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 |
|---|---|---|---|---|---|
VWKDADTTLFCASDAKAHETEVHNVWATHACVPTDPNPQEIHLENVTENFNMWKNNMVEQMQEDVISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIHYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGDIRKAYCEINGTKWNKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQLFNNTCINGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILLTRDGGANNTSNETFRPGGGNIKDNWRSELYKYKVVQIE | NC(=N)N[C@@H]1Cc2c([C@H]1NC(=O)C(=O)Nc1ccc(c(c1)F)Cl)cccc2 | 0.3 | 6.522879 | N=C(N)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1 | 0.010792 |
AGTSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWI | O=c1[nH]cnc2c1cccc2 | 910 | 3.040959 | O=c1[nH]cnc2ccccc12 | -2.221394 |
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | OC[C@H]1O[C@@H](Sc2ccc(cc2)C)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1ccccc1F)O | 92 | 4.036212 | Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccccc4F)nn3)[C@H]2O)cc1 | -1.583358 |
SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | O=C(c1ccc(cc1)C(=O)c1c(O)ccc(c1F)[C@@H]1[NH2+]CCCC1(C)C)N[C@@H]1CCC[NH2+]C[C@H]1NC(=O)c1ccncc1 | 3.4 | 5.468521 | CC1(C)CCC[NH2+][C@H]1c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1F | -0.665135 |
SVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFRDMLPQQNIDRAGIKNRVYSNSVYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQEPADDSSFSLSQEVLRHLRQ | OC(=O)Cc1cccc2c1oc1c(C)c(C)ccc1c2=O | 3.12 | 5.505846 | Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C | -0.641207 |
AWPKVQPEVNIGVVGHVDHGKTTLVQAITGIWTSKHSKLGYAETNIGVCESCKKPEAYVTEPSCKSCGSDDEPKFLRRISFIDAPGHEVLMATMLSGAALMDGAILVVAANEPFPQPQTREHFVALGIIGVKNLIIVQNKVDVVSKEEALSQYRQIKQFTKGTWAENVPIIPVSALHKINIDSLIEGIEEYIKTPYRDLSQKPVMLVIRSFDVNKPGTQFNELKGGVIGGSIIQGLFKVDQEIKVLPGLRVEKQGKVSYEPIFTKISSIRFGDEEFKEAKPGGLVAIGTYLDPSLTKADNLLGSIITLADAEVPVLWNIRIKYNLLERVVGAKEMLKVDPIRAKETLMLSVGSSTTLGIVTSVKKDEIEVELRRPVAVWSNNIRTVISRQIAGRWRMIGWGLVEI | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O | 0.52 | 6.283997 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 | -0.142351 |
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | C[NH2+]CCNS(=O)(=O)c1cccc2c1ccnc2 | 1.2 | 5.920819 | C[NH2+]CCNS(=O)(=O)c1cccc2cnccc12 | -0.375176 |
VVGGEDAKPGQFPWQVVLNGKVDAFCGGSIVNEKWIVTAAHCVETGVKITVVAGEHNIEETEHTEQKRNVIRIIPHHNYNAAINKYNHDIALLELDEPLVLNSYVTPICIADKEYTNIFLKFGSGYVSGWGRVFHKGASALVLQYLRVPLVDRATCLRSTKFTIYNNMFCAGFHEGGRDSCQGDSGGPHVTEVEGTSFLTGIISWGEECAMKGKYGIYTKVSRYVNWIKEKTKL | O=C(c1ccc(cc1)n1cnnc1)N[C@]1(C)CCc2c(C1)c1c(O)ccc(n1n2)C | 0.462 | 6.335358 | Cc1ccc(O)c2c3c(nn12)CC[C@@](C)(NC(=O)c1ccc(-n2cnnc2)cc1)C3 | -0.109424 |
MIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFDGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPI | ONC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1ccc2c(c1)cccc2 | 0.02 | 7.69897 | O=C(NO)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1 | 0.764759 |
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | OCc1cnc([nH]1)CCCCNC(=O)c1ccccc1 | 12 | 4.920819 | O=C(NCCCCc1ncc(CO)[nH]1)c1ccccc1 | -1.016255 |
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | COC(=O)Nc1ccc(cc1)c1cc(nnc1Cl)[C@@H](NC(=O)/C=C/c1cc(Cl)ccc1n1cnnn1)C[C@H]1CCCN(C1)C(=O)C | 0.089 | 7.05061 | COC(=O)Nc1ccc(-c2cc([C@H](C[C@H]3CCCN(C(C)=O)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1 | 0.349109 |
SVKEQKRFGGVLVFARGADGSSMDPALVTDGESYVATGNIYDTLVQFKYGTTEIEPALATSWDISPDGLVYTFHLRKGVYFHQTKYWNKKVEFSAKDVLFSFERQMDKAKRYYSPGAKSYKYWEGMGMSHIIKSIEALDDYTIRFTLNGPEAPFLANLGMDFLSILSKDYADYLEQNNKKDELAKKPVGTGPFKFFLWNKDEKIILLKNQDYWGPKAYLDKVVVRTIPNSSTRALALRTGEIMLMTGPNLNEVEQLEKLPNIVVDKSAGLLASWLSLNTQKKYFNNPLVRLAINHAINVDDYIKVIYEGFAQKMVNPFPPTIWGYNYNIKPYEYDLKKAKELLKQAGYPNGFKTTIFTTSTRNPKGAVFIQASLAKIGIDVKIEVYEWGAYLKRTGLGEHEMAFAGWMADIADPDNFLYTLWSKQAASAIPTQNGSFYKSDAFSDLLIKAKRVSDQKEREALYLKAQEIIHKDAPYVPLAYPYSVVPHLSKVKGYKTTGVSVNRFFKVYLEK | OC[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CO)[NH3+] | 5.85 | 5.232844 | C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)C(=O)O | -0.816222 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPFNVIGRNLLTQIGCTLNF | O[C@H]1[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)NC2=N[C@H]3C(=N2)C=CC=C3)C(=O)N([C@@H]([C@@H]1O)Cc1ccccc1)Cc1cccc(c1)C(=O)NC1=N[C@H]2C(=N1)C=CC=C2 | 0.0038 | 8.420217 | O=C(NC1=N[C@@H]2C=CC=CC2=N1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NC4=N[C@@H]5C=CC=CC5=N4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 | 1.227135 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | O[C@H](C[N@@H+]1CC[N@H+](C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1 | 0.00054 | 9.267606 | CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CC[N@H+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.770378 |
SMKIDVVTIFPEYLQPVRQSLPGKAIDAGLVDVAVHDLRRWTHDVHKSVDDSPYGGGPGMVMKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWSTEDHLVIACGRYEGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVIIEAVLRLVPGVSLLEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQSRQRTIERRPDLL | COc1cc(COC(=O)c2cn[nH]c2)cc(c1)c1cccnc1 | 6.7 | 5.173925 | COc1cc(COC(=O)c2cn[nH]c2)cc(-c2cccnc2)c1 | -0.853994 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | CCCN(S(=O)(=O)C)c1cc2CCCCc3cccc(C[C@H](NC(=O)c(c1)c2)C[NH2+][C@@H](C(=O)NCC(C)C)[C@@H](O)C)c3 | 0.0121 | 7.917214 | CCCN(c1cc2cc(c1)C(=O)N[C@H](C[NH2+][C@@H](C(=O)NCC(C)C)[C@H](C)O)Cc1cccc(c1)CCCC2)S(C)(=O)=O | 0.904671 |
IDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIKEGSMSEDDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIA | O=C(c1ccccc1)/N=C/1\CC(=CNC1=O)c1ccncc1 | 1.3 | 5.886056 | O=C1NC=C(c2ccncc2)C/C1=N\C(=O)c1ccccc1 | -0.397462 |
KPDKLVVWENADDGVQLNNTKKWAGEFTKKTGIQVEVVPVALLKQQEKLTLDGPAGKGADLVTWPHDRLGEAVTKGLLQPIQVDNSVKNQFDDVAMKALTYGGKLYGLPKAIESVALIYNKKLMGQVPATYDELFQYAKANNKPDEQKYGVLFEANNFYYTYFLFAAKGAAVFKEQDGTLDPNEIGLNSPEAVQGMNEVQKWFTEARLPQSLKADTVNGLFKSGKVAAVINGPWAIKDYQAAGINVGVAPLPKIDGKDAQTFIGVKGWYLSAYSKYPKYATELMQFLTSKEALASRFKETGEIPPQKELLNDPMIKNNPVVNGFAKQASKGVPMPSIPEMGVVWEPINNAHTFVAQGKQTPEQALNDAVKIMKEKIQTMKQ | OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO | 0.73 | 6.136677 | OC[C@H]1O[C@@H]2O[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]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O | -0.236794 |
SAPIKVGDAIPAVEVFEGEPGNKVNLAELFKGKKGVLFGVPGAFTPGCSKTHLPGFVEQAEALKAKGVQVVACLSVNDAFVTGEWGRAHKAEGKVRLLADPTGAFGKETDLLLDDSLVSIFGNRRLKRFSMVVQDGIVKALNVEPDGTGLTCSLAPNIISQL | Oc1ccccc1O | 1,500 | 2.823909 | Oc1ccccc1O | -2.36054 |
DYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSDYSYSVKASILAGLDMIMVPNKYQQFISILTGHVNGGVIPMSRIDDAVTRILRVKFTMGLFENPYADPAMAEQLGKQEHRDLAREAARKSLVLLKNGKTSTDAPLLPLPKKAPKILVAGSHADNLGYQCGGWTIEWQGDTGRTTVGTTILEAVKAAVDPSTVVVFAENPDAEFVKSGGFSYAIVAVGEHPYTETKGDNLNLTIPEPGLSTVQAVCGGVRCATVLISGRPVVVQPLLAASDALVAAWLPGSEGQGVTDALFGDFGFTGRLPRTWFKSVDQLPMNVGDAHYDPLFRLGYGLTTNAT | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1cc(n2)CNc1ccccc1)O | 0.0006 | 9.221848 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CNc3ccccc3)cn21 | 1.741044 |
AASGVATNTPTANDEEYITPVTIGGTTLNLNFDTGSADLWVFSTELPASQQSGHSVYNPSATGKELSGYTWSISYGDGSSASGNVFTDSVTVGGVTAHGQAVQAAQQISAQFQQDTNNDGLLGLAFSSINTVQPQSQTTFFDTVKSSLAQPLFAVALKHQQPGVYDFGFIDSSKYTGSLTYTGVDNSQGFWSFNVDSYTAGSQSGDGFSGIADTGTTLLLLDDSVVSQYYSQVSGAQQDSNAGGYVFDCSTNLPDFSVSISGYTATVPGSLINYGPSGDGSTCLGGIQSNSGIGFSIFGDIFLKSQYVVFDSDGPQLGFAPQA | COC(=O)[C@@H](O[P@@](=O)([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)C)CC(C)C)O)Cc1ccccc1 | 1.6 | 5.79588 | COC(=O)[C@H](Cc1ccccc1)O[P@](=O)(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1 | -0.455272 |
IVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVKVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPK | NC1=N[C@H]2C(=N1)C=CC=C2 | 110 | 3.958607 | NC1=N[C@@H]2C=CC=CC2=N1 | -1.633109 |
EADCGLRPLFEKKSLEDKTERELLESYIDG | OC(=O)C[NH2+][C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N)C1CCCCC1 | 0.00201 | 8.696804 | N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H]([NH2+]CC(=O)O)C2CCCCC2)cc1 | 1.404449 |
GLKAAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVNRVGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVKKVSDVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGLRDVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSWLYLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDLGHLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYPYMYLAGYHCRNRNVREALQAWADTATVIQDYNYCREDEEIYKEFFEVANDVIPNLLKEAASLLEAGSQGSALQDPECFAHLLRFYDGICKWEEGSPTPVLHVGWATFLVQSLGRFEGQVRQKVRIVSVPGPVLTFQSEKMKGMKELLVATKINSSAIKLQLTAQSQVQMK | FC(Cc1sc2c(c1)c(ncn2)N1CC[N+](=C2NCC(S2)(C)C)CC1)(F)F | 0.022 | 7.657578 | CC1(C)CNC(=[N+]2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)S1 | 0.738223 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@@H](NC(=O)c1cccc(c1)C(=O)N1CCC[C@@H]1c1scc(n1)C)Cc1ccccc1)O)CC(C)C | 0.000025 | 10.60206 | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N3CCC[C@@H]3c3nc(C)cs3)c2)cc1 | 2.625869 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [NH3+]Cc1cccc(c1)c1ccc(cc1)C(=O)N[C@@H]([C@H](C(=O)OC)Cc1cccc(c1)C(=N)N)C | 0.069 | 7.161151 | COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(C[NH3+])c2)cc1 | 0.419974 |
MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFDIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV | O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc(nc1=O)N | 2.8 | 5.552842 | Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1 | -0.611079 |
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKD | COc1cc(/C=C/C(=O)O)ccc1O | 0.41 | 6.387216 | COc1cc(/C=C/C(=O)O)ccc1O | -0.076179 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | [NH3+]CCC[N@@H+]1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1cccc(c1)C(F)(F)F)CCCNC(=N)N | 8 | 5.09691 | N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CC[NH+](CCC[NH3+])CC1 | -0.903367 |
AQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGG | O[C@@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)COP(=O)(O)O | 2 | 5.69897 | O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O | -0.517399 |
VKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEIRAVRFMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLVKFDPDAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGLE | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1nnn2)O | 0.24 | 6.619789 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nnnn21 | 0.072919 |
SDYVIDDKVAILQKRDHEGFGFVLRGIEEFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRKP | OC(=O)[C@@H]1Nc2c(ccc(c2[C@H]2[C@@H]1CCC2)N(=O)=O)C(=O)O | 17.200001 | 4.764472 | O=C(O)c1ccc([N+](=O)[O-])c2c1N[C@@H](C(=O)O)[C@H]1CCC[C@@H]21 | -1.116486 |
SHMASMKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSAGGPLLCPAGHAVGIFRTAVSTRGVAKAVDFIPVESLETTMRS | CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(O2)nc2cc(OC)ccc2n1)C(C)(C)C)C(=O)NS(=O)(=O)[C@@H]1C=C1 | 0.62 | 6.207608 | CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1C=C1 | -0.191322 |
MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYAYVDINTFRLSADDIRGIQSLYG | ONC(=O)C[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCC(=O)O)CCC(=O)O)Cc1onc(c1)c1ccc(cc1)c1cccc(c1)Cl | 0.00004 | 10.39794 | NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)NO)Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1 | 2.495012 |
LIPPLINLLMSIEPDVIYAGHDNTKPDTSSSLLTSLNQLGERQLLSVVKWSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDLILNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPLEGLRSQTQFEEMRSSYIRELIKAIGLRQKGVVSSSQRFYQLTKLLDNLHDLVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFHKK | CC#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21 | 0.00082 | 9.086186 | CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C | 1.654074 |
MTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHK | C[NH+](CC1=NC2=CCC=CC2=C1[C@H]1NC(=O)c2c1cc(O)cc2)C | 20 | 4.69897 | C[NH+](C)CC1=NC2=CCC=CC2=C1[C@H]1NC(=O)c2ccc(O)cc21 | -1.158478 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPDNIIGRNLLTQIGCTLNF | NC(=N)NCCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)C[C@@H]([C@@H](NC(=O)C)CC1CCCCC1)O)CCC(=O)N | 0.56 | 6.251812 | CC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C | -0.162984 |
ATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQLPPEEGGLNGSVMWIDTENTFRPERIREIAQNRGLDPDEVLKHIAYARAFNSNHQMLLVQQAEDMIKELLNTDRPVKLLIVDSLTSHFRSEYIGRGALAERQQKLAKHLADLHRLANLYDIAVFVTNQVSATLRVYLRKGKGGKRIARLIDAPHLPEGEAVFSITEKGIED | Oc1cccc2c1cccc2 | 430 | 3.366532 | Oc1cccc2ccccc12 | -2.012676 |
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH | C[NH+](CCCn1cc(c2c1cccc2)[C@H]1C(=O)NC(=O)[C@H]1C1=c2ccccc2=NC1)C | 0.01 | 8 | C[NH+](C)CCCn1cc([C@H]2C(=O)NC(=O)[C@H]2C2=c3ccccc3=NC2)c2ccccc21 | 0.957743 |
MDPMYLLVDVGNTHSVFSITEDGKTFRRWRLSTGVFQTEDELFSHLHPLLGDAMREIKGIGVASVVPTQNTVIERFSQKYFHISPIWVKAKNGCVKWNVKNPSEVGADRVANVVAFVKEYGKNGIIIDMGTATTVDLVVNGSYEGGAILPGFFMMVHSLFRGTAKLPLVEVKPADFVVGKDTEENIRLGVVNGSVYALEGIIGRIKEVYGDLPVVLTGGQSKIVKDMIKHEIFDEDLTIKGVYHFCFG | OCC([C@H](C(=O)NCCC(=O)O)O)(C)C | 2.7 | 5.568636 | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O | -0.600953 |
SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR | OC(=O)c1cc(cc(c1)c1c(C)noc1C)NS(=O)(=O)c1ccccc1 | 175 | 3.756962 | Cc1noc(C)c1-c1cc(NS(=O)(=O)c2ccccc2)cc(C(=O)O)c1 | -1.762379 |
GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE | CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](C1CCCCC1)CCc1ccccc1)(C)C | 0.007 | 8.154902 | CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)C1CCCCC1 | 1.057047 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGV | COc1ccc(cc1O)/C=C/C(=O)c1ccc(c2c1OC(C)(C)C=C2)OC | 31.690001 | 4.499078 | COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1O | -1.286625 |
SGFKKLVSPSSAVEKCIVSVSYRGNNLNGLWLGDSIYCPRHVLGKFSGDQWGDVLNLANNHEFEVVTQNGVTLNVVSRRLKGAVLILQTAVANAETPKYKFVKANCGDSFTIACSYGGTVIGLYPVTMRSNGTIRASFLAGACGSVGFNIEKGVVNFFYMHHLELPNALHTGTDLMGEFYGGYVDEEVAQRVPPDNLVTNNIVAWLYAAIISVPKWLESTTVSIEDYNRWASDNGFTPFSTSTAITKLSAITGVDVCKLLRTIMVKSAQWGSDPILGQYNFEDELTPESVFNQV | CC(C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CCC(=O)OCc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)c1noc(c1)C)C)C | 3.6 | 5.443697 | Cc1cc(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)OCc2ccccc2)C[C@@H]2CCNC2=O)C(C)C)no1 | -0.681049 |
QVQLQQSGAELMKPGASVKISCKATGYTFSSYWIEWVKQRPGHGLEWIGEILPGSGSTNYNEKFKGKATFTADTSSNTAYMQLSSLTSEDSAVYYCARGHSYYFYDGDYWGQGTSVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK | OC(=O)CCCNC(=O)c1ccc(cc1)[C@H]1CC[C@@H](C[C@@H]1O)c1ccccc1 | 0.67 | 6.173925 | O=C(O)CCCNC(=O)c1ccc([C@H]2CC[C@H](c3ccccc3)C[C@@H]2O)cc1 | -0.212915 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Ic1ccc(cc1)CN(S(=O)(=O)c1ccccc1)[C@H]1C[NH2+]C[C@@H]1N(S(=O)(=O)c1ccccc1)Cc1ccc(cc1)I | 0.39 | 6.408936 | O=S(=O)(c1ccccc1)N(Cc1ccc(I)cc1)[C@H]1C[NH2+]C[C@@H]1N(Cc1ccc(I)cc1)S(=O)(=O)c1ccccc1 | -0.062255 |
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETNKFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA | C#CC[C@@H](C(=O)O)NC(=O)N[C@H](C(=O)O)CCCCNC(=O)c1ccc(cc1)I | 0.0053 | 8.275724 | C#CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O | 1.134504 |
CKIKVIGVGGGGSNAVNRMYEDGIEGVELYAINTDVQHLSTLKVPNKIQIGEKVTRGLGAGAKPEVGEEAALEDIDKIKEILRDTDMVFISAGLGGGTGTGAAPVIAKTAKEMGILTVAVATLPFRFEGPRKMEKALKGLEKLKESSDAYIVIHNDKIKELSNRTLTIKDAFKEVDSVLSKAVRGITSIVVTPAVINVDFADVRTTLEEGGLSIIGMGEGRGDEKADIAVEKAVTSPLLEGNTIEGARRLLVTIWTSEDIPYDIVDEVMERIHSKVHPEAEIIFGAVLEPQEQDFIRVAIVATDFPEEKFQVGEKEVKFKVIK | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1c(nc2c1[nH]c(=N)[nH]c2=O)N1CCOCC1 | 0.714 | 6.146302 | N=c1[nH]c(=O)c2nc(N3CCOCC3)n([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 | -0.230624 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMALPGKWKPRMIGGIGGFVKVRQYDQIPIEIGHKVIGTVLVGPTPANIIGRNLMTQIGCTLNF | O[C@@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C | 0.011 | 7.958607 | CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C | 0.931207 |
DPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM | O=C(c1c(Cl)cccc1Cl)NC1=CC=NC(=O)C1 | 0.06 | 7.221849 | O=C1CC(NC(=O)c2c(Cl)cccc2Cl)=CC=N1 | 0.458886 |
KLQIAVGIIRNENNEIFITRRAADAHMANKLEFPGGKIEMGETPEQAVVRELQEEVGITPQHFSLFEKLEYEFPDRHITLWFWLVERWEGEPWGKEGQPGEWMSLVGLNADDFPPANEPVIAKLKRL | O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)N1C(=O)N=C2C1=NC(=N)NC2=O | 0.052 | 7.283997 | N=C1N=C2C(=NC(=O)N2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C(=O)N1 | 0.498728 |
GPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG | OCCN(S(=O)(=O)c1ccc(cc1)F)CC(=O)NO | 0.0395 | 7.403403 | O=C(CN(CCO)S(=O)(=O)c1ccc(F)cc1)NO | 0.575277 |
VDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKE | CCCCCCCCCCCCCCCCCC(=O)O | 0.28 | 6.552842 | CCCCCCCCCCCCCCCCCC(=O)O | 0.03 |
ECSVEKVDRQRLLDQKGCVIWVTGLSGSGKSTLACALNQMLYQKGKLCYILDGDNVRHGLNRDLSFKAEDRAENIRRVGEVAKLFADAGIICIASLISPYRTDRDACRSLLPEGDFVEVFMDVPLSVCEARDPKGLYKLARAGKIKGFTGIDDPYEPPLNCEISLGREGGTSPIEMAEKVVGYLDNKGYLQA | O[C@@H]1[C@@H](CO[P@](=O)(OS(=O)(=O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 80.400002 | 4.094744 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O | -1.545834 |
MEYQLQQLASLTLVGIKETYENGRQAQQHIAGFWQRCYQEGVIADLQLKNNGDLAGILGLCIPELDGKMSYMIAVTGDNSADIAKYDVITLASSKYMVFEAQGAVPKAVQQKMEEVHHYIHQYQANTVKSAPFFELYQDGDTTSEKYITEIWMPVKGLEHHHHHH | c1ccc(cc1)P(c1ccccc1)(c1ccccc1)c1ccccc1 | 78.699997 | 4.104025 | c1ccc([PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | -1.539884 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTISLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKE | OC[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)C)NS(=O)(=O)Cc1ccccc1 | 0.006 | 8.221848 | C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1 | 1.099965 |
SSVQTAATSWGTVPSIAVYTANNGKITERCWDGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGNGWTKGAYTATN | O[C@@H]1CO[C@H]([C@H]([C@H]1O)O)C | 2.2 | 5.657578 | C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O | -0.543935 |
LQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLGPVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTWKDAIRTILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKEGKNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEMGEEVLKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVKTATRVIKPLIDRTFATVVKFFNQKFNAHLDATTD | CCCC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)/O[C@@H]([C@H]([C@@H]1O)O)CO | 2.5 | 5.60206 | CCCC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | -0.579526 |
MTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDSIDVYGDIQFLNQIKEDIQSIEKYPYEYHHFQSDRRIMMALQHVAQHKNIAFQSFYNLIDTVYKDQHFTMFETDAELFGYCYGVAGTVGEVLTPILSDHETHQTYDVARRLGESLQLINILRDVGEDFENERIYFSKQRLKQYEVDIAEVYQNGVNNHYIDLWEYYAAIAEKDFRDVMDQIKVFSIEAQPIIELAARIYIEILDEVRQANYTLHERVFVEKRKKAKLFHEINSKY | OP(=O)([C@H](S(=O)(=O)O)CCCc1ccc(cc1)c1ccccc1)O | 0.006 | 8.221848 | O=P(O)(O)[C@@H](CCCc1ccc(-c2ccccc2)cc1)S(=O)(=O)O | 1.099965 |
GLKAAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVNRVGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVKKVSDVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGLRDVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSWLYLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDLGHLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYPYMYLAGYHCRNRNVREALQAWADTATVIQDYNYCREDEEIYKEFFEVANDVIPNLLKEAASLLEAGSQGSALQDPECFAHLLRFYDGICKWEEGSPTPVLHVGWATFLVQSLGRFEGQVRQKVRIVSPVLTFQSEKMKGMKELLVATKINSSAIKLQLTAQSQVQMK | N#CC1=N[C@@H]2C(=C1)C=C(C=C2)C[N@@H+]1CC[C@H](CC1)Nc1ncnc2c1cc(s2)CC(F)(F)F | 0.0236 | 7.627088 | N#CC1=N[C@H]2C=CC(C[NH+]3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)=CC2=C1 | 0.718677 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOCOC1)O)CC(C)C | 0.000026 | 10.585027 | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOCOC2)cc1 | 2.614949 |
KDWTQYVNPLMGSQSTFELSTGNTYPAIARPWGMNFWTPQTGKMGDGWQYTYTANKIRGFKQTHQPSPWINDYGQFSIMPIVGQPVFDEEKRASWFAHKGEVATPYYYKVYLAEHDIVTEMTPTERAVLFRFTFPENDHSYVVVDAFDKGSYIKIIPEENKIIGYTTRNSGGVPENFKNYFIIEFDKPFTYKATVENGNLQENVAEQTTDHAGAIIGFKTRKGEQVNARIASSFISFEQAAANMNELGKDNIEQLAQKGKDAWNQVLGKIEVEGGNLDQYRTFYSCLYRSLLFPRKFYELDANGQPIHYSPYNGQVLPGYMFTDTGFWDTFRCLFPLLNLMYPSVNKEMQEGLINTYLESGFFPEWASPGHRGCMVGNNSASILVDAYMKGVKVDDIKTLYEGLIHGTENVHPEVSSTGRLGYEYYNKLGYVPYDVKINENAARTLEYAYDDWCIYRLAKELKRPKKEISLFAKRAMNYKNLFDKESKLMRGRNEDGTFQSPFSPLKWGDAFTEGNSWHYTWSVFHDPQGLIDLMGGKEMFVTMMDSVFAVPPIFDDSYYGQVIHEIREMTVMNMGNYAHGNQPIQHMIYLYDYAGQPWKAQYWLRQVMDRMYTPGPDGYCGDEDNGQTSAWYVFSALGFYPVCPGTDEYVMGTPLFKKATLHFENGNSLVIDAPNNSTENFYIDSMSFNGADHTKNYLRHEDLFKGGTIKVDMSNRPNLNRGTKEEDMPYSFSKELE | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H]([C@@H]2N1C(=O)C(=O)N2)O | 96 | 4.017729 | O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O | -1.595207 |
IVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI | CCCCCCCCCCCCCCCC(=O)O | 0.49 | 6.309804 | CCCCCCCCCCCCCCCC(=O)O | -0.125806 |
GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVK | [NH3+]Cc1ccc(c(c1)Cl)c1ccc(cc1C)F | 105 | 3.978811 | Cc1cc(F)ccc1-c1ccc(C[NH3+])cc1Cl | -1.620157 |
SGPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVV | [NH3+]Cc1ccc(c(c1)Cl)OC(C)C | 300 | 3.522879 | CC(C)Oc1ccc(C[NH3+])cc1Cl | -1.912445 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMNLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | OC(=O)C1=CC=C2C(=NC=C2)C1 | 4.1 | 5.387216 | O=C(O)C1=CC=C2C=CN=C2C1 | -0.717258 |
GSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV | N#Cc1c(C)cc(nc1N1CCOCC1)C | 62 | 4.207608 | Cc1cc(C)c(C#N)c(N2CCOCC2)n1 | -1.47348 |
NSHRGLAPTNVDFAFNLYQRLVALNPDKNTLISPVSISMALAMVSLGSTQSLQSLGFNLTETSEAEIHQSFQYLNYLLKQSDTGLEMNMGNAMFLLQKLKLKDSFLADVKQYYESEALAIDFEDWTKASQQINQHVKDKTQGKIEHVFSDSPASFILVNYIFLRGIWELPFSPENTREEDFYVNETSTVKVPMMVQSGSIGYFRDSVFPCQLIQMDYVGNGTAFFILPDQGQMDTVIAALSRDTIDRWGKLMTPRQVNLYIPKFSMSDTYDLKDVLEDLNIKDLLTNLTLTMVHKAMLQLDEGNVLLRSEPLDIKFNKPFILLLFDKFTWSSLMMSQVVNPA | OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C | 0.005 | 8.30103 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | 1.150727 |
VTCLVCRKGDNDEFLLLCDGCDRGCHIYCHRPKMEAVPEGDWFCTVCLAQQV | CC[C@@H](C(=O)N[C@H](C(=O)N)[C@H](O)C)NC(=O)[C@@H]([NH3+])C | 2,300 | 2.638272 | CC[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@H](C(N)=O)[C@@H](C)O | -2.479548 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)CCC(=O)N[C@H]([C@@H](CN(S(=O)(=O)c1ccco1)CC1CC1)O)Cc1ccccc1 | 0.058 | 7.236572 | CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1ccco1 | 0.468325 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | NC(=O)c1c(N[C@@H]2COCC2)cc(cc1F)n1cc(c2c1CC(C)(C)CC2=O)C | 0.003 | 8.522879 | Cc1cn(-c2cc(F)c(C(N)=O)c(N[C@H]3CCOC3)c2)c2c1C(=O)CC(C)(C)C2 | 1.292949 |
NLTLTHFKGPLYIVEDKEYVQENSMVYIGTDGITIIGATWTPETAETLYKEIRKVSPLPINEVINTNYHTDRAGGNAYWKTLGAKIVATQMTYDLQKSQWGSIVNFTRQGNNKYPNLEKSLPDTVFPGDFNLQNGSIRAMYLGEAHTKDGIFVYFPAERVLYGNCILKENLGNMSFANRTEYPKTLEKLKGLIEQGELKVDSIIAGHDTPIHDVGLIDHYLTLLEKAP | SC[C@H]1SC[C@H]2[N@@H+]1[C@@H](CS2)C(=O)O | 0.26 | 6.585027 | O=C(O)[C@@H]1CS[C@H]2CS[C@H](CS)[N@H+]21 | 0.050633 |
LNDDATFWRNARHHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSEMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLLLGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDLGLSLLGQAIERAL | [NH3+]Cc1c(COP(=O)(O)O)cnc(c1O)C | 600 | 3.221849 | Cc1ncc(COP(=O)(O)O)c(C[NH3+])c1O | -2.105429 |
NDTSEVMLLDTGWEFSQSGTEKWMPATVPGTVHQDLISHELLPNPFYGMNEKKIQWVENEDWEYRTSFIVSEEQLNRDGIQLIFEGLDTYADVYLNGSLLLKADNMFVGYTLPVKSVLRKGENHLYIYFHSPIRQTLPQYASNGFNYPADNDHHEKHLSVFSRKAPYSYGWDWGIRMVTSGVWRPVTLRFYDIATISDYYVRQLSLTDENARLSNELIVNQIVPQKIPAEVRVNVSLNGTTVTEVKQQVTLQPGINHITLPAEVTNPVRWMPNGWGTPTLYDFSAQIACGRIVAEQSHRIGLRTIRVVNEKDKDGESFYFEVNGIPMFAKGANYIPQDALLPNVTTERYQTLFRDMKEANMNMVRIWGGGTYENNLFYDLADENGILVWQDFMFACTPYPSDPTFLKRVEAEAVYNIRRLRNHASLAMWCGNNEILEALKYWGFEKKFTPEVYQGLMHGYDKLFRELLPSTVKEFDSDRFYVHSSPYLANWGRPESWGTGDSHNWGVWYGKKPFESLDTDLPRFMSEFGFQSFPEMKTIAAFAAPEDYQIESEVMNAHQKSSIGNSLIRTYMERDYIIPESFEDFVYVGLVLQGQGMRHGLEAHRRNRPYCMGTLYWQLNDSWPVVSWSSIDYYGNWKALHYQAKRAFAPVLINPIQQNDSLSVYLISDRLDTMEQMTLEMKVVDFDGKTLGKKIQVHSLEVPANTSKCVYRAKLDGWLTPEDCRRSFLKLILKDKSGHQVAESVHFFRKTKDLQLPPTSVSYQMKQTDGKCELTLFSSMLAKDIFIETPLQGARYSDNFFDLLPGERKKVIITSPRIKKGEELPVNIKHIRETYK | OC[C@H]1CNC(=O)[C@H]([C@@H]1O)O | 11 | 4.958607 | O=C1NC[C@H](CO)[C@@H](O)[C@@H]1O | -0.99203 |
ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | OCCCOc1cc(C)nc(n1)N | 1.7 | 5.769551 | Cc1cc(OCCCO)nc(N)n1 | -0.472151 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C([C@H]1N(CSC1(C)C)C(=O)[C@H]([C@@H](NC(=O)c1cccc(c1C)O)Cc1ccccc1)O)NC(C)(C)C | 0.0002 | 9.69897 | Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C | 2.046916 |
