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 |
|---|---|---|---|---|---|
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFVKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | NC(=O)C[C@@H](C(=O)N[C@H]([C@@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2 | 0.006 | 8.221848 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 1.099965 |
SLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSATRGITR | OC(=O)CCSCC(=O)N1C[C@@H](Oc2c1cccc2)C(=O)N | 19.5 | 4.709965 | NC(=O)[C@H]1CN(C(=O)CSCCC(=O)O)c2ccccc2O1 | -1.151429 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | Cc1nc(N)nc(c1)c1ccc2c3c1cccc3COC2 | 0.23 | 6.638272 | Cc1cc(-c2ccc3c4c(cccc24)COC3)nc(N)n1 | 0.084768 |
EDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSA | COc1cc(cc(c1OC)OC)c1cc2O[C@]3(C)CC[C@@]4([C@]([C@]3(Cc2c(=O)o1)O)(C)C(=O)C=CC4(C)C)O | 0.0017 | 8.769551 | COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC | 1.451086 |
GGVVLRVVTVLEEPFVMVSENVLGKPKKYQGFSIDVLDALSNYLGFNYEIYVAPDHKYGSPQEDGTWNGLVGELVFKRADIGISALTITPDRENVVDFTTRYMDYSVGVLLRRGTSIQSLQDLSKQTDIPYGTVLDSAVYQHVRMKGLNPFERDSMYSQMWRMINRNNVLESQAGIQKVKYGNYAFVWDAAVLEYVAINDPDCSFYTVGADRGYGIALQHGSPYRDVFSQRILELQQSGDMDILKHKWWPKNG | OC[C@H](C(=O)O)[NH3+] | 1,000 | 3 | [NH3+][C@H](CO)C(=O)O | -2.247652 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | CNC(=O)C1=N[C@@H](C(=C1CC)C(=O)C)C | 16 | 4.79588 | CCC1=C(C(C)=O)[C@@H](C)N=C1C(=O)NC | -1.096351 |
FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPETITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTDKPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYANNDVVVPT | COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O | 0.0236 | 7.627088 | COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 0.718677 |
PSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAPTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGGTVNLSTMAAIVVAAAGVPVVKHGNRAGADTLEALGVRIDLGPDLVARSLAEVGIGFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGLSSAEWLPAWEEGLRRASAAIDTGAAEQLLARWVRFGRQI | OC(=O)c1ccccc1Nc1ccccc1C(=O)O | 4 | 5.39794 | O=C(O)c1ccccc1Nc1ccccc1C(=O)O | -0.710383 |
LEPEPWFFKNLSRKDAERQLLAPGNTHGSFLIRESESTAGSFSLSVRDFDQNQGEVVKHYKIRNLDNGGFYISPRITFPGLHELVRHYTNASDGLCTRLSRPCQT | CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)CC(=O)O)NC(=O)C)CCC(=O)O)CCC(=O)O)C | 42 | 4.376751 | 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(CC(=O)O)cc1)NC(C)=O)C(=O)O | -1.365046 |
ARTFFVGGNFKLNGSKQSIKEIVERLNTASIPENVEVVICPPATYLDYSVSLVKKPQVTVGAQNAYLKASGAFTGENSVDQIKDVGAKWVILGHSERRSYFHEDDKFIADKTKFALGQGVGVILCIGETLEEKKAGKTLDVVERQLNAVLEEVKDWTNVVVAYEPVWAIGTGLAATPEDAQDIHASIRKFLASKLGDKAASELRILYGGSANGSNAVTFKDKADVDGFLVGGASLKPEFVDIINSRN | OC(=O)COP(=O)(O)O | 15 | 4.823909 | O=C(O)COP(=O)(O)O | -1.078382 |
QPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV | C[N@H+]1CCC[N@H+](CC1)Cc1ccc2c(c1)cccn2 | 4 | 5.39794 | C[N@H+]1CCC[N@@H+](Cc2ccc3ncccc3c2)CC1 | -0.710383 |
AEAADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKG | Clc1ccc(cn1)Cn1ccnc1N | 0.091 | 7.040958 | Nc1nccn1Cc1ccc(Cl)nc1 | 0.342922 |
FPTLISLLEVIEPEVLYSGYDSTLPDTSTRLMSTLNRLGGRQVVSAVKWAKALPGFRNLHLDDQMTLLQYSWMSLMAFSLGWRSYKQSNGNMLCFAPDLVINEERMQLPYMYDQCQQMLKISSEFVRLQVSYDEYLCMKVLLLLSTVPKDGLKSQAVFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEMVGGLLQFCFYTFVNKSLSVEFPEMLAEIISNQLPKFKAGSVKPLLFHQK | OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F | 0.02 | 7.69897 | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 0.764759 |
KGRLVIYCSATNVMCENAAKTFEQKYDVKTSFIRNGSGSTFAKIEAEKNNPQADVWYGGTLDPQSQAGELGLLEAYRSPNIDQIMPKFQDPAKVKGNLSSAVYIGILGFAVNTERLKKLGIEKIPQCWNDLTDPKLKGEIQIADPQSSGTAYTAIATFAQLWGEDKAFDYFKHLHPNISQYTKSGITPARNAARGETTVGIGFLHDYALEKEQGAPLEMVVPCEGTGYELGGVSILKGARNLDNAKLFVDFALSKEGQETAWKKGQALQTLTNTTAEQSPLAFDLTKLKLIDYDFEKYGASDERKRLINKWVDEIKLA | OC[C@@]1(O)O[C@@H]([C@H]([C@@H]1O)O)[C@@H](COP(=O)(O)O)O | 0.057 | 7.244125 | O=P(O)(O)OC[C@@H](O)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O | 0.473167 |
ETTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRHQGVDSYVGDEAQSKRGILTLKYPIEGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPKANREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNVPIYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIKEKLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPETLFQPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVMSGGTTMYPGIADRMQKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWITKQEYDEAGPSIVH | C/C=C/C(=O)C[C@H]1CC[C@@H]([C@@H](O1)CC(=O)NC[C@@H]([C@@H](C(=O)NCCC[C@H]1O[C@@]2(CCC[C@H](O2)CC[C@@H](/C=C(/[C@@H](O)C)\C)C)CC[C@@H]1C)C)O)C | 0.007 | 8.154902 | C/C=C/C(=O)C[C@H]1CC[C@H](C)[C@H](CC(=O)NC[C@H](O)[C@H](C)C(=O)NCCC[C@H]2O[C@@]3(CCC[C@@H](CC[C@H](C)/C=C(\C)[C@H](C)O)O3)CC[C@@H]2C)O1 | 1.057047 |
FACKTANGTAIPIGGGSANVYVNLAPAVNVGQNLVVDLSTQIFCHNDYPETITDYVTLQRGSAYGGVLSSFSGTVKYNGSSYPFPTTSETPRVVYNSRTDKPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYANNDVVVPT | CCCCCCCO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O | 0.003 | 8.522879 | CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 1.292949 |
HMASMEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLAFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFI | O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CC[NH2+]C2 | 37 | 4.431798 | O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CC[NH2+]C2 | -1.329756 |
KALSAVILAAGKGTRMYSDLPKVLHTIAGKPMVKHVIDTAHQLGSENIHLIYGHGGDLMRTHLANEQVNWVLQTEQLGTAHAVQQAAPFFKDNENIVVLYGDAPLITKETLEKLIEAKPENGIALLTVNLDNPTGYGRIIRENGNVVAIVEQKDANAEQLNIKEVNTGVMVSDGASFKKWLARVGNNNAQGEYYLTDLIALANQDNCQVVAVQATDVMEVEGANNRLQLAALERYFQNKQASKLLLEGVMIYDPARFDLRGTLEHGKDVEIDVNVIIEGNVKLGDRVKIGTGCVLKNVVIGNDVEIKPYSVLEDSIVGEKAAIGPFSRLRPGAELAAETHVGNFVEIKKSTVGKGSKVNHLTYVGDSEIGSNCNIGAGVITCNYDGANKFKTIIGDDVFVGSDTQLVAPVKVANGATIGAGTTITRDVGENELVITRVAQRHIQGWQRPI | COc1cc2c(ncnc2cc1O)Nc1ccc(cc1)NC(=O)c1ccccc1 | 0.5 | 6.30103 | COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1O | -0.131431 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=N)C1=C[C@H]2C(=NC(=N2)CC2=NC3=CC=CCC3=N2)C=C1 | 0.0235 | 7.628932 | N=C(N)C1=C[C@@H]2N=C(CC3=NC4=CC=CCC4=N3)N=C2C=C1 | 0.719859 |
EAGTAFIQTQQLHAAMADTFLEHMCRLDIDSPPITARNTGIICTIGPASRSVETLKEMIKSGMNVARLNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVEVGSKIYVDDGLISLQVKQKGADFLVTEVENGGSLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKASDVHEVRKVLGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDVANAVLDGADCIMLSGETAKGDYPLEAVRMQHLIAREAEAAIYHLQLFEELRRLAPITSDPTEATAVGAVEASFKCCSGAIIVLTKSGRYAHQVARYRPRAPIIAVTRNPQTARQAHLYRGIFPVLCKDPVQEAWAEDVDLRVNFAMNVGKARGFFKKGDVVIVLTGWRPFTNTMRVVPVP | OC(=O)[C@@H]([NH3+])CS | 7.04 | 5.152427 | [NH3+][C@@H](CS)C(=O)O | -0.867776 |
AADYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSDYSYSVKASILAGLDMIMVPNKYQQFISILTGHVNGGVIPMSRIDDAVTRILRVKFTMGLFENPYADPAMAEQLGKQEHRDLAREAARKSLVLLKNGKTSTDAPLLPLPKKAPKILVAGSHADNLGYQCGGWTIEWQGDTGRTTVGTTILEAVKAAVDPSTVVVFAENPDAEFVKSGGFSYAIVAVGEHPYTETKGDNLNLTIPEPGLSTVQAVCGGVRCATVLISGRPVVVQPLLAASDALVAAWLPGSEGQGVTDALFGDFGFTGRLPRTWFKSVDQLPMNVGDAHYDPLFRLGYGLTTNAT | CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O | 8 | 5.09691 | CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -0.903367 |
HGSRRNIVGCRIQHGWKEGNGPVTQWKGTVLDQVPVNPSLYLIKYDGFDCVYGLELNKDERVSALEVLPDRVATSRISDAHLADTMIGKAVEHMFETEDGSKDEWRGMVLARAPVMNTWFYITYEKDPVLYMYQLLDDYKEGDLRIMPDSLVGKQVEYAKRTGMVIHQVEAKPSVYFIKFDDDFHIYVYDLV | O=C(c1ccc(c(c1)Nc1ccccc1)C(=O)N1CCC(CC1)CC[NH+]1CCCC1)N1CCC(CC1)CC[NH+]1CCCC1 | 14.2 | 4.847712 | O=C(c1ccc(C(=O)N2CCC(CC[NH+]3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(CC[NH+]2CCCC2)CC1 | -1.063123 |
RTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLN | Nc1ncc[nH]1 | 3,600 | 2.443697 | Nc1ncc[nH]1 | -2.604285 |
ELYPGDIKSVLLTAEQIQARIAELGEQIGNDYRELSATTGQDLLLITVLKGAVLFVTDLARAIPVPTQFEFMAVSSYGSSGVVRILKDLDRDIHGRDVLIVEDVVDSGLTLSWLSRNLTSRNPRSLRVCTLLRKPDAVHANVEIAYVGFDIPNDFVVGYGLDYDERYRDLSYIGTLDPRVY | O=CC[N@H+](CCP(=O)(O)O)CC[N@H+](CCP(=O)(O)O)CCn1cnc2c1nc(N)[nH]c2=O | 1.6 | 5.79588 | Nc1nc2c(ncn2CC[N@H+](CC[N@H+](CC=O)CCP(=O)(O)O)CCP(=O)(O)O)c(=O)[nH]1 | -0.455272 |
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP | CCOc1cc([C@H](C(=O)O)Nc2ccc(cc2)C(=N)N)c(c(c1)O[C@H]1COCC1)F | 0.081 | 7.091515 | CCOc1cc(O[C@@H]2CCOC2)c(F)c([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1 | 0.375332 |
