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 |
|---|---|---|---|---|---|
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | Clc1ccc(c(c1)Cl)OCCCNc1ncc[nH]1 | 66.199997 | 4.179142 | Clc1ccc(OCCCNc2ncc[nH]2)c(Cl)c1 | -1.491729 |
GEFQRKLYKELVKNYNPDVIPTQRDRPVTVYFSLSLLQIMDVDEKNQVVDVVIWLQMSWTDHYLQWNVSEYPGVKQVSVPISSLWKPDILLYNAIERPEVLTPQLALVNSSGHVQYLPSIRQRFSCDVSGVDTESGATCKLKFGSWTHHSRELDLQMQEADISGYIPYSRFELVGVTQKRSERFYECCKEPYPDVTFTVTFRKKG | O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H]([N@@H+]1C)CC(=O)c1ccccc1 | 2.14 | 5.669586 | C[N@@H+]1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1 | -0.536236 |
HMSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEET | Cc1c(Cl)nc(nc1Cl)C1CC1 | 8.7 | 5.060481 | Cc1c(Cl)nc(C2CC2)nc1Cl | -0.926721 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRDLLTQIGATLNF | 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 | 0.00092 | 9.036212 | 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 | 1.622037 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | CCCCN(C(=O)c1cc(c(cc1O)O)c1[nH][nH]c(=O)[n+]1c1ccccc1F)C | 0.017 | 7.769551 | CCCCN(C)C(=O)c1cc(-c2[nH][nH]c(=O)[n+]2-c2ccccc2F)c(O)cc1O | 0.810007 |
EIPLKYGATNEGKRQDPAMQKFRDNRLGAFIHWGLYAIPGGEWNGKVYGGAAEWLKSWAKVPADEWLKLMDQWNPTKFDAKKWAKMAKEMGTKYVKITTKHHEGFCLWPSKYTKYTVANTPYKRDILGELVKAYNDEGIDVHFYFSVMDWSNPDYRYDIKSKEDSIAFSRFLEFTDNQLKELATRYPTVKDFWFDGTWDASVKKNGWWTAHAEQMLKELVPGVAINSRLRADDKGKRHFDSNGRLMGDYESGYERRLPDPVKDLKVTQWDWEACMTIPENQWGYHKDWSLSYVKTPIEVIDRIVHAVSMGGNMVVNFGPQADGDFRPEEKAMATAIGKWMNRYGKAVYACDYAGFEKQDWGYYTRGKNDEVYMVVFNQPYSERLIVKTPKGITVEKATLLTTGEDITVVETTRNEYNVSVPKKNPGEPYVIQLKVRAA | OC[C@@H]1[NH2+][C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O | 0.755 | 6.122053 | OC[C@@H]1[NH2+][C@@H](CO)[C@@H](O)C(O)[C@@H]1O | -0.246169 |
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS | Oc1cccc(c1)c1cccc(c1)C[C@H](C(=O)O)[NH3+] | 3.9 | 5.408936 | [NH3+][C@H](Cc1cccc(-c2cccc(O)c2)c1)C(=O)O | -0.703334 |
MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQLVPR | COc1c(/C=C/C(=O)N2[NH2+]Cc3c([C@H]2CC(C)C)cccc3)cc(cc1OC)Cc1cnc(nc1N)N | 0.0082 | 8.086186 | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2[NH2+]Cc3ccccc3[C@H]2CC(C)C)c1OC | 1.012995 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESRSHHHH | CC(Oc1cc(ccc1O)C[N@H+]1CC[C@@]2(C[C@@H]1C)CN(S(=O)(=O)N2c1cccc(c1)F)C)C | 0.057 | 7.244125 | CC(C)Oc1cc(C[N@H+]2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O | 0.473167 |
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1nnc(c1)CN1CC(=C(NC1=O)O)C | 25.799999 | 4.58838 | CC1=C(O)NC(=O)N(Cc2cn([C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)nn2)C1 | -1.229375 |
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS | OCC1CCN(CC1)c1ccccc1C[NH3+] | 1,821 | 2.73969 | [NH3+]Cc1ccccc1N1CCC(CO)CC1 | -2.414531 |
AMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQCSNGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT | [NH3+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)CC(C)C)COP(=O)(O)O | 140 | 3.853872 | CC(C)C[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)C[NH3+])C(=O)NCC(=O)O | -1.700252 |
MELIRIAMKKDLENDNSLMNKWATVAGLKNPNPLYDFLNHDGKTFNEFSSIVNIVKSQYPDREYELMKDYCLNLDVKTKAARSALEYADANMFFEIEDVLIDSMISCSNMKSKEYGKVYKIHRELSNSVITEFEAVKRLGKLNIKTPEMNSFSRLLLLYHYLSTGNFSPMAQLIKQIDLSEISENMYIRNTYQTRVHVLMSNIKLNENSLEECREYSKKALESTNILRFQVFSYLTIGNSLLFSNYELAQENFLKGLSISVQNENYNMIFQQALCFLNNVWRKENKWINFESDSIMDLQEQAHCFINFNENSKAKEVLDKLDLLVHNDNELAMHYYLKGRLEQNKACFYSSIEYFKKSNDKFLIRLPLLELQKMGENQKLLELLLLLEYA | CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)C)CCCNC(=N)N)NC(=O)C[NH3+] | 0.04 | 7.39794 | CSCC[C@H](NC(=O)C[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)O | 0.571775 |
