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
|
|---|---|---|---|---|---|
NVSLFFKLYCLTVMTLVAAAYTVALRYTRTTAEELYFSTTAVCITEVIKLLISVGLLAKETGSLGRFKASLSENVLGSPKELAKLSVPSLVYAVQNNMAFLALSNLDAAVYQVTYQLKIPCTALCTVLMLNRTLSKLQWISVFMLCGGVTLVQWVVVAQNPLLGFGAIAIAVLCSGFAGVYFEKVLKSSDTSLWVRNIQMYLSGIVVTLAGTYLSDGAEIQEKGFFYGYTYYVWFVIFLASVGGLYTSVVVKYTDNIMKGFSAAAAIVLSTIASVLLFGLQITLSFALGALLVCVSIYLYGLPR | OC[C@H]([C@H]([C@@H]1O[C@](C[C@@H]([C@H]1NC(=O)C)O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=N)[nH]c1=O)O)C(=O)O)O)O | 482 | 3.316953 | CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=N)[nH]c3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -2.04446 |
SVVEEHGQLSISNGELVNERGEQVQLKGMSSHGLQWYGQFVNYESMKWLRDDWGINVFRAAMYTSSGGYIDDPSVKEKVKEAVEAAIDLDIYVIIDWHILSDNDPNIYKEEAKDFFDEMSELYGDYPNVIYEIANEPNGSDVTWGNQIKPYAEEVIPIIRNNDPNNIIIVGTGTWSQDVHHAADNQLADPNVMYAFHFYAGTHGQNLRDQVDYALDQGAAIFVSEWGTSAATGDGGVFLDEAQVWIDFMDERNLSWANWSLTHKDESSAALMPGANPTGGWTEAELSPSGTFVREKIRESAS | OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O | 4,500 | 2.346787 | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -2.666412 |
PKYQVRWKIIESYEGNSYTFIDPTQLPYNEKWEFPRNNLQFGKTLGAGAFGKVVEATAFGLGKEDAVLKVAVKMLKSTAHADEKEALMSELKIMSHLGQHENIVNLLGACTHGGPVLVITEYCCYGDLLNFLRRKRQLSSRDLLHFSSQVAQGMAFLASKNCIHRDVAARNVLLTNGHVAKIGDFGLARDIMNDSNYIVKGARLPVKWMAPESIFDCVYTVQSDVWSYGILLWEIFSLGLNPYPGILVNSKFYKLVKDGYQMAQPAFAPKNIYSIMQACWALEPTHRPTFQQICSFLQEQAQE | Clc1ccc2c(c1)[C@H](c1ccccc1)[C@H](C(=O)N2)c1onc(c1)C | 0.16 | 6.79588 | Cc1cc([C@H]2C(=O)Nc3ccc(Cl)cc3[C@@H]2c2ccccc2)on1 | 0.185807 |
VRLPGLAAMRQGTRLFTPEQGEDLREALRRRRGSFQTTCEVTSETTFAAARRLREKASALAALNFASAKNPGGGFQAQEEDLCRGSGLYFSLTSPQAEPYYAVNRQSHSALYTDHLIYSPQVPIFRDDAGQLLPAPVPVNIITAPAPNAGAVAQSRPEQLPQVLPTLRERARRVLGVAAWMEQTHLVLGAWGCGVFRNDPAGVARTFRELLEGEAQGAFEHVTFAVLDNHPQHPTLGAFRRELESLCL | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OC[C@H]2O[C@@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 1.78 | 5.74958 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | -0.484954 |
MIKQRTLKRIVQATGVGLHTGKKVTLTLRPAPANTGVIYRRTDLNPPVDFPADAKSVRDTMLCTCLVNEHDVRISTVEHLNAALAGLGIDNIVIEVNAPEIPIMDGSAAPFVYLLLDAGIDELNSAKKFVRIKETVRVEDGDKWAEFKPYNGFSLDFTIDFNHPAIDSSNQRYAMNFSADAFMRQISRARTFGFMRDIEYLQSRGLCLGGSFDCAIVVDDYRVLNEDGLRFEDEFVRHKMLDAIGDLFMCGHNIIGAFTAYKSGHALNNKLLQAVLAKQEAWEYVTFQDDAELPLAFKAP | CCCCCCCCCCC[C@H](CC(=O)O[C@@H]1[C@@H]([NH3+])[C@H](O[C@@H]([C@H]1O)CO)O[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O)O)O | 10 | 5 | CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H]1[NH3+] | -0.965494 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@H]([C@@H]1Cc3cccc(c3)CCCCn3cc(C(=O)N1)ccc3=O)O)CC1(O2)CCC1 | 0.0025 | 8.60206 | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | 1.343711 |
XMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | COc1ccc(cc1)CC(=O)Nc1ncn(c1)[C@@H]1C[C@@H](C1)NC(=O)C | 0.063 | 7.200659 | COc1ccc(CC(=O)Nc2cn([C@H]3C[C@@H](NC(C)=O)C3)cn2)cc1 | 0.445302 |
GRPIGVVPFQWAPEDIGGIVAADLRNSGKFNPLDRARLPQQPGSAQEVQPAAWSALGIDAVVVGQVTPNPDGSYNVAYQLVDTGGAPGTVLAQNSYKVNKQWLRYAGHTASDEVFEKLTGIKGAFRTRIAYVVQTNGGQFPYELRVSDYDGYNQFVVHRSPQPLMSPAWSPDGSKLAYVTFESGRSALVIQTLANGAVRQVASFPRHNGAPAFSPDGSKLAFALSKTGSLNLYVMDLASGQIRQVTDGRSNNTEPTWFPDSQNLAFTSDQAGRPQVYKVNINGGAPQRITWEGSQNQDADVSSDGKFMVMVSSNGGQQHIAKQDLATGGVQVLSSTFLDETPSLAPNGTMVIYSSSQGMGSVLNLVSTDGRFKARLPATDGQVKFPAWSPYL | [NH3+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC1=CN=C2[C@@H]1C=CC=C2)CC(=O)N)CC(=O)N)CCC(=O)O)CO)CO)CC1=CN=C2[C@H]1C=CC=C2)CO)CC(=O)O)CO)C | 0.92 | 6.036212 | C[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)O | -0.3012 |
SKIPIIFGLINSYQIHNLLEQHNAKTKESKAVFLIRDSSTYPGLLTISYYCQEQDIVKHIRFGLTDKGWKTAPKPPHEPLKSDSPEIKEKYTLDKIKFERKMKQFINTAKKLFEQHIRAESFKTLIMELKIHEFNLEGLIKPTRSQASQEKHFTDYV | OC[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)[C@@H]1CCC[NH2+]1 | 0.91 | 6.040958 | O=C(O)[C@H](CO)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H]1CCC[NH2+]1 | -0.298157 |
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLSKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAF | FC(CN(S(=O)(=O)c1ccccc1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)(F)F | 0.0338 | 7.471083 | O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 0.618665 |
SIEKIWAREILDSRGNPTVEVDLYTAKGLFRAAVPSGASTGIYEALELRDGDKQRYLGKGVLKAVDHINSTIAPALISSGLSVVEQEKLDNLMLELDGTENKSKFGANAILGVSLAVCKAGAAERELPLYRHIAQLAGNSDLILPVPAFNVINGGSHAGNKLAMQEFMILPVGAESFRDAMRLGAEVYHTLKGVIKDKYGKDATNVGDEGGFAPNILENSEALELVKEAIDKAGYTEKIVIGMDVAASEFYRDGKYDLDFKSPTDPSRYITGDQLGALYQDFVRDYPVVSIEDPFDQDDWAAWSKFTANVGIQIVGDDLTVTNPKRIERAVEEKACNCLLLKVNQIGSVTEAIQACKLAQENGWGVMVSHRSGETEDTFIADLVVGLCTGQIKTGAPCRSERLAKYNQLMRIEEELGDEARFAGHNFRNPSVL | O[C@H]1C[C@@H](C(=O)N1O)P(=O)(O)O | 0.0425 | 7.371611 | O=C1[C@@H](P(=O)(O)O)C[C@H](O)N1O | 0.554896 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | O=C(c1ccc(cc1)O)N1CCOCC1 | 550 | 3.259637 | O=C(c1ccc(O)cc1)N1CCOCC1 | -2.081204 |
