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 |
|---|---|---|---|---|---|
EMKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQV | CC(=O)N[C@H](C(=O)NC1(CCCCC1)C(=O)N[C@H](C(=O)N)CC(=O)N)Cc1ccc(cc1)OP(=O)(O)O | 0.14 | 6.853872 | CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCCC1 | 0.222984 |
ARSTNTFNYATYHTLDEIYDFMDLLVAEHPQLVSKLQIGRSYEGRPIYVLKFSTGGSNRPAIWIDLGIHSREWITQATGVWFAKKFTEDYGQDPSFTAILDSMDIFLEIVTNPDGFAFTHSQNRLWRKTRSVTSSSLCVGVDANRNWDAGFGKAGASSSPCSETYHGKYANSEVEVKSIVDFVKDHGNFKAFLSIHSYSQLLLYPYGYTTQSIPDKTELNQVAKSAVAALKSLYGTSYKYGSIITTIYQASGGSIDWSYNQGIKYSFTFELRDTGRYGFLLPASQIIPTAQETWLGVLTIMEHTVNN | OC(=O)[C@H]([NH3+])CS | 2.3 | 5.638272 | [NH3+][C@H](CS)C(=O)O | -0.556311 |
HIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFI | OCCn1ncc(c1)c1cnc2c(n1)n(nn2)Cc1ccc2c(c1)cccn2 | 0.004 | 8.39794 | OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1 | 1.212854 |
RLKIVTIHQEPFVYVKPTMSDGTCKEEFTVNGDPVKKVICTGPTVPQCCYGFCIDLLIKLARTMNFTYEVHLVADGKFGTQERVNKKEWNGMMGELLSGQADMIVAPLTINNERAQYIEFSKPFKYQGLTILVKKGTRITGINDPRLRNPSDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQAVRDNKLHAFIWDSAVLEFEASQKCDLVTTGELFFRSGFGIGMRKDSPWKQNVSLSILKSHENGFMEDLDKTWVR | [NH3+][C@@H](C(=O)O)C[C@H]1C=C(N=[N+]1c1ccc(cc1)F)C(=O)O | 0.0322 | 7.492144 | [NH3+][C@H](C[C@H]1C=C(C(=O)O)N=[N+]1c1ccc(F)cc1)C(=O)O | 0.632167 |
DLSSLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVTEDEEEEIKLEINMLKKYSHHRNIATYYGAFIKKSPPGHDDQLWLVMEFCGAGSITDLVKNTKGNTLKEDWIAYISREILRGLAHLHIHHVIHRDIKGQNVLLTENAEVKLVDFGVNTFIGTPYWMAPEVIACDENPDATYDYRSDLWSCGITAIEMAEGAPPLCDMHPMRALFLIPRNPPPRLKSKKWSKKFFSFIEGCLVKNYMQRPSTEQLLKHPFIRDQPNERQVRIQLKDHIDRTRK | c1ccc(cn1)Nc1ncnn2c1ccc2 | 48 | 4.318759 | c1cncc(Nc2ncnn3cccc23)c1 | -1.402223 |
MTNIQTQLDNLRKTLRQYEYEYHVLDNPSVPDSEYDRLFHQLKALELEHPEFLTSDSPTQRVGAKPLSGFSQIRHEIPMLSLDNAFSDAEFNAFVKRIEDRLILLPKPLTFCCEPKLDGLAVSILYVNGELTQAATRGDGTTGEDITANIRTIRNVPLQLLTDNPPARLEVRGEVFMPHAGFERLNKYALEHNEKTFANPRNAAAGSLRQLDPNITSKRPLVLNAYGIGIAEGVDLPTTHYARLQWLKSIGIPVNPEIRLCNGADEVLGFYRDIQNKRSSLGYDIDGTVLKINDIALQNELGFISKAPRWAIAYKFPA | CCCCSc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO | 0.11 | 6.958607 | CCCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 | 0.290128 |
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT | C/C=C/1\[C@@H]2C=C(C[C@@]1([NH3+])c1c(C2)[nH]c(=O)cc1)C | 4.3 | 5.366531 | C/C=C1\[C@@H]2C=C(C)C[C@@]1([NH3+])c1ccc(=O)[nH]c1C2 | -0.730518 |
HHLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT | CCN1c2ccc(c3c2c(C1=O)ccc3)S(=O)(=O)NC1CCCCC1 | 0.124 | 6.906579 | CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCCCC4)ccc1c23 | 0.256773 |
AQELTAMSAWVNQDGSTLYINSINAQGELTGSYINRAAGAACQNSPYPVNGWVFGTAISFSTKWLNSVESCNSITSWSGFYINGQGKISTLWQLVVNGSSSPSQILKGQDVFSQT | OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2 | 0.035 | 7.455932 | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 | 0.608952 |
CPSQCSCRGTYVDCDSRRLASVPAGIPTNVQILNLYNNQITNLEPGVFDRLVNLQKLYLSGNQLQALPVGVFDKLSQLTFLSLDENKLTALPNGVFDKLTELTYLNLNTNQLTALPEGVFDRLVHLKELLMCCNKLTELPRGIERLTHLTHLALDQNQLKSIPHGAFDRLSSLTHAYLFGNPWDCECRDIMYLRNWVADHTSIVMRWDGKAVNDPDSAKCAGTNTPVRAVTEASTSPSKC | 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[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)O)NC(=O)C | 6.9 | 5.161151 | CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O | -0.862183 |
GSMKIDVVTIFPEYLQPVRQSLPGKAIDAGLVDVAVHDLRRWTHDVHKSVDDSPYGGGPGMVMKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWSTEDHLVIACGRYEGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVIIEAVLRLVPGVLSLLEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQSRQRTIERRPDLL | N#Cc1c(N)n[nH]c1c1ccc2c(c1)n(cc2)C[C@H]1CCC[N@H+](C1)C | 0.36 | 6.443697 | C[N@@H+]1CCC[C@H](Cn2ccc3ccc(-c4[nH]nc(N)c4C#N)cc32)C1 | -0.03997 |
YKSITIATEGSYAPYNFKDAGGKLIGFDIDLGNDLCKRMNIECKFVEQAWDGIIPSLTAGRYDAIMAAMGIQPAREKVIAFSRPYLLTPMTFLTTADSPLLKTQVAIENLPLDNITPEQKAELDKFTKIFEGVKFGVQAGTSHEAFMKQMMPSVQISTYDTIDNVVMDLKAGRIDASLASVSFLKPLTDKPDNKDLKMFGPRMTGGLFGKGVGVGIRKEDADLKALFDKAIDAAIADGTVQKLSQQWFGYDASP | C[C@@H]([NH2+][C@H](C(=O)O)CC1=NC=NC1)C(=O)O | 84.400002 | 4.073658 | C[C@@H]([NH2+][C@@H](CC1=NC=NC1)C(=O)O)C(=O)O | -1.559352 |
