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
|
|---|---|---|---|---|---|
SPYKTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLACADLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNARVMNLLIISFDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIVGVRTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLSREKKVTRTILAILLAFIITWAPYNVMVLINTFCAPCIPNTVWTIGYWLCYINSTINPACYALCNATFKKTFKHLLMCH
|
OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)C)O3
| 0.0064
| 8.19382
|
C[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21
| 1.081997
|
ISRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQAMIPQA
|
COc1cccc(c1)Nc1c(cnc2c1cc(cc2)S(=O)(=O)C)C(=O)N
| 0.00398
| 8.400117
|
COc1cccc(Nc2c(C(N)=O)cnc3ccc(S(C)(=O)=O)cc23)c1
| 1.214249
|
GRLRVVVLGSTGSIGTQALQVIADNPDRFEVVGLAAGGAHLDTLLRQRAQTGVTNIAVDIPYHGSDAATRLVEQTEADVVLNALVGALGLRPTLAALKTGARLALANKESLVAGGSLVLRAARPGQIVPVDSEHSALAQCLRGGTPDEVAKLVLTASGGPFRGWSAADLEHVTPEQAGNTLNSASLVNKGLEVIETHLLFGIPYDRIDVVVHPQSIIHSMVTFIDGSTIAQASPPDMKLPISLALGWPRRVSGAAAACDFHTASSWEFEPLDTDVFPAVELARQAGVAGGCMTAVYNAANEEAAAAFLAGRIGFPAIVGIIADVLHAADQWAVEPATVDDVLDAQRWARERAQRAVSGM
|
O=CN(CC[C@H](P(=O)(O)O)c1ccc(c(c1)Cl)Cl)O
| 0.15
| 6.823909
|
O=CN(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)P(=O)(O)O
| 0.203776
|
EEMKQIVEEQGNKLHWAALLILMVIIPTIGGNTLVILAVSLEKKLQYATNYFLMSLAVADLLVGLFVMPIALLTIMFEAMWPLPLVLCPAWLFLDVLFSTASIWHLCAISVDRYIAIKKPIQANQYNSRATAFIKITVVWLISIGIAIPVPIKGIETNPNNITCVLTKERFGDFMLFGSLAAFFTPLAIMIVTYFLTIHALQKKAADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLVQTISNEQRASKVLGIVFFLFLLMWCPFFITNITLVLCDSCNQTTLQMLLEIFVWIGYVSSGVNPLVYTLFNKTFRDAFGRYITCNYR
|
CCN(C(=O)[C@H]1C[N@@H+](C)[C@H]2C(=C1)[C@@H]1C=CC=C3C1=C(C2)C=N3)CC
| 0.00091
| 9.040958
|
CCN(CC)C(=O)[C@@H]1C=C2[C@@H]3C=CC=C4N=CC(=C43)C[C@H]2[N@H+](C)C1
| 1.625079
|
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSSKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT
|
O=C(Nc1cccc2c1[C@@H]1CCCCN1C2=O)Nc1nccc(c1)c1nnn(c1)CCNc1c2CCCCc2nc2c1cccc2
| 0.0137
| 7.863279
|
O=C(Nc1cc(-c2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1[C@@H]1CCCCN1C2=O
| 0.870094
|
PTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADAGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDAGAASLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHSQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPAEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQG
|
COc1ccc(cc1Sc1ccc2n(n1)c(nn2)c1cnn(c1)C)OC
| 0.064
| 7.19382
|
COc1ccc(OC)c(Sc2ccc3nnc(-c4cnn(C)c4)n3n2)c1
| 0.440918
|
SHMGQGGSNPKFENIAEGLRALLARSHVERTTDEGTWVAGVFVYGGSKTSLYNLRRGTALAIPQCRLTPLSRLPFGMAPGPGPQPGPLRESIVCYFMVFLQTHIFAEVLKDAIKDLVMTKPAPTCNIRVTVCSFDDGVDLP
|
OC(=O)c1cccc(c1n1cccc1)C#Cc1ccccc1
| 0.89
| 6.05061
|
O=C(O)c1cccc(C#Cc2ccccc2)c1-n1cccc1
| -0.29197
|
NREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSVSYSHAGLSNRLARDNELRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHKKRERVPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDAHHGGW
|
Nc1nc(N)c2c(n1)n(nc2c1ccc2c(c1)nc(o2)N)C(C)C
| 0.15
| 6.823909
|
CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21
| 0.203776
|
GNPLVYLDVDANGKPLGRVVLELKADVVPKTAENFRALCTGEKGFGYKGSTFHRVIPSFMCQAGDFTNHNGTGGKSIYGSRFPDENFTLKHVGPGVLSMANAGPNTNGSQFFICTIKTDWLDGKHVVFGHVIEGMDVVKKIESFGSKSGRTSKKIVITDCGQLS
|
O=C(NCc1ccc(cc1)N)NCC(=O)N1CCC[C@@H]1c1ccccc1Br
| 1.1
| 5.958607
|
Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2ccccc2Br)cc1
| -0.350951
|
YISRYLTDFEPIQCLGRGGFGVVFEAKNKVDDCNYAIKRIRLPNRELAREKVMREVKALAKLEHPGIVRYFNAWLEAPPKVYLYIQMQLCRKENLKDWMNGRCTIEERERSVCLHIFLQIAEAVEFLHSKGLMHRNLKPSNIFFTMDDVVKVGDFGLVTTKLYMSPEQIHGNSYSHKVDIFSLGLILFELLYPFSTQMERVRTLTDVRNLKFPPLFTQKYPCEYVMVQDMLSPSPMERPEAINIIENAVFEDLDFPGKTV
|
CNc1nc2c(s1)cc(cc2)c1c(C)ccc(c1N)C(=O)c1c(c2ccccc2)n(n(c1=O)c1ccccc1)C
| 0.009
| 8.045757
|
CNc1nc2ccc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2s1
| 0.987077
|
QDQICIGYHANNSTEQVDTIMEKNVTVTHAQDILEKTHNGKLCDLDGVKPLILRDCSVAGWLLGNPMCDEFINVPEWSYIVEKANPTNDLCYPGSFNDYEELKHLLSRINHFEKIQIIPKSSWSDHEASSGVSSACPYLGSPSFFRNVVWLIKKNSTYPTIKKSYNNTNQEDLLVLWGIHHPNDAAEQTRLYQNPTTYISIGTSTLNQRLVPKIATRSKVNGQSGRMEFFWTILKPNDAINFESNGNFIAPEYAYKIVKKGDSAIMKSELEYGNCNTKCQTPMGAINSSMPFHNIHPLTIGECPKYVKSNRLVLATGLRNS
|
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)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
| 60
| 4.221849
|
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](NC(C)=O)[C@H]3O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
| -1.46435
|
KTVHYLKDYQTPAYHILKTDLHFDINEPQTVVKSRLTVEPQRVGEPLVLDGSAKLLSVKINGAAADYVLEGETLTIAGVPSERFTVEVETEILPAENKSLMGLYASGGNLFTQCEPEGFRKITFYIDRPDVMSKFTTTIVADKKRYPVLLSNGNKIDGGEFSDGRHWVKWEDPFSKPSYLFALVAGDLAVTEDYFTTMSGRNVKIEFYTTEADKPKVGFAVESLKNAMKWDETRFGLEYDLDIFMVVAVGDFNMGAMENKGLNIFNTKFVLADSRTATDTDFEGIESVVGHEYFHNWTGNRVTCRDWFQLSLKEGLTVFRDQEFSGDRASRAVRRIENIRLLRQHQFPEDAGPTAHPVRPASYEEMNNFYTMTVYEKGAEVVRMYHTLLGEEGFQKGMKLYFQRHDGQAVTCDDFRAAMADANGINLDQFALWYSQAGTPVLEAEGRLKNNIFELTVKQTVPPTPDMTDKQPMMIPVKVGLLNRNGEAVAFDYQGKRATEAVLLLTEAEQTFLLEGVTEAVVPSLLRGFSAPVHLNYPYSDDDLLLLLAHDSDAFTRWEAAQTLYRRAVAANLATLSDGVELPKHEKLLAAVEKVISDDLLDNAFKALLLGVPSEAELWDGAENIDPLRYHQAREALLDTLAVHFLPKWHELNRQAAKQENQSYEYSPEAAGWRTLRNVCRAFVLRADPAHIETVAEKYGEMAQNMTHEWGILSAVNGNESDTRNRLLAQFADKFSDDALVMDKYFALVGSSRRSDTLQQVRTALQHPKFSLENPNKARSLIGSFSRNVPHFHAEDGSGYRFIADKVIEIDRFNPQVAARLVQAFNLCNKLEPHRKNLVKQALQRIRAQEGLSKDVGEIVGKILD
|
[NH3+]Cc1cccc(c1)C[C@@H](C(=O)O)C[P@@](=O)([C@H](CCc1ccccc1)[NH3+])O
| 0.012
| 7.920819
|
[NH3+]Cc1cccc(C[C@H](C[P@](=O)(O)[C@@H]([NH3+])CCc2ccccc2)C(=O)O)c1
| 0.906981
|
EMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPQVTVRANIAAITESDKFFIQGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTQQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