AKIGLFYGTQTGVTQTIAESIQQEFGGESIVDLNDIANADASDLNAYDYLIIGCPTWNVGELQSDWEGIYDDLDSVNFQGKKVAYFGAGDQVGYSDNFQDAMGILEEKISSLGSQTVGYWPIEGYDFNESKAVRNNQFVGLAIDEDNQPDLTKNRIKTWVSQLKSEFGL | O=c1[nH]c(=O)c2c([nH]1)N(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)c1c(N2)cc(c(c1)C)C | 26 | 4.585027 | Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2 | -1.231524 |
ELETGRQKARGAATRARQKQRASLETMDKAVQRFRLQNPDLDSEALLTLPLLQLVQKLQSGELSPEAVFFTYLGKAWEVNKGTNCVTSYLTDCETQLSQAPRQGLLYGVPVSLKECFSYKGHDSTLGLSLNEGMPSESDCVVVQVLKLQGAVPFVHTNVPQSMLSFDCSNPLFGQTMNPWKSSKSPGGSSGGEGALIGSGGSPLGLGTDIGGSIRFPSAFCGICGLKPTGNRLSKSGLKGCVYGQTAVQLSLGPMARDVESLALCLKALLCEHLFTLDPTVPPLPFREEVYRSSRPLRVGYYETDNYTMPSPAMRRALIETKQRLEAAGHTLIPFLPNNIPYALEVLSAGGLFSDGGRSFLQNFKGDFVDPCLGDLILILRLPSWFKRLLSLLLKPLFPRLAAFLNSMRPRSAEKLWKLQHEIEMYRQSVIAQWKAMNLDVLLTPMLGPALDLNTPGRATGAISYTVLYNCLDFPAGVVPVTTVTAEDDAQMELYKGYFGDIWDIILKKAMKNSVGLPVAVQCVALPWQEELCLRFMREVEQLMTPQKQ | OC[N@@H+]1CC[C@]2(CC1)OCc1c(O2)ccc(c1)Br | 0.036 | 7.443697 | OC[NH+]1CCC2(CC1)OCc1cc(Br)ccc1O2 | 0.601109 |
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | OC[C@H]1O[C@@H](Sc2ccc(cc2)C)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1c(F)c(F)c(c(c1F)F)NC)O | 18 | 4.744728 | CNc1c(F)c(F)c(-c2cn([C@@H]3[C@@H](O)[C@H](Sc4ccc(C)cc4)O[C@H](CO)[C@@H]3O)nn2)c(F)c1F | -1.129144 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | O=C([C@@H]1CCCN1C(=O)C[NH2+]C1CCCCCC1)NCc1ccc(cc1)C(=N)N | 0.287 | 6.542118 | N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[NH2+]C2CCCCCC2)cc1 | 0.023125 |
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP | Oc1cc(/C=C/c2ccc(cc2)B(O)O)cc(c1)O | 0.47 | 6.327902 | OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | -0.114204 |
TRIKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSNTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL | C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1scc(n1)c1cccnc1)C | 1.4 | 5.853872 | Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1 | -0.418095 |
VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD | Fc1ccc2c(c1)CC=N2 | 2,000 | 2.69897 | Fc1ccc2c(c1)CC=N2 | -2.440636 |
DVTQQRDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLRR | O=C1COc2c(N1)c(O)ccc2[C@H](C[NH2+]C(Cc1ccccc1C)(C)C)O | 0.000084 | 10.075721 | Cc1ccccc1CC(C)(C)[NH2+]C[C@H](O)c1ccc(O)c2c1OCC(=O)N2 | 2.288444 |
LVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVV | [NH3+]CCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)[NH3+])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)C)CCC2)CCC(=O)O)[C@H](O)C)Cc1ccccc1)CC(C)C)Cc1ccc(cc1)O)CC1=CN=C2[C@H]1C=CC=C2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC1=NC=NC1)CCC(=O)N)CC(C)C | 0.0251 | 7.600326 | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC3=NC=NC3)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC3=CN=C4C=CC=C[C@@H]34)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CSSC[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC1=O | 0.70152 |
RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE | O=C(N1CCC[C@H]1c1[nH]c(=O)c(c(n1)C(=O)NC[C@@H]1Cc2c(O1)cccc2)O)CSc1ccccc1Cl | 0.29 | 6.537602 | O=C(NC[C@@H]1Cc2ccccc2O1)c1nc([C@@H]2CCCN2C(=O)CSc2ccccc2Cl)[nH]c(=O)c1O | 0.02023 |
LAVIKVVGIGGGGVNAVNRMIEQGLKGVEFIAINTDAQALLMSDADVKLDVGRDSTGADPEVGRKAAEDAKDEIEELLRGADMVFVTAGEGGGTGTGGAPVVASIARKLGALTVGVVTRPFSFEGKRRSNQAENGIAALRESCDTLIVIPNDRLLQMGDAAVSLMDAFRSADEVLLNGVQGITDLITTPGLINVDFADVKGIMSGAGTALMGIGSARGEGRSLKAAEIAINSPLLEASMEGAQGVLMSIAGGSDLGLFEINEAASLVQDAAHPDANIIFGTVIDDSLGDEVRVTVIAAGF | OC(=O)C(CC(=O)O)(CC(=O)O)O | 3,000 | 2.522879 | O=C(O)CC(O)(CC(=O)O)C(=O)O | -2.553524 |
PYNKIVSHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIGWAKHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLSFEDELVYADDYIMDEDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMHIEDVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKAVQHFYNIKLEGKVPMHKLFLEMLEAK | Oc1ccc(cc1)C(=O)N/N=C/c1ccc(cc1)C(C)C | 2 | 5.69897 | CC(C)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1 | -0.517399 |
DRQLAEEYLYRYGYTRVAESLGPALLLLQKQLSLPETGELDSATLKAMRTPRCGVPDLGRFEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGQGYSLFLVAAHEFGHALGLDHSSVPEALMYPMYRFTEGPPLHKDDVNGIRHLYG | COc1ccccc1Nc1scc(n1)c1sc(nc1C)NC(=O)C | 0.44 | 6.356547 | COc1ccccc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1 | -0.09584 |
LLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQG | O=C(Cc1ccccc1)Nc1cccc(c1)c1nc2n(c1c1ccnc(n1)Nc1ccc(cc1)N1CCOCC1)ccs2 | 0.063 | 7.200659 | O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1 | 0.445302 |
EPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH | Oc1ccc(cc1C)c1nc(=O)[nH]c(c1)c1ccccc1 | 0.003 | 8.522879 | Cc1cc(-c2cc(-c3ccccc3)[nH]c(=O)n2)ccc1O | 1.292949 |
QVQLVQSGAEVKKPGASVKVSCTASGYTFTGYYLHWVRQAPGQGLEWMGWVNPRSGGTSYPPKFQGRVTMTRDTSINTAYMDLTWLTSDDTAVYYCAVGRIPDVTAFDIWGQGTPVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVGS | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)[NH3+])CO)COP(=O)(O)O)C)CCCC[NH3+] | 0.3 | 6.522879 | CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CO)C(=O)O | 0.010792 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1ccc2c(c1)CCC2 | 0.052 | 7.283997 | NS(=O)(=O)c1ccc2c(c1)CCC2 | 0.498728 |
WRREGIKYRRNELFLDVLESVNLLMSPQGQVLSAHVSGRVVMKSYLSGMPECKFGMNDSIAIDDCTFHQCVRLSERSISFIPPDGEFELMRYRTTKDIILPFRVIPLVREVGRTKLEVKVVIKSNFKPSLLAQKIEVRIPTPLNTSGVQVICMKGKAKYKASENAIVWKIKRMAGMKESQISAEIELLPTNDKKKWARPPISMNFEVPFAPSGLKVRYLKVFEPKLNYSDHDVIKWVRYIGRSGIYETRC | CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)COP(=O)(O)O)CCSC)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@H](CC(=O)O)[NH3+] | 0.28 | 6.552842 | CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N[C@@H](COP(=O)(O)O)C(=O)O | 0.03 |
ALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDA | Fc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1c(N2)cccc1 | 0.039 | 7.408936 | O=C1c2ccccc2Nc2ccc(F)cc2N1Cc1ccccc1 | 0.578824 |
TPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)CNc1ccc2c(c1)NNc1c(CC2)ccc(c1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])C)CCCNC(=N)N)C)CC1=NC=NC1)CC(C)C)CCCNC(=N)N | 0.14 | 6.853872 | CC(C)C[C@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H](NC(=O)CNc1ccc2c(c1)NNc1cc(NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CO)ccc1CC2)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CO)C(N)=O | 0.222984 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=c1sn(c2c1cc(cc2)S(=O)(=O)N)C | 0.25 | 6.60206 | Cn1sc(=O)c2cc(S(N)(=O)=O)ccc21 | 0.061553 |
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH | [NH3+]C[C@H](c1ccccc1)NC(=O)C[C@H]1CNC(=O)c2n1cc(c2)c1ccnc(c1)F | 0.013 | 7.886056 | [NH3+]C[C@@H](NC(=O)C[C@H]1CNC(=O)c2cc(-c3ccnc(F)c3)cn21)c1ccccc1 | 0.884696 |
GQIKFPDGSSIVAHVERWAKVRGDKLAYRFLDFSTERDGVPRDLTWAQFSARNRAVAARLQQVTQPGDRVAILCPQNLDYLVAFFGALYAGRIAVPLFDPSEPGHVGRLHAVLDNCHPSAILTTTEAAEGVRKFFRTRPANQRPRVIAVDAVPDDVASTWVNPDEPDETTIAYLQYTSRIPTGVQITHLNLATNVVQVIEALEGEEGDRGLSWLPFFHDMGLITALLAPMIGHYFTFMTPAAFVRRPERWIRELARKEGDTGGTISVAPNFAFDHAAARGVPKPGSPPLDLSNVKAVLNGSEPISAATVRRFNEAFGPFGFPPKAIKPSYGLAEATLFVSTTPSAEEPKIITVDRDQLNSGRIVEVDADSPKAVAQASAGKVGIAEWAVIVDAESATELPDGQVGEIWISGQNMGTGYWGKPEESVATFQNILKSRTNPSHAEGATDDATWVRTGDYGAFYDGDLYITGRVKDLVIIDGRNHYPQDLEYSAQEASKAIRTGYVAAFSVPANQLPDEVFENAHSGIKRDPDDTSEQLVIVAERAPDIGPITDDIRAAIAVRHGVTVRDVLLTAAGAIPRTSSGKIGRRACRAAYLDGSL | CCCCCCCCCCCCCO[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O | 0.49 | 6.309804 | CCCCCCCCCCCCCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | -0.125806 |
KLEFMEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDS | OP(=O)(C(c1ccc(cc1)CC(n1nnc2c1cccc2)(c1ccccc1)Cc1ccc(cc1)C(P(=O)(O)O)(F)F)(F)F)O | 0.016 | 7.79588 | O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 | 0.826886 |
DFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL | OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O | 10 | 5 | CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -0.965494 |
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA | OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1cc(O)c(cc1O)Br | 136.399994 | 3.865186 | OC[C@H]1O[C@@H](c2cc(O)c(Br)cc2O)[C@H](O)[C@@H](O)[C@@H]1O | -1.692999 |
MDVFLMIRRHKTTIFTDAKESSTVFELKRIVEGILKRPPDEQRLYKDDQLLDDGKTLGEGFTSQTARPQAPATVGLAFRADTFEALIEPFSSPPELPDVM | CNC(=O)[C@@H]1C[C@H](CN1C(=O)C)O | 10,000 | 2 | CNC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O | -2.888731 |
VYQEPTDPKFPQQWYLSGVTQRDLNVKAAWAQGYTGHGIVVSILDDGIEKNHPDLAGNYDPGASFDVNDQDPDPQPRYTQMNDNRHGTRCAGEVAAVANNGVCGVGVAYNARIGGVRMLDGEVTDAVEARSLGLNPNHIHIYSASWGPEDDGKTVDGPARLAEEAFFRGVSQGRGGLGSIFVWASGNGGREHDSCNCDGYTNSIYTLSISSATQFGNVPWYSEACSSTLATTYSSGNQNEKQIVTTDLRQKCTESHTGTSASAPLAAGIIALTLEANKNLTWRDMQHLVVQTSKPAHLNANDWATNGVGRKVSHSYGYGLLDAGAMVALAQNWTTVAPQRKCIIDILTEPKDIGKRLEVRKTVTACLGEPNHITRLEHAQARLTLSYNRRGDLAIHLVSPMGTRSTLLAARPHDYSADGFNDWAFMTTHSWDEDPSGEWVLEIENTSEANNYGTLTKFTLVLYGTAS | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N | 0.000054 | 10.269217 | N=C(N)NCCC[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1 | 2.41249 |
GTIYPRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVLG | COc1ccc2c(c1CN1C(=O)[C@H](CN(c3c1cccc3)C(=O)c1ccc(cc1)N)NC(=O)[C@@H]([NH2+]C)C)cccc2 | 0.006 | 8.221848 | C[NH2+][C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O | 1.099965 |
DFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL | COC(=O)[C@@H]1C[C@@H](O[C@H]1[C@@H](NC(=O)C)CC(C)C)C(=O)O | 0.41 | 6.387216 | COC(=O)[C@@H]1C[C@H](C(=O)O)O[C@H]1[C@H](CC(C)C)NC(C)=O | -0.076179 |
KKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSPESKQARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEGLIFAKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT | 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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)[C@H](CC)C)Cc1ccc(cc1)O)CC(=O)O)Cc1ccccc1)C)C)Cc1ccccc1)[NH3+] | 0.04 | 7.39794 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCSC)C(=O)N[C@@H](C)C(=O)O | 0.571775 |
SMIPEVQKPLHEQLWYHGAIPRAEVAELLVHSGDFLVRESQQEYVLSVLWDGLPRHFIIQSLDNLYRLEGEGFPSIPLLIDHLLSTQQPLTKKSGVVLHRAVPKDKWVLNHEDLVLGEQIGRGNFGEVFSGRLRADNTLVAVKSCRETLPPDLKAKFLQEARILKQYSHPNIVRLIGVCTQKQPIYIVMELVQGGDFLTFLRTEGARLRVKTLLQMVGDAAAGMEYLESKCCIHRDLAARNCLVTEKNVLKISDFGMSREVPVKWTAPEALNYGRYSSESDVWSFGILLWETFSLGASPYPNLSNQQTREFVEKGGRLPCPELCPDAVFRLMEQCWAYEPGQRPSFSTIYQELQSIRKRHR | COc1cc(ccc1Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl)N1CCC(CC1)[N@@H+]1CC[N@@H+](CC1)C | 0.118 | 6.928118 | COc1cc(N2CCC([NH+]3CC[NH+](C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 | 0.270582 |
MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKNKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFAAQNPDIVICQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSA | N#C/C=C/c1cc(C)c(c(c1)C)Oc1nc(N[C@@H]2CC[N@H+](CC2)Cc2ccc(cc2)S(=O)(=O)N)nc2c1scc2 | 0.031 | 7.508638 | Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CC[NH+](Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12 | 0.642741 |
HISSQQHEKAIKSYFDEAQTQGVIIIKEGKNLSTYGNALARANKEYVPASTFKMLNALIGLENHKATTNEIFKWDGKKRTYPMWEKDMTLGEAMALSAVPVYQELARRTGLELMQKEVKRVNFGNTNIGTQVDNFWLVGPLKITPVQEVNFADDLAHNRLPFKLETQEEVKKMLLIKEVNGSKIYAKSGWGMGVTPQVGWLTGWVEQANGKKIPFSLNLEMKEGMSGSIRNEITYKSLENLGII | OCc1cc2n(c1N[C@H]([C@@]([S@@](=O)O)(COC(=O)NCC[NH3+])C)C(=O)O)cccc2 | 4.1 | 5.387216 | C[C@](COC(=O)NCC[NH3+])([C@@H](Nc1c(CO)cc2ccccn12)C(=O)O)[S@@](=O)O | -0.717258 |
RIKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSNTMEQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESESMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL | CCCc1sc(nc1CSc1nc(N)cc(n1)N)c1ccc(c(c1)OCCNS(=O)(=O)C)OC | 0.005 | 8.30103 | CCCc1sc(-c2ccc(OC)c(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1 | 1.150727 |
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMAKQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEEWCDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCRLLYYVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNHPIARAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVL | CCCn1cnc(c1)CCNC(=O)Nc1nc2c(s1)cc(cc2)c1cncc(c1)OC | 0.002 | 8.69897 | CCCn1cnc(CCNC(=O)Nc2nc3ccc(-c4cncc(OC)c4)cc3s2)c1 | 1.405838 |
TSWRSEATFQFTVERFSRLSESVLSPPCFVRNLPWKIMVMPRFYQKSVGFFLQCNAESDSTSWSCHAQAVLKIINYRDDEKSFSRRISHLFFHKENDWGFSNFMAWSEVTDPEKGFIDDDKVTFEVFVQADAPHGVAW | OC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)[NH3+])CCC(=O)O | 2 | 5.69897 | [NH3+][C@@H](CO)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)O | -0.517399 |
GTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVVNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLGKSFLQFSTIKMAHAPPGHHSVIGRYAEYVIYRGEQAYPEYLITYQIMKP | C[NH+](CC(=O)Nc1ccc2c(c1)c1ccccc1c(=O)[nH]2)C | 1 | 6 | C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1 | -0.324415 |
TEEEQYFKTNPKPAYIDELIKDAKEFIDLQYSLKRNKIVLITSGGTTVPLENNTVRFIDNFSAGTRGASSAEQFLANGYSVIFLHREFSLTPYNRSFSHSINTLFLDYIDSEGKIKPEFAENVLKNKKLYDKYMEKEEKLLLLPFTTVNQYLWSLKSIAKLLNNSGCLFYLAAAVSDFFVPYSRLPQHKIQEGTTRTTPDGKLIVNLDPVPKFLRRLVESWATQAMIVSFKLETDESMLLYKCTQALDRYNHQLVIGNLLQTRNKQVIFVSPENRKGDWVRLDEKHASIEEMIIPEVIARHDKWVAHSKT | OC(=O)CCNC(=O)[C@@H](C(COP(=O)(O)O)(C)C)O | 0.18 | 6.744728 | CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)O | 0.153014 |
AQGTLYIVSAPSGAGKSSLIQALLKTQPLYDTQVSVSHTTRQPRPGEVHGEHYFFVNHDEFKEMISRDAFLEHAEVFGNYYGTSREAIEQVLATGVDVFLDIDWQGAQQIRQKMPHARSIFILPPSKIELDRRLRGSEEVIAKRMAQAVAEMSHYAEYDYLIVNDDFDTALTDLKTIIRAERLRMSRQKQRHDALISKLLA | Nc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[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 | 0.5 | 6.30103 | Nc1nc2c(ncn2[C@@H]2O[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)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.131431 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLR | C[NH+](C[C@@H](COc1ccc(cc1)Nc1nccc(n1)c1cnn2c1ccc(n2)N1CCOCC1)O)C | 0.45 | 6.346787 | C[NH+](C)C[C@H](O)COc1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1 | -0.102097 |
VQLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPSASQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHKILHRLLQD | Nc1ccc2c(c1)CN(CC2)C(=O)OC(C)(C)C | 28 | 4.552842 | CC(C)(C)OC(=O)N1CCc2ccc(N)cc2C1 | -1.252157 |
VIIYELNLQGTTKAQYSTFLKQLRDDIKDPNLHYGGTNLPVIKRPVGPPKFLRVNLKASTGTVSLAVQRSNLYVAAYLAKNNNKQFRAYYFKGFQITTNQLNNLFPEATGVSNQQELGYGESYPQIQNAAGVTRQQAGLGIKKLAESMTKVNGVARVEKDEALFLLIVVQMVGEAARFKYIENLVLNNFDTAKEVEPVPDRVIILENNWGLLSRAAKTANNGVFQTPLVLTSYAVPGVEWRVTTVAEVEIGIFLNVD | OCCCO[P@@](=O)(O[C@@H]1[C@@H](CO[P@@](=O)(O[C@H]2C[N@H+](C[C@@H]2CO[P@](=O)(O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2OC)n2cnc3c2[nH]c(=N)[nH]c3=O)O)CC2=CN=C3C2=NC=N[C@H]3N)O)O[C@H]([C@@H]1OC)n1cnc2c1[nH]c(=N)[nH]c2=O)O | 0.0075 | 8.124939 | CO[C@@H]1[C@H](O[P@@](=O)(O)OCCCO)[C@@H](CO[P@](=O)(O)O[C@H]2C[N@@H+](CC3=CN=C4C3=NC=N[C@H]4N)C[C@@H]2CO[P@@](=O)(O)O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(=O)[nH]c(=N)[nH]c43)[C@@H]2OC)O[C@H]1n1cnc2c(=O)[nH]c(=N)[nH]c21 | 1.037838 |
SMQAARLAKALRELGQTGWYWGSMTVNEAKEKLKEAPEGTFLIRDSSHSDYLLTISVKTSAGPTNLRIEYQDGKFRLDSIIVKSALAAFDSVVHLIDYYVQMKDKGTVHLYLTKPLYTSAPSLQHLCRLTINKTGAIWGLPLPTRLKDYLEEYKFQV | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)C(C)C)[C@H](CC)C)CC1=NC=NC1)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C)CC(=O)O)Cc1ccc(cc1)OP(=O)(O)O)CO)C | 1.4 | 5.853872 | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)[NH3+])[C@@H](C)O)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)CC | -0.418095 |
CQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVDQWKKKAELYRTNVLLIPLGDDFRFKQNTEWDVQRVNYERLFEHINSQAHFNVQAQFGTLQEYFDAVHQAERAGQAEFPTLSGDFFTYADRSDNYWSGYYTSRPYHKRMDRVLMHYVRAAEMLSAWHSWDGMARIEERLEQARRELSLFQHHDGITGTAKTHVVVDYEQRMQEALKACQMVMQQSVYRLLTKPSIYSPDFSFSYFTLDDSRWPGSGVEDSRTTIILGEDILPSKHVVMHNTLPHWREQLVDFYVSSPFVSVTDLANNPVEAQVSPVWSWHHDTLTKTIHPQGSTTKYRIIFKARVPPMGLATYVLTISDSKPEHTSYASNLLLRKNPTSLPLGQYPEDVKFGDPREISLRVGNGPTLAFSEQGLLKSIQLTQDSPHVPVHFKFLKYGVRSHGDRSGAYLFLPNGPASPVELGQPVVLVTKGKLESSVSVGLPSVVHQTIMRGGAPEIRNLVDIGSLDNTEIVMRLETHIDSGDIFYTDLNGLQFIKRRRLDKLPLQANYYPIPSGMFIEDANTRLTLLTGQPLGGSSLASGELEIMQDRRLASDDERGLGQGVLDNKPVLHIYRLVLEKVNNCVRPSKLHPAGYLTSAAHKASQSLLDPLDKFIFAENEWIGAQGQFGGDHPSAREDLDVSVMRRLTKSSAKTQRVGYVLHRTNLMQCGTPEEHTQKLDVCHLLPNVARCERTTLTFLQNLEHLDGMVAPEVCPMETAAYVSSHS | OC[C@H]1[N@H+](C[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)C[C@H]([C@@H]1O)O | 300 | 3.522879 | O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C[N@@H+]1C[C@@H](O)[C@H](O)[C@H]1CO | -1.912445 |
CGSTSNIKYTVVKGDTLTSIAKKFKSGICNIVSVNKLANPNLIELGATLIIPENCSNPDNKSCVSTPAEPTETCVPGLPGSYTIVSGDTLTNISQDFNITLDSLIAANTQIENPDAIDVGQIITVPVCPSSQCEAVGTYNIVAGDLFVDLAATYHTTIGQIKALNNNVNPSKLKVGQQIILPQDCKNVT | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C | 4.5 | 5.346787 | CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O | -0.743176 |
DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYAKDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHS | Nc1sc2c(-c3c(C2)cccc3OCP(=O)(O)O)n1 | 0.124 | 6.906579 | Nc1nc2c(s1)Cc1cccc(OCP(=O)(O)O)c1-2 | 0.256773 |
DLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYSDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLA | OC[C@H]1C[NH2+][C@@H](CS[C@@H]1[C@@H]1[NH2+][N@H+]2[C@H](C1)CCSC2)C(=O)O | 0.2 | 6.69897 | O=C(O)[C@@H]1CS[C@H]([C@H]2C[C@@H]3CCSC[N@H+]3[NH2+]2)[C@@H](CO)C[NH2+]1 | 0.12368 |
FKCMEALGMESGEIHSDQITASSQYSTNWSAERSRLNYPENGWTPGEDSYREWIQVDLGLLRFVTAVGTQGAISKETKKKYYVKTYKIDVSSNGEDWITIKEGNKPVLFQGNTNPTDVVVAVFPKPLITRFVRIKPATWETGISMRFEVYGCKIT | [NH3+]Cc1ccc(cc1)c1cc2ccoc2c(c1)S(=O)(=O)Nc1ccsc1C(=O)N[C@H](C(=O)O)CCCNC(=N)N | 1.32 | 5.879426 | N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2ccc(C[NH3+])cc2)cc2ccoc12)C(=O)O | -0.401712 |
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIANFGWSVHAPTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS | Clc1cnc2n1cc(nc2Nc1ccc(cc1)N1CCOCC1)c1cccnc1 | 0.19 | 6.721246 | Clc1cnc2c(Nc3ccc(N4CCOCC4)cc3)nc(-c3cccnc3)cn12 | 0.137961 |
FVFNILCVGETGIGKSTLLETLFNQKFDFKLKAVTYDLKEANVKLKLTVVETCENNIKPVVDYIDNQFENYLQEELKMKRSMQAFHDTRVHVCLYFIAPTGHSLKSIDLVAMKKLENKVNVIPVIAKSDTITKSELQKFKARILSEIQSNEIGIYQFPTDDEAVSETNSVMNQHIPFAVVGSSEEVKITVRVRQYPWGSVQVENENHCDFVRLREMLLRVNMEDLRERTHGVHYETYRRQRLIEMG | 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 | 146 | 3.835647 | 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 | -1.711936 |
SPNEDWCAVCQNGGELLCCEKCPKVFHLSCHVPTLTNFPSGEWICTFCRDLSKPEVEYDCDAPSKKKTEGLVKLTPIDKRKCERLLLFLYCHEMSLAFQDPVPLTVPDYYKIIKNPMDLSTIKKRLQEDYSMYSKPEDFVADFRLIFQNCAEFNEPDSEVANAGIKLENYFEELLKNLYP | CCCOc1cc(OCCCC[NH+](C)C)cc(c1)Oc1cc2c(cc1NS(=O)(=O)c1ccc(c(c1)OC)OC)n(c(=O)n2C)C | 0.0013 | 8.886057 | CCCOc1cc(OCCCC[NH+](C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1 | 1.525775 |
