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 |
|---|---|---|---|---|---|
LQSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGHFPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVKFRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAERE | COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(cc1)O | 0.9 | 6.045757 | COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O | -0.295081 |
KEFDHPHVAKLVILPFMKHGDLHAFLLASRIPLQTLVRFMVDIACGMEYLSSRNFIHRDLAARNCMLAEDMTVCVAVKWLALESLADNLYTVHSDVWAFGVTMWEIMTRGQTPYAGIENAEIYNYLIGGNRLKQPPECMVYDLMYQCWSADPKQRPSFTCLRMELENIL | COc1ccccc1CNc1ncc(c(n1)NC1CCCC1)C(=O)NCCCN1CCCC1=O | 0.4 | 6.39794 | COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1 | -0.069304 |
SAQSPLLKEQIETIVTGKKATVGVAVWGPDDLEPLLLNPFEKFPMQSVFKLHLAMLVLHQVDQGKLDLNQSVTVNRAAVLQNTWSPMMKDHQGDEFTVAVQQLLQYSVSHSDNVACDLLFELVGGPQALHAYIQSLGVKEAAVVANEAQMHADDQVQYQNWTSMKAAAQVLQKFEQKKQLSETSQALLWKWMVETTTGPQRLKGLLPAGTIVAHKTGTSGVRAGKTAATNDAGVIMLPDGRPLLVAVFVKDSAESERTNEAIIAQVAQAAYQFELKKLS | O=CN1C[C@@H](CC[C@H]1C(=O)N)[NH2+]OS(=O)(=O)O | 20 | 4.69897 | NC(=O)[C@@H]1CC[C@@H]([NH2+]OS(=O)(=O)O)CN1C=O | -1.158478 |
HMRHRTLSSSPALWASIPCPRSELRLDLVLASGQSFRWKEQSPAHWSGVLADQVWTLTQTEDQLYCTVYRGDDSQVSRPTLEELETLHKYFQLDVSLAQLYSHWASVDSHFQRVAQKFQGVRLLRQDPTECLFSFICSSNNNIARITGMVERLCQAFGPRLIQLDDVTYHGFPNLHALAGPEAETHLRKLGLGYRARYVRASAKAILEEQGGPAWLQQLRVAPYEEAHKALCTLPGVGAKVADCICLMALDKPQAVPVDVHVWQIAHRDYGWHPKTSQAKGPSPLANKELGNFFRNLWGPYAGWAQAVLFSADLRQ | Ic1ccc(cc1)NC(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2N | 1.3 | 5.886056 | Nc1cccc2c1[nH]c(=O)n2C1CCN(C(=O)Nc2ccc(I)cc2)CC1 | -0.397462 |
PNFSGNWKIIRSENFEELLKVLGVNVMLRKIAVAAASKPAVEIKQEGDTFYIKTSTTVRTTEINFKVGEEFEEQTVDGRPCKSLVKWESENKMVCEQKLLKGEGPKTSWTRELTNDGELILTMTADDVVCTRVYVRE | C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(C)CCCC1(C)C | 0.002 | 8.69897 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 | 1.405838 |
PTVVGRIPVLDVRPVVQRGRRPAKAVTGESFEVSATVFREGHDAVGANVVLRDPRGRPGPWTPMRELAPGTDRWGATVTAGETGTWSYTVEAWGDPVTTWRHHARIKIPAGLDTDLVLEEGARLYERAAADVPGREDRRELLAAVDALRDESRPAASRLAAALTPQVDAVLARHPLRDLVTSSDPLPLLVERERALYGAWYEFFPRSEGTPHTPHGTFRTAARRLPAIAAMGFDVVYLPPIHPIGTTHRKGRNNTLSATGDDVGSPWAIGSPEGGHDSIHPALGTLDDFDHFVTEAGKLGLEIALDFALQCSPDHPWVHKHPEWFHHRPDGTIAHAENPPKKYQDIYPIAFDADPDGLATETVRILRHWMDHGVRIFRVDNPHTKPVAFWERVIADINGTDPDVIFLAEAFTRPAMMATLAQIGFQQSYTYFTWRNTKQELTEYLTELSGEAASYMRPNFFANTPDILHAYLQHGGRPAFEVRAVLAATLSPTWGIYSGYELCENTPLREGSEEYLDSEKYQLKPRDWTRAAREGTTIAPLVTRLNTIRRENPALRQLRDLHFHPTDKEEVIAYSKRQGSNTVLVVVNLDPRHTQEATVSLDMPQLGLDWHESVPVRDELTGETYHWGRANYVRLEPGRTPAHVCTVL | 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+]1CP(=O)(O)O)CO)O | 45 | 4.346787 | O=P(O)(O)C[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 | -1.384255 |
MKRIGVLTSGGDSPGMNAAIRSVVRKAIYHGVEVYGVYHGYAGLIAGNIKKLEVGDVGDIIHRGGTILYTARCPEFKTEEGQKKGIEQLKKHGIEGLVVIGGDGSYQGAKKLTEHGFPCVGVPGTIDNDIPGTDFTIGFDTALNTVIDAIDKIRDTATSHERTWVIEVMGRHAGDIALYSGLAGGAETILIPEADYDMNDVIARLKRGHERGKKHSIIIVAEGVGSGVDFGRQIQEATGFETRVTVLGHVQRGGSPTAFDRVLASRLGARAVELLLEGKGGRCVGIQNNQLVDHDIAEALANKHTIDQRMYALSKELSI | OC[C@@]1(O)O[C@@H]([C@H]([C@@H]1O)O)COP(=O)(O)O | 0.11 | 6.958607 | O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O | 0.290128 |
AAFGRATHAVVRALPESLGQHALRSAKGEEVDVARAERQHQLYVGVLGSKLGLQVVELPADESLPDCVFVEDVAVVCEETALITRPGAPSRRKEVDMMKEALEKLQLNIVEMKDENATLDGGDVLFTGREFFVGLSKRTNQRGAEILADTFKDYAVSTVPVADGLHLKSFCSMAGPNLIAIGSSESAQKALKIMQQMSDHRYDKLTVPDDIAANCIYLNIPNKGHVLLHRTPEEYPESAKVYEKLKDHMLIPVSMSELEKVDGLLTCCSVLINKK | CC[C@H]([NH2+]CCC[C@@H](C(=O)O)[NH3+])[NH3+] | 52 | 4.283997 | CC[C@@H]([NH3+])[NH2+]CCC[C@H]([NH3+])C(=O)O | -1.424508 |
ATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQF | Fc1ccc(cc1)c1nn(c(c1)C(F)(F)F)c1scc(n1)C(=O)O | 23.4 | 4.630784 | O=C(O)c1csc(-n2nc(-c3ccc(F)cc3)cc2C(F)(F)F)n1 | -1.20219 |
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDVQ | O=C([C@@H](n1c(COc2ccc(cc2C)Cl)nc2c1cc(F)cc2)C1CCCCC1)NC1CCCCC1 | 0.0135 | 7.869666 | Cc1cc(Cl)ccc1OCc1nc2ccc(F)cc2n1[C@H](C(=O)NC1CCCCC1)C1CCCCC1 | 0.874189 |
HMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYREQIKRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTRQGVEDAFYTLVREIRQH | Brc1ccc(cc1)C[N@@H+]1CC=CC1 | 1,300 | 2.886057 | Brc1ccc(C[NH+]2CC=CC2)cc1 | -2.320698 |
SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL | C1CCC(CC1)COc1nc(Nc2ccccc2)nc2c1nc[nH]2 | 1 | 6 | c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 | -0.324415 |
MGKVTHSIHIEKSDTAADTYGFSLSSVEEDGIRRLYVNSVKETGLASKKGLKAGDEILEINNRAADALNSSMMEDFFSQPSVGLLVRTYPE | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)Cc1ccc(cc1)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)[NH3+])CCC(=O)N | 18 | 4.744728 | NC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | -1.129144 |
