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 |
|---|---|---|---|---|---|
KLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMSPLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMSWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGNEI | CCC(=O)O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C | 30 | 4.522879 | CCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCC(=O)O)[C@@H]3CC[C@@H]2C1 | -1.271366 |
GSAPKYIEHFSKFSPSPLSMKQFLDFSNACEKTSFTFLRQELPVRLANIMKEINLLPDRVLSTPSVQLVQSWYVQSLLDIMEFLDKDPEDHRTLSQFTDALVTIRNRHNDVVPTMAQGVLEYKDTYGDDPVSNQNIQYFLDRFYLSRISIRMLINQHTLIFDKHIGSIDPNCNVSEVVKDAYDMAKLLCDKYYMASPDLEIQEINAANSKQPIHMVYVPSHLYHMLFELFKNAMRATVESHESSLILPPIKVMVALGEEDLSIKMSDRGGGVPLRKIERLFSYMYSTAPGYGLPISRLYAKYFQGDLQLFSMEGFGTDAVIYLKALSTDSVERLPVYNKSAWRHYQTIQEAGDWCV | C[C@@H]1CN([C@H](CN1C(=O)c1ccc(cc1)C#N)C)C(=O)[C@](C(F)(F)F)(O)C | 0.0165 | 7.782516 | C[C@H]1CN(C(=O)c2ccc(C#N)cc2)[C@H](C)CN1C(=O)[C@@](C)(O)C(F)(F)F | 0.818318 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | NC(=N)C1=C[C@H]2C=C(N=C2C=C1Cl)c1cccc(c1O)c1ccccc1 | 85 | 4.070581 | N=C(N)C1=C[C@H]2C=C(c3cccc(-c4ccccc4)c3O)N=C2C=C1Cl | -1.561325 |
SDSNMLLNYVPVYVMLPLGVVNVDNVFEDPDGLKEQLLQLRAAGVDGVMVDVWWGIIELKGPKQYDWRAYRSLLQLVQECGLTLQAIMSFHQCGGNVGDIVNIPIPQWVLDIGESNHDIFYTNRSGTRNKEYLTVGVDNEPIFHGRTAIEIYSDYMKSFRENMSDFLESGLIIDIEVGLGPAGELRYPSYPQSQGWEFPGIGEFQCYDKYLKADFKAAVARAGHPEWELPDDAGKYNDVPESTGFFKSNGTYVTEKGKFFLTWYSNKLLNHGDQILDEANKAFLGCKVKLAIKVSGIHWWYKVENHAAELTAGYYNLNDRDGYRPIARMLSRHHAILNFVCLEMRDSEQPSDAKSGPQELVQQVLSGGWREDIRVAGENALPRYDATAYNQIILNARPQGVNNNGPPKLSMFGVTYLRLSDDLLQKSNFNIFKKFVLKMHADQDYCANPQKYNHAITPLKPSAPKIPIEVLLEATKPTLPFPWLPETDMKVDG | OC[C@H]1OC(=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 | 10,450 | 1.980884 | O=C1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | -2.900985 |
LSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLKIHCAVKSLNRGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKFLASKKFVHRDLAARNCMLDEKFTVKVADFGKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATYVNVK | CCOc1ccn(c(=O)c1C(=O)Nc1ccc(c(c1)F)Oc1ccnc(c1Cl)N)c1ccc(cc1)F | 0.0046 | 8.337242 | CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1 | 1.173942 |
MEKYHGLEKIGEGTYGVVYKAQNNYGETFALKKIRLEKEDEGIPSTTIREISILKELKHSNIVKLYDVIHTKKRLVLVFEHLDQDLKKLLDVCEGGLESVTAKSFLLQLLNGIAYCHDRRVLHRDLKPQNLLINREGELKIADFGLARAFGIVTLWYRAPDVLMGSKKYSTTIDIWSVGCIFAEMVNGTPLFPGVSEADQLMRIFRILGTPNSKNWPNVTELPKYDPNFTVYEPLPWESFLKGLDESGIDLLSKMLKLDPNQRITAKQALEHAYFKE | OC[C@@H](C(C)C)Nc1nc(Nc2ccc(c(c2)Cl)C(=O)O)c2c(n1)n(cn2)C(C)C | 0.13 | 6.886056 | CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1 | 0.243617 |
SPLPWCPHLVAVCPIPAAGLDVTQPCGDCGTIQENWVCLSCYQVYCGRYINGHMLQHHGNSGHPLVLSYIDLSAWCYYCQAYVHHQALLDVKNIAHQNKF | COc1nc2ccccc2nc1CCC(=O)O | 45 | 4.346787 | COc1nc2ccccc2nc1CCC(=O)O | -1.384255 |
LSVHQLAAQGEMLYLATRIEQENVINHTDEEGFTPLMWAAAHGQIAVVEFLLQNGADPQLLGKGRESALSLACSKGYTDIVKMLLDCGVDVNEYDWNGGTPLLYAVHGNHVKCVKMLLESGADPTIETDSGYNSMDLAVALGYRSVQQVIESHLLKLL | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C)CC(C)C)CCCC[NH3+])CC(C)C | 4.9 | 5.309804 | CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)[NH3+])[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O | -0.766885 |
SPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPNF | N#Cc1ccc(nn1)N1CCN(CC1)C(=O)Cc1ccc(cc1)C(C)C | 0.000203 | 9.692504 | CC(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1 | 2.042771 |
TRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSFLDINSNLECAWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSNDLGVSHANYVNAVKTPASRAKFAQSCVRIMKDYGFDGVDIDWEYPQAAEVDGFIAALQEIRTLLNQQTITDGRQALPYQLTIAGAGGAFFLSRYYSKLAQIVAPLDYINLMTYDLAGPWEKVTNHQAALFGDAAGPTFYNALREANLGWSWEELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVSGGNGGQYSSHSTPGEDPYPSTDYWLVGCEECVRDKDPRIASYRQLEQMLQGNYGYQRLWNDKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVMFWHLGQDNRNGDLLAALDRYFNAADYDDSQLDMGTGLRYTGVGPGNLPIMTAPAYVPGTTYAQGALVSYQGYVWQTKWGYITSAPGSDSAWLKVGRVA | O=C[C@H]1CCC[NH2+]1 | 650 | 3.187087 | O=C[C@H]1CCC[NH2+]1 | -2.127714 |
MVSFRLSGATSSSYGVFISNLRKALPNERKLYDIPLLRSSLPGSQRYALIHLTNYADETISVAIDVTNVYIMGYRAGDTSYFFNEASATEAAKYVFKDAMRKVTLPYSGNYERLQTAAGKIRENIPLGLPALDSAITTLFYYNANSAASALMVLIQSTSEAARYKFIEQQIGKRVDKTFLPSLAIISLENSWSALSKQIQIASTNNGQFESPVVLINAQNQRVTITNVDAGVVTSNIALLLNRNNMA | CSCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)Cc1ccccc1)CC(C)C)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CC(=O)O)CC(=O)O | 0.00037 | 9.431798 | CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O | 1.875638 |