IYEPFQIPSGSMMPTLLIGDFILVEKFHPKRGDIVVFKYPEDPKLDYIKRAVGLPGDKVTYDPVSKELTIQPGCNALPVTYSNVEPSDFVQTFSRREATSGFFEVPKNETKENGIRLSERKETLGDVTHRILTVPIAQDQVGMYYQQPGQQLATWIVPPGQYFMMGDNRDNSADSRYWGFVPEANLVGRATAIWMSFDLRLSRIGGIH | OC[C@@H](N(C(=O)C)C)C(=O)N[C@@H](C(=O)NCC(=O)N([C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cc(-c3cc1ccc3O)c(O)cc2)C(=O)O)C)C | 0.94 | 6.026872 | CC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O | -0.307188 |
LELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKLAMENYDYDTKSFESMQRLCDKYNRAIDSIHQLWKGTTQPMKLNTRPSTGLLRHILQQVYNHSVTDPEKLNNYEPFSPEVYGETSFDLVAQMIDEIKMTDDDLFVDLGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKWYGKKHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFANMKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKGSVSWTGKPVSYYLHTIDRTILENYFSSLKNP | C[NH+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C | 38 | 4.420217 | C[NH+](C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | -1.337181 |
PAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTF | COC1=CCC2=NC=CC2=C1 | 1,100 | 2.958607 | COC1=CCC2=NC=CC2=C1 | -2.274188 |
HHHHSSGLVPRGSHMSQPSILPKPVSYTVGSGQFVLTKNASIFVAGNNVGETDELFNIGQALAKKLNASTGYTISVVKSNQPTAGSIYLTTVGGNAALGNEGYDLITTSNQVTLTANKPEGVFRGNQTLLQLLPAGIEKNTVVSGVQWVIPHSNISDKPEYEYRGLMLDVARHFFTVDEVKRQIDLASQYKINKFHMHLSDDQGWRIEIKSWPDLIEIGSKGQVGGGPGGYYTQEQFKDIVSYAAERYIEVIPEIDMPGHTNAALASYGELNPDGKRKAMRTDTAVGYSTLMPRAEITYQFVEDVISELAAISPSPYIHLGGDESNATSAADYDYFFGRVTAIANSYGKKVVGWDPSDTSSGATSDSVLQNWTCSASTGTAAKAKGMKVIVSPANAYLDMKYYSDSPIGLQWRGFVNTNRAYNWDPTDCIKGANIYGVESTLWTETFVTQDHLDYMLYPKLLSNAEVGWTARGDRNWDDFKERLIEHTPRLQNKGIKFFADPIV | OC[C@H]1[NH2+]C[C@@H]([C@H]([C@@H]1O)O)NC(=O)C | 28 | 4.552842 | CC(=O)N[C@H]1C[NH2+][C@H](CO)[C@@H](O)[C@@H]1O | -1.252157 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASF | CCN([C@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C(=O)OC[C@H](ON(=O)=O)CON(=O)=O | 0.063 | 7.200659 | CCN(C(=O)OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 0.445302 |
PLTVGFSQVGSESGWRAAETNVAKSEAEKRGITLKIADGQQKQENQIKAVRSFVAQGVDAIFIAPVVATGWEPVLKEAKDAEIPVFLLDRSIDVKDKSLYMTTVTADNILEGKLIGDWLVKEVNGKPCNVVELQGTVGASVAIDRKKGFAEAIKNAPNIKIIRSQSGDFTRSKGKEVMESFIKAENNGKNICMVYAHNDDMVIGAIQAIKEAGLKPGKDILTGSIDGVPDIYKAMMDGEANASVELTPNMAGPAFDALEKYKKDGTMPEKLTLTKSTLYLPDTAKEELEKKKNMGY | O/C=C(/[C@@H]1O[C@H](C(=C1O)O)O)\O | 0.13 | 6.886056 | O/C=C(\O)[C@@H]1O[C@@H](O)C(O)=C1O | 0.243617 |
KWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ | O=C(c1ccc(c(c1)Cl)S(=O)(=O)N)CSc1ncccn1 | 0.833 | 6.079355 | NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl | -0.273542 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(c1ccc(cc1Cl)N(=O)=O)Nc1ccc(cc1)S(=O)(=O)N | 0.0028 | 8.552842 | NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 | 1.312158 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | N#Cc1cccc(c1)c1csc(c1)[C@]12NC(=N)N(C(=O)[C@@H]2CN(C1)c1cccc(n1)OC)C | 0.001 | 9 | COc1cccc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)n1 | 1.598822 |
NWLGGLSRAAFPKRFVFGTVTSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNQPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH | OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O | 191 | 3.718967 | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -1.786737 |
ELSGTVTFWDTSNEAEKATYQALAEGFEKEHPKVDVKYVNVPFGEANAKFKNAAGGNSGAPDVMRTEVAWVADFASIGYLAPLDGTPALDDGSDHLPQAAASTRYEGKTYAVPQVIDTLALFYNKELLTKAGVEVPGSVAELKTAAAEITEKTGATGLYLRGDDPYWFLPYLYGEGGDLVDEKNKTVTVDDEAGVRAYRVIKDLVDSKAAITDASDGWNNMQNAFKSGKVAMMVNGPWAIEDVKAGARFKDAGNLGVAPVPAGSAGQGSPQGGWNLSVYAGSKNLDASYAFVKYMSSAKVQQQTTEKLSLLPTRTSVYEVPSVADNEMVKFFKPAVDKAVERPWIAEGNALFEPIRLQMANVLSGETSPDEAAANTGDAYRKLLKDYK | 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]([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)O)O | 1.7 | 5.769551 | 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](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 | -0.472151 |