LDNGLARTPTMGWLHWERFMCNLDCQEEPDSCISEKLFMEMAELMVSEGWKDAGYEYLCIDDCWMAPQRDSEGRLQADPQRFPHGIRQLANYVHSKGLKLGIYADVGNKTCAGFPGSFGYYDIDAQTFADWGVDLLKFDGCYCDSLENLADGYKHMSLALNRTGRSIVYSCEWPLYMWPFQKPNYTEIRQYCNHWRNFADIDDSWKSIKSILDWTSFNQERIVDVAGPGGWNDPDMLVIGNFGLSWNQQVTQMALWAIMAAPLFMSNDLRHISPQAKALLQDKDVIAINQDPLGKQGYQLRQGDNFEVWERPLSGLAWAVAMINRQEIGGPRSYTIAVASLGKGVACNPACFITQLLPVKRKLGFYEWTSRLRSHINPTGTVLLQLENTM | OC[C@H]1[NH2+]C[C@@H]([C@H]([C@H]1O)O)O | 0.0391 | 7.407823 | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@H]1O | 0.578111 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | O=C1N(C[C@@H]2[C@H]1[C@H](c1ccc(cc1)C(=N)N)[N@@H+]1[C@H]2CCC1)Cc1ccc2c(c1)OCO2 | 7.7 | 5.113509 | N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C[C@H]3[C@@H]3CCC[N@@H+]32)cc1 | -0.892725 |
MIIGNNLHVDAFYDEATSTISYLVMDRETRQCALIDSVLDYDPKSGRTCSASADRLVERVNELNASVRWVLETHVHADHLSAAAYLKEKLGGHTAIGAHITQVQKVFGALFNAEPGFARDGSQFDVLLEDEEGFRIGNLQARALHTPGHTPACMSFMIDAGEIAVFVGDTLFMPDYGTARCDFPGADARTLYRSIRRLLAFPDQTRLFMCHDYLPGGRDMQYVTTVAEQRASNIHIHQGIDEDSFVAMREARDKTLEMPVLILPSVQVNMRSGQLPPPEANGVSYLKIPLNKL | SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+] | 1.6 | 5.79588 | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O | -0.455272 |
IPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGT | COC1=C[C@H]2C(=NC(=C2)C(=O)NS(=O)(=O)C)C=C1 | 210 | 3.677781 | COC1=C[C@@H]2C=C(C(=O)NS(C)(=O)=O)N=C2C=C1 | -1.813141 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPANIIGRNLLTQIGATLNF | 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 | 0.00181 | 8.742321 | 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 | 1.433629 |
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYK | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O | 4 | 5.39794 | C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 | -0.710383 |
WRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFP | COc1ccc(cc1)n1nnc(c1)c1ccc(s1)S(=O)(=O)N | 0.0064 | 8.19382 | COc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1 | 1.081997 |
GDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLRLV | SC[C@H](C(=O)N1CCC[C@H]1C(=O)O)C | 39 | 4.408936 | C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O | -1.344413 |
MVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIKEGSMSEDDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMTPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIA | CNc1nccc(n1)C1=C[C@H](C(=O)N=C1)NC(=O)c1ccc(cc1)N1CCCCC1 | 0.016 | 7.79588 | CNc1nccc(C2=C[C@@H](NC(=O)c3ccc(N4CCCCC4)cc3)C(=O)N=C2)n1 | 0.826886 |
GDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR | Cn1c(=O)cc(c2c1cccc2)CP(=O)(O)O | 81 | 4.091515 | Cn1c(=O)cc(CP(=O)(O)O)c2ccccc21 | -1.547904 |
SKPQPIAAANWKSGSPDSLSELIDLFNSTSINHDVQCVVASTFVHLAMTKERLSHPKFVIAAQNAGNADALASLKDFGVNWIVLGHSERRWYYGETNEIVADKVAAAVASGFMVIACIGETLQERESGRTAVVVLTQIAAIAKKLKKADWAKVVIAYEPVWAIGTGKVLTPQQAQEAHALIRSWVSSKIGADVAGELRILYGGSVNGKNARTLYQQRDVNGFLVGGASLKPEFVDIIKATQ | OC(=O)COP(=O)(O)O | 170 | 3.769551 | O=C(O)COP(=O)(O)O | -1.754309 |
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRWE | [NH3+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=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@H](O)C)Cc1ccccc1)C(C)C)Cc1ccccc1)CC(C)C)[C@H](CC)C | 32 | 4.49485 | CC[C@H](C)[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)C(C)C | -1.289335 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Cc1ccc(cc1)S(=O)(=O)N | 0.3188 | 6.496482 | Cc1ccc(S(N)(=O)=O)cc1 | -0.006131 |