VSESQLKKMVSKYKYRDLTVRETVNVITLYKDLKPVLDSYGTGSRELMNLTGTIPVPYRGNTYNIPICLWLLDTYPYNPPICFVKPTSSMTIKTGKHVDANGKIYLPYLHEWKHPQSDLLGLIQVMIVVFGDEPPVFSRP | OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1[NH2+]CCC1)CCC(=O)O)C)C | 130 | 3.886057 | C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O | -1.679619 |
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA | OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc(cc2)C)[C@@H]([C@H]([C@@H]1O)O)O | 2.3 | 5.638272 | Cc1ccc(C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | -0.556311 |
EVQLVESGGGLVQPGGSLRLSCAASGYTFTENTVHWVRQAPGKGLEWIGGINPYYGGSIFSPKFKGRFTISADTSKNTAYLQMNSLRAEDTAVYYCARRAGAYYFDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK | CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccc(cc1)OP(=O)(O)O)[NH3+])C | 0.0572 | 7.242604 | CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O | 0.472192 |
SELRIILVGKTGTGKSAAGNSILRKQAFESKLGSQTLTKTCSKSQGSWGNREIVIIDTPDMFSWKDHCEALYKEVQRCYLLSAPGPHVLLLVTQLGRYTSQDQQAAQRVKEIFGEDAMGHTIVLFTHKEDLGSLMDYMHDSDNKALSKLVAACGGRICAFNNRAEGSNQDDQVKELMDCIEDLLMEKNGDHYTNGLYSLIQRSKCGPV | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O | 0.04 | 7.39794 | N=c1[nH]c(=O)c2ncn([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 | 0.571775 |
SISRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQSMIPQCQGLMEKFQF | CCc1c(Nc2ccc(cc2)CC(=O)O)nc(nc1C)c1ccc(s1)Cl | 0.032 | 7.49485 | CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)O)cc1 | 0.633902 |
FNLDVDSPAEYSGPEGSYFGFAVDFFVPSRMFLLVGAPKANTTQPGIVEGGQVLKCDWSSTRRCQPIEFDATGNRDYAKDDPLEFKSHQWFGASVRSKQDKILACAPLYHWRTEMKQEREPVGTCFLQDGTKTVEYAPCRSQDIDADGQGFCQGGFSIDFTKADRVLLGGPGSFYWQGQLISDQVAEIVSKYDPNVYSIKYNNQLATRTAQAIFDDSYLGYSVAVGDFNGDGIDDFVSGVPRAARTLGMVYIYDGKNMSSLYNFTGEQMAAYFGFSVAATDINGDDYADVFIGAPLFMDRGSDGKLQEVGQVSVSLQRASGDFQTTKLNGFEVFARFGSAIAPLGDLDQDGFNDIAIAAPYGGEDKKGIVYIFNGRSTGLNAVPSQILEGQWAARSCPPSFGYSMKGATDIDKNGYPDLIVGAFGVDRAILYRARPVITVNAGLEVYPSILNQDNKTCSLPGTALKVSCFNVRFCLKADGKGVLPRKLNFQVELLLDKLKGAIRRALFLYSRSPSHSKNMTISRGGLMQCEELIAYLRDESEFRDKLTPITIFMEYRLDYRTAADTTGLQPILNQFTPANISRQAHILL | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC1=NC=NC1)NC=O)CCCNC(=N)N)CC(=O)O)CC(C)C)CCCNC(=N)N)CC(C)C | 0.0085 | 8.070581 | CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC1=NC=NC1)NC=O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(N)=O | 1.002991 |
GDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGVGYSLFLVAAHEFGHALGLDHSSVPEALMYPMYRFTEGPPLHKDDVNGIRHLYG | ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)c1ccc(cc1)OC)OC(C)C)CCN1C(=O)c2c(C1=O)cccc2 | 0.00043 | 9.366531 | COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1 | 1.833797 |
SIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCPT | OCc1cc(ccc1CC(=O)O)/C=C(/C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)\NC(=O)C | 2.2 | 5.657578 | CC(=O)N/C(=C\c1ccc(CC(=O)O)c(CO)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O | -0.543935 |
KMDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDKDYALKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLFDYAEHDLWHIIKFHRASKALPRGMVKSLLYQILDGIHYLHANWVLHRDLKPANILVMGEGPERGRVKIADMVTFWYRAPELLLGARHYTKAIDIWAIGCIFAELLTSEPIFHCRNPYHHDQLDRIFNVMGFPADKDWEDIKKMPEHSTLMKDFRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLTMDPIKRITSEQAMQDPYFLEDPLPTSDVFAGCQIPYPKREFL | O=C(Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)NCC[NH+]1CCOCC1 | 1.82 | 5.739929 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCC[NH+]2CCOCC2)cc1 | -0.491141 |
ALTQPASVSGSPGQSITISCTGTSSDVGSNNYVSWYQQHPGKAPKLMIYGGSNRPSGVSNRFSGSKSGNTASLTISGLQAEDEADYYCRSWDSNLSYSVFGGGTKLTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPT | C/C(=C\C=C\C1=[N+](CCS(=O)(=O)O)c2c(C1(C)C)cc(cc2)S(=O)(=O)O)/C=C/C=C\1/N(CCS(=O)(=O)O)c2c(C1(C)C)cc(cc2)S(=O)(=O)O | 0.000011 | 10.958608 | CC(/C=C/C=C1/N(CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C)=C\C=C\C1=[N+](CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C | 2.854444 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | COc1ccccc1Oc1nccc(n1)c1c(ncn1C1CC[NH2+]CC1)c1ccc(cc1)F | 13 | 4.886056 | COc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1 | -1.038541 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | CCCN(C(=O)c1cc(C)cc(c1)C(=O)N[C@H]([C@@H]([C@@H]1[NH2+]CCN(C1=O)Cc1ccccc1)O)Cc1cc(F)cc(c1)F)CCC | 0.003 | 8.522879 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | 1.292949 |
RVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIMECVDSERRPHFPQFDYSASS | CCOCCN(S(=O)(=O)c1c(C)cccc1C)C[C@H](C[N@H+]1CCC[C@]2(C1)CC(=O)c1c(O2)ccc(c1)O)O | 0.3 | 6.522879 | CCOCCN(C[C@@H](O)C[N@H+]1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C | 0.010792 |
VLVPNLNPTPENLEVVGDGFKITSSINLVGEEEADENAVNALREFLTANNIEINSENDPNSTTLIIGEVDDDIPELDEALNGTTAENLKEEGYALVSNDGKIAIEGKDGDGTFYGVQTFKQLVKESNIPEVNITDYPTVSARGIVEGFYGTPWTHQDRLDQIKFYGENKLNTYIYAPKDDPYHREKWREPYPESEMQRMQELINASAENKVDFVFGISPGIDIRFDGDAGEEDFNHLITKAESLYDMGVRSFAIYWDDIQDKSAAKHAQVLNRFNEEFVKAKGDVKPLITVPTEYDTGAMVSNGQPRAYTRIFAETVDPSIEVMWTGPGVVTNEIPLSDAQLISGIYNRNMAVWWNYPVTDYFKGKLALGPMHGLDKGLNQYVDFFTVNPMEHAELSKISIHTAADYSWNMDNYDYDKAWNRAIDMLYGDLAEDMKVFANHSTRMDNKTWAKSGREDAPELRAKMDELWNKLSSKEDASALIEELYGEFARMEEACNNLKANLPEVALEECSRQLDELITLAQGDKASLDMIVAQLNEDTEAYESAKEIAQNKLNTALSSFAVISEKVAQSFIQEALSFDLTLI | OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)N([NH2+]O)C | 30 | 4.522879 | CN([NH2+]O)C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O | -1.271366 |
AIGGAVKLSISYRNGTLFIMVMHIKDLVTEDGADPNPYVKTYLLPDNHKTSKRKTKISRKTRNPTFNEMLVYSGYSKETLRQRELQLSVLSAESLRGNFFLGGVTLPLKDFNLSKETVKWYQLTAA | OP(=O)(O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O | 1.1 | 5.958607 | O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O | -0.350951 |
GKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLAGSENINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNK | CCN(C(=O)c1c(sc2c1CCCC2)NC(=O)c1cccs1)CC | 1.7 | 5.769551 | CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2 | -0.472151 |
IIGGTECKPHSRPYMAYLEIVTSNGPSKFCGGFLIRRNFVLTAAHCAGRSITVTLGAHNITEEEDTWQKLEVIKQFRHPKYNTSTLHHDIMLLKLKEKASLTLAVGTLPFPSQKNFVPPGRMCRVAGWGRTGVLKPGSDTLQEVKLRLMDPQACSHFRDFDHNLQLCVGNPRKTKSAFKGDSGGPLLCAGAAQGIVSYGRSDAKPPAVFTRISHYQPWINQILQAN | OC(=O)CCCn1c(=O)n(c2c1cccc2)Cc1csc2c1c(C)ccc2 | 0.18 | 6.744728 | Cc1cccc2scc(Cn3c(=O)n(CCCC(=O)O)c4ccccc43)c12 | 0.153014 |
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA | OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cc(C#C)c(=O)[nH]c1=O | 4.3 | 5.366531 | C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O | -0.730518 |
GFVFTTVKENPITSVKNQNRAGTCWCYSSYSFLESELLRMGKGEYDLSEMFTVYNTYLDRADAAVRTHGDVSFSQGGSFYDALYGMETFGLVPEEEMRPGMMYADTLSNHTELSALTDAMVAAIAKGKLRKLQSDENNAMLWKKAVAAVHQIYLGVPPEKFTYKGKEYTPKSFFESTGLKASDYVSLTSYTHHPFYTQFPLEIQDNWRHGMSYNLPLDEFMEVFDNAINTGYTIAWGSDVSESGFTRDGVAVMPDDEKVQELSSDMAHWLKLKPEEKKLNTKPQPQKWCTQAERQLAYDNYETTDDHGMQIYGIAKDQEGNEYYMVKNSWGTNSKYNGIWYASKAFVRYKTMNIVVHKDALPKAIKAKLGIK | CC(=O)[C@@H](NC(=O)C[NH3+])CCCNC(=N)N | 0.683 | 6.165579 | CC(=O)[C@H](CCCNC(=N)N)NC(=O)C[NH3+] | -0.218266 |
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKP | SC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)[C@H](O)C)CC(=O)N)CCC(=O)N)CC1=NC=NC1)NC(=O)[C@H](Cc1ccccc1)[NH3+] | 10 | 5 | C[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CS)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(N)=O | -0.965494 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARN | CCCN(S(=O)(=O)C1=CC=C2C(=NC(=N2)c2ccccc2)C1)CCC | 0.204 | 6.69037 | CCCN(CCC)S(=O)(=O)C1=CC=C2N=C(c3ccccc3)N=C2C1 | 0.118167 |
SSNDNIELVDFQNIMFYGDAEVGDNQQPFTFILDTGSANLWVPSVKCTTAGCLTKHLYDSSKSRTYEKDGTKVEMNYVSGTVSGFFSKDLVTVGNLSLPYKFIEVIDTNGFEPTYTASTFDGILGLGWKDLSIGSVDPIVVELKNQNKIENALFTFYLPVHDKHTGFLTIGGIEERFYEGPLTYEKLNHDLYWQITLDAHVGNIMLEKANCIVDSGTSAITVPTDFLNKMLQNLDVIKVPFLPFYVTLCNNSKLPTFEFTSENGKYTLEPEYYLQHIEDVGPGLCMLNIIGLDFPVPTFILGDPFMRKYFTVFDYDNHSVGIALAKKNL | CC(C[C@@H]([C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@H](CC(=O)O)O)CC(C)C)C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)C | 0.000006 | 11.221848 | CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C | 3.023202 |
MKFTVEREHLLKPLQQVSGPLPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNVSYVLDVLNALKCENVRMMLTDSVSSVQIEDAASQSAAYVVMPMRL | OC(=O)C1=C[C@@H]2N=c3c(=C2C=C1Cl)cccc3 | 216 | 3.665546 | O=C(O)C1=C[C@@H]2N=c3ccccc3=C2C=C1Cl | -1.820984 |
GKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLAGSEAGNINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNKPE | Cc1ccc2c(c1)[C@@H]1CCN([C@@H]([C@H]1N2)c1cccc(c1)O)C(=O)C | 0.2 | 6.69897 | CC(=O)N1CC[C@H]2c3cc(C)ccc3N[C@@H]2[C@H]1c1cccc(O)c1 | 0.12368 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH | CCc1sc2c(c1c1ccccc1C)c(ncn2)N[C@@H](C(=O)O)Cc1ccccc1 | 0.34 | 6.468521 | CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccccc1C | -0.024056 |