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKVS | CCCOc1ccn2c(c1)c(cc2C(=O)C)c1ccccc1S(=O)(=O)C | 0.136 | 6.866461 | CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1 | 0.231055 |
DVVMTQTPLSLPVSLGDQASISCRSSQSLVHSNGNTYLNWYLQKAGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGIYFCSQTTHVPPTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC | O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O | 0.0001 | 10 | C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)C[C@H](O)[C@@H]1O | 2.239901 |
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | CC(C[C@@H](C(=O)N[C@H](C(=O)O)CC1CCCCC1)N[P@](=O)(CNC(=O)OCc1ccccc1)O)C | 1.34 | 5.872895 | CC(C)C[C@H](N[P@@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)O | -0.405899 |
KELLPPIAHLYELPISKEASGLVHRTRQEISDLVHGRDKRLLVIIGPCSIHDPKAALEYAERLLKLRKQYENELLIVMRVYFEKPRTTVGWKGLINDPHLDGTFDINFGLRQARSLLLSLNNMGMPASTEFLDMITPQYYADLISWGAIGARTTESQVHRELASGLSCPVGFKNGTDGNLKIAIDAIGAASHSHHFLSVTKAGHSAIVHTGGNPDCHVILRGGKEPNYDAEHVSEAAEQLRAAGVTDKLMIDCSHANSRKDYTRQMEVAQDIAAQLEQDGGNIMGVMVESHLVEGRQDKPEVYGKSITDACIGWGATEELLALLAGANKKRMARA | OC(=O)[C@H](OP(=O)(O)O)C | 99 | 4.004365 | C[C@@H](OP(=O)(O)O)C(=O)O | -1.603775 |
PTTENLYFQGSMNIFEMLRIDEGLRLKIYKDCEGYYTIGIGHLLTKSPDLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAINHVFQMGVTGVAGFTNVLRMLQQKRWDEAAVNLAKSRWYNQCPDRAKRVITTFRTGTWDAYKNL | Cc1ccccc1 | 905 | 3.043351 | Cc1ccccc1 | -2.21986 |
RRDWENPGVTQLNRLAAHPPFASWRNSEEARTDRPSQQLRSLNGEWRFAWFPAPEAVPESWLECDLPEADTVVVPSNWQMHGYDAPIYTNVTYPITVNPPFVPTENPTGCYSLTFNVDESWLQEGQTRIIFDGVNSAFHLWCNGRWVGYGQDSRLPSEFDLSAFLRAGENRLAVMVLRWSDGSYLEDQDMWRMSGIFRDVSLLHKPTTQISDFHVATRFNDDFSRAVLEAEVQMCGELRDYLRVTVSLWQGETQVASGTAPFGGEIIDERGGYADRVTLRLNVENPKLWSAEIPNLYRAVVELHTADGTLIEAEACDVGFREVRIENGLLLLNGKPLLIRGVNRHEHHPLHGQVMDEQTMVQDILLMKQNNFNAVRCSHYPNHPLWYTLCDRYGLYVVDEANIETHGMVPMNRLTDDPRWLPAMSERVTRMVQRDRNHPSVIIWSLGNESGHGANHDALYRWIKSVDPSRPVQYEGGGADTTATDIICPMYARVDEDQPFPAVPKWSIKKWLSLPGETRPLILCEYAHAMGNSLGGFAKYWQAFRQYPRLQGGFVWDWVDQSLIKYDENGNPWSAYGGDFGDTPNDAQFCMNGLVFADRTPHPALTEAKHQQQFFQFRLSGQTIEVTSEYLFRHSDNELLHWMVALDGKPLASGEVPLDVAPQGKQLIELPELPQPESAGQLWLTVRVVQPNATAWSEAGHISAWQQWRLAENLSVTLPAASHAIPHLTTSEMDFCIELGNKRWQFNRQSGFLSQMWIGDKKQLLTPLRDQFTRAPLDNDIGVSEATRIDPNAWVERWKAAGHYQAEAALLQCTADTLADAVLITTAHAWQHQGKTLFISRKTYRIDGSGQMAITVDVEVASDTPHPARIGLNCQLAQVAERVNWLGLGPQENYPDRLTAACFDRWDLPLSDMYTPYVFPSENGLRCGTRELNYGPHQWRGDFQFNISRYSQQQLMETSHRHLLHAEEGTWLNIDGFHMGIGGDDSWSPSVSAEFQLSAGRYHYQLVWCQK | OC[C@H]1OC(=O)[C@@H]([C@H]([C@H]1O)O)O | 140 | 3.853872 | O=C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | -1.700252 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C(N[C@H]([C@@H](C(=O)N1CSC([C@H]1C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(C)C)O)Cc1ccccc1)COc1c(C)cccc1C | 0.00014 | 9.853872 | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O | 2.146221 |
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP | CCc1cc2ccc1CCOC(=O)Nc1cc(CN(C(=O)[C@@H]2Nc2cccc(c2)C(=O)N)C)c(cc1)S(=O)(=O)C(C)C | 0.023 | 7.638272 | CCc1cc2ccc1CCOC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1cccc(C(N)=O)c1 | 0.725847 |
SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | O=S(=O)(c1cccc2c1ccnc2)N1CC[NH2+]CCC1 | 5.7 | 5.244125 | O=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1 | -0.80899 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASF | [NH3+][C@H](C(=O)NCCOCCOCCNC(=O)c1ccc(cc1)S(=O)(=O)N)Cc1ccccc1 | 0.014 | 7.853872 | NS(=O)(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)[C@@H]([NH3+])Cc2ccccc2)cc1 | 0.864063 |
EPPPEPRITLKVGGQPVTFLVDTGAQHSVLTQNPGPLSDKSAWVQGATGGKRYRWTTDRKVHLATGKVTHSFLHVPDCPYPLLGRDLLTKLKAQIHFEGSGAQVVGPMGQPLQV | CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)O)C | 0.0002 | 9.69897 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 2.046916 |
