDYIIPESFEDFVYVGLVLQGQGMRHGLEAHRRNRPYCMGTLYWQLNDSWPVVSWSSIDYYGNWKALHYQAKRAFAPVLINPIQQNDSLSVYLISDRLDTMEQMTLEMKVVDFDGKTLGKKIQVHSLEVPANTSKCVYRAKLDGWLTPEDCRRSFLKLILKDKSGHQVAESVHFFRKTKDLQLPPTSVSYQMKQTDGKCELTLFSSMLAKDIFIETPLQGARYSDNFFDLLPGERKKVIITSPRIKKGELPVNIKHIRETYK | OC[C@H]1N=C(NCCCC[NH3+])[C@H]([C@H]([C@@H]1O)O)O | 2.1 | 5.677781 | [NH3+]CCCCNC1=N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | -0.530983 |
DELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVE | OC(=O)c1cc(c2c(c1)n(C)cc2)N1CCCn2c(C1=O)c(CCCOc1cc(C)c(c(c1)C)Cl)c1c2c(c(cc1)Cl)c1c(C)nn(c1C)C | 0.001 | 9 | Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)cc4c2ccn4C)C3=O)cc(C)c1Cl | 1.598822 |
FNILLATDSYKVTHYKQYPPNTSKVYSYFECREYEETVFYGLQYILNKYLKGKVVTKEKIQEAKEVYREHFQDDVFNERGWNYILEKYDGHLPIEVKAVPEGSVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGIALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTEAPLIIRPDSGNPLDTVLKVLDILGKKFPVSENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKKWSIENVSFGSGGALLQKLTRDLLNCSFKCSYVVTNGLGVNVFKDPVADPNKRSKKGRLSLHRTPAGTFVTLEEGKGDLEEYGHDLLHTVFKNGKVTKSYSFDEVRKNAQLN | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CC=CC(=C1)/C=C/C(=O)NCCCCC1CCN(CC1)C(=O)c1ccccc1 | 4.5 | 5.346787 | O=C(/C=C/C1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC=C1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 | -0.743176 |
EDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINK | Clc1ccc(c(c1)Cl)Nc1ccccc1O | 14.3 | 4.844664 | Oc1ccccc1Nc1ccc(Cl)cc1Cl | -1.065076 |
ILGITSKKIENFSDWYTQVIVKSELIEYYDISGCYILRPAAYYIWECVQAFFNKEIKKLNVENSYFPLFVTKNKLEKGFSPEVAWVTKYGDSNLPEEIAIRPTSETIMYSVFPKWIRSYRDLPLKLNQWNTVVRWEFKQPTPFIRTREFLWQEGHTAHKNEEEAVKLVFDILDLYRRWYEEYLAVPIIKGIKSEGEKFGGANFTSTAEAFISENGRAIQAATSHYLGTNFAKMFKIEFEDENEVKQYVHQTSWGCTTRSIGIMIMTHGDDKGLVLPPNVSKYKVVIVPIFYTDENAIHSYCKDIEKILKNAQINCVYDDRASYSPGYKFNHWELRGIPIRIEVGPKDLQNNSCVIVRRDNNEKCNVKKESVLLETQQMLVDIHKNLFLKAKKKLDDSIVQVTSFSEVMNALNKKKMVLAPWCEAMKPLCIPLDQPPMPPNMKCFWSGKPAKRWCLFGRSY | O=C(C[C@H]1[NH2+]CCC[C@@H]1O)C[n+]1c[nH]c2c(c1=O)cc(c(c2)Br)Cl | 0.011 | 7.958607 | O=C(C[C@H]1[NH2+]CCC[C@@H]1O)C[n+]1c[nH]c2cc(Br)c(Cl)cc2c1=O | 0.931207 |
MASETFEFQAEITQLMSLIINTVYSNKEIFLRELISNASDALDKIRYKSLSDPKQLETEPDLFIRITPKPEQKVLEIRDSGIGMTKAELINNLGTIAKSGTKAFMEALSAGADVSMIGQFGVGFYSLFLVADRVQVISKSNDDEQYIWESNAGGSFTVTLDEVNERIGRGTILRLFLKDDQLEYLEEKRIKEVIKRHSEFVAYPIQLVVTKEVE | CCc1cc(c(cc1O)O)[C@H]1N=NC(=C1c1ccc2c(c1)OCCO2)C | 8.9 | 5.05061 | CCc1cc([C@H]2N=NC(C)=C2c2ccc3c(c2)OCCO3)c(O)cc1O | -0.933049 |
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMEWGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDDSQVGTVNYMPPEAIKDMKISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ | CC(OC(=O)n1c(cc2c1cc(nc2)Nc1ccc(cc1)c1cnc(n1C)C)c1cnn(c1)C)C | 0.0133 | 7.876148 | Cc1ncc(-c2ccc(Nc3cc4c(cn3)cc(-c3cnn(C)c3)n4C(=O)OC(C)C)cc2)n1C | 0.878344 |
DAWEIPRESLRLEVKLGQEVWMGTWNGTTRVAIKTLKPGTMSPEAAQVMKKLRHEKLVQLYAVVSEEPIYIVMEYMSKGCLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL | CCC(=O)Nc1ccc(cc1)Oc1nc(Nc2[nH]nc(c2)C)cc(n1)N1CCN(C=C1)C | 0.072 | 7.142667 | CCC(=O)Nc1ccc(Oc2nc(Nc3cc(C)n[nH]3)cc(N3C=CN(C)CC3)n2)cc1 | 0.408125 |
SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCCYGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNLNTYSKKYMLYPDFLCKGELKC | OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl | 0.62 | 6.207608 | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl | -0.191322 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTISLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKE | OC[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)COCc1ccccc1)NS(=O)(=O)Cc1ccccc1 | 0.028 | 7.552842 | N=C(N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1 | 0.671079 |
REHWATRLGLILAMAGYAVDLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVASYYVYIESWTLGFAIKFLVGLVPEPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFSLGLGFGVLITFASYVRKDQDIVLSGLTAATLNEKASVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAGMQGMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWATGIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHE | C[NH2+]CC[C@@H](c1cccs1)Oc1cccc2c1cccc2 | 0.205 | 6.688246 | C[NH2+]CC[C@H](Oc1cccc2ccccc12)c1cccs1 | 0.116805 |
GSCKGRCFELCRCDNLCKSYTSCCHDFDELCLKTARGWECTKDRCGNEENACHCEDCLARGDCCTNYQVVCKGESHWVDDDCEEIKAAECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHSPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRWWGGQPLWITATKQGVKAGTFFWSVVIPHERRILTILQWLTLPDHERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKIVGQLMDGLKQLKLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRSKFDPKAIIANLTCKKPDQHFKPYLKQHLPKRLHYANNRRIEDIHLLVERRWHVARKPFFQGDHGFDNKVNSMQTVFVGYGSTFKYKTKVPPFENIELYNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPEEVTRPNYPGIMYLQSDFDLGTEERHLLYGRPAVLYRTRYDILYHTDFESGYSEIFLMPLWTSYTVSKQACVRPDVRVSPSFSQNCLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWNYFQRVLVKKYASERNGVNVISGPIFDYDYDGLHDTEDKIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNEESCNSSEDESKWVEELMKMHTARVRDIEHLTSLDFFRKTSRSYPEILTLKTYLHTYE | O=C1NC(=O)N2[C@H]1Cc1c(C2)n(c2c1cccc2)Cc1ccc(cc1)F | 0.02 | 7.69897 | O=C1NC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(F)cc3)C[C@@H]12 | 0.764759 |
HHHHATIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFCRTDLDPVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFVRIKREVSVEEGDKRAVFVPFDGFKVSFEIDFDHPVFRRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP | OCCC#CC#Cc1ccc(cc1)C(=O)N[C@@H](C(S(=O)(=O)CC1COC1)(C)C)C(=O)N=O | 0.0003 | 9.522879 | CC(C)([C@H](NC(=O)c1ccc(C#CC#CCCO)cc1)C(=O)N=O)S(=O)(=O)CC1COC1 | 1.934028 |
RDYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPAMAVAIKTCKNCTSDSVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKFSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSATDCVKLGDFGLSRLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEK | CCC(=O)NCCNC1=C(C(=O)C1=O)NCc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1C(=O)NC)Cl | 0.0047 | 8.327902 | CCC(=O)NCCNc1c(NCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)c(=O)c1=O | 1.167954 |
ELNDQLRVRREKLKKIEELGVDPFGKRFERTHKAEELFELYGDLSKEELEEQQIEVAVAGRIMTKRGMGKAGFAHIQDVTGQIQIYVRQDDVGEQQYELFKISDLGDIVGVRGTMFKTKVGELSIKVSSYEFLTKALRPLPEKDIEQRYRQRYLDLIMNPESKKTFITRSLIIQSMRRYLDSHGYLEVETPMMHAVAGGAAARPFITHHNALDMTLYMRIAIELHLKRLIVGGLEKVYEIGRVFRNEGISTRHNPEFTMLELYEAYADFRDIMKLTENLIAHIATEVLGTTKIQYGEHLVDLTPEWRRLHMVDAIKEYVGVDFWRQMSDEEARELAKEHGVEVAPHMTFGHIVNEFFEQKVEDKLIQPTFIYGHPVEISPLAKKNPDDPRFTDRFELFIVGREHANAFTELNDPIDQRQRFEEQLKEREQGNDEAHEMDEDFLEALEYGMPPTGGLGIGVDRLVMLLTNSPSIRDVLLFPQMRH | [NH3+]CCCC[C@@H](C(=O)NO[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)[NH3+] | 0.6 | 6.221849 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)ONC(=O)[C@@H]([NH3+])CCCC[NH3+])[C@@H](O)[C@H]1O | -0.182192 |