QDSTSDLIPAPPLSKVPLQQNFQDNQFHGKWYQVGRAGNAAPREDKDLLKMTAQTYELKEDKSYNVTAVRFRKKMCEYLTMTFVPGSQPGEFTLGNIKSYPGLTSYLVRVVSTNYNQHAMVFFKKVQQNREYFSISLLGRTKELASELKENFIRFSKSLGLPENHIVFPVPIDQCIDGSA | OC(=O)C[NH+]([C@H](Cc1ccc(cc1)NC(=S)N)C[N@@H+]([C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O | 0.000234 | 9.630784 | NC(=S)Nc1ccc(C[C@H](C[N@H+](CC(=O)O)[C@H]2CCCC[C@@H]2[NH+](CC(=O)O)CC(=O)O)[NH+](CC(=O)O)CC(=O)O)cc1 | 2.003204 |
LELRLKSPVGAEPAVYPWPLPVYHDAAHEIIETIRWVCEEIPDLKLAMENYVLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGNTRPSTGLLRHILQQVYNHSVTDPNNYEPFSPEVYGETSFDLVAQMIDEIKMTDDDLFVDLGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKWYGKKHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFANMKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKSWTGKPVSYYLHTIDRTILENYFSSLKNP | COc1nc(Nc2cc(ccc2N[C@H](c2ncccc2Cl)c2cccc3c2OC(O3)(F)F)S(=O)(=O)C)nc(n1)N1CC[NH2+]CC1 | 0.00011 | 9.958608 | COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)nc(N2CC[NH2+]CC2)n1 | 2.213365 |
APDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM | N=Cc1nc(NC2CCCCC2)c2c(n1)n(cn2)CC[N@@H+]1CC[N@H+](CC1)C | 0.006 | 8.221848 | C[NH+]1CC[NH+](CCn2cnc3c(NC4CCCCC4)nc(C=N)nc32)CC1 | 1.099965 |
ATPHINAEMGDFADVVLMPGDPLRAKYIAETFLEDAREVNNVRGMLGFTGTYKGRKISVMGHGMGIPSCSIYTKELITDFGVKKIIRVGSCGAVLPHVKLRDVVIGMGACTDSKVNRIRFKDHDFAAIADFDMVRNAVDAAKALGIDARVGNLFSADLFYSPDGEMFDVMEKYGILGVEMEAAGIYGVAAEFGAKALTICTVSDHIRTHEQTTAAERQTTFNDMIKIALESVLLGDK | O=c1[nH]cnc2c1cc[nH]2 | 130 | 3.886057 | O=c1[nH]cnc2[nH]ccc12 | -1.679619 |
REDKVPWFPRKVSELDKCHHLVTPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS | C[C@@H]([C@@H](C1=Nc2c(NC1)nc([nH]c2=O)N)O)O | 70 | 4.154902 | C[C@H](O)[C@H](O)C1=Nc2c(nc(N)[nH]c2=O)NC1 | -1.507268 |
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | COC(=O)Nc1ccc2-c3cnc([nH]3)[C@@H](NC(=O)/C=C/c3cc(Cl)ccc3n3cnnn3)Cc3nc(CCC(=O)Nc2c1)c(F)cc3 | 0.00002 | 10.69897 | COC(=O)Nc1ccc2c(c1)NC(=O)CCc1nc(ccc1F)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1 | 2.687995 |
SMKTVFSPLHSRRHVKTELDGGLLIEPHEKPSRAETILARVKDQALGEILEPEEFGLGPVKRVHTADYVSFLETCWDEWVAAGKRGEAIPTFWVGRGMRARLPKDIDGRLGYYSLGADTSISDGTWEAARASANVALTAQKLVAEGERAAFALCRPPGHHAHADVFGGYCFFNNAAIAAQAFRDQGYGKVAVLDVDFHHGNGTQAIFYDRSDVLTISLHGDPDLVFPHFLGFEDETGEGDGEAYNLNIVFPPDTPFSIWSQGLEKACERIRTFAPDALVVALGVDTFEEDPISFFKLTSGDYLKLGKRLEQLGLPTVFTMEGGYDVDAIGVNAVNVMQGFEGK | ONC(=O)CCCCC[NH3+] | 410 | 3.387216 | [NH3+]CCCCCC(=O)NO | -1.999416 |
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADTLSGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS | COCCOc1ccc(cc1)Nc1ncc(c(n1)NC1CC1)Cl | 0.0059 | 8.229148 | COCCOc1ccc(Nc2ncc(Cl)c(NC3CC3)n2)cc1 | 1.104645 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQ | Brc1c(OCc2ccccc2)ccn(c1=O)Cc1ccccc1 | 0.68 | 6.167491 | O=c1c(Br)c(OCc2ccccc2)ccn1Cc1ccccc1 | -0.21704 |
MKIAIPKERRPGEDRVAISPEVVKKLVGLGFEVIVEQGAGVGASITDDALTAAGATIASTAAQALSQADVVWKVQRPMTAEEGTDEVALIKEGAVLMCHLGALTNRPVVEALTKRKITAYAMELMPAISRAQSMDILSSQSNLAGYRAVIDGAYEFARAFPMMMTAAGTVPPARVLVFGVGVAGLQAIATAKRLGAVVMATDVRAATKEQVESLGGKFITKQAEAVLKELVKTDIAITTALIPGKPAPVLITEEMVTKMKPGSVIIDLAVEAGGNCPLSEPGKIVVKHGVKIVGHTNVPSRVAADASPLFAKNLLNFLTPHVDKDTKTLVMKLEDETVSGTCVTRDGAIVHPAL | O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 700 | 3.154902 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -2.148347 |
TLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYG | COc1ccc(cc1)S(=O)(=O)N(c1c(C)cccc1C(=O)NO)Cc1cccnc1 | 0.033 | 7.481486 | COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cccc2C(=O)NO)cc1 | 0.625334 |
SPRTVEEIFKDYSARRAALLRALTKDVDDFYSQCDPEKENLCLYGHPNESWEVNLPAEEVPPELPEPALGINFARDGMQRKDWLSLVAVHSDCWLLSVSFYFGARLNRNERKRLFSLINDLPTLFDVVTGRK | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CO)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](O)C)[NH3+])CCC(=O)N)CCCNC(=N)N | 0.43 | 6.366531 | C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)[C@@H](C)O)C(=O)O | -0.089439 |
HLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGAPRLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSR | OC[C@@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N)NC(=O)[C@H](Cc1cncn1CCCCCCCCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C)CC(C)C | 0.017 | 7.769551 | CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O | 0.810007 |