QTLLDALNVRVVGSGERVLVLAHGFGTDQSAWNRILPFFLRDYRVVLYDLVCAGSVNPDFFDFRRYTTLDPYVDDLLHILDALGIDQCAYVGHSVSAMIGILASIRRPELFSKLILIGASPRFLNDEDYHGGFEQGEIEKVFSAMEANYEAWVNGFAPLAVGADVPAAVREFSRTLFNMRPDITLFVSRTVFNSDMRGVLGLVKVPCHIFQTARDHSVPASVATYLKNHLGGKNTVHWLNIEGHLPHLSAPTLLAQELRRALSH | OC(=O)c1ccccc1Nc1cccc(c1C)N(=O)=O | 4.6 | 5.337242 | Cc1c(Nc2ccccc2C(=O)O)cccc1[N+](=O)[O-] | -0.749295 |
QKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEERVALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVHQALMAKLAVD | N#CC[C@H](c1cccc(c1)Cl)Nc1nn2c(n1)[nH]c(cc2=O)C | 0.009 | 8.045757 | Cc1cc(=O)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2[nH]1 | 0.987077 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGV | COc1cc2C[N@@H+](CCc2cc1OS(=O)(=O)N)Cc1cc(Br)c(c(c1)OC)OC | 1.3 | 5.886056 | COc1cc2c(cc1OS(N)(=O)=O)CC[N@@H+](Cc1cc(Br)c(OC)c(OC)c1)C2 | -0.397462 |
GNNYVYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAYGLIKSDAAMTVAVKMLKPSAHLTEREALMSELKVLSYLGNHMNIVNLLGACTIGGPTLVITEYCCYGDLLNFLRRKRDSFLALDLEDLLSFSYQVAKGMAFLASKNCIHRDLAARNILLTHGRITKICDFGLARDIKNDSNYVVKGNARLPVKWMAPESIFNCVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMLSPEHAPAEMYDIMKTCWDADPLKRPTFKQIVQLIEKQISESTN | C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C | 0.37 | 6.431798 | Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | -0.047598 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O | 0.00015 | 9.823909 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | 2.127012 |
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@H](CC)C)CC(=O)O)CC(=O)N)CC(C)C | 500 | 3.30103 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC1=O | -2.054668 |
YLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVV | O[C@@H]1CCN(CC1)c1nc(N[C@@H]2C=Cc3c(C2)cnn3C)c2c(n1)cc[nH]c2=O | 0.0177 | 7.752027 | Cn1ncc2c1C=C[C@@H](Nc1nc(N3CCC(O)CC3)nc3cc[nH]c(=O)c13)C2 | 0.798772 |
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNNKFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA | CSC[C@@H](C(=O)O)NC(=O)N[C@H](C(=O)O)CCC(=O)O | 0.017 | 7.769551 | CSC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O | 0.810007 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | Fc1cc(cc(c1)F)NC(=O)c1sc(nc1N)Nc1ccc(cc1)S(=O)(=O)N | 100 | 4 | Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)Nc1cc(F)cc(F)c1 | -1.606573 |
RKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTL | Clc1ccc(cc1)NC(=O)Cn1c(cc2c1cccc2)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C | 0.003 | 8.522879 | CC(C)[NH+]1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)CC1 | 1.292949 |
ANEDMPVERILEAELAVEPKDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLME | Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O | 0.75 | 6.124939 | O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O | -0.244319 |
MTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHK | CCC(=O)N1CCN(CC1)c1nnc(c2c1cc(Cl)c(c2)c1c(O)cccc1F)c1ccccc1 | 20.1 | 4.696804 | CCC(=O)N1CCN(c2nnc(-c3ccccc3)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1 | -1.159866 |
EYAVEKIIDRRVRKGMVEYYLKWKGYPETENTWEPENNLDCQDLIQQYEASR | OC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CCC(=O)N)[NH3+])C)CCCNC(=N)N)CCCC[N+](C)(C)C)C=O | 2.5 | 5.60206 | C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@H](C=O)CO | -0.579526 |
ADPSAKAVLTGEYKKDELLEAARSGNEEKLMALLTPLNVNCHASDGRKSTPLHLAAGYNRVRIVQLLLQHGADVHAKDKGGLVPLHNACSYGHYEVTELLLKHGACVNAMDLWQFTPLHEAASKNRVEVCSLLLSHGADPTLVNCHGKSAVDMAPTPELRERLTYEFKGHSLLQAAREADLAKVKKTLALEIINFKQPQSHETALHCAVASLHPKRKQVAELLLRKGANVNEKNKDFMTPLHVAAERAHNDVMEVLHKHGAKMNALDSLGQTALHRAALAGHLQTCRLLLSYGSDPSIISLQGFTAAQMGNEAVQQILSE | OC[C@@H](C(=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)O)CO)CC(=O)O)C)CC(=O)O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)CCCNC(=N)N)CCC(=O)O)CO | 5.8 | 5.236572 | C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O | -0.813833 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | Nc1cncc(c1)c1cnc(c2c1cc(C)c(=O)[nH]2)N[C@@H]1CC[NH2+]C[C@H]1OCC1CCS(=O)(=O)CC1 | 10 | 5 | Cc1cc2c(-c3cncc(N)c3)cnc(N[C@@H]3CC[NH2+]C[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O | -0.965494 |
ILPDSVDWREKGCVTEVKYQGSCGASWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHCGIASFPSYPEIL | Fc1ccc(cc1)C(=O)NCc1cc(ccc1Cl)c1cncn(c1=O)CCC[N@@H+]1CC[C@@H](CC1)n1c(=O)n(c2c1cc(Cl)cc2)C | 0.04 | 7.39794 | Cn1c(=O)n(C2CC[NH+](CCCn3cncc(-c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)c3=O)CC2)c2cc(Cl)ccc21 | 0.571775 |