VYQEPTDPKFPQQWYLSGVTQRDLNVKAAWAQGYTGHGIVVSILDDGIEKNHPDLAGNYDPGASFDVNDQDPDPQPRYTQMNDNRHGTRCAGEVAAVANNGVCGVGVAYNARIGGVRMLDGEVTDAVEARSLGLNPNHIHIYSASWGPEDDGKTVDGPARLAEEAFFRGVSQGRGGLGSIFVWASGNGGREHDSCNCDGYTNSIYTLSISSATQFGNVPWYSEACSSTLATTYSSGNQNEKQIVTTDLRQKCTESHTGTSASAPLAAGIIALTLEANKNLTWRDMQHLVVQTSKPAHLNANDWATNGVGRKVSHSYGYGLLDAGAMVALAQNWTTVAPQRKCIIDILTEPKDIGKRLEVRKTVTACLGEPNHITRLEHAQARLTLSYNRRGDLAIHLVSPMGTRSTLLAARPHDYSADGFNDWAFMTTHSWDEDPSGEWVLEIENTSEANNYGTLTKFTLVLYGTA | NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCCNC(=N)N)C(C)C)NC(=O)Cc1cccc(c1)CNC(=N)N | 0.000017 | 10.777284 | CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1cccc(CNC(=N)N)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1 | 2.738201 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [NH3+]Cc1ccc2c(c1)cco2 | 466 | 3.331614 | [NH3+]Cc1ccc2occc2c1 | -2.035061 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([N@@H+]1CCC(=C[C@H](C1)Cc1ccccc1)[C@@H](NC(=O)[C@@H]([NH3+])C)C)C | 0.43 | 6.366531 | COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)[N@@H+]1CCC([C@H](C)NC(=O)[C@H](C)[NH3+])=C[C@@H](Cc2ccccc2)C1)C(C)C)C(C)C | -0.089439 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | COc1ccc(cc1)C1=C(N=N[C@@H]1C)c1ccc(cc1O)O | 0.9 | 6.045757 | COc1ccc(C2=C(c3ccc(O)cc3O)N=N[C@@H]2C)cc1 | -0.295081 |
SRYTTEFHELEKIGSGEFGSVFKCVKRLDGCIYAIKRSKKPLAGSVDEQNALREVYAHAVLGQHSHVVRYFSAWAEDDHMLIQNEYCNGGSLADAISENYRIMSYFKEAELKDLLLQVGRGLRYIHSMSLVHMDIKPSNIFISRKVMFKIGDLGHVTRISSPQVEEGDSRFLANEVLQENYTHLPKADIFALALTVVCAAGAEPLPRNGDQWHEIRQGRLPRIPQVLSQEFTELLKVMIHPDPERRPSAMALVKHSVL | CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c1c2ccc(c1)Nc1ncc(c(n1)NC1CCC1)C(F)(F)F | 0.0787 | 7.104025 | CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12 | 0.383352 |
GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETWISSPSV | Cn1ncc(c1)CNc1cc(OC[C@H]2C[C@@H]2c2ccccn2)nc2n1ncc2 | 0.00023 | 9.638272 | Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3ccnn23)cn1 | 2.008004 |
SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR | OC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)O)CCCCNC(=O)C)CCCNC(=N)N)[NH3+] | 22 | 4.657578 | CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]([NH3+])CO)C(=O)NCC(=O)O | -1.185014 |
SSSIPMPAGVNPADLAAELAAVVTESVDEDYLLYECDGQWVLAAGVQAMVELDSDELRVIRDGVTRRQQWSGRPGAALGEAVDRLLLETDQAFGWVAFEFGVHRYGLQQRLAPHTPLARVFSPRTRIMVSEKEIRLFDAGIRHREAIDRLLATGVREVPQSRSVDVSDDPSGFRRRVAVAVDEIAAGRYHKVILSRCVEVPFAIDFPLTYRLGRRHNTPVRSFLLQLGGIRALGYSPELVTAVRADGVVITEPLAGTDDLESNSKEIVEHAISVRSSLEEITDIAEPGSAAVIDFMTVRVQHLGSTIRARLDPSSDRMAALEALFPAVTASGIPKAAGVEAIFRLDECPRGLYSGAVVMLSADGGLDAALTLRAAYQVGGRTWLRAGAGIIEESEPEREFEETCEKLSTLTPYLVARQ | OC(=O)/C(=C/[C@@H]1C=C1)/O[C@H]1C=CC=C(C1=O)C(=O)O | 12 | 4.920819 | O=C(O)C1=CC=C[C@H](O/C(=C\C2C=C2)C(=O)O)C1=O | -1.016255 |
ANLERTFIAIKPDGVQRGLVGEIIKRFEQKGFRLVAMKFLRASEEHLKQHYIDLKDRPFFPGLVKYMNSGPVVAMVWEGLNVVKTGRVMLGETNPADSKPGTIRGDFCIQVGRNIIHGSDSVKSAEKEISLWFKPEELVDYKSCAHDWVYE | OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O)O)n1cnc2c1ncnc2N | 0.1 | 7 | N=c1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO)O3)c2[nH]1 | 0.316664 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Nc1ccc(cc1)NNc1ccc(cc1)S(=O)(=O)N | 0.0307 | 7.512862 | Nc1ccc(NNc2ccc(S(N)(=O)=O)cc2)cc1 | 0.645449 |
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP | Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O | 52 | 4.283997 | O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1 | -1.424508 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEG | Clc1ccc2c(c1)CCC[C@@]12COc2c3N(C1)CCCC/C=C/CN(C(=O)C[C@](c(c3)cc2)(O)C(=O)O)C | 0.0005 | 9.30103 | CN1C/C=C/CCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)O)CC1=O | 1.791806 |
MRDLKGIFSALLVSFNEDGTINEKGLRQIIRHNIDKMKVDGLYVGGSTGENFMLSTEEKKEIFRIAKDEAKDQIALIAQVGSVNLKEAVELGKYATELGYDCLSAVTPFYYKFSFPEIKHYYDTIIAETGSNMIVYSIPFLTGVNMGIEQFGELYKNPKVLGVKFTAGDFYLLERLKKAYPNHLIWAGFDEMMLPAASLGVDGAIGSTFNVNGVRARQIFELTKAGKLKEALEIQHVTNDLIEGILANGLYLTIKELLKLEGVDAGYCREPMTSKATAEQVAKAKDLKAKFLS | OC[C@H]([C@H]([C@@H]([C@H](NC(=O)C)CCC(=O)C(=O)O)O)O)O | 900 | 3.045758 | CC(=O)N[C@H](CCC(=O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO | -2.218318 |