GRTLGEVWKERLNQMTKEEFTRYRKEAIIEVDRSAAKHARKEGNVTGGHPVSRGTAKLRWLVERRFLEPVGKVIDLGCGRGGWCYYMATQKRVQEVRGYTKGGPGHEEPQLVQSYGWNIVTMKSGVDVFYRPSECCDTLLCDIGESSSSAEVEEHRTIRVLEMVEDWLHRGPREFCVKVLCPYMPKVIEKMELLQRRYGGGLVRNPLSRNSTHEMYWVSRASGNVVHSVNMTSQVLLGRMEKRTWKGPQYEEDVNLGSGTRA | OC(=O)[C@H](CC[C@@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+])[NH3+] | 0.7 | 6.154902 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O | -0.225111 |
LITDQSREEFDILRYSTLNTNAYDYFGKTLYVYLDPAFTRKASGTGVAAVGAYRHQFLIYGLEHFFLRDLSESSEVAIAECAAHMIISVLSLHPYLDELRIAVEGNTNQAAAVRIACLIRQSVQSSTLIRVLFYHTPDQNHIEQPFYLMGRDKALAVEQFISRFNSGYIKASQELVSYTIKLSHDPIEYLLEQIQNLHRSDDLIIAVIMATYLCDDIHAIRFRVS | CN(C(=O)CC(=O)C(=O)O)Cc1ccc(cc1)F | 50 | 4.30103 | CN(Cc1ccc(F)cc1)C(=O)CC(=O)C(=O)O | -1.413589 |
TLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVV | OC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)[NH3+])CO)Cc1ccccc1)C)CCC(=O)O)Cc1ccc(cc1)O)CC(=O)N)CC(C)C)CC(C)C)C=O | 0.0033 | 8.481486 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@H](C=O)CO | 1.266413 |
TQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAGH | CCn1c(cc2c1nc(Nc1sc(c(n1)C)C)c1c2n(C)cn1)C(=O)N(C1CC1)C1CC1 | 0.0025 | 8.60206 | CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)c(C)s3)nc21 | 1.343711 |
RIPYAEASRALLRDSVLDAMRDLLLTRDWSAITLSDVARAAGISRQTIYNEFGSRQGLAQGYALRLADRLVDNVHASLDANVGNFYEAFLQGFRSFFAESAADPLVISLLTGVAKPDLLQLITTDSAPIITRASARLAPAFTDTWVATTDNDANVLSRAIVRLCLSYVSMPPEADHDVAADLARLITPFAERHGV | CCCCCCCCCCCCCCCC(=O)O | 7.5 | 5.124939 | CCCCCCCCCCCCCCCC(=O)O | -0.885398 |
ARVAVLISGTGSNLQALIDSTREPNSSAQIDIVISNKAAVAGLDKAERAGIPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILSGPFVQKWNGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIILQEAVPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWV | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCC1=CN=C2[C@H]1C(=O)NC(=N)N2 | 1 | 6 | N=C1NC(=O)[C@H]2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1 | -0.324415 |
SHMASSCAVQVKLELGHRAQVRKKPTVEGFTHDWMVFVRGPEHSNIQHFVEKVVFHLHESFPRPKRVCKDPPYKVEESGYAGFILPIEVYFKNKEEPRKVRFDYDLFLHLEGHPPVNHLRCEKLTFNNPTEDFRRKLLKA | [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)CCCCNC(=O)/C=C/C)CCCNC(=N)N)C)[C@H](O)C)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)[NH3+] | 2.1 | 5.677781 | C/C=C/C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O | -0.530983 |
EESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEVSLWDCDRKFRVKIRGIDIPVLDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKVQLLYYVNLLLIDHRFLLRRGEYVLHMWQISSFNADKLTSATNPDKENSMSISILLDPIALPKHQEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHIKERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVL | COc1ncc(cc1F)Nc1ncc(cc1c1nc(C)nc(n1)N)[C@H]([NH+]1CCN(CC1)S(=O)(=O)C)C | 0.001 | 9 | COc1ncc(Nc2ncc([C@@H](C)[NH+]3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F | 1.598822 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | Nc1cccc(c1)C(=O)c1sc(nc1N)Nc1ccc(cc1)S(=O)(=O)N | 0.07 | 7.154902 | Nc1cccc(C(=O)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)c1 | 0.415968 |
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.