|
O[C@@H]([C@@H](NC(=O)c1cccc(c1)N(S(=O)(=O)C)c1ccccc1)Cc1ccccc1)C[NH2+][C@H](C(=O)NC1CCCCC1)C
| 0.015
| 7.823909
|
C[C@H]([NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
| 0.844854
|
MQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAEGGSAAVAQDHDSFEYHFHDTVAGGDWLCEQDVVDYFVHHCPTEMTQLELWGCPWSRRPDGSVNVRRFGGMKIERTWFAADKTGFHMLHTLFQTSLQFPQIQRFDEHFVLDILVDDGHVRGLVAMNMMEGTLVQIRANAVVMATGGAGRVYRYNTNGGIVTGDGMGMALSHGVPLRDMEFVQYHPTGLPGSGILMTEGCRGEGGILVNKNGYRYLQDYGMGPETPLGEPKNKYMELGPRDKVSQAFWHEWRKGNTISTPRGDVVYLDLRHLGEKKLHERLPFICELAKAYVGVDPVKEPIPVRPTAHYTMGGIETDQNCETRIKGLFAVGECSSVGLHGANRLGSNSLAELVVFGRLAGEQATERAATAGNGNEAAIEAQAAGVEQRLKDLVNQDGGENWAKIRDEMGLAMEEGCGIYRTPELMQKTIDKLAELQERFKRVRITDTSSVFNTDLLYTIELGHGLNVAECMAHSAMARKESRGAHQRLDEGCTERDDVNFLKHTLAFRDADGTTRLEYSDVKITTLPPA
|
Clc1ccc(cc1)[C@H](c1cc(cc(c1O)N(=O)=O)N(=O)=O)C
| 5.2
| 5.283997
|
C[C@H](c1ccc(Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
| -0.78343
|
TYQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCFRSLGFDVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIYGKDGVTPIKDLTAHFRGDRCKTLLEKPKLFFIQACRGTELDDGIQ
|
CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CO
| 1.3
| 5.886056
|
CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)N[C@H](C=O)CC(=O)O
| -0.397462
|
ENGPHRWDKLHKDFEVCKSGKSQSPINIEHYYHTQDKADLQFKYAASKAVFFTHHTLKASFEPTNHINYRGHDYVLDNVHFHAPMEFLINNKTRPLSAHFVHLVLAIGFEEGKENPNLDPILNFKEVALDAFLPKSINYYHFNGSLTAPPCTEGVAWFVIEEPLEVSAKQLAEIKKRMKNSPNQRPVQPDYNTVIIKSSAE
|
O=S(=O)(c1ccccc1)Nc1nnc(s1)S(=O)(=O)N
| 0.315
| 6.501689
|
NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1
| -0.002792
|
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTISLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKE
|
OC[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)CO)C)NS(=O)(=O)CCc1ccccc1
| 0.003
| 8.522879
|
C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)CCc1ccccc1)C(=O)N[C@H](CO)CCCNC(=N)N
| 1.292949
|
PVSEKQLAEVVANTVTPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDPVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ
|
O=CC1=CN=C(CS[C@H]1c1cn2c(n1)COCC2)C(=O)O
| 0.0062
| 8.207608
|
O=CC1=CN=C(C(=O)O)CS[C@H]1c1cn2c(n1)COCC2
| 1.090836
|
NTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
|
CC(CN(C(=O)c1cnc(nc1NCc1ccco1)C(C)(C)C)[C@H]1CCC[NH2+]C1)C
| 0.00058
| 9.236572
|
CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)[C@H]1CCC[NH2+]C1
| 1.750483
|
QALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELRKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDDDVVDADEYLI
|
OCCNC(=O)C1=Cc2c(ncnc2NCC1)Nc1ccc(c(c1)Cl)Oc1cccc2c1ccs2
| 0.036
| 7.443697
|
O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
| 0.601109
|
EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSA
|