ERPTFYRQELNKTIWEVPERYQNLSPVGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | Cc1nnc(o1)c1ccc(c(c1)c1ccc(cc1)C(=O)NCC1CC1)C | 0.48 | 6.318759 | Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1 | -0.120065 |
QFSVLGPSGPILAMVGEDADLPCHLFPTMSAETMELKWVSSSLRQVVNVYADGKEVEDRQSAPYRGRTSILRDGITAGKAALRIHNVTASDSGKYLCYFQDGDFYEKALVELKVLEHH | OC[C@@H](CCO[P@](=O)(OP(=O)(O)O)O)C | 3.06 | 5.514278 | C[C@@H](CO)CCO[P@@](=O)(O)OP(=O)(O)O | -0.635801 |
MKIGIIGAMEEEVTLLRDKIDNRQTITLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLASTLKVGDIVVSDETRYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAESCIRELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPDAVAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSFDEFLAVAAKQSTLMVETLVQKLA | CCCCSC[C@H]1C[N@H+](C[C@@H]1O)Cc1c[nH]c2c1ncnc2N | 0.000002 | 11.823909 | CCCCSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O | 3.40917 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | C[C@H](Cn1ccc2c1cccc2)CNC(=O)c1ccc(cc1)S(=O)(=O)N | 0.00023 | 9.638272 | C[C@@H](CNC(=O)c1ccc(S(N)(=O)=O)cc1)Cn1ccc2ccccc21 | 2.008004 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKSQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDSELKILDFGTRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSLESRDLLIDEWKSLTYDEVISFVPPP | Fc1ccc(cc1)C[N@@H+]1C[C@@H](C)N(C[C@@H]1C)C(=O)c1cc2c(cn(c2cc1Cl)C)C(=O)C(=O)N(C)C | 0.0082 | 8.086186 | C[C@H]1CN(C(=O)c2cc3c(C(=O)C(=O)N(C)C)cn(C)c3cc2Cl)[C@H](C)C[N@H+]1Cc1ccc(F)cc1 | 1.012995 |
KSDVKLLGAWPSPYVMRARITLNVKSVDYELLEETLGSKSDLLLKSNPVHKKIPVLIHNDKPICESLIIVHYIDEFWSSGPSILPSDPYDRAIARFWAAYLDEKWYPSLKGIASAQGEEAKKAAVDQVGESLALIEDTYVKLSKGKPFFGGEKIGYLDIAFGCFLGWLRVTEKTSGVKFLNEAKTPHLAKWAVRFCADPAVKDVMPETEKLAEFAKLLA | SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+] | 5.2 | 5.283997 | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O | -0.78343 |
IPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTF | COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)c1cc2c(o1)cccc2 | 1.8 | 5.744728 | COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)c1cc3ccccc3o1)n2CC(=O)O | -0.488065 |
GYTVAVVGATGAVGAQMIKMLEESTLPIDKIRYLASARSAGKSLKFKDQDITIEETTETAFEGVDIALFSAGSSTSAKYAPYAVKAGVVVVDNTSYFRQNPDVPLVVPEVNAHALDAHNGIIACPNCSTIQMMVALEPVRQKWGLDRIIVSTYQAVSGAGMGAILETQRELREVLNDGVKPCDLHAEILPSGGDKKHYPIAFNALPQIDVFTDNDYTYEEMKMTKETKKIMEDDSIAVSATCVRIPVLSAHSESVYIETKEVAPIEEVKAAIAAFPGAVLEDDVAHQIYPQAINAVGSRDTFVGRIRKDLDAEKGIHMWVVSDNLLKGAAWNSVQIAETLHERGLVRPTAELKFELK | OC(=O)[C@@H]1CC[C@H](CC1)C(=O)O | 450 | 3.346787 | O=C(O)[C@H]1CC[C@H](C(=O)O)CC1 | -2.025333 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | CCCc1nc2ccccc2c2n1nc(n2)N | 32.400002 | 4.489455 | CCCc1nc2ccccc2c2nc(N)nn12 | -1.292794 |
MKMVVAVIRPEKLECVKKALEERGFVGMTVTEVKGRGEQVDLLQKTKVEVVVSDDAVDEVVEAIVSSARTGKFGDGRIFVIPVEKSVKIRTGDEEVA | 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 | 338 | 3.471083 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.94565 |
GMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKE | Cn1cnc(c1)Cn1ccc2c1cc(C[NH2+]C[C@@H]1N=c3c(=C1[C@H]1NC(=O)c4c1cc(O)cc4)cccc3)cc2 | 1.36 | 5.866461 | Cn1cnc(Cn2ccc3ccc(C[NH2+]C[C@@H]4N=c5ccccc5=C4[C@H]4NC(=O)c5ccc(O)cc54)cc32)c1 | -0.410024 |