EFQDWPIVRIAAHLPDLIVYGHFSPERPFMDYFDGVLMFVDISGFTAMTEKFSSAMYMDRGAEQLVEILNYHISAIVEKVLIFGGDILKFAGDALLALWRVERKQLKNIITVVIKCSLEIHGLFETQEWEEGLDIRVKIGLAAGHISMLVFGDETHSHFLVIGQAVDDVRLAQNMAQMNDVILSPNCWQLCDRSMIEIESVPDQRAVKVNFLKPPPNFNFDEFFTKCTTFMHYYPSGEHKNLLRLATLKPDPELEMSLQKYVMESILKQIDNKQLQGYLSELRPVTIVFVNLMFEDQDKAEEIGPAIQDAYMHITSVLKIFQGQINKVFMFDKGCSFLCVFGFGEKVPDELTHALECAMDIFDFCSQVHKIQTVSIGVASGIVFCGIVGHTVRHEYTVIGQKVNLAARMMMYYPGIVTCDSVTYNGSNLPAYFFKELPKKVMKGVADSGPLYQYWGRTEK | Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O | 0.43 | 6.366531 | Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O | -0.089439 |
ALPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD | OC(=O)[C@@H]([NH3+])CCC[NH3+] | 0.03 | 7.522879 | [NH3+]CCC[C@H]([NH3+])C(=O)O | 0.65187 |
GPGAKKRKMYEDILSHVNILKDMDPYERCKVADCLKSKSYNDGEIIIKEGEEGDTFFILIDGNAVASKDNKVIKTYTKGDYFGELALLKNKPRAATIKAQNFCQVVYLDRKSFKRLLGPIEDILHRNVENYKKVLNELGLDTTCID | O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2N | 0.006 | 8.221848 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O | 1.099965 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | NC(=O)c1cc2N(CCc3n(-c2cc1Cl)c1CC(C)(C)CC(=O)c1c3C)Cc1ccco1 | 0.054 | 7.267606 | Cc1c2c(n3c1CCN(Cc1ccco1)c1cc(C(N)=O)c(Cl)cc1-3)CC(C)(C)CC2=O | 0.488221 |
LASANVDFAFSLYKQLVLKAPDKNVIFSPLSISTALAFLSLGAHNTTLTEILKGLKFNLTETSEAEIHQSFQHLLRTLNQSSDELQLSMGNAMFVKEQLSLLDRFTEDAKRLYGSEAFATDFQDSAAAKKLINDYVKNGTRGKITDLIKDLDSQTMMVLVNYIFFKAKFEMPFDPQDTHQSRFYLSKKKYVMVPMMSLHHLTIPYFRDEELSCTVVQLNYTGNASALFILPDQDKMEEVEAMLSQETLSRFFESLEFREIGELYLPKFSISRDYNLNDILLQLGIEEAFTSKADLSGITGARNLAVSQVVHKAVLDVFEEGTERSAATALEVLFQ | OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC | 1.5 | 5.823909 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 | -0.437303 |
IIGGEFTTIENQPWFAAIYRRHVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADAHHNDIALLKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT | [NH3+]Cc1ccc(cc1)C(=O)O | 2,680 | 2.571865 | [NH3+]Cc1ccc(C(=O)O)cc1 | -2.52212 |
RSKYIVIEGLEGAGKTTARNVVVETLEQLGIRDMVFTREPGGTQLAEKLRSLLLDIKSVGDEVITDKAEVLMFYAARVQLVETVIKPALANGTWVIGDRHDLSTQAYQGGGRGIDQHMLATLRDAVLGDFRPDLTLYLDVTPEVGLKRARARGELDRIEQESFDFFNRTRARYLELAAQDKSIHTIDATQPLEAVMDAIRTTVTHWVKEL | O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(O[P@](=O)(O[P@@](=O)(O[P@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O)O)O)n1cc(C)c(=O)[nH]c1=O | 0.02 | 7.69897 | Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O | 0.764759 |
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)NC(=O)O2)O)CC(C)C | 0.000001 | 11.920818 | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3NC(=O)O[C@@H]3C2)cc1 | 3.471297 |
LQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLGPVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTWKDAIRTILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKEGKNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEMGEEVLKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVKTATRVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMP | OC[C@H]1O/C(=N\OC(=O)Nc2ccccc2)/[C@@H]([C@H]([C@@H]1O)O)NC(=O)C | 0.046 | 7.337242 | CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 0.532863 |
YFQSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMEYGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDTTSQVGTVNYMPPEAIKDISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQT | COc1cc(ccc1Nc1ncc2c(n1)c1n(C)nc(c1cc2)C(=O)Nc1c(CC)cccc1CC)N1CC[NH+](CC1)C | 0.471 | 6.326979 | CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1ccc1cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3OC)nc12 | -0.114796 |
LQKEEEARKVKSGIRQMRLFSQDECAKIEARIDEVVSRAEKGLYNEHTVDRAPLRNKYFFGEGYTYGPGQERLYPPGDVDEIPEWVHQLVIQKLVEHRVIPEGFVNSAVINDYQPGGCIVSHVDPIHIFERPIVSVSFFSDSALCFGCKFQFKPIRVSEPVLSLPVRRGSVTVLSGYAADEITHCIRPQDIKERRAVIILRKTRLDAPRLET | OC(=O)C(CC(=O)O)(CC(=O)O)O | 50 | 4.30103 | O=C(O)CC(O)(CC(=O)O)C(=O)O | -1.413589 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCCCCNS(=O)(=O)c1cc(ccc1C(=O)O)S(=O)(=O)N | 0.006 | 8.221848 | CCCCCNS(=O)(=O)c1cc(S(N)(=O)=O)ccc1C(=O)O | 1.099965 |
DPKIVNIGAVLSTKKHEQIFREAVNQANKRHFTRKIQLQATSVTHRPNAIQMALSVCEDLISSQVYAILVSHPPAHLTPTPISYTAGFYRIPVIGLTTRMSIYSDKSIHLSFLRTVPPYSHQALVWFEMMRLFNWNHVILIVSDDHEGRAAQKKLETLLEGGPKADKVLQFEPGTKNLTALLLEAKELEARVIILSASEDDATAVYKSAAMLDMTGAGYVWLVGEREISGSALRYAPDGIIGLQLINGKNESAHISDAVAVVAQAIHELFEMENITDPPRGCVGNTNIWKTGPLFKRVLMSSKYPDGVTGRIEFNEDGDRKFAQYSIMNLQNRKLVQVGIFNGSYIIQNDRKIIWPGG | O[C@H](COc1ccc(cc1)NS(=O)(=O)C)C[NH2+]CCc1ccc(c(c1)Cl)Cl | 0.147 | 6.832683 | CS(=O)(=O)Nc1ccc(OC[C@@H](O)C[NH2+]CCc2ccc(Cl)c(Cl)c2)cc1 | 0.2094 |
ASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPA | O=C1CN=C(N1)S | 13 | 4.886056 | O=C1CN=C(S)N1 | -1.038541 |
EVLFEAKVGDITLKLAQGDITQYPAKAIVNAANKRLEHGGGVAYAIAKACAGDAGLYTEISKKAMREQFGRDYIDHGEVVVTPAMNLEERGIKYVFHTVGPICSGMWSEELKEKLYKAFLGPLEKAEEMGVESIAFPAVSAGIYGCDLEKVVETFLEAVKNFKGSAVKEVALVIYDRKSAEVALKVFERSL | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 5.63 | 5.249492 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.80555 |
GGNLKVAYQSDSPMKAQWLSGLSNDATFATMSGPGGGQDGLFFTDSGFKFIKGGAADVALDKESKTATITLRKDLKWSDGSEVTAKDYEFTYETIANPAYGSDRWTDSLANIVGLSDYHTGKAKTISGITFPDGENGKVIKVQFKEMKPGMTQSGNGYFLETVAPYQYLKDVAPKDLASSPKTTTKPLVTGPFKPENVVAGESIKYVPNPYYWGEKPKLNSITYEVVSTAKSVAALSSSKYDIINGMVSSQYKQVKNLKGYKVLGQQAMYISLMYYNLGHYDAKNSINVQDRKTPLQDQNVRQAIGYARNVAEVDNKFSNGLSTPANSLIPPIFKQFTSSSVKGYEKQDLDKANKLLDEDGWKLNKSTGYREKDGKELSLVYAARVGDANAETIAQNYIQQWKKIGVKVSLYNGKLMEFNSWVDHMTTPPGANDWDITDGSWSLASEPSQQDLFSAAAPYNFGHFNDSEITKDLNDIDSAKSENPTYRKAAFVKYQEDMNKKAYVIPTNFMLNYTPVNKRVVGMTLDYGAMNTWSEIGV | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)CO)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CO)CC(=O)N)CO)C | 0.1 | 7 | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O | 0.316664 |
VKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVRFMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLVKFDPDAAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGLED | OC[C@H]1N/C(=N\O)/[C@@H]([C@H]([C@@H]1O)O)O | 0.384 | 6.415669 | OC[C@H]1N/C(=N\O)[C@H](O)[C@@H](O)[C@@H]1O | -0.057939 |
SPSGSTIEAGIAYPISTGFDPLTSSGASSMAANLHIFEGLVDLHPVTRQPYLALAAKEPEQKDDLTYYISLREGAMFHDGSPVTTEDVVYSFERVLDPAKASLFAQFIPFIASVTALDDNVVEFKLKYPFALFKERLTIIKIVPKHIVEAGQSAFDAKPIGSGPYKFVSATKDDRIVFEANTVYNGHYPAKVEKMTWFLLSDDAARVTAQESGRVQAIESVPYLDAERLKRKNNVESVQSFGLLFLMFNCEKAPFDNPKVRQALHYALDKQKLIDIVFLGNAKAATSYLQDTHPDYVKASSQYDYDKAKAEKLLAEAGITNLTFQLLATDHAWVKECAPLILESWNALSVVKVTLQHLQSGALYSAHVDKGAYEVVIAPGDPSVFGNDLDLLLSWWYRGDVWPKRRFRWANTAEYHEVQKLLDEAIKNPAGSKVAWQKAINIIAEQVPLYPIIHRKLPTAWNTKKLTDFQPLPTTGLSFLGVGRT | OC[C@H]([C@H]([C@@H]1O[C@@](O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O | 0.133 | 6.876148 | CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | 0.237265 |
QNGYTYEDYQDTAKWLLSHTEQRPQVAVICGSGLGGLVNKLTQAQTFDYSEIPNFPESGRLVFGILNGRACVMMQGRFHMYEGYPFWKVTFPVRVFRLLGVETLVVTNAAGGLNPNFEVGDIMLIRDHINLPGFSGENPLRGPNEERFGVRFPAMSDAYDRDMRQKAHSTWKQMGEQRELQEGTYVMLGGPNFETVAECRLLRNLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYEAAQKLEQFVSLLMASIPV | Nc1[nH]c(=O)c2c(n1)n(CCCCC(P(=O)(O)O)(F)F)cn2 | 0.016 | 7.79588 | Nc1nc2c(ncn2CCCCC(F)(F)P(=O)(O)O)c(=O)[nH]1 | 0.826886 |
GPAFPGMGSEELRLASFYDWPLTAEVPPELLAAAGFFHTGHQDKVRCFFCYGGLQSWKRGDDPWTEHAKWFPGCQFLLRSKGQEYINNIH | C[NH2+][C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)c1cccc2c1cccc2)C | 0.046 | 7.337242 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@H]21)C(C)(C)C | 0.532863 |
MQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEKM | Cc1cccc2c1n1cnnc1s2 | 21 | 4.677781 | Cc1cccc2sc3nncn3c12 | -1.172062 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC1=N[C@H]2C(=N1)C=CC=C2 | 200 | 3.69897 | NC1=N[C@@H]2C=CC=CC2=N1 | -1.799557 |
GLTLLEKTLKERLNLKDAIIVSGDSDQSPWVKKEMGRAAVACMKKRFSGKNIVAVTGGTTIEAVAEMMTPDSKNRELLFVPARGGLGEDVKNQANTICAHMAEKASGTYRLLFVPGQLSQGAYSSIIEEPSVKEVLNTIKSASMLVHGIGEAKTMAQRRNTPLEDLKKIDDNDAVTEAFGYYFNADGEVVHKVHSVGMQLDDIDAIPDIIAVAGGSSKAEAIEAYFKKPRNTVLVTDEGAAKKLLRD | O[C@@H]1O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@H]1O)O)O | 10.98 | 4.959398 | O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | -0.991523 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT | COc1ccc2c(c1[C@@H]1C[NH2+]N(C1)S(=O)(=O)C)cc(cc2)C(=N)N | 0.63 | 6.200659 | COc1ccc2ccc(C(=N)N)cc2c1[C@@H]1C[NH2+]N(S(C)(=O)=O)C1 | -0.195776 |