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETNKFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA | O=C(N[C@H](C(=O)O)CO[P@](=O)(N[C@H](C(=O)O)CCC(=O)O)O)CC[C@@H](C(=O)O)[NH3+] | 0.014 | 7.853872 | [NH3+][C@@H](CCC(=O)N[C@@H](CO[P@@](=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O | 0.864063 |
LSQEESTLIERATATINSIPISEDYSVASAALSSDGRIFTGVNVYHFTGGPCAELVVLGTAAAAAAGNLTCIVAIGNENRGILSPCGRCRQVLLDLHPGIKAIVKDSDGQPTAVGIRELLPS | CN(C(=N)N)CC[C@H]([NH3+])CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)n1ccc(=O)[nH]c1=O | 23 | 4.638272 | CN(CC[C@H]([NH3+])CC(=O)N[C@H]1C=C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1C(=O)O)C(=N)N | -1.19739 |
SSKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFEGINVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQHSKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHRDVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVDLQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLNVYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLLRYDHQERLTALEAMTHPYFQQVRAAENS | O[C@H]1CC[N@@H+](C1)Cc1[nH]c(=O)c2c(n1)c1cc(Br)ccc1o2 | 0.028 | 7.552842 | O=c1[nH]c(C[N@H+]2CC[C@H](O)C2)nc2c1oc1ccc(Br)cc12 | 0.671079 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGY | COc1ccc(cc1)[C@@]1(NC(=N)c2c1sc(n2)C)c1cccc(c1)c1cncnc1 | 0.63 | 6.200659 | COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)NC(=N)c3nc(C)sc32)cc1 | -0.195776 |
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARS | O/N=C\1/CCc2c1ccc(c2)c1[nH]c(nc1c1ccncc1)c1ccc(cc1)OCC[NH+](C)C | 0.00016 | 9.79588 | C[NH+](C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N/O)[nH]2)cc1 | 2.109044 |
EFFGESWKKHLSGEFGKPYFIKLMGFVAEERKHYTVYPPPHQVFTWTQMCDIKDVKVVILGQDPYHGPNQAHGLCFSVQRPVPPPPSLENIYKELSTDIEDFVHPGHGDLSGWAKQGVLLLNAVLTVRAHQANSHKERGWEQFTDAVVSWLNQNSNGLVFLLWGSYAQKKGSAIDRKRHHVLQTAHPSPLSVYRGFFGCRHFSKTNELLQKSGKKPIDWKEL | O=C1NC(=O)N=C(C1)C[NH2+]CCCC[NH2+]Cc1cccc(c1)C(=O)O | 315 | 3.501689 | O=C1CC(C[NH2+]CCCC[NH2+]Cc2cccc(C(=O)O)c2)=NC(=O)N1 | -1.926029 |
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP | CCOc1ccccc1c1onc(n1)c1ccncc1 | 0.3291 | 6.482672 | CCOc1ccccc1-c1nc(-c2ccncc2)no1 | -0.014984 |
IEEEELTLTILRQTGGLGISIAGGKGSTPYKGDDEGIFISRVSEEGPAARAGVRVGDKLLEVNGVALQGAEHHEAVEALRGAGTAVQMRVWRER | OC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)C[NH3+])CO)CC(C)C | 6 | 5.221849 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)C[NH3+])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)C(C)C | -0.823271 |
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQA | [NH3+]CCCC[C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@H](CC)C)CC1=NC=NC1)C(=O)NCC(=O)O)NC(=O)C[NH3+])Cc1ccccc1 | 0.55967 | 6.252068 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)C[NH3+])CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CNC(=O)[C@H](CC2=NC=NC2)NC1=O | -0.16282 |
DYNGQAKCMLEKVGNWNFDIFLFDRLTNGNSLVSLTFHLFSLHGLIEYFHLDMMKLRRFLVMIQEDYHSQNPYHNAVHAADVTQAMHCYLKEPKLANSVTPWDILLSLIAAATHDLDHPGVNQPFLIKTNHYLATLYKNTSVLENHHWRSAVGLLRESGLFSHLPLESRQQMETQIGALILATDISRQNEYLSLFRSHLDRGDLCLEDTRHRHLVLQMALKCADICNPCRTWELSKQWSEKVTEEFFHQGDIEKKYHLGVSPLCDRHTESIANIQIGFMTYLVEPLFTEWARFSNTRLSQTMLGHVGLNKASWKGLQR | CCN1[C@@H](NC(C)C)Nc2c([C@@H]1O)scc2c1cccnc1 | 0.0044 | 8.356547 | CCN1[C@@H](NC(C)C)Nc2c(-c3cccnc3)csc2[C@@H]1O | 1.186318 |
SESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLK | [NH3+]CCNC(=O)c1ccnc(c1)c1nccc(c1)C(=O)O | 0.18 | 6.744728 | [NH3+]CCNC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1 | 0.153014 |
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN | COc1ncc(c(n1)OC)c1nc2c(n1C(C)C)[C@@H](N(C2=O)c1cc(Cl)ccc1C)c1ccc(cc1C)Cl | 0.00008 | 10.09691 | COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1 | 2.302027 |
RNLRVLLDTAIPPSFCDTVSSVLLDDFNMVSLIRTSPADSLATIKQDNAEIDIAITIDEELKISRFNQCVLGYTKAFVVAHPQHPLCNASLHSIASLANYRQISLGSRSGQHSNLLRPVSDKVLFVENFDDMLRLVEAGVGWGIAPHYFVEERLRNGTLAVLSELYEPGGIDTKVYCYYNTALESERSFLRFLESARQRLRELGR | Nc1cc(NCCCc2ccc(cc2)F)cc(n1)C(F)(F)F | 0.14 | 6.853872 | Nc1cc(NCCCc2ccc(F)cc2)cc(C(F)(F)F)n1 | 0.222984 |
PDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF | CCCSc1c(F)c(F)c(c(c1F)F)S(=O)(=O)N | 0.000002 | 11.69897 | CCCSc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F | 3.329074 |