VQLVESEAEVKKPGSSVKVSCKASGGTFSSYAISWVRQAPGQGLEWMGGTIPIFGTADYAQEFQGRVTITTDESTSTAYMELSGLRSEDTAVYYCVLLGTTMVTGHYFDYWGQGTLVTVNFMLTQPPSASGTPGQSVTISCSGSGSNIGNNKVNWYQQLPGTAPKLLIYSNNQRPSGVPDRFSGSKSGTSASLAISGLQSEDEADYYCAAWDDGLSGYVFGTGTKLTVLAA | [NH3+]CCOCCOCCNC(=O)CCC(=O)NCCCN1CC=C(c2c1cccc2)C[C@@H]1Sc2c(N1CCCS(=O)(=O)O)cccc2 | 0.0019 | 8.721247 | [NH3+]CCOCCOCCNC(=O)CCC(=O)NCCCN1CC=C(C[C@@H]2Sc3ccccc3N2CCCS(=O)(=O)O)c2ccccc21 | 1.420119 |
GAMGSIVSLLGIKVLNNPAKFTDPYEFEITFECLESLKHDLEWKLTYVGSSRSLDHDQELDSILVGPVPVGVNKFVFSADPPSAELIPASELVSVTVILLSCSYDGREFVRVGYYVNNEYDEEELRENPPAKVQVDHIVRNILAEKPRVTRFNIVWDNENEGDLYPPEQPGV | [NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)C)CCCC[NH3+])C)CCCC[NH3+])CCCC[NH3+])CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH3+])C)CCSC)CC(C)C | 7.78 | 5.10902 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O | -0.895603 |
MQKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEERVALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVHQALMAKLAV | Cc1cc(Nc2ccc(c(c2)Cl)C)n2c(n1)nc(n2)Cc1ccccc1 | 4.4 | 5.356547 | Cc1cc(Nc2ccc(C)c(Cl)c2)n2nc(Cc3ccccc3)nc2n1 | -0.736919 |
DQTSYGDEIDKFWLTQYVIHRESYDFYSVQVDYTAVGLMSTPNVAESYQSKFKGRNGLDKVLGDSETTRVKINSVILDKPHGVATIRFTTVRRVRSNPVDDQPQRWIAIMGYEYKSLAMNAEQRYVNPLGFRVTSYRVNPE | Clc1nccc(c1)C(=O)O | 32 | 4.49485 | O=C(O)c1ccnc(Cl)c1 | -1.289335 |
RGGSPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDL | [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)N1CCC[C@H]1C(=O)N[C@H](C=O)C)C)CC(C)C)CC(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1[NH2+]CCC1)CO)CC(C)C)CC(C)C)CCCC[NH3+] | 1.7 | 5.769551 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C=O | -0.472151 |
PLELTQSRVQKIWVPVDHRPSLPRSNSPTVIVMVGLPARGKTYISKKLTRYLNWIGVPTKVFNVGEYRREAVKQYSSYNFFRPDNEEAMKVRKQCALAALRDVKSYLAKEGGQIAVFDATNTTRERRHMILHFAKENDFKAFFIESVCDDPTVVASNIMEVKISSPDYKDCNSAEAMDDFMKRISCYEASYQPLDPDKCDRDLSLIKVIDVGRRFLVNRVQDHIQSRIVYYLMNIHVQPRTIYLCRHGENEHNLQGRIGGDSGLSSRGKKFASALSKFVEEQNLKDLRVWTSQLKSTIQTAEALRLPYEQWKALNEIDAGVCEELTYEEIRDTYPEEYALREQDKYYYRYPTGESYQDLVQRLEPVIMELERQENVLVICHQAVLRCLLAYFLDKSAEEMPYLKCPLHTVLKLTPVAYGCRVESIYLNVESVCTHRERS | N#Cc1c(N)n(c2c1cc(cc2)Oc1ccc(cc1)NC(=O)C[NH3+])Cc1ccccc1 | 0.104 | 6.982966 | N#Cc1c(N)n(Cc2ccccc2)c2ccc(Oc3ccc(NC(=O)C[NH3+])cc3)cc12 | 0.305744 |
MEEAYLALGKKILEEGHFKEDRTGTGTYSLFGYQMRFDLAKGFPLLTTKRVPFGLIKSELLWFLKGDTNIRYLLERNNHIWDEWAFERYVKSADYQGEEHQKFCDAILNDAEFAEKYGELGNIYGAQWRHWETKDGSFIDQLANVIEMIKTNPDSRRLIVSAWNPEDVPSMALPPHTMFQFYVNEGKLSCQLYQRSADVFLGVPFNIASYALLTHLIAHETGLEVGEFVHTLGDAHLYQNHVEQMQEQLSREVRSFPTLVLNPDKASVFDFDMEDIKVEGYDPHPTIKAPI | O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(F)c(=O)[nH]c1=O | 0.074 | 7.130768 | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1F | 0.400497 |
EWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE | COc1cn(nc(c1=O)c1ccnn1c1ccccc1)c1ccc2c(c1F)C(C)(C)C(=O)N2CC1CC1 | 0.00008 | 10.09691 | COc1cn(-c2ccc3c(c2F)C(C)(C)C(=O)N3CC2CC2)nc(-c2ccnn2-c2ccccc2)c1=O | 2.302027 |
GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT | COc1ccccc1[C@H]([C@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)C)CCCNC(=N)N)COP(=O)(O)O)CC(C)C)c1ccccc1 | 3.6 | 5.443697 | COc1ccccc1[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)[C@@H](C)O | -0.681049 |
EAVVISGRKLAQQIKQEVRQEVEEWVASGNKRPHLSVILVGENPASHSYVLNKTRAAAVVGINSETIMKPASISEEELLNLINKLNNDDNVDGLLVQLPLPEHIDERRICNAVSPDKDVDGFHVINVGRMCLDQYSMLPATPWGVWEIIKRTGIPTLGKNVVVAGRSKNVGMPIAMLLHTDGAHERPGGDATVTISHRYTPKEQLKKHTILADIVISAAGIPNLITADMIKEGAAVIDVGINRVHDKPKLVGDVDFEGVRQKAGYITPVPGGVGPMTVAMLMKNTIIAAKKVLR | O=c1nc([nH]c2c1CN(CC2)C(=O)c1ccc2c(c1)CS(=O)(=O)N2)c1ccccc1 | 8.3 | 5.080922 | O=C(c1ccc2c(c1)CS(=O)(=O)N2)N1CCc2[nH]c(-c3ccccc3)nc(=O)c2C1 | -0.913617 |
DCHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGDELARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSR | OC[C@@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)O)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C)CC(C)C | 0.445 | 6.35164 | CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O | -0.098986 |
NYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQGKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCEMYPGNASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPSSAHRQLVCHVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAGLACRVKHSSLGGQDIILYW | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)OCc1ccc(cc1)C(C)(C)C | 0.0071 | 8.148742 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(C(C)(C)C)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC | 1.053098 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC[C@@H](CN(S(=O)(=O)[C@@H]1CC[C@@H](CC1)[C@@H](CO)O)C[C@H]([C@@H](NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)CC1CCCCC1)O)C | 0.000504 | 9.297569 | CC[C@H](C)CN(C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)[C@H]1CC[C@@H]([C@H](O)CO)CC1 | 1.789587 |
VFKKVLLTGTSEESFTAAADDAIDRAEDTLDNVVWAEVVDQGVAIGAVEERTYQTEVQVAFEL | OC[C@H]([C@H]([C@H](Cn1c2-c(nc3c1cc(C)c(c3)C)c(=O)[nH]c(=O)n2)O)O)O | 0.036 | 7.443697 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C | 0.601109 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGV | COc1cc2CN(Cc3cc(OC)ccc3OC)C(=O)Nc2cc1OS(=O)(=O)N | 2.5 | 5.60206 | COc1ccc(OC)c(CN2Cc3cc(OC)c(OS(N)(=O)=O)cc3NC2=O)c1 | -0.579526 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGY | CCCO[C@H]1C[NH2+][C@H](C1)[C@H]([C@H](Cc1cc(F)cc(c1)F)NC(=O)[C@@H](N1CC[C@@](C1=O)(CC(C)C)NC(=O)C)CCc1ccccc1)O | 0.0014 | 8.853872 | CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1 | 1.505142 |
HISSQQHEKAIKSYFDEAQTQGVIIIKEGKNLSTYGNALARANKEYVPASTFKMLNALIGLENHKATTNEIFKWDGKKRTYPMWEKDMTLGEAMALSAVPVYQELARRTGLELMQKEVKRVNFGNTNIGTQVDNFWLVGPLKITPVQEVNFADDLAHNRLPFKLETQEEVKKMLLIKEVNGSKIYAKSGWGMGVTPQVGWLTGWVEQANGKKIPFSLNLEMKEGMSGSIRNEITYKSLENLGII | CC1=C[C@@H](C(=O)N)N2C[C@@H]1N(OS(=O)(=O)O)C2=O | 0.36 | 6.443697 | CC1=C[C@@H](C(N)=O)N2C[C@@H]1N(OS(=O)(=O)O)C2=O | -0.03997 |
DNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIE | O=C[C@@H](NC(=O)[C@H](C(C)C)NC(=O)C)CC(=O)O | 0.0177 | 7.752027 | CC(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C | 0.798772 |
KIRPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKAMIVRNAKDTAHTKAERNILEEVKHPFIVDLIYAFQTGGKLYLILEYLSGGELFMQLEREGIFMEDTACFYLAEISMALGHLHQKGIIYRDLKPENIMLNHQGHVKLTDFGLCKESIHDTHTFCGTIEYMAPEILMRSGHNRAVDWWSLGALMYDMLTGAPPFTGENRKKTIDKILKCKLNLPPYLTQEARDLLKKLLKRNAASRLGAGPGDAGEVQAHPFFRHINWEELLARKVEPPFKPLLQ | CCc1cncnc1N1CC[NH+](CC1)CC1=NC2=CC=C(CC2=N1)C(F)(F)F | 0.015 | 7.823909 | CCc1cncnc1N1CC[NH+](CC2=NC3=CC=C(C(F)(F)F)CC3=N2)CC1 | 0.844854 |
GILPAPEKSSKVSEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMP | ONC(=O)c1ccc(cc1)c1csc2c1O[C@H](CC2=O)[NH+]1CCOCC1 | 0.235 | 6.628932 | O=C(NO)c1ccc(-c2csc3c2O[C@@H]([NH+]2CCOCC2)CC3=O)cc1 | 0.07878 |
WALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPRGEVYKELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSK | Clc1ccc2-c3nc(ncc3C[NH2+][C@H](c2c1)c1c(F)cccc1F)Nc1ccc(cc1)C(=O)O | 0.0065 | 8.187087 | O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2[C@H](c2c(F)cccc2F)[NH2+]C3)cc1 | 1.07768 |
ARPRVLTGDRPTGALHLGHLAGSLQNRVRLQDEAELFVLLADVQALTDHFDRPEQVRENVLAVALDYLAAGLDPQKTTCVVQSAVPELAELTVYFLNLVTVSHLRQNPTVKAEIAQKGYGERVPAGFFVYPVSQAADIAAFGATLVPVGDDQLPMLEQTREIVRRFNALYAPVLAEPQAQLSRVPRLPGLDGQAKMSKSLGNAIALGDSADEVARKVMGMYTDPGHLRASDPGRVEGNPVFTFLDAFDPDPARVQALKDQYRAGGLGDVKVKKHLIDVLNGVLAPIRTRRAEYERDPDAVLRFVTEGTARGREVAAQTLGQVRRAMRLFGH | 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 | 10 | 5 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.965494 |
DKISHKIDIPDSAWTIGIGEKFKNAGHPNVKYPMIDDSYVQGAPLGGFGAGTIGRTYNGGFSRWHLEIGKNKYTTVYANQFSVFQKVEGNKDGVAQVLYAGEPGYLSSWKWDYPKESGMYYALYPNSWYTYTNKDLPVQLAVKQFSPIIPYNYKETSYPVAVFKWTAYNPTNKNVDVSIMFTWQNMIGFFGKQVNVNSGNFNKIIKDKSEIVAAVMGNISNDNEEWNGEYSIGVKKVPGVDISYKAKFVTTGDGSDLWHEFSKNGILDNKDDETPTKQDGIGSAIAVNFKLQPGQTIEVPFALSWDLPIMKFGGGDKWYKMYTKYFGKNGKNSFAILKEALNNYQKWEKMIDDWQKPILSNKSKPDWYKTALFNELYYLADGGTAWENGKVGERTNNMFGLLECFDYNYYETLDVRFYGSFPLVMLWPDIEKQVMRQFADTINVQDSSEFKVGSNGAMAVKKVQGMIPHDLGSSYALPWIKINAYDWQNPNIWKDLNSKYVLLVYRDYVLTGKTDKEFLKYTWKSVKTALDKLKEMDKDNDGIPDNEGIPDQTYDTWSMKGTSAYCGSLWLAALKAAQEIGKVLKDNEAYIKYNEWYKIAQQNFEKELWNGEYYNFDTESDHKDSIMADQLAGQWYADILRLGDILPKDHVQKALKKIYEFNVMKFENGKMGAVNGMRPDGIVDESDIQAQEVWTGVTYALASFMKYRGMTEEAYNTAYGVYKMTYDKSGKGYWFRTPEAWTKDGNYRASMYMRPLSIWSMEV | OC[C@H]1[C@H](C[C@@H]([C@H]([C@@H]1O)O)O)OS(=O)(=O)O | 58 | 4.236572 | O=S(=O)(O)O[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | -1.454911 |