MFDPAEKYKMDHRRRGIALIFNHERFFWHLTLPERRGTCADRDNLTRRFSDLGFEVKCFNDLKAEELLLKIHEVSTVSHADADCFVCVFLSHGEGNHIYAYDAKIEIQTLTGLFKGDKCHSLVGKPKIFIIQAARGNTNITEVDAASVYTLPAGADFLMCYSVAEGYYSHRETVNGSWYIQDLCEMLGKYGSSLEFTELLTLVNRKVSQRRVDFCKDPSAIGKKQVPCFASMLTKKLHFFPKS | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCC(=O)O)CC(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CC(C)C)CC1=NC=NC1)CS)CCC(=O)O)C | 8 | 5.09691 | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O | -0.903367 |
WEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVM | Nc1nc(Nc2ccc(cc2)C(=O)N2CCOCC2)nc(n1)c1cccc(c1C)NC(=O)c1ccc(cc1)C(C)(C)C | 0.00067 | 9.173925 | Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(N)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 | 1.710321 |
PRFTTGLVYDTLMLKHQCTCGHAGRIQSIWSRLQETGLRGKCECIRGRKATLEELQTVHSEAHTLLYGTNPLNRQKKLLGSLASVFVRLPCGGVGVDSDTIWNEVHSAGAARLAVGCVVELVFKVATGELKNGFAVVRPPGHHAEESTPMGFCYFNSVAVAAKLLQQRLSVSKILIVDWDVHHGNGTQQAFYSDPSVLYMSLHRYDDGNFFPGSGAPDEVGTGPGVGFNVNMAFTGGLDPPMGDAEYLAAFRTVVMPIASEFAPDVVLVSSGFDAVEGHPTPLGGYNLSARCFGYLTKQLMGLAGGRIVLALEGGHDLTAICDASEACVSALLGNELDPLPEKVLQQRPNANAVRSMEKVMEIHSKYWRCLQRTTSTAGRSLIEAQTCENE | ONC(=O)c1ccc(s1)C(=O)N1CCn2c(C1)ncc2c1ccccc1 | 0.978 | 6.009661 | O=C(NO)c1ccc(C(=O)N2CCn3c(-c4ccccc4)cnc3C2)s1 | -0.318221 |
MMTLNRKCVVIHNGSHRTVAGFSNVELPQCIIPSSYIKREFIFGTYNMIDAAAEKRNGDEVYTLVDSQGLPYNWDALEMQWRYLYDTQLKVSPEELPLVITMPATNGKPDMAILERYYELAFDKLNVPVFQIVIEPLAIALSMGKSSAFVIDIGASGCNVTPIIDGIVVKNAVVRSKFGGDFLDFQVHERLAPLIKQKRSTDVWYEASTWIQQFKSTMLQVSEKDLFELERYYKEQADIYAKQQEQLKQMDQQLQYTANNPLVQKKNFLFKPLNKTLTLDLKECYQFAEYLFKPQLISDKFSPEDGLGPLMAKSVKKAGASINISPEQVYSLLLTNVIITGSTSLIEGMEQRIIKELSIRFPQYKLTTFANQVMMDRKIQGWLGALTMANLPSWSLGKWYSKEDYET | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 0.2 | 6.69897 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | 0.12368 |
RTKRLFRHYTVGSYDSLTSHSDYVIDDKVAILQKRDHEGFGFVLRGAKAETPIEEFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTR | CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCCNC(=N)N)[C@H](O)C)CCC(=O)N)C)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CC(=O)O)CO)CCC(=O)O)Cc1ccc(cc1)O)C | 0.054 | 7.267606 | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC | 0.488221 |
FYKREMFDPAEKYKMDHRRRGIALIFNHERFFWHLTLPERRGTCADRDNLTRRFSDLGFEVKCFNDLKAEELLLKIHEVSTVSHADADCFVCVFLSHGEGNHIYAYDAKIEIQTLTGLFKGDKCHSLVGKPKIFIIQAARGNQHDVPVIPTNITEVDAASVYTLPAGADFLMCYSVAEGYYSHRETVNGSWYIQDLCEMLGKYGSSLEFTELLTLVNRKVSQRRVDFCKDPSAIGKKQVPCFASMLTKKLHFFPKS | CN(C1=NC(=O)c2c(C1)cccc2)C | 3.4 | 5.468521 | CN(C)C1=NC(=O)c2ccccc2C1 | -0.665135 |
DEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIWTLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCL | COc1ccccc1OCC[NH2+]C[C@@H](COc1cccc2c1[C@H]1C=CC=CC1=N2)O | 0.000166 | 9.779892 | COc1ccccc1OCC[NH2+]C[C@H](O)COc1cccc2c1[C@H]1C=CC=CC1=N2 | 2.098794 |
AIYADNSYSIGNTPLVRLKHFGHNGNVVVKIEGRNPSYSVKCRIGANMVWQAEKDGTLTKGKEIVDATSGNTGIALAYVAAARGYKITLTMPETMSLERKRLLCGLGVNLVLTEGAKGMKGAIAKAEEIVASDPSRYVMLKQFENPANPQIHRETTGPEIWKDTDGKVDVVVAGVGTGGSITGISRAIKLDFGKQITSVAVEPVESPVISQTLAGEEVKPGPHKIQGIGAGFIPKNLDLSIIDRVETVDSDTALATARRLMAEEGILAGISSGAAVAAADRLAKLPEFADKLIVVILPSASERYLSTALF | CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])CC(=O)O)C | 25.799999 | 4.58838 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)O | -1.229375 |
GPLSLSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVRALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRR | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N | 14.3 | 4.844664 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -1.065076 |
TNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQE | Clc1ccc(cc1)N[C@@H]1CCc2n(C3=C1C[C@H](CC3)c1cnn(c1)C)c(nn2)C | 0.275 | 6.560668 | Cc1nnc2n1C1=C(C[C@@H](c3cnn(C)c3)CC1)[C@H](Nc1ccc(Cl)cc1)CC2 | 0.035017 |
NFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVR | OCc1nc2c(cc1Cc1ccc(cc1)F)N(CC2(C)C)C(=O)C[N@H+]1C[C@@H](C)[NH2+]C[C@@H]1C[N@@H+]1CCOC[C@H]1C | 0.04 | 7.39794 | C[C@@H]1C[N@H+](CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc32)[C@@H](C[N@@H+]2CCOC[C@H]2C)C[NH2+]1 | 0.571775 |
DKMDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDKDYALKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLFDYAEHDLWHIIKFHRASQLPRGMVKSLLYQILDGIHYLHANWVLHRDLKPANILVMGEGPERGRVKIADMGFARLVVTFWYRAPELLLGARHYTKAIDIWAIGCIFAELLTSEPIFHCRQEPYHHDQLDRIFNVMGFPADKDWEDIKKMPEHSTLMKDFRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLTMDPIKRITSEQAMQDPYFLEDPLPTSDVFAGCQIPYPKREFLTE | COCC[N@H+]1CCCC21CCN(CC2)c1c(Cl)cncc1c1ccc2c(c1)CS(=O)(=O)N2C | 0.0492 | 7.308035 | COCC[N@H+]1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2 | 0.514139 |
MGASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDE | N=c1[nH]c(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@H]2[C@H]([C@H]1O[P@](=O)(O)OC[C@@H]1[C@@H](O[P@@](=O)(OC2)O)[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)O | 89 | 4.05061 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@@H]4CO[P@@](=O)(O)O[C@@H]5[C@@H](CO[P@@](=O)(O)O[C@@H]3[C@@H]4O)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]5O)c2[nH]1 | -1.574128 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT | O=C([C@H]1C[C@](CN1C(=O)Nc1ccc(cc1)Cl)(O)c1ccccc1)Nc1ccc(cc1F)n1ccccc1=O | 0.00008 | 10.09691 | O=C(Nc1ccc(-n2ccccc2=O)cc1F)[C@H]1C[C@](O)(c2ccccc2)CN1C(=O)Nc1ccc(Cl)cc1 | 2.302027 |
EKLVQPTPLLLSLLKSAGAQKETFTMKEVLYHLGQYIMAKQLYDEKQQHIVHCSNDPLGELFGVQEFSVKEHRRIYAMISRNLVS | CCOc1cc(ccc1C1=N[C@@]([C@@](N1C(=O)N1CC[N@H+](CC1)CCCS(=O)(=O)C)(C)c1ccc(cc1)Cl)(C)c1ccc(cc1)Cl)C(C)(C)C | 0.018 | 7.744728 | CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CC[NH+](CCCS(C)(=O)=O)CC1 | 0.794093 |
SFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNFLSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLDKSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSQGGDGYYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEAKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPDLSSDIDTSNFDDLEEDKGEEETFPIPKAFVGNQLPFVGFTYYSNRRY | C[C@H]([C@@H]1CC[C@H](CC1)C(=O)Nc1ccncc1)[NH3+] | 0.15 | 6.823909 | C[C@@H]([NH3+])[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1 | 0.203776 |
AQEKQDFVQHFSQIVRVLTEGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYK | Cc1ccc(cc1)c1sc2c(c1)c(ncn2)N[C@@H](P(=O)(O)O)Cc1ccccc1 | 2.8 | 5.552842 | Cc1ccc(-c2cc3c(N[C@H](Cc4ccccc4)P(=O)(O)O)ncnc3s2)cc1 | -0.611079 |
MEMQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEKMG | COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(c(=O)n2C)C | 0.031 | 7.508638 | COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C | 0.642741 |
AMLPISMSDEGDSFLVKDSLGENKIPKNPSKVVILDLGILDTFDALKLNDKVVGVPAKNLPKYLQQFKNKPSVGGVQQVDFEAINALKPDLIIISGRQSKFYDKLKEIAPTLFVGLDNANFLSSFENNVLSVAKLYGLEKEALEKISDIKNEIEKAKSIVDEDKKALIILTNSNKISAFGPQSRFGIIHDVLGINAVDENIKVGTHGKSINSEFILEKNPDYIFVVDRNVILGNERAQGILDNALVAKTKAAQNKKIIYLDPEYWYLASGNGLESLKTMILEIKNAVK | O=C(c1cccc(c1O)O)NCCCCCCNC(=O)c1cccc(c1O)O | 0.033 | 7.481486 | O=C(NCCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O | 0.625334 |
QLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDL | COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C | 9.73 | 5.011887 | COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | -0.957873 |
PSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTL | COCc1cccc(c1COc1ccc(cc1)OC[C@H]1CNC=C1)NC(=O)c1cc2c(n1CC)ccs2 | 0.0067 | 8.173925 | CCn1c(C(=O)Nc2cccc(COC)c2COc2ccc(OC[C@@H]3C=CNC3)cc2)cc2sccc21 | 1.069243 |
PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACARKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ | CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(c(c1)C(F)(F)F)C#N | 0.0036 | 8.443698 | CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(C(F)(F)F)c1 | 1.242188 |
QTGYLTIGQRYQAEINDLENLGEMGSGTCGQVWKMRFRKTGHVIAVKQMRRSGNKEENKRILMDLDVVLKSHDCPYIVQCFGTFITNTDVFIAMELMGTCAEKLKKRMQGPIPERILGKMTVAIVKALYYLKEKHGVIHRDVKPSNILLDERGQIKLCDFGISGRCAAYMAPERIDPRADVWSLGISLVELATGQFPYKNCKTDFEVLTKVLQEEPPLLPGHMGFSGDFQSFVKDCLTKDHRKRPKYNKLLEHSFIKRYETLEVDVASWFKDVMAK | CCC(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)I | 0.035 | 7.455932 | CCC(=O)N1CCC[C@@H](n2nc(I)c3c(N)ncnc32)C1 | 0.608952 |
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPLSGYLYAIKKILSWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSRYGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY | O=NC(=O)c1ccc(c(c1)NC(=O)c1ccccc1)OC | 0.19 | 6.721246 | COc1ccc(C(=O)N=O)cc1NC(=O)c1ccccc1 | 0.137961 |
SLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLGPVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTWKDAIRTILPSAAEELESFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKEGKNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEMGEEVLKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPCQPGVKTATRVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMIKNLPLQVKANRVLISPEIELDAIYPGENIQINFEISTDGKEWKTVDLKQKESRLSAGLQKAPVKFVRFTNQFVLTIEK | OC[C@H]1O/C(=N\OC(=O)Nc2ccccc2)/[C@@H]([C@H]([C@@H]1O)O)NC(=O)C | 0.077 | 7.113509 | CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 0.389432 |
AAFDDAVEERVINEEYKIWKKNTPFLYDLVMTHALEWPSLTAQWLPDVTRPEGKDFSIHRLVLGTHTSDEQNHLVIASVQLPNYGKIEIEIKINHEGEVNRARYMPQNPCIIATKTPSSDVLVFDYTKHPSKPDPSGECNPDLRLRGHQKEGYGLSWNPNLSGHLLSASDDHTICLWDISAVPKEGKVVDAKTIFTGHTAVVEDVSWHLLHESLFGSVADDQKLMIWDTRSNNTSKPSHSVDAHTAEVNCLSFNPYSEFILATGSADKTVALWDLRNLKLKLHSFESHKDEIFQVQWSPHNETILASSGTDRRLNVWDLSKIGEEQSPEDAEDGPPELLFIHGGHTAKISDFSWNPNEPWVICSVSEDNIMQVWQMAENIYND | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])[NH3+])CCCNC(=N)N)CCCNC(=N)N | 7.6 | 5.119186 | CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O | -0.889086 |