TPAFNKPKVELHVHLDGAIKPETILYFGKKRGIALPADTVEELRNIIGMDKPLSLPGFLAKFDYYMPVIAGCREAIKRIAYEFVEMKAKEGVVYVEVRYSPHLLANSKVDPMPWNQTEGDVTPDDVVDLVNQGLQEGEQAFGIKVRSILCCMRHQPSWSLEVLELCKKYNQKTVVAMDLAGDETIEGSSLFPGHVEAYEGAVKNGIHRTVHAGEVGSPEVVREAVDILKTERVGHGYHTIEDEALYNRLLKENMHFEVCPWSSYLTGAWDPKTTHAVVRFKNDKANYSLNTEDPLIFKSTLDTDYQMTKKDMGFTEEEFKRLNINAAKSSFLPEEEKKELLERLYREYQ | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2 | 9 | 5.045757 | OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O | -0.93616 |
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | O=c1ccn(c(=O)[nH]1)[C@@H]1O[C@H]([C@@H]([C@H]1O)O)C[NH+]1CCOCC1 | 179 | 3.747147 | O=c1ccn([C@@H]2O[C@@H](C[NH+]3CCOCC3)[C@H](O)[C@H]2O)c(=O)[nH]1 | -1.768672 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | O=C([C@@H]1CCCN1C(=O)C[NH2+]C1CCCCCCC1)NCc1ccc(cc1)C(=N)N | 0.276 | 6.559091 | N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[NH2+]C2CCCCCCC2)cc1 | 0.034006 |
EEASSTGRNFNVEKINGEWHTIILASDKREKIEDNGNFRLFLEQIHVLEKSLVLKFHTVRDEECSELSMVADKTEKAGEYSVTYDGFNTFTIPKTDYDNFLMAHLINEKDGETFQLMGLYGREPDLSSDIKERFAQLCEEHGILRENIIDLSNANRC | COc1nccnc1CC(C)C | 0.3 | 6.522879 | COc1nccnc1CC(C)C | 0.010792 |
DTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDAVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEMNPDYAAITQQMLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKVVDGLEKAIYQGP | CCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)/C=C/CNC(=O)c1cc(cc(c1O)O)c1ccc(cc1)F | 0.005 | 8.30103 | CCNc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/CNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)[C@@H](O)[C@H]1O | 1.150727 |
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT | COc1cc2c(cc1OC)C=C(C2=O)C[C@@H]1CC[N@H+](CC1)Cc1ccccc1 | 0.01112 | 7.953895 | COc1cc2c(cc1OC)C(=O)C(CC1CC[NH+](Cc3ccccc3)CC1)=C2 | 0.928186 |
SKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFEGINVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQHSKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHRDVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVDLQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLNVYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLLRYDHQERLTALEAMTHPYFQQVRAAENS | Oc1ccc(c2c1c(=O)c1c(o2)cccc1O)N(=O)=O | 0.8 | 6.09691 | O=c1c2c(O)cccc2oc2c([N+](=O)[O-])ccc(O)c12 | -0.262288 |
PKEMLRAQTNVILLNVLKQGDNYVYGIIKQVKEASNGEMELNEATLYTIFKRLEKDGIISSYWGDRKYYRLTEIGHENMRLAFESWSRVDKIIENLEA | OC[C@H]([C@H]([C@H](Cn1c2-c(nc3c1cc(C)c(c3)C)c(=O)[nH]c(=O)n2)O)O)O | 0.25 | 6.60206 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C | 0.061553 |
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQSEEGVTFMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYFA | CN[C@@H]1N=c2c(=N1)c(CC[NH2+]Cc1ccccc1)c1c(c2)c(=O)[nH]c(=N)[nH]1 | 0.025 | 7.60206 | CN[C@@H]1N=c2cc3c(=O)[nH]c(=N)[nH]c3c(CC[NH2+]Cc3ccccc3)c2=N1 | 0.702632 |
QLSPEQLGMIEKLVAAQQTPWPEARQQRFAHFTELAIVSVQEIVDFAKQLPGFLQLSREDQIALLKTSAIEVMLLETSRRYNPGSESITFLKDFSYNREDFAKAGLQVEFINPIFEFSRAMNELQLNDAEFALLIAISIFSADRPNVQDQLQVERLQHTYVEALHAYVSIHHPHDRLMFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDV | OC(=O)Cc1cccc(c1)OCCC[N@@H+](CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F | 0.027 | 7.568636 | O=C(O)Cc1cccc(OCCC[N@H+](Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1 | 0.681205 |
PIELLPETPSQTAGPYVHIGLALEAAGNPTRDQEIWNRLAKPDAPGEHILLLGQVYDGNGHLVRDSFLEVWQADANGEYQDAYNLENAFNSFGRTATTFDAGEWTLHTVKPGVVNNAAGVPMAPHINISLFARGINIHLHTRLYFDDEAQANAKCPVLNLIEQPQRRETLIAKRCEVDGKTAYRFDIRIQGEGETVFFDF | OC(=O)c1ccn(c(=O)c1)O | 0.06 | 7.221849 | O=C(O)c1ccn(O)c(=O)c1 | 0.458886 |
PARVAIVMGSKSDWATMQFAAEIFEILNVPHHVEVVSAQRTPDKLFSFAESAEENGYQVIIAGAGGAAHLPGMIAAKTLVPVLGVPVQSAALSGVDSLYSIVQMPRGIPVGTLAIGKAGAANAALLAAQILATHDKELHQRLNDWRKAQTDEVLENPDPRGA | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc(c1N)C(=O)O)COP(=O)(O)O | 16.299999 | 4.787812 | Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -1.101523 |
SVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRK | CCCSc1cc(C(=O)O)c(c(c1n1cccc1)I)O | 14 | 4.853872 | CCCSc1cc(C(=O)O)c(O)c(I)c1-n1cccc1 | -1.059173 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@@H]2[C@H](C1)CCO2)O)C[C@H]1CCC(=O)N1 | 0.000099 | 10.004365 | COc1ccc(S(=O)(=O)N(C[C@H]2CCC(=O)N2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)cc1 | 2.242699 |