FDPGTSNRNFRIAASDFGQALMLPRLYATLEETAPQVRVTGVNLRHGPLVEELESGSIDIAFGGFPTLSAGIKTQTLFREEYVCVMRQSHPALTHGLDLEAFRQCRHIIVTAHEFNHVHEQVEARLLELLPPESIRFTTENFLVSAVIAEETDVILTIPSRLARWFANRGGLTIFPVPIELPSIEVKQYWHERYDKDPGNIWLRRVIAKIGFQNPPA | Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl | 0.11 | 6.958607 | Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | 0.290128 |
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGA | C1=CC2=NC(=N[C@@H]2C=C1)C1=C2C=CC=C[C@H]2N=N1 | 8.58 | 5.066513 | C1=CC2=NC(C3=C4C=CC=C[C@H]4N=N3)=N[C@@H]2C=C1 | -0.922854 |
NNLGTELDYDTFCFYYDWYGSEAIDGQYRHWAHAIAPDPNGGSGQNPGTIPGTQESIASNFYPQLGRYSSSDPNILTKHMDMFVMARTGVLALTWWNEQDETEAKRIGLILDAADKKKIKVCFHLEPYPSRNVQNLRENIVKLITRYGNHPAFYRKDGKPLFFIYDSYLIEPSEWEKLLSPGGSITIRNTAYDALMIGLWTSSPTVQRPFILNAHFDGFYTYFAATGFTYGSTPTNWVSMQKWAKENGKIFIPSVGPGYIDTRIRPWNGSVIRTRTDGQYYDAMYRKAIEAGVSAISITSFNEWHEGSQIEPAVPYTSSEFTYLDYENREPDYYLTRTAYWVGKFRESK | 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 | 0.217 | 6.66354 | 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 | 0.100967 |
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ | C[N@@H+](Cc1ccc2c(c1C(=O)O)OCO2)Cc1ccccc1C(=O)NCC1CCCCC1 | 595 | 3.225483 | C[N@H+](Cc1ccccc1C(=O)NCC1CCCCC1)Cc1ccc2c(c1C(=O)O)OCO2 | -2.103099 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COc1cc(OC)ccc1C[C@H]1SC(=S)NC1=O | 3.4 | 5.468521 | COc1ccc(C[C@H]2SC(=S)NC2=O)c(OC)c1 | -0.665135 |
DISAKDLRNIMYDHLPGFGTAFHQLVQVICKLGKDSNSLDIIHAEFQASLAEGDSPQCALIQITKRVPIFQDAAPPVIHIRSRGDIPRACQKSLRPVPPSPKIDRGWVCVFQLQDGKTLGLKI | OC(=O)Cc1ccc(cc1)N1C(=O)C(=C([C@@H]1c1ccccc1Cl)C(=O)c1ccccc1Cl)O | 1,049 | 2.979224 | O=C(O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@@H]2c2ccccc2Cl)cc1 | -2.26097 |
DKICLGHHAVSNGTKVNTLTERGVEVVNATETVERTNIPRICSKGKRTVDLGQCGLLGTITGPPQCDQFLEFSADLIIERREGSDVCYPGKFVNEEALRQILRESGGIDKEAMGFTYSGIRTNGATSSCRRSGSSFYAEMKWLLSNTDNAAFPQMTKSYKNTRKSPALIVWGIHHSVSTAEQTKLYGSGNKLVTVGSSNYQQSFVPSPGARTQVNGQSGRIDFHWLMLNPNDTVTFSFNGAFIAPDRASFLRGKSMGIQSGVQVDANCEGDCYHSGGTIISNLPFQNIDSRAVGKCPRYVKQRSLLLATGMKNVPEI | OC[C@H]([C@H]([C@@H]1O[C@](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)[C@@H]([C@H]([C@H]2O)O)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O | 0.4 | 6.39794 | CC(=O)N[C@@H]1[C@@H](O)C[C@](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -0.069304 |
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP | Clc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O | 0.62 | 6.207608 | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(Cl)cc(O)c12 | -0.191322 |
DRPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSSLTKQSEEGVTFKSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYFA | CNc1[nH]c2c(n1)c(CC[C@H]1O[C@H]([C@@H]([C@@H]1O)OC)OC)c1c(c2)c(=O)[nH]c(=N)[nH]1 | 0.276 | 6.559091 | CNc1nc2c(CC[C@H]3O[C@@H](OC)[C@H](OC)[C@@H]3O)c3[nH]c(=N)[nH]c(=O)c3cc2[nH]1 | 0.034006 |
EVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAG | SC[C@H](C(=O)N1CCC[C@@H]1C(=O)O)C | 20 | 4.69897 | C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O | -1.158478 |
DDDDKKTNWLKRIYRVRPCVKCKVAPRDWKVKNKHLRIYNMCKTCFNNSIDIGDDTYHGHVDWLMYADS | O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 0.45 | 6.346787 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.102097 |
DNPLGLIDPTTISVGTMGDAKPYAFTTADGNFTGFDIELFLNVAGRLGFKKEQVVFTGQEFSALMPSVANGRFDVAAAAIGTTAKRKETVDFSDGYLAGFLSVLTSEAGITDAAGLKGKRLGVVQGTLQEIYAEKNFAGTDLVKFPDNNSAVSALNNGTVDAHFLDFEAAKDYSARYPALKIAVNIPSFDAPAGFVIRKGNDALRNALDKGLKEAMQDGTWKKLHEKWFPGTPMPAAYLPK | NC(=O)CC[C@@H](C(=O)O)[NH2+]C[C@@]1(O)OC[C@H]([C@H]([C@@H]1O)O)O | 0.0741 | 7.130182 | NC(=O)CC[C@H]([NH2+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O | 0.400121 |
MSKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFEGINVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQHSKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHRDVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVDLQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLNAYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLLRYDHQERLTALEAMTHPYFQQVRAAENS | O=C1CCCCc2cnn3c2nc(Nc2cc(N1)ccc2)nc3NC1CC1 | 0.024 | 7.619789 | O=C1CCCCc2cnn3c(NC4CC4)nc(nc23)Nc2cccc(c2)N1 | 0.713997 |