NIVGCRIQHGWKEGNGPVTQWKGTVLDQVPVNPSLYLIKYDGFDCVYGLELNKDERVSALEVLPDRVATLADTMIGKAVEHMFETEDGSKDEWRGMVLARAPVMNTWFYITYEKDPVLYMYQLLDDYKEGDLRIMPDSSLVGKQVEYAKSKRTGMVIHQVEAKPSVYFIKFDDDFHIYVYDLVKTSAENLYFQ | N=C1Nc2c(C31CCCC3)cc(c(c2)OCCC[NH+]1Cc2c(C1)cccc2)OCC1CC1 | 0.39 | 6.408936 | N=C1Nc2cc(OCCC[NH+]3Cc4ccccc4C3)c(OCC3CC3)cc2C12CCCC2 | -0.062255 |
PTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQSIVTHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMA | CCc1cc(O)c(cc1c1ccc2c(c1)n[nH]c2c1nc2c([nH]1)CCN(C2)C(=O)c1cnc(cn1)N1CCCCC1)F | 0.0231 | 7.636388 | CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cnc(N5CCCCC5)cn3)C4)[nH]nc2c1 | 0.724639 |
FYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMEPEVVTRYYRAPEVILGMGYKENVDLWSVGCIMGEMVCHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRISVDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKEVMDLEH | Clc1ccc2c(c1)c(=O)c1c(n2O)n(nc1C)C | 1.22 | 5.91364 | Cc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O | -0.379778 |
SYKPVFVTEITDDLHFYVQDVETGTQLEKLMENMRNDIASHPPYAPRRGEFCIAKFVDGEWYRARVEKVESPAKIHVFYIDYGNREVLPSTRLGTLSPAFSTRVLPAQATEYAFAFIQVPQDDDARTDAVDSVVRDIQNTQCLLNVEHLSAGCPHVTLQFADSKGDVGLGLVKEGLVMVEVRKEKQFQKVITEYLNAQESAKSARLNLWRYGD | CNC(NCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)O)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[NH3+])CCCNC(=N)N)C)NC | 19 | 4.721246 | CNC(NC)NCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[NH3+])C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O | -1.144197 |
SVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCQTLEDILADAPESQNNCRLIAYQESFSLSQEVLRHLRQ | OC(=O)C[C@@H]1[C@@H](c2ccc3c(c2)OCCO3)N(c2ccc(c(c2)Cl)C(C)(C)C)C(=O)c2c1ccc(c2)F | 55 | 4.259637 | CC(C)(C)c1ccc(N2C(=O)c3cc(F)ccc3[C@H](CC(=O)O)[C@H]2c2ccc3c(c2)OCCO3)cc1Cl | -1.440125 |
NPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDL | COc1ccc2c(c1)n(C)c(n2)COc1ccc(cc1)C[C@@H]1SC(=O)NC1=O | 14 | 4.853872 | COc1ccc2nc(COc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)n(C)c2c1 | -1.059173 |
MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRTMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHTYYLEKANKIKSEETHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRGLWDSFRQSERAAAE | CC(=O)Nc1cccc(c1)c1nc(=O)c(c([nH]1)C(=O)O)O | 18.700001 | 4.728158 | CC(=O)Nc1cccc(-c2nc(=O)c(O)c(C(=O)O)[nH]2)c1 | -1.139766 |
DEQGLQQILQLLKESQSPDTTIQRTVQQKLEQLNQYPDFNNYLIFVLTKLKSEDEPTRSLSGLILKNNVKAHFQNFPNGVTDFIKSECLNNIGDSSPLIRATVGILITTIASKGELQNWPDLLPKLCSLLDSEDYNTCEGAFGALQKICEDSAEILDSDVLDRPLNIMIPKFLQFFKHSSPKIRSHAVACVNQFIISRTQALMLHIDSFIENLFALAGDEEPEVRKNVCRALVMLLEVRMDRLLPHMHNIVEYMLQRTQDQDENVALEACEFWLTLAEQPICKDVLVRHLPKLIPVLVNGMKYSDIDIILLKGDDTISDWNLRKCSAAALDVLANVYRDELLPHILPLLKELLFHHEWVVKESGILVLGAIAEGCMQGMIPYLPELIPHLIQCLSDKKALVRSITCWTLSRYAHWVVSQPPDTYLKPLMTELLKRILDSNKRVQEAACSAFATLEEEACTELVPYLAYILDTLVFAFSKYQHKNLLILYDAIGTLADSVGHHLNKPEYIQMLMPPLIQKWNMLKDEDKDLFPLLECLSSVATALQSGFLPYCEPVYQRCVNLVQKTLAQAMLNNAQPDQYEAPDKDFMIVALDLLSGLAEGLGGNIEQLVARSNILTLMYQCMQDKMPEVRQSSFALLGDLTKACFQHVKPCIADFMPILGTNLNPEFISVCNNATWAIGEISIQMGIEMQPYIPMVLHQLVEIINRPNTPKTLLENTAITIGRLGYVCPQEVAPMLQQFIRPWCTSLRNIRDNEEKDSAFRGICTMISVNPSGVIQDFIFFCDAVASWINPKDDLRDMFCKILHGFKNQVGDENWRRFSDQFPLPLKERLAAFY | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)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)CCCC[NH3+])CCCNC(=N)N)C)C)CCCC[NH3+])[C@H](O)C)C)CC(C)C)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H]([C@H](O)C)[NH3+])CCCC[NH3+])C)CCCNC(=N)N | 0.1045 | 6.980884 | CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)O)[C@@H](C)O | 0.304409 |
KYFMSSVRRMPLNRAKALCSELQGTVATPRNAEENRAIQNVAKDVAFLGITDQRTENVFEDLTGNRVRYTNWNEGEPNNVGSGENCVVLLTNGKWNDVPCSDSFLVVCEFS | OC[C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)O)O | 5,700 | 2.244125 | OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | -2.732227 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C1C[C@H]2[C@@H]3CCc4c([C@H]3CC[C@@]2(C(=O)N1Cc1cccnc1)C)ccc(c4)OS(=O)(=O)N | 0.0001 | 10 | C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)N(Cc1cccnc1)C2=O | 2.239901 |
TIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYGPLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKLLPLDKDYYVVQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMGSERDVPALSRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLW | OC[C@H]([C@H](O)C)Nc1c(cnn2c1cc(c2)c1ccccc1)C(=O)N | 0.003 | 8.522879 | C[C@@H](O)[C@@H](CO)Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12 | 1.292949 |
SVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQEPADDSSFSLSQEVLRHLRQEE | O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3O[P@@](=O)(OC[C@H]2O[C@H]1n1cnc2c1nc(N)[nH]c2=O)O)O)n1cnc2c1nc(N)[nH]c2=O | 5 | 5.30103 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@@H]4[C@@H](CO[P@@](=O)(O)O[C@H]3[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]4O)c(=O)[nH]1 | -0.77251 |
SQFEKQKEQGNSLFKQGLYREAVHCYDQLITAQPQNPVGYSNKAMALIKLGEYTQAIQMCQQGLRYTSTAEHVAIRSKLQYRLELAQGAVGSVQIPVVEVDELPEGYDRS | CSCC[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(=O)O)C(C)C)CCC(=O)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CC(=O)O)CCC(=O)O | 5.41 | 5.266803 | CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)[NH3+])[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C | -0.794452 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC[C@@]1(CCc2ccccc2)CC(=C(C(=O)O1)[C@@H](c1cccc(c1)NS(=O)(=O)c1ccc(cn1)C(F)(F)F)CC)O | 0.000019 | 10.721247 | CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 | 2.702276 |
MVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFELDDLPKEKLKELIFEETARFQPG | CCCn1ncc(c1)C1=CN=C2[C@@H]1N=C(C=N2)c1ccncc1 | 0.071 | 7.148742 | CCCn1cc(C2=CN=C3N=CC(c4ccncc4)=N[C@H]23)cn1 | 0.412019 |
SLNNLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSVKPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIVIMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSFS | 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)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O | 990 | 3.004365 | CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]2[C@@H](O)[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]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -2.244853 |
MGFVYKEEHPFEKRRSEGEKIRKKYPDRVPVIVEKAPKARIGDLDKKKYLVPSDLTVGQFYFLIRKRIHLRAEDALFFFVNNVIPPTSATMGQLYQEHHEEDFFLYIAYSDESVYG | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C)C(C)C)CCCNC(=N)N)C(C)C)CC1=CN=C2[C@H]1C=CC=C2)Cc1ccccc1)CC(=O)O)CC(=O)O)CC(=O)O)[NH3+] | 4.3 | 5.366531 | CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CO)C(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O | -0.730518 |
ATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQLPPEEGGLNGSVMWIDTENTFRPERIREIAQNRGLDPDEVLKHIAYARAFNSNHQMLLVQQAEDMIKELLNTDRPVKLLIVDSLTSHFRSEYIGRGALAERQQKLAKHLADLHRLANLYDIAVFVTNQVLAHSATLRVYLRKGKGGKRIARLIDAPLPEGEAVFSITEKGIED | CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)[C@H](O)C)CC1=NC=NC1)CC1=CN=C2[C@H]1C=CC=C2 | 93 | 4.031517 | CC(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O | -1.586368 |
VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGWVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACALRKKATVFRQQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNAMKLVVQAGLFHGNEMLCKTVSSSEVNVCPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYLPEVAPVYFPALEKILELLREILERELYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFRVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESW | NC(=O)n1ncc(c1)c1nc(cnc1N)c1nn(c(n1)C1(CC1)c1ccccc1)C | 0.0079 | 8.102373 | Cn1nc(-c2cnc(N)c(-c3cnn(C(N)=O)c3)n2)nc1C1(c2ccccc2)CC1 | 1.023372 |
TRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAE | CCCOc1ccc(cc1c1nc(O)c(c(n1)CC)CC)S(=O)(=O)N1CC[NH+](CC1)C | 0.0016 | 8.79588 | CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(O)c(CC)c(CC)n1 | 1.467965 |
MGPSLDFALSLLRRNVRQVQTDQGHFTMLGVRDRLAVLPRHSQPGKTIWIEHKLVNILDAVELVDEQGVNLELTLITLDTNEKFRDITKFIPENISTASDATLVINTEHMPSMFVPVGDVVQYGFLNLSGKPTHRTMMYNFPTKAGQCGGVVTSVGKVIGIHIGGNGRQGFCAGLKRSYFA | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)C | 62.880001 | 4.201488 | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](C)Cc1ccccc1 | -1.477403 |
SPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCRRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS | CCS(=O)(=O)c1ccccc1 | 350 | 3.455932 | CCS(=O)(=O)c1ccccc1 | -1.955363 |
GPIRKVLLLKEDHEGLGISITGGKEHGVPILISEIHPGQPADRCGGLHVGDAILAVNGVNLRDTKHKEAVTILSQQRGEIEFEVVYV | CC[C@@H]([C@@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CC(=O)N)CO)CCCNC(=N)N)CO)C | 0.97 | 6.013228 | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)[NH3+])[C@@H](C)O)[C@@H](C)CC)C(=O)O | -0.315935 |
GLIEVERKFLPGPGTEERLQELGGTLEYRVTFRDTYYDTPELSLMQADHWLRRREDSGWELKCPGAAGVLGPHTEYKELTAEPTIVAQLCKVLRADGLGAGDVAAVLGPLGLQEVASFVTKRSAWKLVLPQLRVDLDTADFGYAVGEVEALVHEEAEVPTALEKIHRLSSMLGVPAQETAPAKLIVYLQRFRPQDYQRLLEVNS | OP(=O)(OP(=O)(O)O)OP(=O)(O)O | 100 | 4 | O=P(O)(O)OP(=O)(O)OP(=O)(O)O | -1.606573 |
ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEDAADGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNRRTHHDGAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIYTRVASYAAWIDSVLA | Brc1cccc(n1)NC(=O)[C@@H]1SCCN1C(=O)Cn1ncc2c1cccc2 | 2.21 | 5.655608 | O=C(Nc1cccc(Br)n1)[C@@H]1SCCN1C(=O)Cn1ncc2ccccc21 | -0.545198 |
WTNTSGSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIRVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLKLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRPKIPNNLKYDPKAIIANLTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDLHLLVERRWHVARKPLDVYKKCFFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPPFENIELYNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTLPEEVSRPNYPGIMYLQSDFDLGCTCDDKNKLEELNKRLHTKGSTEERHLLYGRPAVLYRTSYDILYHTDFESGYSEIFLMPLWTSYTISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWTYFQRVLVKKYASERNGVNVISGPIFDYNYNGLRDIEDEIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNDESCNSSEDESKWVEELMKMHTARVRDIEHLTGLDFYRKTSRSYSEILTLKTYLHTYE | C[NH+]1CCN(CC1)c1nc(c(s1)Cc1ccc(c(c1)Cl)Cl)O | 0.18 | 6.744728 | C[NH+]1CCN(c2nc(O)c(Cc3ccc(Cl)c(Cl)c3)s2)CC1 | 0.153014 |
GIHVQHIKRRDIVLKRELGEGAFGKVFLAECYNLSPTKDKMLVAVKALKDPTLAARKDFQREAELLTNLQHEHIVKFYGVCGDGDPLIMVFEYMKHGDLNKFLRAHGPGELGLSQMLHIASQIASGMVYLASQHFVHRDLATRNCLVGANLLVKIGDFGDVYSTDYYRHTMLPIRWMPPESIMYRKFTTESDVWSFGVILWEIFTYGKQPWFQLSNTEVIECITQGRVLERPRVCPKEVYDVMLGCWQREPQQRLNIKEIYKILHALGKAT | N#Cc1ccc(cc1)c1cnc2n1nc(NCc1ccccc1)cc2 | 0.1 | 7 | N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1 | 0.316664 |
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ | [NH3+]CCCCCC(=O)N[C@H]1Cc2c([C@@H]1Cc1ccc3c(c1C(=O)O)OCO3)cccc2 | 1,460 | 2.835647 | [NH3+]CCCCCC(=O)N[C@H]1Cc2ccccc2[C@@H]1Cc1ccc2c(c1C(=O)O)OCO2 | -2.353015 |
TVHYLKDYQTPAYHILKTDLHFDINEPQTVVKSRLTVEPQRVGEPLVLDGSAKLLSVKINGAAADYVLEGETLTIAGVPSERFTVEVETEILPAENKSLMGLYASGGNLFTQCEPEGFRKITFYIDRPDVMSKFTTTIVADKKRYPVLLSNGNKIDGGEFSDGRHWVKWEDPFSKPSYLFALVAGDLAVTEDYFTTMSGRNVKIEFYTTEADKPKVGFAVESLKNAMKWDETRFGLEYDLDIFMVVAVGDFNMGAMENKGLNIFNTKFVLADSRTATDTDFEGIESVVGHEYFHNWTGNRVTCRDWFQLSLKEGLTVFRDQEFSGDRASRAVRRIENIRLLRQHQFPEDAGPTAHPVRPASYEEMNNFYTMTVYEKGAEVVRMYHTLLGEEGFQKGMKLYFQRHDGQAVTCDDFRAAMADANGINLDQFALWYSQAGTPVLEAEGRLKNNIFELTVKQTVPPTPDMTDKQPMMIPVKVGLLNRNGEAVAFDYQGKRATEAVLLLTEAEQTFLLEGVTEAVVPSLLRGFSAPVHLNYPYSDDDLLLLLAHDSDAFTRWEAAQTLYRRAVAANLATLSDGVELPKHEKLLAAVEKVISDDLLDNAFKALLLGVPSEAELWDGAENIDPLRYHQAREALLDTLAVHFLPKWHELNRQAAKQENQSYEYSPEAAGWRTLRNVCRAFVLRADPAHIETVAEKYGEMAQNMTHEWGILSAVNGNESDTRNRLLAQFADKFSDDALVMDKYFALVGSSRRSDTLQQVRTALQHPKFSLENPNKARSLIGSFSRNVPHFHAEDGSGYRFIADKVIEIDRFNPQVAARLVQAFNLCNKLEPHRKNLVKQALQRIRAQEGLSKDVGEIVGKILD | OC(=O)[C@@H](C[P@@](=O)([C@H](CCc1cccnc1)[NH3+])O)Cc1ccccc1 | 0.112 | 6.950782 | [NH3+][C@@H](CCc1cccnc1)[P@@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O | 0.285111 |
GPIRKVLLLKEDHEGLGISITGGKEHGVPILISEIHPGQPADRCGGLHVGDAILAVNGVNLRDTKHKEAVTILSQQRGEIEFEVVYV | OC[C@@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)[C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)[NH3+])CO)CCCNC(=N)N | 85.300003 | 4.069051 | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CC(N)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)O | -1.562306 |
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICD | OC[C@H]([C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[NH+]1CCOCC1)CCc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)O)C | 0.661 | 6.179799 | CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)C[NH+]1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CO | -0.20915 |
ASDWSLSQLFASLHEDIQLRLGTARKAFQHPGAKGDASEGVWIEMLDTYLPKRYQAANAFVVDSLGNFSDQINVVVFDRQYSPFIFKFNEQIIVPAESVYAVFEAKQSASADLVAYAQRKVASVRRLHRTSLPIPHAGGTYPAKPLIPILGGLLTFESDWSPALGMSFDKALNGDLSDGRLDMGCVASHGHFYFNNIDSKFNFEHGNKPATAFLFRLIAQLQFSGTVPMIDIDAYGKWLA | O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3O[P@](=O)(O)OC[C@@H]3[C@@H](O[P@@](=O)(OC[C@H]2O[C@H]1n1cnc2c1ncnc2N)O)[C@@H](O)[C@@H](O3)n1cnc2c1ncnc2N)O)n1cnc2c1ncnc2N | 0.7 | 6.154902 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@@H]3[C@@H](CO[P@@](=O)(O)O[C@@H]4[C@@H](CO[P@@](=O)(O)O[C@H]2[C@H]1O)O[C@@H](n1cnc2c(N)ncnc21)[C@@H]4O)O[C@@H](n1cnc2c(N)ncnc21)[C@@H]3O | -0.225111 |
MHTAEFLETEPTEISSVLAGGYNHPLLRQWQSERQLTKNMLIFPLFISDNPDDFTEIDSLPNINRIGVNRLKDYLKPLVAKGLRSVILFGVPLIPGTKDPVGTAADDPAGPVIQGIKFIREYFPELYIICDVCLCEYTSHGHCGVLYDDGTINRERSVSRLAAVAVNYAKAGAHCVAPSDMIDGRIRDIKRGLINANLAHKTFVLSYAAKFSGNLYGPFRDAACSAPSNGDRKCYQLPPAGRGLARRALERDMSEGADGIIVKPSTFYLDIMRDASEICKDLPICAYHVSGEYAMLHAAAEKGVVDLKTIAFESHQGFLRAGARLIITYLAPEFLDWLDE | OCCCCC(=O)O | 250 | 3.60206 | O=C(O)CCCCO | -1.861684 |