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ | C=CC[N@@H+](Cc1ccc2c(c1C(=O)O)OC[C@@H](O2)CCC(=O)O)Cc1ccccc1C(=O)NCc1ccc(cc1)OC | 1,080 | 2.966576 | C=CC[N@H+](Cc1ccccc1C(=O)NCc1ccc(OC)cc1)Cc1ccc2c(c1C(=O)O)OC[C@H](CCC(=O)O)O2 | -2.269079 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSETYNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSASSFIITSNMFCAGYLEGGKDACQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | O=C1/C(=C\c2ccc(cc2)C(=N)N)/CCCC/C/1=C/c1ccc(cc1)C(=N)N | 1.25 | 5.90309 | N=C(N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1 | -0.386542 |
VESFELDHNAVVAPYVRHCGVHKVGTDGVVNKFDIRFCQPNKQAMKPDTIHTLEHLLAFTIRSHAEKYDHFDIIDISPMGCQTGYYLVVSGEPTSAEIVDLLEDTMKEAVEITEIPAANEKQCGQAKLHDLEGAKRLMRFWLSQDKEELLKVFG | ONC(=O)[C@@H]([C@H](CSCC[C@@H](C(=O)O)[NH3+])O)O | 0.37 | 6.431798 | [NH3+][C@@H](CCSC[C@H](O)[C@@H](O)C(=O)NO)C(=O)O | -0.047598 |
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKD | OC1=CC=C2C(=c3c(=N2)c(C)c2c(c3C)c(=O)[nH]cc2)C1 | 0.86 | 6.065502 | Cc1c2c(c(C)c3c(=O)[nH]ccc13)=C1CC(O)=CC=C1N=2 | -0.282423 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(c1ccc(cc1)S(=O)(=O)N)NCc1ccccc1 | 0.0056 | 8.251812 | NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1 | 1.119174 |
PTIGMIVPPAAGLVPADGARLYPDLPFIASGLGLGSVTPEGYDAVIESVVDHARRLQKQGAAVVSLMGTSLSFYRGAAFNAALTVAMREATGLPCTTMSTAVLNGLRALGVRRVALATAYIDDVNERLAAFLAEESLVPTGCRSLGITGVEAMARVDTATLVDLCVRAFEAAPDSDGILLSCGGLLTLDAIPEVERRLGVPVVSSSPAGFWDAVRLAGGGAKARPGYGRLFD | OP(=O)(Cc1ccccc1)O | 5,200 | 2.283997 | O=P(O)(O)Cc1ccccc1 | -2.706666 |
LSSSLKTCYKYLNQTSRSFAAVIQALDGEMRNAVCIFYLVLRALDTLEDDMTISVEKKVPLLHNFHSFLYQPDWRFMESKEKDRQVLEDFPTISLEFRNLAEKYQTVIADICRRMGIGMAEFLDKHVTSEQEWDKYCHYVAGLVGIGLSRLFSASEFEDPLVGEDTERANSMGLFLQKTNIIRDYLEDQQGGREFWPQEVWSRYVKKLGDFAKPENIDLAVQCLNELITNALHHIPDVITYLSRLRNQSVFNFCAIPQVMAIATLAACYNNQQVFKGAVKIRKGQAVTLMMDATNMPAVKAIIYQYMEEIYHRIPDSDPSSSKTRQIISTIRTQ | CC[C@@H](C[C@@H](/C=C/C(=O)O[C@@H]1[C@@H](O)[C@@]2(O[C@@]1(C(=O)O)[C@](O)(C(=O)O)[C@H](O2)C(=O)O)CCC(=C)[C@H]([C@@H](Cc1ccccc1)C)OC(=O)C)C)C | 0.0189 | 7.723538 | C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 | 0.780509 |
GSARLKGITLRIGVIESVPFTIVANVINTTKLTGYVLDLIEYLRDKMGFVADVQLAPPNTSYTGLVLALANGDYDIAIGDITVTSARREIVAFSNSISDNSMRILMRKGTLIDGMDDLKNGKIPYNRIGIRIGTAGEDYYLREISGGSRNFYPLKSRQEMYDSLLAGIIDVSFMDIGTAEYVTNNIYCNLTLVGEDFDKSTFGIVTPKEWLYAKDLDVNILSLRETGILDNLKKKWFQTKACP | CSCC[C@H]([NH3+])C(=O)O | 15.1 | 4.821023 | CSCC[C@H]([NH3+])C(=O)O | -1.080232 |
QWRDDEVHFNRTLDSILVPRVVGSRGHQQVREYLVQSLNGLGFQTEVDEFKQRVPVFGELTFANVVGTINPQAQNFLALACHYDSKYFPNDPGFVGATDSAVPCAILLNTAKTLGAYLQKEFRNRSDVGLMLIFFDGEEAFKEWTDADSVYGSKHLAAKLASKRSPRNIDRIEVLVLLDLIGARNPKFSSFYENTDGLHSSLVQIEKSLRTAGQLEGNNNMFLSRVSGGLVDDDHRPFLDENVPVLHLVATPFPDVWHTPRDNAANLHWPSIRNFNRVFRNFVYQYLKRHTSPVNLRF | COc1cc(ccc1OC)N/C(=N/CCCn1cncc1)/S | 0.944 | 6.025028 | COc1ccc(N/C(S)=N/CCCn2ccnc2)cc1OC | -0.30837 |
PNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKS | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)/N=N/c1ccc(cc1)C(=O)N[C@H](C(=O)O)C(C)C)C)CCCNC(=N)N)C)[NH3+] | 0.00125 | 8.90309 | CC(C)[C@H](NC(=O)c1ccc(/N=N/c2ccc(CNC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CO)cc2)cc1)C(=O)O | 1.536695 |
IVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVKVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPK | [NH3+]Cc1ccc2c(c1)C1(CCN(CC1)C(=O)c1ccc(o1)C#Cc1ccccc1)CO2 | 0.0037 | 8.431798 | [NH3+]Cc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2 | 1.23456 |
QTIKIGAQSMSESEIIASMLGQLIEHHTDLKTTTIKNLGSNAVQQQALMNGEIDIAATRYTGDALTGTLRMEPEKDPDKALALTQREFKKRYDLKWYDSYGFDNTYAFTVSKELADQYHLETVSDVKKWAPQLKLGVDNYWMKLKGNGYQDFTKTYGMTFGGTYPMQIGLVYDAVKSGKMDIVLAYSTDGRIKSYGLKMLKDDKQFFPPYDCSPVVPEKVLKEHPELEGIIKKMLGKIDTATMQELNYEVDGNLKEPSVVAKEYLEKHRYFE | OCC[N+](C)(C)C | 30.5 | 4.5157 | C[N+](C)(C)CCO | -1.275968 |
LNDDATFWRNARHHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSEMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLLLGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDLGLSLLGQAIERAL | Oc1c(C)ncc(c1/C=N/C1(CCCC1)P(=O)(O)O)COP(=O)(O)O | 6,000 | 2.221849 | Cc1ncc(COP(=O)(O)O)c(/C=N/C2(P(=O)(O)O)CCCC2)c1O | -2.746508 |
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEASAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYREQIKRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTRQGVEDAFYTLVREIRQH | Clc1ccc2c(c1)n(Cc1cc(C)c(c(c1)C)F)c(n2)N1CC[NH2+]CC1 | 0.46 | 6.337242 | Cc1cc(Cn2c(N3CC[NH2+]CC3)nc3ccc(Cl)cc32)cc(C)c1F | -0.108216 |