IIGGTECKPHSRPYMAYLEIVTSNGPSKFCGGFLIRRNFVLTAAHCAGRSITVTLGAHNITEEEDTWQKLEVIKQFRHPKYNTSTLHHDIMLLKLKEKASLTLAVGTLPFPSQKNFVPPGRMCRVAGWGRTGVLKPGSDTLQEVKLRLMDPQACSHFRDFDHNLQLCVGNPRKTKSAFKGDSGGPLLCAGAAQGIVSYGRSDAKPPAVFTRISHYQPWINQILQAN | Clc1ccc2c(c1)c(cs2)[C@H](P(=O)(O)O)C(=O)Nc1ccc2c(c1)cccc2 | 0.029 | 7.537602 | O=C(Nc1ccc2ccccc2c1)[C@H](c1csc2ccc(Cl)cc12)P(=O)(O)O | 0.661309 |
VQLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGADPASGSASQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHEGSGSGSHKILHRLLQD | OCc1cnc(nc1C(F)(F)F)N1CCN(C[C@H]1C(C)C)c1ccc(c(c1)S(=O)(=O)C)CO | 0.003 | 8.522879 | CC(C)[C@@H]1CN(c2ccc(CO)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1 | 1.292949 |
PNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIEQADWPEIKSTLPFGKIPILEVDGLTLHQSLAIARYLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSCFPWAEKKQDVKEQMFNELLTYNAPHLMQDLDTYLGGREWLIGNSVTWADFYWEICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKL | c1ccc(cc1)c1ncc(s1)C1=CCN=N1 | 0.021 | 7.677781 | C1=C(c2cnc(-c3ccccc3)s2)N=NC1 | 0.751175 |
VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLK | COc1cc(ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C)C(=O)N1CCC(CC1)[N@@H+]1CC[N@H+](CC1)C | 0.02 | 7.69897 | COc1cc(C(=O)N2CCC([NH+]3CC[NH+](C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C | 0.764759 |
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHS | Brc1ccc2c(c1)cc(o2)C(=O)O | 8.5 | 5.070581 | O=C(O)c1cc2cc(Br)ccc2o1 | -0.920246 |
ISSETGEMGILWEFDPIINKWIRLSMKLKVERKPFAEGALREAYHTVSLGVGTDENYPLGTKLFPPIEMISPISKNNEAMTQLKNGTKFVLKLYKKEASRELYFEDVKMQMVCRDWGNKFNQKKPPKKIEFLMSWVVELIDRSPSSNGQPILCSIEPLLVGEFKKNNSNYGAVLTNRSTPQAFSHFTYELSNKQMIVVDIQGVDDLYTPQIHTPDGKGFGLGNLGKAGINKFITTHKCNAVCALLDLDVK | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O | 110 | 3.958607 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -1.633109 |
DASGYLTSSWLTLFVPSVYTGVFVVSLPLNIMAIVVFILKMKVKKPAVVYMLHLATADVLFVSVLPFKISYYFSGSDWQFGSELCRFVTAAFYCNMYASILLMTVISIDRFLAVVYPMRTLGRASFTCLAIWALAIAGVVPLLLKEQTIQVPGLGITTCHDVLSETLLEGYYAYYFSAFSAVFFFVPLIISTVCYVSIIRCLSSSANIFEMLRIDEGLRLKIYKNTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYANRSKKSRALFLSAAVFCIFIICFGPTNVLLIAHYSFLSHTSTTEAAYFAYLLCVCVSSISCCIDPLIYYYASSEC | CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1[C@H]([C@H]2CCc2ccc(cn2)c2cccc(c2)F)[C@H](OC1=O)C | 0.008 | 8.09691 | CCOC(=O)N[C@@H]1CC[C@H]2[C@H](CCc3ccc(-c4cccc(F)c4)cn3)[C@@H]3[C@@H](C)OC(=O)[C@@H]3C[C@@H]2C1 | 1.01987 |
SSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLENLY | CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N | 0.43 | 6.366531 | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | -0.089439 |
LYFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGDDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS | COc1cc(Cl)c(cc1NC(=O)c1cccc2c1nccc2)OC | 0.05 | 7.30103 | COc1cc(NC(=O)c2cccc3cccnc23)c(OC)cc1Cl | 0.509648 |
DLPHLVNADGQYLFCRYWKPTGTPKALIFVSHGAGEHSGRYEELARMLMGLDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDVLQHVDSMQKDYPGLPVFLLGHSMGGAIAILTAAERPGHFAGMVLISPLVLANPESATTFKVLAAKVLNLVLPNLSLGPIDSSVLSRNKTEVDIYNSDPLICRAGLKVCFGIQLLNAVSRVERALPKLTVPFLLLQGSADRLCDSKGAYLLMELAKSQDKTLKIYEGAYHVLHKELPEVTNSVFHEINMWVSQRTATA | O=CN1C[C@@H]2[C@H](C1)[C@H]2c1ccn(n1)c1ccc(cc1)F | 0.046 | 7.337242 | O=CN1C[C@H]2[C@@H](C1)[C@@H]2c1ccn(-c2ccc(F)cc2)n1 | 0.532863 |
QSPALIASQSLWRCTQAHDREGWLALMADDVVIETPIGKSVTNPDGSGIKGKEAVGAFFDTHIAATRLTVTCEETFPSSSPDEIAHILVAHSEFDGGFTSEVRGVFTYRVNKAGLITNLRGYWNLDMMTFG | O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C | 13 | 4.886056 | CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | -1.038541 |
APIQAPEISKCVVPPADLPPGAVVDNCCPPVASNIVDYKLPAVTTMKVRPAAHTMDKDAIAKFAKAVELMKALPADDPRNFYQQALVHCAYCNGGYDQVNFPDQEIQVHNSWLFFPFHRWYLYFYERILGKLIGDPSFGLPFWNWDNPGGMVLPDFLNDSTSSLYDSNRNQSHLPPVVVDLGYNGADTDVTDQQRITDNLALMYKQMVTNAGTAELFLGKAYRAGDAPSPGAGSIETSPHIPIHRWVGDPRNTNNEDMGNFYSAGRDIAFYCHHSNVDRMWTIWQQLARDYTDSDWLNATFLFYDENGQAVKVRIGDSLDNQKMGYKYAKTPLPWL | NC(=S)Nc1ccccc1 | 43 | 4.366531 | NC(=S)Nc1ccccc1 | -1.371597 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLD | O=C(c1cccnc1)OCc1ccccc1 | 818 | 3.087247 | O=C(OCc1ccccc1)c1cccnc1 | -2.19172 |
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIGGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH | O=C[Os]12345(N6[C@H]7C=CC(=CC7=c7c6c6N1C=CC=c6c1c7C(=O)NC1=O)O)[C@@H]1C4=C3C2=C51 | 0.0002 | 9.69897 | O=C[Os]12345(C6=C1C2C3=C64)N1C=CC=c2c3c(c4c(c21)N5[C@H]1C=CC(O)=CC=41)C(=O)NC3=O | 2.046916 |
DIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDQYTKAEEILSRSIVKRWANFAKYGNPQETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKV | C[NH+](CCN(C(=O)c1ccc2c(c1)cccc2)C[C@@H]1CCC[N@@H+](C1)C1Cc2c(C1)cccc2)C | 0.000011 | 10.958608 | C[NH+](C)CCN(C[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1 | 2.854444 |
MYTYIQNFRFFAGTYNVNGQSPKECLRLWLSNGIQAPDVYCVGFQELDLSKEAFFFHDTPKEEEWFKAVSEGLHPDAKYAKVKLIRLVGIMLLLYVKQEHAAYISEVEAETVGTGIMGRMGNKGGVAIRFQFHNTSICVVNSHLAAHIEEYERRNQDYKDICSRMQFCQPDPSLPPLTISNHDVILWLGDLNYRIEELDVEKVKKLIEEKDFQMLYAYDQLKIQVAAKTVFEGFTEGELTFQPTYKYDTGSDDWDTSEKCRAPAWCDRILWKGKNITQLSYQSHMALKTSDHKPVSSVFDIGVRVVAHH | OP(=O)(Oc1cc(OP(=O)(O)O)c(cc1OP(=O)(O)O)OP(=O)(O)O)O | 6.3 | 5.200659 | O=P(O)(O)Oc1cc(OP(=O)(O)O)c(OP(=O)(O)O)cc1OP(=O)(O)O | -0.836855 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCOc1cc(nc2c1cccc2NC(=O)c1cc(O)c2c(n1)c(ccc2)NC(=O)c1cc(O)c2c(n1)c(ccc2)NC(=O)c1cc(OCC(C)C)c2c(n1)c(ccc2)NC(=O)NCCCCOc1cccc(c1)CNC(=O)c1ccc(cc1)S(=O)(=O)N)C(=O)O | 0.00536 | 8.270835 | CCOc1cc(C(=O)O)nc2c(NC(=O)c3cc(O)c4cccc(NC(=O)c5cc(O)c6cccc(NC(=O)c7cc(OCC(C)C)c8cccc(NC(=O)NCCCCOc9cccc(CNC(=O)c%10ccc(S(N)(=O)=O)cc%10)c9)c8n7)c6n5)c4n3)cccc12 | 1.131369 |
TDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAALRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAE | OC(=O)/C(=C/C(=O)c1ccc2c(c1)OCCO2)/O | 1.1 | 5.958607 | O=C(O)/C(O)=C/C(=O)c1ccc2c(c1)OCCO2 | -0.350951 |
SIWDHDFLQSLNSNYTDETYKRRAEELKGKVKTAIKDVTEPLDQLELIDNLQRLGLAYHFEPEIRNILRNIHNHNKDYNWRKENLYATSLEFRLLRQHGYPVSQEVFSGFKDDKVGFICDDFKGILSLHEASYYSLEGESIMEEAWQFTSKHLKEMMIDVFVAEQAKRALELPLHWKAPMLEARWFIHVYEKREDKNHLLLELAKLEFNTLQAIYQEELKDISGWWKDTGLGEKLSFARNRLVASFLWSMGIAFEPQFAYCRRVLTISIALITVIDDIYDVYGTLDELEIFTDAVARWDINYALKHLPGYMKMCFLALYNFVNEFAYYVLKQQDFDMLLSIKHAWLGLIQAYLVEAKWYHSKYTPKLEEYLENGLVSITGPLIITISYLSGTNPIIKKELEFLESNPDIVHWSSKIFRLQDDLGTSSDVPKSIQCYMHETGASEEVAREHIKDMMRQMWKKVNAYTADKDSPLTRTTAEFLLNLVRMSHFMYLHGDVGFTLLFQPIPL | F/C(=C(\CCC=C(C)C)/C)/CO[P@](=O)(OP(=O)(O)O)O | 2.4 | 5.619789 | CC(C)=CCC/C(C)=C(\F)CO[P@@](=O)(O)OP(=O)(O)O | -0.56816 |
LELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMAVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLN | N#CC1=CC=CC2=NN=C([C@@H]12)N | 300 | 3.522879 | N#CC1=CC=CC2=NN=C(N)[C@@H]12 | -1.912445 |
AEEWYFGKITRRESERLLLNPENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFSSLQQLVAYYSKHADGLCHRLTNVCPT | CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C)CCC(=O)O)CCC(=O)O)C | 0.003 | 8.522879 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N1CCC[C@H]1C=O | 1.292949 |
QVQLQQSGSELVRPGASVKLSCKASGYTFTTYWIHWVKQRPGQGLEWIGTIYPGSDNTYYDEKFKNKATLTVDTSSSTAFMQLSSLTSEDSAVYFCTRGSLYYNNYGWFGYWGQGTLVTVSAAKTTPPSVYPLAPGSNAASQSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLTSSVTVPSSTWPSQTVTCNVAHPASSTKVDKKIVPR | CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O | 0.3 | 6.522879 | CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O | 0.010792 |
PQITLWQRPIVTIKIGGQLKEALLNTGADDTVLEEVNLPGRWKPKLIGGIGGFVKVRQYDQVPIEICGHKVIGTVLVGPTPTNVIGRNLMTQIGCTLNF | ClC[C@@H](C(=O)N[C@H](C(=O)N)CC(C)C)NC(=O)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)c1ccccn1)O | 30 | 4.522879 | CC(C)C[C@H](NC(=O)[C@H](CCl)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)c1ccccn1)C(C)C)C(N)=O | -1.271366 |
MGASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFD | c1ccc(nc1)c1ncccn1 | 200 | 3.69897 | c1ccc(-c2ncccn2)nc1 | -1.799557 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C1[C@H](C)OC=C[C@H]1S | 1,400 | 2.853872 | C[C@@H]1OC=C[C@@H](S)C1=O | -2.341331 |
QKGPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQIKRKIQEFHRTMLNFSSATDLLCQHSLFK | O=C([C@@H]1CC[N@@H+](C1)CC(=O)N1CCN(CC1)c1ccc(cc1)c1ncccn1)NC1=CC2=C(N=N[C@@H]2C=C1)c1ccncc1 | 0.398 | 6.400117 | O=C(NC1=CC2=C(c3ccncc3)N=N[C@@H]2C=C1)[C@@H]1CC[N@H+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1 | -0.067908 |
TQFEERHLKFLQQLGKGGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM | CCN(C(=O)[C@H]1CCCN(C1)c1ncnc(c1)c1c(N)nn2c1nccc2)CC | 0.017 | 7.769551 | CCN(CC)C(=O)[C@H]1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1 | 0.810007 |
KVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTEYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFK | CC(=O)Nc1nc2c(s1)cc(cc2)N(=O)=O | 0.7 | 6.154902 | CC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 | -0.225111 |
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.