DLGTENLYFQLQPRRVSFRGEASETLQSPGYDPSRPESFFQQSFQRLSRLGHGSYGEVFKVRSKEDGRLYAVKRSMSPFRGPKDRARKLAEVGSHEKVGQHPCCVRLEQAWEEGGILYLQTELCGPSLQQHCEAWGASLPEAQVWGYLRDTLLALAHLHSQGLVHLDVKPANIFLGPRGRCKLGDFGLLVELGTAGAGEVQEGDPRYMAPELLQGSYGTAADVFSLGLTILEVACNMELPHGGEGWQQLRQGYLPPEFTAGLSSELRSVLVMMLEPDPKLRATAEALLALPVLRQP | COc1cc2c(cc1OCCC[N@@H+]1CC[N@H+](CC1)C)ncc(c2Nc1cc(OC)c(cc1Cl)Cl)C#N | 0.27 | 6.568636 | COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CC[NH+](C)CC4)c(OC)cc23)c(Cl)cc1Cl | 0.040126 |
SPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | OCCN(c1ccccc1)C(=O)Cc1ccc(cc1)C(=O)NO | 0.001 | 9 | O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1 | 1.598822 |
MSFIPVAEDSDFPIQNLPYGVFSTQSNPKPRIGVAIGDQILDLSVIKHLFTGPALSKHQHVFDETTLNNFMGLGQAAWKEARASLQNLLSASQARLRDDKELRQRAFTSQASATMHLPATIGDYTDFYSSRQHATNVGIMFRGKENALLPNWLHLPVGYHGRASSIVVSGTPIRRPMGQMRPDNSKPPVYGACRLLDMELEMAFFVGPGNRFGEPIPISKAHEHIFGMVLMNDWSARDIQQWEYVPLGPFLGKSFGTTISPWVVPMDALMPFVVPNPKQDPKPLPYLCHSQPYTFDINLSVSLKGEGMSQAATICRSNFKHMYWTMLQQLTHHSVNGCNLRPGDLLASGTISGSDPESFGSMLELSWKGTKAIDVGQGQTRTFLLDGDEVIITGHCQGDGYRVGFGQCAGKVLPAL | OC(=O)CC[P@@](=O)(CC(=O)CC(=O)O)O | 0.041 | 7.387216 | O=C(O)CC[P@](=O)(O)CC(=O)CC(=O)O | 0.5649 |
VKKIGITQLVEHPALDATRTGFVKALEKNGFKDGENIDIDFQNAQNDMPTTQSIASKFASDKKDLIFAISTPSAQAAFNATKDIPILITAVSDPVAAGLVKTLEKPGTNVSGTSDFVSVDKGLELLKIFAPKAKTIGVMYNTSEVNSKVQVDALKEYASKNGFKVVEKGITTSNEVNQGISSLVGKIDVLYVPTDNLVASSMPIVSKIATENKIPVIAAESGPVEKGALACQGINYEKLGYKTGEMAVKILNGESVSDMPVATSDDTDIIVNEDILKALGMEKPSNENISYVKTK | OC(=O)[C@H](Cc1ccc(cc1)O)[NH3+] | 94 | 4.026872 | [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)O | -1.589346 |
NLPTAQEVQGLMARYIELVDVGDIEAIVQMYADDATVEDPFGQPPIHGREQIAAFYRQGLGGGKVRACLTGPVRASHNGCGAMPFRVEMVWNGQPCALDVIDVMRFDEHGRIQTMQAYWSEVNLSVRE | 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)O)C)C)C | 45.740002 | 4.339704 | C[C@H](CCC(=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 | -1.388796 |
DFCGAIIPDNFFPIEKLRNYTQMGLIRDFAKGSAVIMPGEEITSMIFLVEGKIKLDIIFEDGSEKLLYYAGGNSLIGKLYPTGNNIYATAMEPTRTCWFSEKSLRTVFRTDEDMIFEIFKNYLTKVAYYARQVAEMNTYNPTIRILRLFYELCSSQGKRVGDTYEITMPLSQKSIGEITGVHHVTVSRVLASLKRENILDKKKNKIIVYNLGELKHLSE | OC(=O)Cc1ccc(c(c1)Cl)O | 1.4 | 5.853872 | O=C(O)Cc1ccc(O)c(Cl)c1 | -0.418095 |
SDKTFLENNQYTDEGVKVYEFIFGENYISSGGLEATKKILSDIELNENSKVLDIGSGLGGGCMYINEKYGAHTHGIDICSNIVNMANERVSGNNKIIFEANDILTKEFPENNFDLIYSRDAILHLSLENKNKLFQKCYKWLKPTGTLLITDYCATEKENWDDEFKEYVKQRKYTLITVEEYADILTACNFKNVVSKDLSDYWNQLLEVEHKYLHENKEEFLKLFSEKKFISLDDGWSRKIKDSKRKMQRWGYFKATKN | OP(=O)(OCC[N+](C)(C)C)O | 23.4 | 4.630784 | C[N+](C)(C)CCOP(=O)(O)O | -1.20219 |
QSLQDPFLNALRRERVPVSIYLVNGIKLQGQIESFDQFVILLKNTVSQMVYKHAISTVVPSRPVSH | O[P@@H](=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O | 0.013 | 7.886056 | O=c1ccn([C@@H]2O[C@H](CO[P@H](=O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 0.884696 |
VQKIGILGAMREEITPILELFGVDFEEIPLGGNVFHKGVYHNKEIIVAYSKIGKVHSTLTTTSMILAFGVQKVLFSGVAGSLVKDLKINDLLVATQLVQHDVDLSAFDHPLGFIPESAIFIETSGSLNALAKKIANEQHIALKEGVIASGDQFVHSKERKEFLVSEFKASAVEMEGASVAFVCQKFGVPCCVLRSISDNADEKAGMSFDEFLEKSAHTSAKFLKSMVDEL | O[C@H]1C[N@@H+](C[C@@H]1CSc1cnccn1)CC1=c2ncnc(c2=NC1)N | 0.000043 | 10.366531 | Nc1ncnc2c1=NCC=2C[N@@H+]1C[C@H](CSc2cnccn2)[C@@H](O)C1 | 2.474876 |
MAAVDLATHPGHLARRLQQAHYLLWNTMVSEETTSPQYAVLNALVAEPGLDQRTVGERVGLDRSTIAEVVSRLGRRGLLDKVRDPQDGRRSLLRLTDEGLRVHRRLGVRIARMNQVFLAPLAADEQAVFFDLIRRVADAAE | OC(=O)c1ccc(c(c1)O)O | 0.67 | 6.173925 | O=C(O)c1ccc(O)c(O)c1 | -0.212915 |
NEDMPVERILEAELAVEPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP | CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C | 7.7 | 5.113509 | C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12 | -0.892725 |
DDDDKLHSQANLMRLKSDLFNRSYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRER | COC(=O)[C@H]1[C@H](C[C@H]2[N@@H+]([C@@H]1CC2)C)OC(=O)c1ccccc1 | 1.8 | 5.744728 | COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[N@H+]2C | -0.488065 |
GSVHKHTGRNCGRKFKIGEPLYRCHECGCDDTCVLCIHCFNPKDHVNHHVCTDICTEFTSGICDCGDEEAWNSPLHCKAEEQ | OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)NC(=O)[C@H](CCCNC(=N)N)[NH3+] | 358.799988 | 3.445148 | C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)O | -1.962277 |