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTHIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKENGDVIELKYPLNCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQPGDFVLSVRTGSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIESRVRELSKLQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPPVSDYINANIIMPEKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL | COc1cccc(c1O)c1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl | 60 | 4.221849 | COc1cccc(-c2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)c1O | -1.46435 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKE | COc1cc(ccc1OC)[C@@H]1SN=N[C@H]1c1cc(Cl)c(cc1O)O | 0.039 | 7.408936 | COc1ccc([C@@H]2SN=N[C@H]2c2cc(Cl)c(O)cc2O)cc1OC | 0.578824 |
MLIIETLPLLRQQIRRLRMEGKRVALVPTMGNLHDGHMKLVDEAKARADVVAVSIFVNPMQFDRPEDLARYPRTLQEDCEKLNKRKVDLVFAPSVKEIYPNGTETHTYVDVPGGHFRGVSTIVSKLFNLVQPDIACFGEKDFQQLALIRKMVADMGFDIEIVGVP | OCC([C@H](C(=O)O)O)(C)C | 42 | 4.376751 | CC(C)(CO)[C@@H](O)C(=O)O | -1.365046 |
LKKMAQPSGCVERCVVRVCYGSTVLNGVWLGDTVTCPRHVIAPSTTVLIDYDHAYSTMRLHNFSVSHNGVFLGVVGVTMHGSVLRIKVSQSNVHTPKHVFKTLKPGDSFNILACYEGIASGVFGVNLRTNFTIKGSFINGACGSPGYNVRNDGTVEFCYLHQIELGSGAHVGSDFTGSVYGNFDDQPSLQVESANLMLSDNVVAFLYAALLNGCRWWLCSTRVNVDGFNEWAMANGYTSVSSVECYSILAAKTGVSVEQLLASIQHLHEGFGGKNILGYSSLCDEFTLAEVVKQMYGV | CC(C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)/C=C\C(=O)OCc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)c1noc(c1)C)C)C | 11.3 | 4.946921 | Cc1cc(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C\C(=O)OCc2ccccc2)C[C@@H]2CCNC2=O)C(C)C)no1 | -0.999521 |
MSVYPKALRDEYIMSKTLEVKLAFERKTCKKVAIKIISKALNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILTSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVLA | Cc1ccc2c(c1)c(N)ncn2 | 15.9 | 4.798603 | Cc1ccc2ncnc(N)c2c1 | -1.094605 |
KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHA | COc1nc(ncc1C(=O)N)c1ccnc(c1)NC(=O)C1CC1 | 0.0059 | 8.229148 | COc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O | 1.104645 |
NRAYPYTRLRRNRRDDFSRRLVRENVLTVDDLILPVFVLDGVNQRESIPSMPGVERLSIDQLLIEAEEWVALGIPALALFPVTPVEKKSLDAAEAYNPEGIAQRATRALRERFPELGIITDVALDPFTTHGQNGILDDDGYVLNDVSIDVLVRQALSHAEAGAQVVAPSDMMDGRIGAIREALESAGHTNVRVMAYSAKYASAYYGPFRDAVGSASNLGKGNKATYQMDPANSDEALHEVAADLAEGADMVMVKPGMPYLDIVRRVKDEFRAPTFVYQVSGEYAMHMGAIQNGWLAESVILESLTAFKRAGADGILTYFAKQAAEQLRR | OC(=O)CCC(=O)CF | 900 | 3.045758 | O=C(O)CCC(=O)CF | -2.218318 |
MDYKFWYTQPVPKINDEFNESVNEPFISDNKVEDVRKDEYKLPPGYSWYVCDVKDEKDRSEIYTLLTDNYVEDDDNIFRFNYSAEFLLWALTSPNYLKTWHIGVKYDASNKLIGFISAIPTDICIHKRTIKMAEVNFLCVHKTLRSKRLAPVLIKEITRRINLENIWQAIYTAGVYLPKPVSDARYYHRSINVKKLIEIGFSSLNSRLTMSRAIKLYRVEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQFNLYAVFTKEEIAHWFLPIENVIYTYVNEENGKIKDMISFYSLPSQILGNDKYSTLNAAYSFYNVTTTATFKQLMQDAILLAKRNNFDVFNALEVMQNKSVFEDLKFGEGDGSLKYYLYNWKCASFAPAHVGIVLL | Cc1c(oc2c1c(ccc2)OC1CC[NH2+]CC1)c1onc(n1)Cc1ccccc1 | 2 | 5.69897 | Cc1c(-c2nc(Cc3ccccc3)no2)oc2cccc(OC3CC[NH2+]CC3)c12 | -0.517399 |
ATDPNGYIVFCPCMGRFGNQVDQFLGVLAFAKALDRTLVLPNFIEFKHPETKMIPFEFLFQVGTVAKYTRVVTMQEFTKKIMPTVWPPEKRKAFCWTPRQEPGCHSKEGNPFGPYWDQIDVSFVGDEYFGDIPGGFDLKWLEKFPSEEYPVLAFSSAPAPFPSKGKVWSIQKYLRWSSRITEQAKKFISANLAKPFVAVHLRNDADWVRVCEHIDTTTNRPLFASEQCLGEGHHLGTLTKEICSPSKQQILEQIVEKVGSIGAKSVFVASDKDHMIDEINEALKPYEIEAHRQEPDDMYTSLAIMGRADLFVGNCVSTFSHIVKRERDHAGQSPRPSAFFGI | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O | 0.35 | 6.455932 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.032127 |
LRPIATPYPVKEWLQPKRYKAHLMGTTYVYDFPELFRQASSSQWKNFSADVKLTDDFFISNELIEDENGELTEVEREPGANAIGMVAFKITVKTPEYPRGRQFVVVANDITFKIGSFGPQEDEFFNKVTEYARKRGIPRIYLAANSGARIGMAEEIVPLFQVAWNDAANPDKGFQYLYLTSEGMETLKKFDKENSVLTERTVINGEERFVIKTIIGSEDGLGVECLRGSGLIAGATSRAYHDIFTITLVTCRSVGIGAYLVRLGQRAIQVEGQPIILTGASALNKVLGREVYTSNLQLGGTQIMYNNGVSHLTAVDDLAGVEKIVEWMSYVPAKRNMPVPILETKDTWDRPVDFTPTNDETYDVRWMIEGRETESGFEYGLFDKGSFFETLSGWAKGVVVGRARLGGIPLGVIGVETRTVENLIPADPANPNSAETLIQQAGQVWFPNSAFKTAQAINDFNNGEQLPMMILANWRGFSGGQRDMFNEVLKYGSFIVDALVDYKQPIIIYIPPTGELRGGSWVVVDPTINADQMEMYADVNARAGVLEPEGTVEIKFRREKLLDTMNRLDDHQQISKQLADRERELLPIYGQISLQFADLHDRSSRMVAKGVISKELEWTEARRFFFWRLRRRLNEEYLIKRLSHQASRLEKIARIRSWYPASVDHEDDRQVATWIEENYKTLDDKLKGLKLESFA | O=C(C1=CC(=C2C(=CN=N2)C1)C)N1CC[C@]2(CC1)CC(=O)c1c(O2)cc(c(c1)C)C | 0.023 | 7.638272 | CC1=C2N=NC=C2CC(C(=O)N2CCC3(CC2)CC(=O)c2cc(C)c(C)cc2O3)=C1 | 0.725847 |
PFVEDWDLVQTLGEVQLAVNRVTEEAVAVKIVDNIKKEICINKMLNHENVVKFYGHRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLK | c1ccc(cc1)c1cnc2n1cc(nc2)[C@@H]1C=NN=C1 | 30 | 4.522879 | C1=NN=CC1c1cn2c(-c3ccccc3)cnc2cn1 | -1.271366 |
EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | COc1cccc(c1)c1cccc(c1)C(=O)O | 226 | 3.645892 | COc1cccc(-c2cccc(C(=O)O)c2)c1 | -1.833584 |
Subsets and Splits
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Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.