O=C(COc1ccc(cc1)C)NCCC[NH+]1CCCCC1
| 57
| 4.244125
|
Cc1ccc(OCC(=O)NCCC[NH+]2CCCCC2)cc1
| -1.450069
|
DYKFWYTQPVPKINDEFNESVNEPFISDNKVEDVRKDEYKLPPGYSWYVCDVKDEKDRSEIYTLLTDNYVEDDDNIFRFNYSAEFLLWALTSPNYLKTWHIGVKYDASNKLIGFISAIPTDICIHKRTIKMAEVNFLCVHKTLRSKRLAPVLIKEITRRINLENIWQAIYTAGVYLPKPVSDARYYHRSINVKKLIEIGFSSLNSRLTMSRAIKLYRVEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQFNLYAVFTKEEIAHWFLPIENVIYTYVNEENGKIKDMISFYSLPSQILGNDKYSTLNAAYSFYNVTTTATFKQLMQDAILLAKRNNFDVFNALEVMQNKSVFEDLKFGEGDGSLKYYLYNWKCASFAPAHVGIVLL
|
COc1cccc(c1)COC(=O)c1sc2c(c1OC1CC[NH2+]CC1)cccc2
| 0.08
| 7.09691
|
COc1cccc(COC(=O)c2sc3ccccc3c2OC2CC[NH2+]CC2)c1
| 0.378791
|
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
OCCSc1c(F)c(NC2CCCCCCC2)c(c(c1F)F)S(=O)(=O)N
| 0.73
| 6.136677
|
NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
| -0.236794
|
IIDGAPCARGSHPWQVALLSGNQLHCGGVLVNERWVLTAAHCKMNEYTVHLGSDTLGDRRAQRIKASKSFRHPGYSTQTHVNDLMLVKLNSQARLSSMVKKVRLPSRCEPPGTTCTVSGWGTTTSPDVTFPSDLMCVDVKLISPQDCTKVYKDLLENSMLCAGIPDSKKNACNGDSGGPLVCRGTLQGLVSWGTFPCGQPNDPGVYTQVCKFTKWINDTMKKHR
|
COc1ccc(cc1C[C@@H]1CN/C(=N\N(C)C)/CN(C1=O)CC(=O)Nc1cccc(c1)S(=O)(=O)C)Cl
| 0.82
| 6.086186
|
COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(S(C)(=O)=O)c2)C1=O
| -0.269163
|
AYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIE
|
C=CC[N@@H+](Cc1ccc(cc1)c1ccc(cc1)C(=O)c1ccc(cc1)Br)C
| 0.029
| 7.537602
|
C=CC[N@H+](C)Cc1ccc(-c2ccc(C(=O)c3ccc(Br)cc3)cc2)cc1
| 0.661309
|
AKLVCYFTNWAQYRQGEARFLPKDLDPSLCTHLIYAFAGMTNHQLSTTEWNDETLYQEFNGLKKMNPKLKTLLAIGGWNFGTQKFTDMVATANNRQTFVNSAIRFLRKYSFDGLDLDWEYPGSQGSPAVDKERFTTLVQDLANAFQQEAQTSGKERLLLSAAVPAGQTYVDAGYEVDKIAQNLDFVNLMAYDFHGSWEKVTGHNSPLYKRQEESGAAASLNVDAAVQQWLQKGTPASKLILGMPTYGRSFTLASSSDTRVGAPATGSGTPGPFTKEGGMLAYYEVCSWKGATKQRIQDQKVPYIFRDNQWVGFDDVESFKTKVSYLKQKGLGGAMVWALDLDDFAGFSCNQGRYPLIQTLRQELS
|
CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)[C@@H](N(C1=O)C)Cc1ccccc1)C(=O)O)C(=O)O
| 4.5
| 5.346787
|
CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
| -0.743176
|
QVYFAVYTFKARNPNELSVSANQKLKILEFKDVTGNTEWWLAEVNGKKGYVPSNYIRKT
|
OC[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)CO)C)CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1[NH2+]CCC1)C)CC(C)C
| 46.5
| 4.332547
|
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
| -1.393384
|
KRQWALEDFEIGRPLGKGNVYLAREKNSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDSTRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKKVIHRDIKPENLLLGSAGELKIADFGWSVCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQDTYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS
|
N#Cc1cccc(c1)Cn1ncc(c1)NC(=O)c1[nH]nc2c1ccc(c2)C1=CN=NC1
| 0.072
| 7.142667
|
N#Cc1cccc(Cn2cc(NC(=O)c3[nH]nc4cc(C5=CN=NC5)ccc34)cn2)c1
| 0.408125
|
KLPPGWEKAMSRSSGRVYYFNHITNASQWERPSGEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
|