GISSRALWQFRSMIKCAIPGSHPLMDFNNYGCYCGLGGSGTPVDELDRCCETHDNCYRDAKNLDSCKFLVDNPYTESYSYSCSNTEITCNSKNNACEAFICNCDRNAAICFSKAPYNKEHKNLDTKKYC | CCCCCCCCCCCCCCCCOC[C@@H](O[P@@](=O)(OC)O)COCC(F)(F)F | 150 | 3.823909 | CCCCCCCCCCCCCCCCOC[C@H](COCC(F)(F)F)O[P@](=O)(O)OC | -1.719461 |
VNELERINCIPDQPPTKATCDQRGCCWNPQGAVSVPWCYYSKNHSYHVEGNLVNTNAGFTARLKNLPSSPVFGSNVDNVLLTAEYQTSNRFHFKLTDQTNNRFEVPHEHVQSFSGNAAASLTYQVEISRQPFSIKVTRRSNNRVLFDSSIGPLLFADQFLQLSTRLPSTNVYGLGEHVHQQYRHDMNWKTWPIFNRDTTPNGNGTNLYGAQTFFLCLEDASGLSFGVFLMNSNAMEVVLQPAPAITYRTIGGILDFYVFLGNTPEQVVQEYLELIGRPALPSYWALGFHLSRYEYGTLDNMREVVERNRAAQLPYDVQHADIDYMDERRDFTYDSVDFKGFPEFVNELHNNGQKLVIIVDPAISNNSSSSKPYGPYDRGSDMKIWVNSSDGVTPLIGEVWPGQTVFPDYTNPNCAVWWTKEFELFHNQVEFDGIWIDMNEVSNFVDGSVSGCSTNNLNNPPFTPRILDGYLFCKTLCMDAVQHWGKQYDIHNLYGYSMAVATAEAAKTVFPNKRSFILTRSTFAGSGKFAAHWLGDNTATWDDLRWSIPGVLEFNLFGIPMVGPDICGFALDTPEELCRRWMQLGAFYPFSRNHNGQGYKDQDPASFGADSLLLNSSRHYLNIRYTLLPYLYTLFFRAHSRGDTVARPLLHEFYEDNSTWDVHQQFLWGPGLLITPVLDEGAEKVMAYVPDAVWYDYETGSQVRWRKQKVEMELPGDKIGLHLRGGYIFPTQQPNTTTLASRKNPLGLIIALDENKEAKGELFWDDGETKDTVANKVYLLCEFSVTQNRLEVNISQSTYKDPNNLAFNEIKILGTEEPSNVTVKHNGVPSTSPTVTYDSNLKVAIITDIDLLLGEAYTVEWAH | OC[C@H]([C@@H]([C@H]([C@@H]([C@@H](C[S@@H]1C[C@H]([C@@H]([C@H]1CO)O)O)O)OS(=O)(=O)O)O)O)O | 0.1 | 7 | O=S(=O)(O)O[C@H]([C@H](O)C[S@@H]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@H](O)[C@@H](O)[C@H](O)CO | 0.316664 |
IQAKEYLENLNKELAKRTNVETEAAWAYRSAITDENEKKKNEISAELAKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDTLSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREFYDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLEDIFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSEIADIVSPFPEKPLVDVSAEMEKQAYTPLKMFQMGDDFFTSMNLTKLPQDFWDKSIIEKPTDGRDLVCHASAWDFYLIDDVRIKQCTRVTQDQLFTVHHELGHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKDYVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAFWKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYKSACIKAGQYDPDNVELPLDNCDIYGSARAGAAFHNMLSMGASKPWPDALEAFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWITSNKCVSSHHHHH | SC[C@H](C(=O)N1CCC[C@H]1C(=O)O)C | 0.0011 | 8.958608 | C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O | 1.572286 |
HMSFSHVCQVGDPVLRGVAAPVERAQLGGPELQRLTQRLVQVMRRRRCVGLSAPQLGVPRQVLALELPEALCRECPPRQRALRQMEPFPLRVFVNPSLRVLDSRLVTFPEGCESVAGFLACVPRFQAVQISGLDPNGEQVVWQASGWAARIIQHEMDHLQGCLFIDKMDSRTFTNVYWMKVND | CCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C)CC(=O)NO | 0.0003 | 9.522879 | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 1.934028 |
GSMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVP | CNC1=N[C@@H]([C@H](S1)c1nc(ncc1C#N)Nc1cccc(c1)O)C | 0.012 | 7.920819 | CNC1=N[C@H](C)[C@@H](c2nc(Nc3cccc(O)c3)ncc2C#N)S1 | 0.906981 |
GTIYPRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVLGR | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C)NC(=O)[C@@H]([NH3+])C)C | 1.87 | 5.728158 | CC[C@H](C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C | -0.498687 |
PLGSMSDRDVCIQRLTGANQDHILTALEHGSEAERASLTAQITNELAGVDFRHFNDVLRESLEISKSLAEPPAKDSFFDISSVDRRRGQAKRIKNLEAVGYKAIQKGQIAFLILAGGSGTRLGFDKPKGFFTCDGLQQRKSLFMMHCEKIRRRQEIAESISGSGRKARVQLLVMTSGQNDAETQRFFEENSYFGLEREQVHFFAQSSVPCYDENTGRIIMENRGRICAAPGGNGAVFAALAAPRATKTLQVKESLLQHLRKLGIAYVQIGNIDNLLANVADPVFIGYAIEEEAHVVVKTCPKRGPDERVGVFVRASGKWGVVEYTEIRAKEIDDATGELKFNCANISSNLCSLHFMSLAAERMKSFTQYHAARKKIPTIKGPVMGIKLEAFLFDLFRFVDECDHPPKDSGAFRIMQVDRDDEFGPVKNADGAASDTPADAVRLLLSQHTRWLITALETAAMGVDVTEAKEAVAVMRSCSIKAEISPLVSVGGEGLRQHLPRVIHQLLRNPPPVIFIRRDDE | O=C1Nc2c([C@@]1(O)CC(=O)c1ccc3c(c1)OCO3)c(Br)c(cc2)C | 2.58 | 5.58838 | Cc1ccc2c(c1Br)[C@@](O)(CC(=O)c1ccc3c(c1)OCO3)C(=O)N2 | -0.588296 |
MDVSFRLSGATSSSYGVFISNLRKALPNERKLYDIPLLRSSLPGSQRYALIHLTNYADETISVAIDVTNVYIMGYRAGDTSYFFNEASATEAAKYVFKDAMRKVTLPYSGNYERLQTAAGKIRENIPLGLPALDSAITTLFYYNANSAASALMVLIQSTSAAARYKFIEQQIGKRVDKTFLPSLAIISLANSWSALSKQIQIASTNNGQFESPVVLINAQNQRVTITNVDAGVVTSNIALLLNRNNMA | N[C@H]1N=CN=C2C1=NC=N2 | 260 | 3.585027 | N[C@H]1N=CN=C2N=CN=C21 | -1.872603 |
IVGGYECKPYSQPHQVSLNSGYHFCGGSLVNENWVVSAAHCYKSRVEVRLGEHNIKVTEGSEQFISSSRVIRHPNYSSYNIDNDIMLIKLSKPATLNTYVQPVALPTSCAPAGTMCTVSGWGNTMSSTADSNKLQCLNIPILSYSDCNNSYPGMITNAMFCAGYLEGGKDSCQGDSGGPVVCNGELQGVVSWGYGCAEPGNPGVYAKVCIFNDWLTSTMASY | [NH3+]Cc1ccccc1 | 144 | 3.841638 | [NH3+]Cc1ccccc1 | -1.708096 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Clc1ccc(cc1)OCc1nnn[nH]1 | 709 | 3.149354 | Clc1ccc(OCc2nnn[nH]2)cc1 | -2.151904 |
AVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGSGDYGTTNDIAVIWPGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL | Fc1cccc(c1)C(=O)Nc1cccc(c1)c1nnn[nH]1 | 21 | 4.677781 | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cccc(F)c1 | -1.172062 |
CPLMVKILDAVKGTPAGSVALKVSQKTADGGWTQIATGVTDATGEIHNLITEQQFPAGVYRVEFDTKAYWTNQGSTPFHEVAEVVFDAHPEGHRHYTLALLLSPFSYTTTAVVSS | OC(=O)c1cccnc1Nc1cccc(c1C)Cl | 3.61 | 5.442493 | Cc1c(Cl)cccc1Nc1ncccc1C(=O)O | -0.681821 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | S[C@H](Nc1cccc(c1)I)Nc1ccc(cc1)S(=O)(=O)N | 4.86 | 5.313364 | NS(=O)(=O)c1ccc(N[C@H](S)Nc2cccc(I)c2)cc1 | -0.764603 |
TSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE | C[C@@H](C1CCN(CC1)c1nccnc1Oc1ccc(cc1)Nc1nc2c(s1)cccc2)O | 0.0024 | 8.619789 | C[C@H](O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1 | 1.355076 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(Cc1cccs1)Nc1nnc(s1)S(=O)(=O)N | 0.051 | 7.29243 | NS(=O)(=O)c1nnc(NC(=O)Cc2cccs2)s1 | 0.504134 |
CQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVDQWKKKAELYRTNVLLIPLGDDFRFKQNTEWDVQRVNYERLFEHINSQAHFNVQAQFGTLQEYFDAVHQAERAGQAEFPTLSGDFFTYADRSDNYWSGYYTSRPYHKRMDRVLMHYVRAAEMLSAWHSWDGMARIEERLEQARRELSLFQHHDGITGTAKTHVVVDYEQRMQEALKACQMVMQQSVYRLLTKPSIYSPDFSFSYFTLDDSRWPGSGVEDSRTTIILGEDILPSKHVVMHNTLPHWREQLVDFYVSSPFVSVTDLANNPVEAQVSPVWSWHHDTLTKTIHPQGSTTKYRIIFKARVPPMGLATYVLTISDSKPEHTSYASNLLLRKNPTSLPLGQYPEDVKFGDPREISLRVGNGPTLAFSEQGLLKSIQLTQDSPHVPVHFKFLKYGVRSHGDRSGAYLFLPNGPASPVELGQPVVLVTKGKLESSVSVGLPSVVHQTIMRGGAPEIRNLVDIGSLDNTEIVMRLETHIDSGDIFYTDLNGLQFIKRRRLDKLPLQANYYPIPSGMFIEDANTRLTLLTGQPLGGSSLASGELEIMQDRRLASDDERGLGQGVLDNKPVLHIYRLVLEKVNNCVRPSKLHPAGYLTSAAHKASQSLLDPLDKFIFAENEWIGAQGQFGGDHPSAREDLDVSVMRRLTKSSAKTQRVGYVLHRTNLMQCGTPEEHTQKLDVCHLLPNVARCERTTLTFLQNLEHLDGMVAPEVCPMETAAYVSSHSS | OC[C@@H](c1ccccc1)[NH2+]C[C@H]1NC(=O)[C@@H]([C@@H]1O)O | 22 | 4.657578 | O=C1N[C@H](C[NH2+][C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O | -1.185014 |
GRTVVVTTIMESPYVMYKKNHEMFEGNDKYEGYCVDLASEIAKHIGIKYKIAIVPDGKYGARDADTKIWNGMVGELVYGKAEIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLAKQTEIAYGTLDSGSTKEFFRRSKIAVYEKMWTYMRSAEPSVFTRTTAEGVARVRKSKGKFAFLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGVATPKGSSLRTPVNLAVLKLSEAGVLDKLKNKWWYDKGECG | OC(=O)CC[C@@H](C(=O)O)[NH3+] | 0.171 | 6.767004 | [NH3+][C@@H](CCC(=O)O)C(=O)O | 0.167295 |
KAAAIGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVALNPQNTVFDAKRLIGRKFGDPVVQSDMKHWPFQVINDGDKPKVQVSYKGETKAFYPEEISSMVLTKMKEIAEAYLGYPVTNAVITVPAYFNDSQRQATKDAGVIAGLNVLRIINEPTAAAIAYGLDRTGKGERNVLIFDLGGGTFDVSILTIDDGIFEVKATAGDTHLGGEDFDNRLVNHFVEEFKRKHKKDISQNKRAVRRLRTACERAKRTLSSSTQASLEIDSLFEGIDFYTSITRARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDLVLVGGSTRIPKVQKLLQDFFNGRDLNKSINPDEAVAYGAAVQAAILIKS | COCCC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(NCc2ccc(cc2)Cl)nc2c1ncnc2N | 17 | 4.769551 | COCCC[C@H]1O[C@@H](n2c(NCc3ccc(Cl)cc3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O | -1.11323 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCOc1ccc(cc1)S(=O)(=O)N | 0.0231 | 7.636388 | CCOc1ccc(S(N)(=O)=O)cc1 | 0.724639 |
EVQLQESGPSLVKPSQTLSLTCSVTGDSVTSGYWSWIRQFPGNKLDYMGYISYRGSTYYNPSLKSRISITRDTSKNQVYLQLKSVSSEDTATYYCTYFDSDDYAMEYWGQGTSVTVSGGGSQIVLTQSPAIMSASPGEKVTLTCSASSSVSSSHLYWYQQKPGSSPKLWIYSTSNLASGVPARFSGSGSGTSYSLTISSMEAEDAASYFCHQWSSFPFTFGSGTKLEIK | C[C@@H](Cc1ccccc1)[NH2+]C | 0.00025 | 9.60206 | C[NH2+][C@@H](C)Cc1ccccc1 | 1.98479 |
GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES | C[NH+](C[C@@H](COc1ccc(cc1)Nc1ncc2c(n1)n(c1ccc3c(c1)CCC3)c(=O)c(=O)[nH]2)O)C | 0.07 | 7.154902 | C[NH+](C)C[C@H](O)COc1ccc(Nc2ncc3[nH]c(=O)c(=O)n(-c4ccc5c(c4)CCC5)c3n2)cc1 | 0.415968 |
TLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDVKLVPDGKYGAQWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRGNG | OC(=O)[C@H](Cc1c(noc1C(C)(C)C)OCP(=O)(O)O)[NH3+] | 18.98 | 4.721704 | CC(C)(C)c1onc(OCP(=O)(O)O)c1C[C@H]([NH3+])C(=O)O | -1.143904 |