DLDKIMTKMKNKSVINIDDVDDEELLAILYTSKQFEKILKNNEDSKYLENKVFCSVFLEPSTRTRCSFDAAILKLGSKVLNITDMNSTSFYKGETVEDAFKILSTYVDGIIYRDPSKKNVDIAVSSSSKPIINAGNGTGEHPTQSLLDFYTIHNYFPFILDRNINKKLNIAFVGDLKNGRTVHSLSKLLSRYNVSFNFVSCKSLNIPKDIVNTITYNLKKNNFYSDDSIKYFDNLEEGLEDVHIIYMTRIQKERYNQYKNAFILSNKTLENTRDDTKILHPLPRVNEIKVEVDSNPKSVYFTQAENGLYVRMALLYLIFSS | Oc1cc2ccccc2cc1O | 19.9 | 4.701147 | Oc1cc2ccccc2cc1O | -1.157082 |
PKLVLVRHGQSEWNEKNLFTGWVDVKLSAKGQQEAARAGELLKEKKVYPDVLYTSKLSRAIQTANIALEKADRLWIPVNRSWRLNERHYGDLQGKDKAETLKKFGEEKFNTYRRSFDVPPPPIDASSPFSQKGDERYKYVDPNVLPETESLALVIDRLLPYWQDVIAKDLLSGKTVMIAAHGNSLRGLVKHLEGISDADIAKLNIPTGIPLVFELDENLKPSKPSYYLDPEAAA | OC(=O)c1c(C(=O)O)c(C(=O)O)c(c(c1C(=O)O)C(=O)O)C(=O)O | 6 | 5.221849 | O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O | -0.823271 |
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPGDED | O=C(N[C@H](C(=O)N)CCC(=O)O)CCc1ccc(cc1)c1ccc(cc1)c1ccccc1 | 0.018 | 7.744728 | NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1 | 0.794093 |
SQFTTPVVTEMQVIPVAGHDSMLMNLSGAHAPFFTRNIVIIKDNSGHTGVGEIPGGEKIRKTLEDAIPLVVGKTLGEYKNVLTLVRNTFADRDAGGRGLQTFDLRTTIHVVTGIEAAMLDLLGQHLGVNVASLLGDGQQRSEVEMLGYLFFVGNRKATPLPYQSQPDDSCDWYRLRHEEAMTPDAVVRLAEAAYEKYGFNDFKLKGGVLAGEEEAESIVALAQRFPQARITLDPNGAWSLNEAIKIGKYLKGSLAYAEDPCGAEQGFSGREVMAEFRRATGLPTATNMIATDWRQMGHTLSLQSVDIPLADPHFWTMQGSVRVAQMCHEFGLTWGSHSNNHFDISLAMFTHVAAAAPGKITAIDTHWIWQEGNQRLTKEPFEIKGGLVQVPEKPGLGVEIDMDQVMKAHELYQKHGLGARDDAMGMQYLIPGWTFDNKRPCMVR | OC(=O)[C@H](C[C@@H]([C@H](C(=O)O)O)O)O | 1,000 | 3 | O=C(O)[C@@H](O)C[C@H](O)[C@@H](O)C(=O)O | -2.247652 |
MDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDKDYALKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLFDYAEHDLWHIIKFHRASKVQLPRGMVKSLLYQILDGIHYLHANWVLHRDLKPANILVMGEGPERGRVKIADMGFATFWYRAPELLLGARHYTKAIDIWAIGCIFAELLTSEPIFHCRQNPYHHDQLDRIFNVMGFPADKDWEDIKKMPEHSTLMKDFRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLTMDPIKRITSEQAMQDPYFLEDPLPTSDVFAGCQIPYPKREFL | Cc1ccc(cc1)n1nc(cc1NC(=O)NCC[NH+]1CCN(CC1)C(=O)Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)C(C)(C)C | 0.03 | 7.522879 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCC[NH+]2CCN(C(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)CC2)cc1 | 0.65187 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT | COc1nc(OC)ncc1c1nc(C(=O)NC(=N)N)c(nc1N1CCCCCC1)N | 0.042 | 7.376751 | COc1ncc(-c2nc(C(=O)NC(=N)N)c(N)nc2N2CCCCCC2)c(OC)n1 | 0.558191 |
DEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV | C[N+](=c1ccn(cc1)Cc1ccc(cc1)CCc1ccccc1)C | 0.4 | 6.39794 | C[N+](C)=c1ccn(Cc2ccc(CCc3ccccc3)cc2)cc1 | -0.069304 |
EVQLKESGPGLVQPSQSLSITCTVSGFSLTTYGVHWVRQSPGKGLEWLGVIWSGGSTDYNAAFISRLSISKDNSKSHVFFKMNSLQANDTAIYYCARMRITTDWFAYWGQGTLVTVSAAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRD | C=CCO[C@@]1(C[C@@H](O[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[C@@H](CO[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[C@@H](CO)O)O)C(=O)O)O)O)C(=O)O)[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)O | 0.781 | 6.107349 | C=CCO[C@]1(C(=O)O)C[C@@H](O[C@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)O2)[C@@H](O)[C@@H]([C@H](O)CO)O1 | -0.255596 |
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYEDMDDVVDADEYLI | COC1CCN(CC1)c1nccc(n1)Nc1ncc2c(c1)n(cc2)C1CCCC1 | 0.017 | 7.769551 | COC1CCN(c2nccc(Nc3cc4c(ccn4C4CCCC4)cn3)n2)CC1 | 0.810007 |
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP | Nc1cccc2c1cccc2S(=O)(=O)O | 64 | 4.19382 | Nc1cccc2c(S(=O)(=O)O)cccc12 | -1.482319 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVTFDDSQDKAVLKGGPLDGTYRLLQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTEGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLAECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Cc1ccccc1c1ccc(cc1)S(=O)(=O)N | 0.02 | 7.69897 | Cc1ccccc1-c1ccc(S(N)(=O)=O)cc1 | 0.764759 |
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.