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRP | OCCNc1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1 | 13.7 | 4.863279 | OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12 | -1.053143 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)S(=O)(=O)N | 0.0077 | 8.113509 | NS(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1 | 1.030511 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | N#Cc1ccc(cc1)c1ccc(cc1)S(=O)(=O)N | 0.0012 | 8.920818 | N#Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1 | 1.54806 |
LPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNE | SCCC(=O)NCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C | 0.067 | 7.173925 | CN(C)c1cccc2c(S(=O)(=O)NCCCCNC(=O)CCS)cccc12 | 0.428164 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP | CCOc1cc(ccc1Nc1ncc2c(n1)N(Cc1scc(c1)C)[C@@H](C(=O)N2C)CC)[C@@H]1CC[N@H+](CC1)C | 0.044 | 7.356547 | CCOc1cc(C2CC[NH+](C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cc(C)cs1)[C@H](CC)C(=O)N2C | 0.545239 |
EHVILLNAQGVPTGTLEKYAAHTADTRLHLAFSSWLFNAKGQLLVTRRALSKKAWPGVWTNSVAGHPQLGESNEDAVIRRCRYELGVEITPPESIYPDFRYRATDPSGIVENEVCPVFAARTTSALQINDDEVMDYQWCDLADVLHGIDATPWAFSPWMVMQATNREARKRLSAFT | BrC[C@@](CCO[P@](=O)(OP(=O)(O)O)O)(O)C | 1.4 | 5.853872 | C[C@](O)(CBr)CCO[P@@](=O)(O)OP(=O)(O)O | -0.418095 |
APQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGETFQVEVPGSQHIDSQKKAIERMKDTLRITYLTETKIDKLCVWNNKTPNSIAAISMKN | OC[C@H]1O[C@H](Oc2cc(CO)cc(c2)N(=O)=O)[C@@H]([C@H]([C@H]1O)O)O | 60 | 4.221849 | O=[N+]([O-])c1cc(CO)cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1 | -1.46435 |
MVNVTVAYQTSAEPAKVAQADNTFAKESGATVDWRKFDSGASIVRALASGDVQIGNLGSSPLAVAASQQVPIEVFLLASKLGNSEALVVKKTISKPEDLIGKRIAVPFISTTHYSLLAALKHWGIKPGQVEIVNLQPPAIIAAWQRGDIDGAYVWAPAVNALEKDGKVLTDSEQVGQWGAPTLDVWVVRKDFAEKHPEVVKAFAKSAIDAQQPYIANPDVWLKQPENISKLARLSGVPEGDVPGLVKGNTYLTPQQQTAELTGPVNKAIIDTAQFLKEQGKVPAVANDYSQYVTSRFV | NC(=O)C[NH2+]CCS(=O)(=O)O | 7.463 | 5.127087 | NC(=O)C[NH2+]CCS(=O)(=O)O | -0.884021 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=S(=O)(c1ccccc1)Nc1nnc(s1)S(=O)(=O)N | 0.007 | 8.154902 | NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1 | 1.057047 |
FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVNLSTQIFCHNDYPETITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTDKPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYANNDVVVPT | OC[C@H]1O[C@H](OCC#Cc2cccnc2)[C@H]([C@H]([C@@H]1O)O)O | 0.0943 | 7.025488 | OC[C@H]1O[C@H](OCC#Cc2cccnc2)[C@@H](O)[C@@H](O)[C@@H]1O | 0.333004 |
TEIHPSCVTRQKVIGAGEFGEVYKGMLKTKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIR | Cc1ccc(cc1Nc1nc(nc2c1cnn2C)c1cccnc1)C(=O)Nc1cccc(c1)C(F)(F)F | 0.013 | 7.886056 | Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C | 0.884696 |
DTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDAVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQMLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKVVDGLEKAIYQGPS | Cc1nc2n(c1[C@H]1C=CN=N1)cc(cc2)C | 18 | 4.744728 | Cc1ccc2nc(C)c([C@H]3C=CN=N3)n2c1 | -1.129144 |
SNKKMINGGTVNNWICINFSRQVQDNLARTFCQELAQMCYVSGMAFNPEPVLPPVSARPEQVEKVLKTRYHDATSKLSQGKEIDLLIVILPDNNGSLYGDLKRICETELGIVSQCCLTKHVFKMSKQYMANVALKINVKVGGRNTVL | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O | 4,990 | 2.301899 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -2.695189 |
SGEADCGLRPLFEKKSLEDKTERELLESYI | NC(=N)NCCCNC(=O)[C@@H]1CS[C@@H]2N1C(=O)[C@@H](CC2)NS(=O)(=O)Cc1ccccc1 | 0.145 | 6.838632 | N=C(N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N21 | 0.213214 |
TRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMT | OCC1CCN(CC1)c1cc2nc(n(c2cc1NC(=O)c1cnn2c1nccc2)C)N1CCOCC1 | 0.0018 | 8.744727 | Cn1c(N2CCOCC2)nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc21 | 1.435172 |
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQA | COC(=O)Nc1ccc(cc1)c1ccnc(c1)[C@H](Cc1ccccc1)NC(=O)/C=C/c1cc(Cl)ccc1n1cnnn1 | 0.023 | 7.638272 | COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1 | 0.725847 |
VDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKE | CCCCCCCCCCCCCCCCCC(=O)O | 1.64 | 5.785156 | CCCCCCCCCCCCCCCCCC(=O)O | -0.462147 |
GDFVVGMVTDSGDIDDKSFNQQVWEGISRFAQENNAKCKYVTASTDAEYVPSLSAFADENMGLVVACGSFLVEAVIETSARFPKQKFLVIDAVVQDRDNVVSAVFGQNEGSFLVGVAAALKAKEAGKSAVGFIVGMELGMMPLFEAGFEAGVKAVDPDIQVVVEVANTFSDPQKGQALAAKLYDSGVNVIFQVAGGTGNGVIKEARDRRLNGQDVWVIGVDRDQYMDGVYDGSKSVVLTSMVKRADVAAERISKMAYDGSFPGGQSIMFGLEDKAVGIPEENPNLSSAVMEKIRSFEEKIVSKEIVVPVRSARMMN | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N | 0.27 | 6.568636 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 0.040126 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTISLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKE | OC[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)NC(=N)N)C)NS(=O)(=O)Cc1ccccc1 | 0.002 | 8.69897 | C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(NC(=N)N)cc1 | 1.405838 |
MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG | OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N)CCC(=O)O)NC(=O)[C@@H](C[P@@](=O)(c1ccc(cc1)Br)O)Cc1onc(c1)c1ccccc1 | 0.0155 | 7.809668 | NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cc(-c2ccccc2)no1)C[P@](=O)(O)c1ccc(Br)cc1 | 0.835725 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C | 0.00092 | 9.036212 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 1.622037 |
VTWRLASSFPKSLDTIFGGAEVLSKMLSEATDGNFQIQVFSAGELVPGLQAADAVTEGTVECCHTVGYYYWGKDPTFALAAAVPFSLSARGINAWHYHGGGIDLYNEFLSQHNIVAFPGGNTGVQMGGWFRREINTVADMQGLKMRVGGFAGKVMERLGVVPQQIAGGDIYPALEKGTIDATEWVGPYDDEKLGFFKVAPYYYYPGWWEGGPTVHFMFNKSAYEGLTPTYQSLLRTACHAADANMLQLYDWKNPTAIKSLVAQGTQLRPFSPEILQACFEAANEVYAEMEASNPAFKKIWDSIKAFRSEHYTWAQIAEYNYDTFMMVQQNAGKL | OC(=O)C(=O)C | 0.27 | 6.568636 | CC(=O)C(=O)O | 0.040126 |
MTIEELKTRLHTEQSVCKTETGIDQQKANDVIEGNIDVEDKKVQLYCECILKNFNILDKNNVFKPQGIKAVMELLIDENSVKQLVSDCSTISEENPHLKASKLVQCVSKYKTMKSVDFL | c1ccc(cc1)Nc1cccc2c1cccc2 | 0.32 | 6.49485 | c1ccc(Nc2cccc3ccccc23)cc1 | -0.007177 |
SSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQT | OC(=O)Cc1cc(O)ccc1O | 5,850 | 2.232844 | O=C(O)Cc1cc(O)ccc1O | -2.739459 |
DKPQFPGASAEFIDKLEFIQPNVISGIPIYRVMDRQGQIINPSEDPHLPKEKVLKLYKSMTLLNTMDRILYESQRQGRISFYMTNYGEEGTHVGSAAALDNTDLVFGQYREAGVLMYRDYPLELFMAQCYGNISDLGKGRQMPVHYGCKERHFVTISSPLATQIPQAVGAAYAAKRANANRVVICYFGEGAASEGDAHAGFNFAATLECPIIFFCRNNGYAISTPTSEQYRGDGIAARGPGYGIMSIRVDGNDVFAVYNATKEARRRAVAENQPFLIEAMTYRIGHHSTSDDSSAYRNYWDKQDHPISRLRHYLLSQGWWDEEQEKAWRKQSRRKVMEAFEQAERKPKPNPNLLFSDVYQEMPAQLRKQQESLARHLQTYGEHYPLDHFDK | Cc1ncc(c(n1)N)C[NH+]1CSC(=C1C)CCO[P@](=O)(OP(=O)(O)O)O | 47.099998 | 4.326979 | CC1=C(CCO[P@@](=O)(O)OP(=O)(O)O)SC[NH+]1Cc1cnc(C)nc1N | -1.396953 |
MNIVVLISGNGSNLQAIIDACKTNKIKGTVRAVFSNKADAFGLERARQAGIATHTLIASAFDSREAYDRELIHEIDMYAPDVVVLAGFMRILSPAFVSHYAGRLLNIHPSLLPKYPGLHTHRNGDEEHGTSVHFVTDELDGGPVILQAKVPVFAGDSEDDITARVQTQEHAIYPLVISWFADGRLKMHENAAWLDGQRLPPQGYA | O=C(NCCCCOP(=O)(O)O)CSCC(=O)N(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)CCCc1c(N)nc([nH]c1=O)N | 0.0001 | 10 | Nc1nc(N)c(CCCN(C(=O)CSCC(=O)NCCCCOP(=O)(O)O)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1 | 2.239901 |