FNVRLLTEIAFMAALAFIISLIPNTVYGWIIVEIACIPILLLSLRRGLTAGLVGGLIWGILSMITGHAYILSLSQAFLEYLVAPVSLGIAGLFRQKTAPLKLAPVLLGTFVAVLLKYFFHFIAGIIFWSQYAWKGWGAVAYSLAVNGISGILTAIAAFVILIIFVKKFPKLFIHSNY | OCc1scc(c1C)Cc1cnc(nc1N)C | 0.00744 | 8.128428 | Cc1ncc(Cc2csc(CO)c2C)c(N)n1 | 1.040075 |
AQNPNCNIMIFHPTKEEFNDFDKYIAYMESQGAHRAGLAKIIPPKEWKARETYDNISEILIATPLQQVASGRAGVFTQYHKKKKAMTVGEYRHLANSKKYQTPPHQNFEDLERKYWKNRIYNSPIYGADISGSLFDENTKQWNLGHLGTIQDLLEKECGVVIEGVNTPYLYFGMWKTTFAWHTEDMDLYSINYLHLGEPKTWYVVPPEHGQRLERLARELFPGSSRGCGAFLRHKVALISPTVLKENGIPFNRITQEAGEFMVTFPYGYHAGFNHGFNCAEAINFATPRWIDYGKMASQCSCGEARVTFSMDAFVRILQPERYDLWKRGQ | [NH3+]NC(=O)C[C@@H]1N=NN=N1 | 2.3 | 5.638272 | [NH3+]NC(=O)CC1N=NN=N1 | -0.556311 |
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYEEDMDDVVDADEYLI | CO[C@H]1CCN(C[C@H]1F)c1nccc(n1)Nc1ncc2c(c1)n(C(C)C)c(n2)C | 0.0027 | 8.568636 | CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)C[C@H]1F | 1.322284 |
MESLTLQPIARVDGTINLPGSKSVSNRALLLAALAHGKTVLTNLLDSDDVRHMLNALTALGVSYTLSADRTRCEIIGNGGPLHAEGALELFLGNAGTAMRPLAAALCLGSNDIVLTGEPRMKERPIGHLVDALRLGGAKITYLEQENYPPLRLQGGFTGGNVDVDGSVSSQFLTALLMTAPLAPEDTVIRIKGDLVSKPYIDITLNLMKTFGVEIENQHYQQFVVKGGQSYQSPGTYLVEGDASSASYFLAAAAIKGGTVKVTGIGRNSMQGDIRFADVLEKMGATICWGDDYISCTRGELNAIDMDMNHIPDAAMTIATAALFAKGTTTLRNIYNWRVKETDRLFAMATELRKVGAEVEEGHDYIRITPPEKLNFAEIATYNDHRMAMCFSLVALSDTPVTILDPKCTAKTFPDYFEQLARISQAA | O[C@@H]1[C@@H](C=C(C[C@H]1O[C@@](P(=O)(O)O)(C(=O)O)C)C(=O)O)OP(=O)(O)O | 0.75 | 6.124939 | C[C@@](O[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O)(C(=O)O)P(=O)(O)O | -0.244319 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYETLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | O=C1OCCN1/N=C/c1ccccc1C#Cc1cc(C)nc(n1)N | 4 | 5.39794 | Cc1cc(C#Cc2ccccc2/C=N/N2CCOC2=O)nc(N)n1 | -0.710383 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASF | NS(=O)(=O)C1=CC2=NC(=N[C@@H]2C=C1)c1cscn1 | 0.0725 | 7.139662 | NS(=O)(=O)C1=CC2=NC(c3cscn3)=N[C@@H]2C=C1 | 0.406198 |
ELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHV | O[C@@H]1C[C@@](O)(C=C([C@H]1O)/C=C/COc1ccccc1)C(=O)O | 0.14 | 6.853872 | O=C(O)[C@]1(O)C=C(/C=C/COc2ccccc2)[C@@H](O)[C@H](O)C1 | 0.222984 |
MVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE | CCOC(=O)CNC(=O)N(Cc1nnn(n1)C)Cc1ccc(cc1)N | 184 | 3.735182 | CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc1nnn(C)n1 | -1.776342 |
WGYGQDDGPSHWHKLYPIAQGDRQSPINIISSQAVYSPSLQPLELSYEACMSLSITNNGHSVQVDFNDSDDRTVVTGGPLEGPYRLKQFHFHWGKKHDVGSEHTVDGKSFPSELHLVHWNAKKYSTFGEAASAPDGLAVVGVFLETGDEHPSMNRLTDALYMVRFKGTKAQFSCFNPKSLLPASRHYWTYPGSLTTPPLSESVTWIVLREPISISERQMGKFRSLLFTSEDDERIHMVNNFRPPQPLKGRVVKASFRA | O=C(c1ccc(cc1)S(=O)(=O)N)N1CCC(CC1)(O)c1ccccc1 | 0.0026 | 8.585027 | NS(=O)(=O)c1ccc(C(=O)N2CCC(O)(c3ccccc3)CC2)cc1 | 1.332791 |
MYSFPNSFRFGWSQAGFQSEMGTPGSEDPNTDWYKWVHDPENMAAGLVSGDLPENGPGYWGNYKTFHDNAQKMGLKIARLNVEWSRIFPNPLPRPQNFDESKQDVTEVEINENELKRLDEYANKDALNHYREIFKDLKSRGLYFILNMYHWPLPLWLHDPIRVRRGDFTGPSGWLSTRTVYEFARFSAYIAWKFDDLVDEYSTMNEPNVVGGLGYVGVKSGFPPGYLSFELSRRAMYNIIQAHARAYDGIKSVSKKPVGIIYANSSFQPLTDKDMEAVEMAENDNRWWFFDAIIRGEITRGNEKIVRDDLKGRLDWIGVNYYTRTVVKRTEKGYVSLGGYGHGCERNSVSLAGLPTSDFGWEFFPEGLYDVLTKYWNRYHLYMYVTENGIADDADYQRPYYLVSHVYQVHRAINSGADVRGYLHWSLADNYEWASGFSMRFGLLKVDYNTKRLYWRPSALVYREIATNGAITDEIEHLNSVPPVKPLRH | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1ccn2)O | 0.053 | 7.275724 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nccn21 | 0.493425 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Nc1ccc(cc1)c1ccc(cc1)S(=O)(=O)N | 0.0123 | 7.910095 | Nc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1 | 0.900107 |
PTVVGRIPVLDVRPVVQRGRRPAKAVTGESFEVSATVFREGHDAVGANVVLRDPRGRPGPWTPMRELAPGTDRWGATVTAGETGTWSYTVEAWGDPVTTWRHHARIKIPAGLDTDLVLEEGARLYERAAADVPGREDRRELLAAVDALRDESRPAASRLAAALTPQVDAVLARHPLRDLVTSSDPLPLLVERERALYGAWYEFFPRSEGTPHTPHGTFRTAARRLPAIAAMGFDVVYLPPIHPIGTTHRKGRNNTLSATGDDVGSPWAIGSPEGGHDSIHPALGTLDDFDHFVTEAGKLGLEIALDFALQCSPDHPWVHKHPEWFHHRPDGTIAHAENPPKKYQDIYPIAFDADPDGLATETVRILRHWMDHGVRIFRVDNPHTKPVAFWERVIADINGTDPDVIFLAEAFTRPAMMATLAQIGFQQSYTYFTWRNTKQELTEYLTELSGEAASYMRPNFFANTPDILHAYLQHGGRPAFEVRAVLAATLSPTWGIYSGYELCENTPLREGSEEYLDSEKYQLKPRDWTRAAREGTTIAPLVTRLNTIRRENPALRQLRDLHFHPTDKEEVIAYSKRQGSNTVLVVVNLDPRHTQEATVSLDMPQLGLDWHESVPVRDELTGETYHWGRANYVRLEPGRTPAHVCTVLR | OC[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([N@H+]1CCP(=O)(O)O)CO)O | 95 | 4.022276 | O=P(O)(O)CC[N@@H+]1[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1CO | -1.592292 |
MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIED | O[C@@H]1[C@@H](CSSC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 20 | 4.69897 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | -1.158478 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Fc1ccccc1S(=O)(=O)N | 0.314 | 6.50307 | NS(=O)(=O)c1ccccc1F | -0.001907 |
FNILLATDSYKVTHYKQYPPNTSKVYSYFECREYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNI | O=C(c1ccc(cc1)NC(=O)n1cc2c(c1)cccc2)NCCCc1ccccc1 | 0.009 | 8.045757 | O=C(NCCCc1ccccc1)c1ccc(NC(=O)n2cc3ccccc3c2)cc1 | 0.987077 |
RTGYDNREIVMKYIHYKLSQRGYEWDAGSEVVHLTLRQAGDDFSRRYRRDFAEMSSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREMSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGP | Clc1ccc(cc1)C1=C(COCC1)C[NH+]1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(c(c1)N(=O)=O)NC1CCOCC1 | 0.059 | 7.229148 | O=C(NS(=O)(=O)c1ccc(NC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC[NH+](CC3=C(c4ccc(Cl)cc4)CCOC3)CC2)cc1 | 0.463566 |
REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGT | [NH3+][C@H](C(=O)O)Cc1ccc(cc1)F | 0.95 | 6.022276 | [NH3+][C@@H](Cc1ccc(F)cc1)C(=O)O | -0.310134 |
ELSGTVTFWDTSNEAEKATYQALAEGFEKEHPKVDVKYVNVPFGEANAKFKNAAGGNSGAPDVMRTEVAWVADFASIGYLAPLDGTPALDDGSDHLPQAAASTRYEGKTYAVPQVIDTLALFYNKELLTKAGVEVPGSVAELKTAAAEITEKTGATGLYLRGDDPYWFLPYLYGEGGDLVDEKNKTVTVDDEAGVRAYRVIKDLVDSKAAITDASDGWNNMQNAFKSGKVAMMVNGPWAIEDVKAGARFKDAGNLGVAPVPAGSAGQGSPQGGWNLSVYAGSKNLDASYAFVKYMSSAKVQQQTTEKLSLLPTRTSVYEVPSVADNEMVKFFKPAVDKAVERPWIAEGNALFEPIRLQMANVLSGETSPDEAAANTGDAYRKLLKDYK | 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]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O | 248 | 3.605548 | C[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](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O | -1.859447 |
HHHHHMMWKPGDECFALYWEDNKFYRAEVEALHSSGMTAVVKFIDYGNYEEVLLSNIKPI | [NH3+]Cc1ccc2c(c1)n(C)c(=O)n2C | 104 | 3.982967 | Cn1c(=O)n(C)c2cc(C[NH3+])ccc21 | -1.617492 |
PAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGT | OC(=O)[C@@H]1COc2c(O1)cccc2 | 900 | 3.045758 | O=C(O)[C@@H]1COc2ccccc2O1 | -2.218318 |
RWVQFMKEAGQGSRDMWRAYSDMKKANWKNSDKYFHARGNYDAARRGPGGAWAAKVISDAREAVQKFTGHGDSRADQFANEWGRSGKDPNHFRPAGLPKRY | OC/C=C(/C=C/C=C(/C=C/[C@@H]1[C@@H](C)CCCC1(C)C)\C)\C | 0.386 | 6.413413 | CC(/C=C/[C@@H]1[C@@H](C)CCCC1(C)C)=C\C=C\C(C)=C\CO | -0.059385 |
ATQGVFTLPANTRFGVTAFANSSNTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG | CO[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O | 0.19 | 6.721246 | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 0.137961 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | CCCN(C(=O)c1cc(C)cc(c1)C(=O)N[C@H]([C@@H]([C@@H]1[NH2+]CCN(C1)S(=O)(=O)c1ccccc1)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]2CN(S(=O)(=O)c3ccccc3)CC[NH2+]2)c1 | 1.292949 |
STNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE | C/C=C/CN1C=C(c2cccc(c2)C(=O)N(C)C)C2=CC=N[C@H]2C1=O | 0.25 | 6.60206 | C/C=C/CN1C=C(c2cccc(C(=O)N(C)C)c2)C2=CC=N[C@H]2C1=O | 0.061553 |
FKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRL | Fc1cccc2c1[C@H](CC2)[N@@H+]1C[C@@H]([C@H](C1)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)C)[NH+](C)C | 0.0015 | 8.823909 | C[NH+](C)[C@H]1C[N@@H+]([C@H]2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 | 1.485933 |
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ | OC(=O)[C@]12CC[C@@](C2(C)C)(C(=O)O1)C | 3,200 | 2.49485 | CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)OC2=O | -2.571493 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COc1cc2c(cc1OC)CCN([C@H]2C)S(=O)(=O)N | 0.0873 | 7.058986 | COc1cc2c(cc1OC)[C@H](C)N(S(N)(=O)=O)CC2 | 0.354478 |
TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRKK | COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC | 0.43 | 6.366531 | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | -0.089439 |
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.