HHHHHHMLHLLEQIRAYCETCWEWQEAHEPGMDQDKNPMPAPVEHQICPAVCVLMKLSFDEEHRHAMNELGGLQAIAELLQVDCEMYGLTNDHYSITLRRYAGMALTNLTFGDVANKATLCSMKGCMRALVAQLKSESEDLQQVIASVLRNLSWRADVNSKKTLREVGSVKALMECALEVKKESTLKSVLSALWNLSAHCTENKADICAVDGALAFLVGTLTYRSQTNTLAIIESGGGILRNVSSLIATNEDHRQILRENNCLQTLLQHLKSHSLTIVSNACGTLWNLSARNPKDQEALWDMGAVSMLKNLIHSKHKMIAMGSAAALRNLMANRPAK | OC[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)N[C@H](C(=O)O)Cc1ccccc1)CCC(=O)O)Cc1ccc(cc1)O)CC(C)C)C)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1[NH2+]CCC1)CCCNC(=N)N)CC(=O)O)CO)Cc1ccc(cc1)O | 1.1 | 5.958607 | CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | -0.350951 |
TSLYEIQMLNYKYENIQLRNFPFGGDIIFVRIIRNNESIVPHGDTQLRYGDRLIVTGAKEYVDELKQELE | Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C[C@H]1O)CO[P@](=O)(O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)O | 9 | 5.045757 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@@H]2[C@@H](COP(=O)(O)O)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O)C[C@H]1O | -0.93616 |
PGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | N=C1SC[C@H]2[C@@](N1)(CN(C2)c1ncccn1)[C@@H]1C[C@H]1C(=O)NC[C@@H]1C[C@H]1C | 0.028 | 7.552842 | C[C@@H]1C[C@H]1CNC(=O)[C@@H]1C[C@H]1[C@]12CN(c3ncccn3)C[C@H]1CSC(=N)N2 | 0.671079 |
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT | Fc1ccc(cc1)C1=CC[N@@H+](CC1)CCCc1nc2c(C)cccc2c(=O)[nH]1 | 0.008 | 8.09691 | Cc1cccc2c(=O)[nH]c(CCC[N@H+]3CC=C(c4ccc(F)cc4)CC3)nc12 | 1.01987 |
ADISNIFYAGDATKSNYFRIPSLLALDSGTVIAAADARYGGTHDAKSKINTAFAKSTDGGKTWGQPTLPLKFDDYVAKNIDWPRDSVGKNVQIQGSASYIDPVLLEDKETHRVFLFADMMPAGIGSSNASVGSGFKEVDGKKYLKLHWKDDAAGTYDYSVRENGTIYNDTTNSATEYSVDGEYNLYKNGNAMLCKQYDYNFEGTKLLETQTDTDVNMNVFYKDADFKVFPTTYLAMKYSDDEGETWSDLQIVSTFKPEESKFLVLGPGVGKQIANGEHAGRLIVPLYSKSSAELGFMYSDDHGNNWTYVEADQNTGGATAEAQIVEMPDGSLKTYLRTGSGYIAQVMSTDGGETWSERVPLTEIATTGYGTQLSVINYSQPVDGKPAILLSAPNATNGRKNGKIWIGLISETGNSGKDKYSVDWKYCYSVDTPQMGYSYSCLTELPDGEIGLLYEKYDSWSRNELHLKNILKYERFNIDELKVQP | CC(=O)N[C@H]1[NH2+]C[C@@H]([C@@H]([C@@H]1O)O)C(=O)O | 4.87 | 5.312471 | CC(=O)N[C@H]1[NH2+]C[C@H](C(=O)O)[C@H](O)[C@@H]1O | -0.765175 |
GPGNEVTLLDSRSVQGELGWIASPLEGGWEEVSIMDEKNTPIRTYQVCNVMEPSQNNWLRTDWITREGAQRVYIEIKFTLRDCNSLPGVMGTCKETFNLYYYESDNDKERFIRENQFVKIDTIAADESFTQVDIGDRIMKLNTEIRDVGPLSKKGFYLAFQDVGACIALVSVRVFYKKA | [NH3+]CCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)Cc1ccc(cc1)O)CCCNC(=N)N)CC1=CN=C2[C@H]1C=CC=C2)C(=O)N)Cc1ccc(cc1)O | 0.027 | 7.568636 | CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CC[NH3+])CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CN=C3C=CC=C[C@@H]23)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 0.681205 |
TTIAGLVFQDGVILGADTRATNDSVVADKSCEKIHFIAPKIYCCGAGVAADAEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICDIQEE | [NH3+]Cc1ccc(cc1)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)CC(C)C)CC(C)C)CCS(=O)(=O)C | 6.5 | 5.187087 | CC(C)C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCS(C)(=O)=O)Cc1ccc(C[NH3+])cc1 | -0.845557 |
TRIKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSNELTMEQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESESMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL | FCCOc1cc(ccc1OC)c1nc(c(s1)CC)CSc1nc(N)cc(n1)N | 0.0227 | 7.643974 | CCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)n1 | 0.729502 |
GSLAWWKRELFGGWTHFEAVWLLMFLGIQAVVFVFNPDSWLASVAAVTGILCVVFVGKGKISNYLFGLISVSLYAYVSYTFKLYGEMMLNLLVYVPVQFVGFAMWRKHMALGETAETEEVKAKALTVRQWLLVVAASVVGTSVYIEWLHHLGSALPTLDGVTVVVSIVAQVLMILRYREQWALWIVVNILTISLWAVAWFKNGETSLPLLLMYVMYLCNSVYGYINWTKLVKRHS | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C=CCC(=C1)C(=O)N | 0.142 | 6.847712 | NC(=O)C1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=CC1 | 0.219035 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEENSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)Cc1ccccc1)O)Cc1ccccc1 | 0.001 | 9 | COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(C)C)C(C)C | 1.598822 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLATDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | Fc1ccc(c(c1)F)c1cc(nc2=C(N(CC=c12)O)c1c(Cl)cccc1Cl)C1CC[NH2+]CC1 | 0.00082 | 9.086186 | ON1CC=c2c(-c3ccc(F)cc3F)cc(C3CC[NH2+]CC3)nc2=C1c1c(Cl)cccc1Cl | 1.654074 |
MLTGVIEGFYGRDWRRDERATVMDWIAAAGMNTYIYGPKDDVHVRARWRVPYDAAGLARLTELRDAAAARGMVFYVSLAPCLDVTYSDPQDRAALLARVDQLARAGLRNLVLLFDDIPSVLPEADRFDSFAEAQADLSNMVLRHLRGAGHVVFCPTEYCGRMAGGDPRGSAYLQRLGSTLDPAIDIFWTGPEIVSEEIVAAHLAAVGEVLRRRPVIWDNFHANDYDIRRVFAGPLGGRSRDILPLVAGWITNPNNEAEANFPAIHTTGAYLADPDYAPERAIAAAVAAWQPRFRLAFGDGAVPSDLVALLCDLFWQPFALGPETTRILSALRAALTVPRPDPSDPAWRAALEDLRDLKRRINKLFTLMTEIENRDLFHTFHNYLWEAQEEVGHLVAYCDWLDEAPPPGAVFPARGFGVAVQDIL | OC[C@H]1OC(=O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C | 11 | 4.958607 | CC(=O)N[C@H]1C(=O)O[C@H](CO)[C@@H](O)[C@@H]1O | -0.99203 |
ELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADALGPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFEDRKFADIGNTVKKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMSSTGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLEAGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWEAYLSRLG | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc(F)c(=O)[nH]c1=O)COP(=O)(O)O | 18.200001 | 4.739929 | O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F | -1.13222 |
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPGD | COc1ccc(cc1)Cn1nnc(n1)c1cccc(c1)C(=O)NCc1ccc(cc1)C(=O)O | 0.058 | 7.236572 | COc1ccc(Cn2nnc(-c3cccc(C(=O)NCc4ccc(C(=O)O)cc4)c3)n2)cc1 | 0.468325 |
AMDDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL | CCCOc1cncc2n1c(nn2)c1cnn(c1c1ccc(cc1)CC)C | 0.0071 | 8.148742 | CCCOc1cncc2nnc(-c3cnn(C)c3-c3ccc(CC)cc3)n12 | 1.053098 |
GFSLYTDDTVKAAAQYAYDNYLGKPYTGSVESAPANFGGRMVYRQHHGLSHTLRTMAYAELIVEEARKAKLRGETLGKFKDGRTIADVTPQELKKIMIAQAFFVAGRDDEASDAKNYQKYHEQSRDAFLKYVKDNESTLIPDVFKDQEDVNFYARVIEDKSHDWESTPAHVLINQGHMVDLVRVKQPPESFLQRYFSSMQRWIGSQATEAVFGIQRQFFHATYEVVAGFDSDNKEPHLVVSGLGRYVIGEDGQPIREAPKKGQKEGDLKVFPQTYKNERLMRVDEFLKLPEIQNTFPGSGKHLQGGMPGMNEMDYWNRLNSLNRARCENDVDFCLKQLQTAHDKAKIEPIKQAFQSSKGKERRQPNVDEIAAARIIQQILANPDCIHDDHVLINGQKLEQQFFRDLLAKCEMAVVGSLLNDTDIGNIDTLMRHEKDTEFHSTNPEAVPVKIGEYWINDQRINNSSGNITQKKHDLIFLMQNDAWYFSRVNAIAQNRDKGSTFKEVLITTLMTPLTSKALVDTSQAKPPTRLFRGLNLSEEFTKGLIDQANAMIANTTERLFTDHSPEAFKQIKLNDLSKMSGRTNASTTTEIKLVKETWDSNVIFEMLDPDGLLHSKQVGRHGEGTESEFSVYLPEDVALVPVKVTLDGKTQKGENRYVFTFVAVKSPDFTPRHESGYAVEPFLRMQAAKLAEVKSSIEKAQRAPDLETIFNLQNEVEAVQYSHLSTGYKNFLKNTVGPVLENSLSGLMESDTDTLSKALAAFPSDTQWSAFNFEEARQAKRQMDAIKQMVGNKVVLDALTQCQDALEKQNIAGALDALKKIPSEKEMGTIRRELREQIQSARQELESLQRAVVTPVVTDEKKVRERYDALIENTSKKITELETGKLPNLDAVKKGISNLSNLKQEVTVLRNEKIRMHVGTDKVDFSDVEKLEQQIQVIDTKLADAYLLEVTKQISALE | O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CC=C(C1)C(=O)N)CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O | 381 | 3.419075 | NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1 | -1.978992 |
ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | Cc1cc2nc(oc2c(c1)c1ccco1)N | 1.3 | 5.886056 | Cc1cc(-c2ccco2)c2oc(N)nc2c1 | -0.397462 |
SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPV | [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](CCC(=O)O)C=O)CC(C)C)CC(=O)O)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H]1[NH2+]CCC1 | 0.5 | 6.30103 | CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C(C)C)C(=O)N[C@H](C=O)CCC(=O)O | -0.131431 |
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP | CCCOc1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCC(=O)N)NS(=O)(=O)CC | 0.055 | 7.259637 | CCCOc1ccc2[nH]cc(C[C@@H](NS(=O)(=O)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(C(=N)N)cc3)c2c1 | 0.483112 |
MPKPINVRVTTMDAELEFAIQPNTTGKQLFDQVVKTVGLREVWFFGLQYVDSKGYSTWLKLNKKVTQQDVKKENPLQFKFRAKFFPEDVSEELIQEITQRLFFLQVKEAILNDEIYCPPETAVLLASYAVQAKYGDYNKEIHKPGYLANDRLLPQRVLEQHKLTKEQWEERIQNWHEEHRGMLREDSMMEYLKIAQDLEMYGVNYFEIKNKKGTELWLGVDALGLNIYEHDDKLTPKIGFPWSEIRNISFNDKKFVIKPIDKKAPDFVFYAPRLRINKRILALCMGNHELYMRRRKPDTIEVQQMKAQARVDS | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)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)CO)Cc1ccc(cc1)O)CC(=O)N)CCCNC(=N)N)C(C)C)Cc1ccc(cc1)O)CCSC)CC1=NC=NC1)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])C)CO)C | 0.201 | 6.696804 | CSCC[C@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O)C(C)C | 0.122291 |
DKVYQMKSKPRGYCLIINNHNFAKAREKVPKLHSIRDRNGTHLDAGALTTTFEELHFEIKPHDDCTVEQIYEILKIYQLMDHSNMDCFICCILSHGDKGIIYGTDGQEAPIYELTSQFTGLKCPSLAGKPKVFFIQACQGDNYQKGIPVETDTRYIPDEADFLLGMATVNNCVSYRNPAEGTWYIQSLCQSLRERCPRGDDILTILTEVNYEVSNKDDKKNMGKQMPQPTFTLRKKLVFPS | CC(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)C)CC(=O)O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)C)CC(=O)O)CCC(C)C)C | 0.4 | 6.39794 | CC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CC(=O)O)C(C)=O)CC(C)C | -0.069304 |
DTYAGGQVATSSNVGFLGSKKFLDTPFNTISYTDKYIEDKQAKDITEVIAATDPSIYTNGASGGWSENYYIRGYASSTNDMSMNGLFGITPFYRTSPEMFGRVEVLKGPSALLNGMPPAGSVGGTVNLVTKYAADEPFARLTTTYMSDAQFGGHVDVGRRFGENKEFGVRINGMYRDGDAAVNDQSKESRLFSLGLDWQGENARVFVDAYDALDHVDGVTRGVNVSTAVGIPKPPKADTLLSPDWGSVETKDKGAMIRGEYDFSDQLMAYAAYGQSTTEYKYNGASAGTITSSTGTLSSTLGQLAFDVDKKSADAGFKGKFETGSVKHQWVANATYYNHTQDDYGYRIIPGFSDPVITNIYDPNPNWGPKPEFTPPFLFHSTLSTSSFGLADTLSFAQDKVQLTLGLRHQTVKATSSVNTLPENAKSATTPGVALLIKATDKISVYANYIEGLTKGDQAPATASNPGEIFPPQKTKQQELGLKVDLGTFAHTLSAFEITKPSSYLDPSKLVNNLPTFVSDGEQRNRGIEWSFFGSPIEHVRLMGGFTYLDPELTKTKSGGNDGHTAVAVPKNQAKLGAEWDTQVAQGTLTLSGNINAVSKQYINAENTLSVPGRTLLDVGARYSTKVEDHPVTFRANIYNLTNKAYWAQPQLTNLALGAPRTYMLSVSYDF | C[C@H]1OC(=N[C@@H]1C(=O)N(CC[C@H]1C=NC=N1)O)c1cccc(c1O)O | 0.763 | 6.117476 | C[C@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)N(O)CC[C@H]1C=NC=N1 | -0.249104 |