MDVFLMIRRHKTTIFTDAKESSTVFELKRIVEGILKRPPDEQRLYKDDQLLDDGKTLGEGFTSQTARPQAPATVGLAFRADDTFEALIEPFSSPPELPDVM | O[C@@H]1C[C@H](N(C1)C(=O)CC(C)(C)C)C(=O)NCc1ccc(cc1)c1ocnc1 | 22.200001 | 4.653647 | CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1 | -1.187533 |
DSELQLVEQRIRSFPDFPTPGVVFRDISPVLKDPASFRAAIGLLARHLKATHGGRIDYIAGLDSRGFLFGPSLAQELGLGCVLIRKRGKLPGPTLWASYSLGKAELEIQKDALEPGQRVVVVDDLLATGGTMNAACELLGRLQAEVLECVSLVELTSLKGREKLAPVPFFSLLQYE | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1[nH]c(=N)[nH]c2=O)COP(=O)(O)O | 170 | 3.769551 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 | -1.754309 |
GITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKP | CNS(=O)(=O)c1cccc(c1)c1oc2c(c1)C(=O)N=CC2 | 5.6 | 5.251812 | CNS(=O)(=O)c1cccc(-c2cc3c(o2)CC=NC3=O)c1 | -0.804063 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=N(=O)c1c(NCc2ccc(cc2)S(=O)(=O)N)ncnc1NCc1ccccc1 | 0.1 | 7 | NS(=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc1 | 0.316664 |
NRSLIVTTLLEEPFVMFRKSDRTLYGNDRFEGYCIDLLKELAHILGFSYEIRLVEDGKYGAQDDKGQWNGMVKELIDHKADLAVAPLTITHVREKAIDFSKPFMTLGVSILYRKGTPIDSADDLAKQTKIEYGAVKDGATMTFFKKSKISTFEKMWAFMSSKPSALVKNNEEGIQRTLTADYALLMESTTIEYITQRNCNLTQIGGLIDSKGYGIGTPMGSPYRDKITIAILQLQEEDKLHIMKEKWWRGCP | OC(=O)CC[C@@H](C(=O)O)[NH3+] | 0.494 | 6.306273 | [NH3+][C@@H](CCC(=O)O)C(=O)O | -0.12807 |
GSHMGEQVFAVESIRKKRVRKGKVEYLVKWKGWPPKYSTWEPEEHILDPRLVMAYEEKEERDRA | OC[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])[NH3+])C)C)CCCNC(=N)N)CCCC[N+](C)(C)C | 27.700001 | 4.55752 | C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O | -1.249158 |
SFINYSSREINCKIVYYGPGLCGKTTNLQYIYNKTAAETKGKLISLSTETDRTLFFDFLPLSLGEIRGFKTRFHLYTVPGQVFYDASRKLILKGVDGVVFVADSQIERMEANMESLENLRINLAEQGYDLNKIPYVIQYNKRDLPNAVTVEEMRKALNHRNIPEYQAVAPTGVGVFDTLKAVAKLVLTELKKGGGSHHHHHH | 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 | 0.12 | 6.920819 | 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 | 0.265902 |
SSSKVYKMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDLVTIRSESTFKNTEISFKLGVEFDEITADDRKVKSIITLDGGALVQVQKWDGKSTTIKRKRDGDKLVVECVMKGVTSTRVYERA | O=C1NC(=O)[C@H](S1)Cc1ccc(cc1)OC[C@@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C | 0.017 | 7.769551 | Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 | 0.810007 |
KCMEALGMESGEIHSDQITASSQYSTNWSAERSRLNYPENGWTPGEDSYREWIQVDLGLLRFVTAVGTQGAISKETKKKYYVKTYKIDVSSNGEDWITIKEGNKPVLFQGNTNPTDVVVAVFPKPLITRFVRIKPATWETGISMRFEVYGCKIT | O=C(N[C@H](C(=O)O)CCCNC(=N)N)CNC(=O)c1ccccc1 | 23 | 4.638272 | N=C(N)NCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O | -1.19739 |
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPP | OC(=O)CNS(=O)(=O)c1ccc(cc1)N1CCC(CC1)c1ccccc1 | 0.014 | 7.853872 | O=C(O)CNS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1 | 0.864063 |
ATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVQIYPVAALERI | COCC[C@H](CO)O | 3.5 | 5.455932 | COCC[C@@H](O)CO | -0.673205 |
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O | 82 | 4.086186 | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1 | -1.551321 |
KKNSKLKQDTIDRLTTDTYFTEKEIRQWHKGFLKDCPNGLLTEQGFIKIYKQFFPDGDPSKFASLVFRVFDENNDGAIEFEEFIRALSITSRGNLDEKLHWAFRLYDVDNDGYITREEMYNIVDAIYQMVGQQPQTEDENTPQKRVDKIFDQMDKNHDDRLTLEEFREGSKADPRMVQALSLG | O=C(NN1c2ccccc2Sc2c1cccc2)C[NH+]1CCCCC1 | 71 | 4.148742 | O=C(C[NH+]1CCCCC1)NN1c2ccccc2Sc2ccccc21 | -1.511218 |
NKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECG | OC(=O)[C@H](Cn1cc(F)c(=O)[nH]c1=O)[NH3+] | 0.004 | 8.39794 | [NH3+][C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O | 1.212854 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CC(=O)Nc1nnc(s1)S(=O)(=O)N | 0.01 | 8 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 0.957743 |
MSHEQFRAALQLVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVAVKKMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFLEGGALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILLTHDGRVKLSDFGFCAQVSKEVPRRKSLVGTPYWMAPELISRLPYGPEVDIWSLGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGFLDRLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNRT | C[NH+](C[C@H](c1ccccc1)NC(=O)N1CC2=C(C1(C)C)N=N[C@@H]2Nc1nc(C)nc2c1scc2)C | 0.0027 | 8.568636 | Cc1nc(N[C@H]2N=NC3=C2CN(C(=O)N[C@H](C[NH+](C)C)c2ccccc2)C3(C)C)c2sccc2n1 | 1.322284 |
FHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAAAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKAAELANLINNCMDYEPDHRPSFRAIIRDLNSL | OCc1ccn(n1)c1nc(Nc2ccc(cc2)C#N)nc(c1)N | 57.299999 | 4.241846 | N#Cc1ccc(Nc2nc(N)cc(-n3ccc(CO)n3)n2)cc1 | -1.451531 |
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | COc1ccc(cc1c1cn(C)c(=O)c2c1cc(cc2)c1cnn(c1)C)S(=O)(=O)CC | 0.015 | 7.823909 | CCS(=O)(=O)c1ccc(OC)c(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1 | 0.844854 |
ERTRRAILDAAMLVLADHPTAALGDIAAAAGVGRSTVHRYYPERTDLLRALARHVHDLSNAAIERADPTSGPVDAALRRVVESQLDLGPIVLFVYYEPSILADPELAAYFDIGDEAIVEVLNRASYPPGWARRVFWALMQAGYEAAKDGMPRHQIVDAIMTSLTSGIITLP | Nc1ccc2c(c1)nc1c(c2)ccc(c1)N | 0.079 | 7.102373 | Nc1ccc2cc3ccc(N)cc3nc2c1 | 0.382293 |
DNQCTVQVRLELGHRAQLRKKPTTEGFTHDWMVFVRGPEQCDIQHFVEKVVFWLHDSFPKPRRVCKEPPYKVEESGYAGFIMPIEVHFKNKEEPRKVCFTYDLFLNLEGNPPVNHLRCEKLTFNNPTTEFRYKLLRAGGVMVM | O=C(c1ccc2c(c1)cnn2C)NC1=CC2=NC(=N[C@@H]2C=C1)C[N@H+]1CCC[C@@H]1C | 0.077 | 7.113509 | C[C@H]1CCC[N@@H+]1CC1=N[C@@H]2C=CC(NC(=O)c3ccc4c(cnn4C)c3)=CC2=N1 | 0.389432 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(CN(S(=O)(=O)c1ccc(cc1)C(=O)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C | 0.000009 | 11.05061 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(C(N)=O)cc1 | 2.913424 |
AVTNEEVNQMIEDRKVDFNQNWYFKLNANSKEAIKPDADVSTWKKLDLPYDWSIFNDFDHESPAQNEGGQLNGGEAWYRKTFKLDEKDLKKNVRLTFDGVYMDSQVYVNGQLVGHYPNGYNQFSYDITKYLQKDGRENVIAVHAVNKQPSSRWYSGSGIYRDVTLQVTDKVHVEKNGTTILTPKLEEQQHGKVETHVTSKIVNTDDKDHELVAEYQIVERGGHAVTGLVRTASRTLKAHESTSLDAILEVERPKLWTVLNDKPALYELITRVYRDGQLVDAKKDLFGYRYYHWTPNEGFSLNGERIKFHGVSLHHDHGALGAEENYKAEYRRLKQMKEMGVNSIRTTHNPASEQTLQIAAELGLLVQEEAFDTWYGGKKPYDYGRFFEKDATHPEARKGEKWSDFDLRTMVERGKNNPAIFMWSIGNEIGEANGDAHSLATVKRLVKVIKDVDKTRYVTMGADKFRFGNGSGGHEKIADELDAVGFNYSEDNYKALRAKHPKWLIYGSETSSATRTRGSYYRPERELKHSNGPERNYEQSDYGNDRVGWGKTATASWTFDRDNAGYAGQFIWTGTDYIGEPTPWHNQNQTPVKSSYFGIVDTAGIPKHDFYLYQSQWVSVKKKPMVHLLPHWNWENKELASKVADSEGKIPVRAYSNASSVELFLNGKSLGLKTFNKKQTSDGRTYQEGANANELYLEWKVAYQPGTLEAIARDESGKEIARDKITTAGKPAAVRLIKEDHAIAADGKDLTYIYYEIVDSQGNVVPTANNLVRFQLHGQGQLVGVDNGEQASRERYKAQADGSWIRKAFNGKGVAIVKSTEQAGKFTLTAHSDLLKSNQVTVFTGKKE | OC[C@H]1[NH2+]C[C@@H]([C@H]([C@H]1O)O)O | 33.900002 | 4.4698 | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@H]1O | -1.305394 |
EMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHYVATRWYRAPEIMLNYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFLDDLPKEKLKELIFEETARFQPGYRS | Clc1ccc2c(c1)nc(o2)N | 940 | 3.026872 | Nc1nc2cc(Cl)ccc2o1 | -2.230424 |
SMKIDVVTIFPEYLQPVRQSLPGKAIDAGLVDVAVHDLRRWTHDVHKSVDDSPYGGGPGMVMKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWSTEDHLVIACGRYEGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVIIEAVLRLVPGVLGSLLEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQSRQRTIERRPDLL | N#Cc1c(N)n[nH]c1c1ccc2c(c1)n(Cc1cccnc1)cc2Cl | 8.5 | 5.070581 | N#Cc1c(N)n[nH]c1-c1ccc2c(Cl)cn(Cc3cccnc3)c2c1 | -0.920246 |
DEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV | Nc1ncn(c2-c1ncn2)Cc1ccc(cc1)c1ccc(cc1)Cn1ccc(=[N+](C)C)cc1 | 1.9 | 5.721246 | C[N+](C)=c1ccn(Cc2ccc(-c3ccc(Cn4cnc(N)c5ncnc4-5)cc3)cc2)cc1 | -0.503118 |
TQSKPTPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | COc1ccc(cc1S(=O)(=O)Nc1cc(Cl)ccc1O)Br | 4.71 | 5.326979 | COc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)ccc1O | -0.755874 |
MQTHAARMRTFMYWPSSVPVQPEQLAAAGFYYVGRNDDVKCFSCDGGLRCWESGDDPWVEHAKWFPGCEFLIRMKGQEYINNIHLTH | C[NH2+][C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1c1ccccc1)C1CCCCC1)C | 0.017 | 7.769551 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1 | 0.810007 |
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARI | O=C(c1nc(cnc1N)c1ccc(cc1)S(=O)(=O)N1CCOCC1)Nc1cccnc1 | 0.00281 | 8.551293 | Nc1ncc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C(=O)Nc1cccnc1 | 1.311166 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CCC[C@@H]2[C@H]1[C@H]1CCO[C@H]1O2)O)CC(C)C | 0.00001 | 11 | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCC[C@H]3O[C@@H]4OCC[C@@H]4[C@@H]23)cc1 | 2.88098 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSGTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | ON1CC=CCC1=S | 1,420 | 2.847712 | ON1CC=CCC1=S | -2.34528 |
SGFYHKHFLKLLDFTPAELNSLLQLAAKLKADKKSGKEEAKLTGKNIALIFEKDSTRTRCSFEVAAYDQGARVTYLGPSGSQIGHKESIKDTARVLGRMYDGIQYRGYGQEIVETLAEYASVPVWNGLTNEFHPTQLLADLLTMQEHLPGKAFNEMTLVYAGDARNNMGNSMLEAAALTGLDLRLVAPQACWPEAALVTECRALAQQNGGNITLTEDVAKGVEGADFIYTDVWVSMGEAKEKWAERIALLREYQVNSKMMQLTGNPEVKFLHCLPAFHDDQTTLGKKMAEEFGLHGGMEVTDEVFESAASIVFDQAENRMHTIKAVMVATLSK | OC(=O)[C@H](CCCN[P@@](=O)(NS(=O)(=O)O)N)[NH3+] | 0.000002 | 11.79588 | N[P@@](=O)(NCCC[C@H]([NH3+])C(=O)O)NS(=O)(=O)O | 3.391201 |
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDL | CCCCCCCN(c1nc2c(o1)cccc2)CCc1ccc(cc1)O[C@@](C(=O)O)(CC)C | 0.6848 | 6.164436 | CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(=O)O)cc1)c1nc2ccccc2o1 | -0.218998 |
RPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVNLHVLGGRQMHWPPG | COC(=O)[C@@H](N[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)C | 0.587 | 6.231362 | COC(=O)[C@H](C)N[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | -0.176094 |
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVK | C#Cc1cccc(c1)Nc1nc2cc(ccc2c2c1ncnc2)C(=O)O | 0.000175 | 9.756962 | C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1 | 2.084094 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVTFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTEGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLAECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1ccc(cc1)c1cnc2c(c1)cccc2 | 0.0002 | 9.69897 | NS(=O)(=O)c1ccc(-c2cnc3ccccc3c2)cc1 | 2.046916 |
KSNSKLKPEVVEELTRKTYFTEKEVQQWYKGFIKDCPSGQLDAAGFQKIYKQFFPFGDPTKFATFVFNVFDENKDGRIEFSEFIQALSVTSRGTLDEKLRWAFKLYDLDNDGYITRNEMLDIVDAIYQMVGNTVELPEEENTPEKRVDRIFAMMDKNADGKLTLQEFQEGSKADPSIVQALSLYDGL | O=C(CC1=C2C=CC=C[C@@H]2N=C1)N/N=C/c1ccc(c(c1)O)N(=O)=O | 43 | 4.366531 | O=C(CC1=C2C=CC=C[C@@H]2N=C1)N/N=C/c1ccc([N+](=O)[O-])c(O)c1 | -1.371597 |
MQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV | Clc1ccc(cc1)CC1=C(C2=CN=C3[C@H]2C=CC(=C3)Cl)[C@@](OC1=O)(O)Cc1ccc(cc1)Cl | 3.1 | 5.508638 | O=C1O[C@](O)(Cc2ccc(Cl)cc2)C(C2=CN=C3C=C(Cl)C=C[C@@H]23)=C1Cc1ccc(Cl)cc1 | -0.639417 |
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