DRGLASANVDFAFSLYKQLVLKAPDKNVIFSPVSISTALAFLSLGAHNTTLTEILKGLKFNLTETSEAEIHQSFQHLLRTLNQSSDELQLSMGNAMFVKEQLSLLDRFTEDAKRLYGSEAFATDFQDSAAAKKLINDYVKNGTRGKITDLIKDLDSQTMMVLVNYIFFKAKWEMPFDPQDTHQSRFYLSKKKWVMVPMMSLHHLTIPYFRDEELSCTVVQLNYTGNASVFFILPDQDKMEEVEAMLSRETLARWGDSLEFREIGELYLPKFSISRDYNLNDILLQLGIEEAFTSKADLSGITGARNLAVSQVVHKAVLDVFEEGTEASAATAVKITLL | OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C | 0.6 | 6.221849 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO | -0.182192 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)Nc1nnc(s1)S(=O)(=O)N | 0.011 | 7.958607 | NS(=O)(=O)c1nnc(NC(=O)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)s1 | 0.931207 |
TIAVTGSIATDHLMRFPGRFSEQVSLSFLVDDLVMHRGGVAGNMAFAIGVLGGEVALVGAAGADFADYRDWLKARGVNCDHVLISETAHTARFTCTTDVDMAQIASFYPGAMSEARNIKLADVVSAIGKPELVIIGANDPEAMFLHTEECRKLGLAFAADPSQQLARLSGEEIRRLVNGAAYLFTNDYEWDLLLSKTGWSEADVMAQIDLRVTTLGPKGVDLVEPDGTTIHVGVVPETSQTDPTGVGDAFRAGFLTGRSAGLGLERSAQLGSLVAVLVLESTGTQEWQWDYEAAASRLAGAYGEHAAAEIVAVL | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2C#Cc1ccc(cc1)c1ccccc1 | 0.048 | 7.318759 | OC[C@H]1O[C@@H](n2cnc3c(C#Cc4ccc(-c5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O | 0.521013 |
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ | CC(=O)Nc1ccsc1C(=O)O | 7,500 | 2.124939 | CC(=O)Nc1ccsc1C(=O)O | -2.808635 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKVIGTVLVGPTPTNVIGRNLLTQIGCTLNF | NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1 | 0.26 | 6.585027 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | 0.050633 |
PITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLHLTPLKTSATVSINNVLRAHAPFWSSLR | O=C1N[C@@H](C)C(=O)N[C@H](C)C(=O)N2[C@](C(=O)N3[C@@H]1C=CC3)(CCCCCC([C@@H]1CO1)(O)O)O2 | 0.35 | 6.455932 | C[C@@H]1NC(=O)[C@H]2C=CCN2C(=O)[C@@]2(CCCCCC(O)(O)[C@@H]3CO3)ON2C(=O)[C@@H](C)NC1=O | -0.032127 |
PQITLWQRPFVTVKIAGQLMEALLDTGADDTILEEEMSLPGRWTPKVVGGIGGFMKVRQYDQILVEICGHKVIGTVLVGPTPANIIGRNLLTQIGCTLNF | CCOP(=O)(COc1ccc(cc1)C[C@@H]([C@@H](CN(S(=O)(=O)c1ccc(cc1)OC)CC(C)C)O)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)OCC | 0.00011 | 9.958608 | CCOP(=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)OCC | 2.213365 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASF | [NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+] | 84 | 4.075721 | [NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+] | -1.55803 |
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSSLTKQSEEGVTFKSHSRHMLSPERSIEIQHLLGSDIVMAFNECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYFA | CNC1=NC2=Cc3c(CC2=N1)c(=O)[nH]c(=N)[nH]3 | 0.1881 | 6.725611 | CNC1=NC2=Cc3[nH]c(=N)[nH]c(=O)c3CC2=N1 | 0.140759 |
EVQLEESGGGLVTPGGSLRLSCAASGYVFSTYDMSWVRQTPEKRLEWVAFISSGGGRTSYPDTVKGRFTISRDDAKNTLYLQMSSLQSEDTAMYYCTRHFYAVLDYWGRGTTLTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVP | OCC[C@H](C(=O)N[C@@H]1[C@@H](C)O[C@@H]([C@H]([C@H]1O)OC)OC)O | 2.6 | 5.585027 | CO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1OC | -0.590446 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [NH3+]Cc1csc2c1cc(Br)cc2 | 24 | 4.619789 | [NH3+]Cc1csc2ccc(Br)cc12 | -1.209239 |
MGAAELRFCNQTIKELMSKKHYNYNFPFLAPVDTVALNIPNYNEIVKQPMDLGTIQSKLANNEYENADDFEKDVRLVFKNCYLFNPEGTDVNMMGHRLEAVFDKKW | Cc1ccc(cc1)Nc1c(nc2n1cccc2C)c1ccc(cc1)O | 2.1 | 5.677781 | Cc1ccc(Nc2c(-c3ccc(O)cc3)nc3c(C)cccn23)cc1 | -0.530983 |
RRCCLGWDFSTQQVKVVAVDAELNVFYEESVHFDRDLPEFGTQGGVHVHKDGLTVTSPVLMWVQALDIILEKMKASGFDFSQVLALSGAGQQHGSIYWKAGAQQALTSLSPDLRLHQQLQDCFSISDCPVWMDSSTTAQCRQLEAAVGGAQALSCLTGSRAYERFTGNQIAKIYQQNPEAYSHTERISLVSSFAASLFLGSYSPIDYSDGSGMNLLQIQDKVWSQACLGACAPHLEEKLSPPVPSCSVVGAISSYYVQRYGFPPGCKVVAFTGDNPASLAGMRLEEGDIAVSLGTSDTLFLWLQEPMPALEGHIFCNPVDSQHYMALLCFKNGSLMREKIRNESVSRSWSDFSKALQSTEMGNGGNLGFYFDVMEITPEIIGRHRFNTENHKVAAFPGDVEVRALIEGQFMAKRIHAEGLGYRVMSKTKILATGGASHNREILQVLADVFDAPVYVIDTANSACVGSAYRAFHGLAGGTDVPFSEVVKLAPNPRLAATPSPGASQVYEALLPQYAKLEQRILSQ | FC[C@H]([C@@H](C(=O)CO)O)O | 25 | 4.60206 | O=C(CO)[C@@H](O)[C@H](O)CF | -1.220605 |
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.