CC(=O)N[C@H](C[N@@H+]1CCC[C@H]1C(=O)NCCC1=C2C=CC=C[C@@H]2N=C1)COP(=O)(O)O
| 12
| 4.920819
|
CC(=O)N[C@@H](COP(=O)(O)O)C[N@@H+]1CCC[C@H]1C(=O)NCCC1=C2C=CC=C[C@@H]2N=C1
| -1.016255
|
VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPHIADLKKEIEILRNLYHENIVKYKGICTEGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
|
N#C[C@@H]1CCC[C@@H]1Nc1nc(nc2c1cc[nH]c2=O)C1=CN=NC1
| 0.002
| 8.69897
|
N#C[C@@H]1CCC[C@@H]1Nc1nc(C2=CN=NC2)nc2c(=O)[nH]ccc12
| 1.405838
|
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASF
|
C[C@H]1C[C@H]([NH3+])c2c(S1(=O)=O)sc(c2)S(=O)(=O)N
| 0.00152
| 8.818156
|
C[C@H]1C[C@H]([NH3+])c2cc(S(N)(=O)=O)sc2S1(=O)=O
| 1.482246
|
SKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLH
|
Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
| 0.00026
| 9.585027
|
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
| 1.97387
|
YDFATSVLFTEAELHTRMRGVAQRIADDYSNCNLKPLENPLVIVSVLKGSFVFTADMVRILGDFGVPTRVEFLIRGKHVLVLEDILDTALTLREVVDSLKKSEPASIKTLVAIDKPGGRKIPFTAEYVVADVPNVFVVGYGLDYDQSYREVRDVVILKPSVYETWGK
|
O=c1nc[nH]c2c1ncn2CCCCCP(=O)(O)O
| 15.8
| 4.801343
|
O=c1nc[nH]c2c1ncn2CCCCCP(=O)(O)O
| -1.092849
|
VFALGNNLGSTDGYLATHSQIATKTSKPLLETSQTVSVITREQIDDTASKTVQQAMRYTPGIFTGQVGASNRYDYVVMRGFADNSVDNIYLDGLKAMGDSGTFSSMQVDPYFLERIDVLKGPSSVLYGRSLPGGLVALTSKKPLYEDYRQITGSIGNMGQKEMGFDFSGPLDEEKRIAYRLIGLGKGSDTQFDHVKEERYAIAPTLAIDFSDDTTLTLQGYLQHDPNGGYHGGVPADGTLSHHNGRHISREFFDGEPSKDDFDRTQRMFGYQLEHRIDDVWSARQNFRYLDSDVDLSQVYAYGWSASEPNKLNRYFSGAREHLQAYIVDNMLQAEFATGAARHTLLTGLDYQRRRTVVDWRSGSASALDAFNPVYGDDAISYFPDDNHTRRLEQTGVYLQDLIDIDQWRFSLGLRQDWVSVTDKNRSTGSKADDDWEKFTGRIGALYLFDNGLAPYVSYSESFNPNAYSDASGTPLAPTEGKQWELGLKFQAPGSNSFYTASLFHITQENVASKEPQDNFYTSVGEVRSQGLELEAHTQLSDNLKLLGSYTYTDITYTKSLDGNQGHTPNQAPKHMASLWADYAFDAGPLSGLSIGGGARYVGETWADKENTLRVPDYTLVDARIGYDLGKLGLKGLDVSLNANNLLDKDYVASCYSLDFCYFGEKRNVTATVNYQF
|
[NH3+]CCCCC[NH2+]O[Fe]123(OCCCC(=O)NCCCCC[NH2+]O1)O/C=C\CC(=O)NCCCCC[N@](O3)[C@@H](O2)C
| 0.21
| 6.677781
|
C[C@@H]1O[Fe]23(O[NH2+]CCCCC[NH3+])(O/C=C\CC(=O)NCCCCC[N@]1O2)OCCCC(=O)NCCCCC[NH2+]O3
| 0.110096
|
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
CC(CN(S(=O)(=O)c1ccc(cc1)[C@@H](O)C)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C
| 0.000048
| 10.318759
|
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc([C@H](C)O)cc1
| 2.44425
|
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL
|
CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)F)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CCCNC(=N)N)C
| 0.53
| 6.275724
|
CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
| -0.147654
|
SKAELQSEERKRIDELIESGKEEGMKIDLIDGKGRGVIATKQFSRGDFVVEYHGDLIEITDAKKREALYAQDPSTGCYMYYFQYLSKTYCVDATRETNRLGRLINHSKSGNCQTKLHDIDGVPHLILIASRDIAAGEELLYDY
|
[NH3+]CCOc1cc2nc(nc(c2cc1OC)NCCCCC[NH+]1CCCC1)N1CCCC1
| 1.3
| 5.886056
|
COc1cc2c(NCCCCC[NH+]3CCCC3)nc(N3CCCC3)nc2cc1OCC[NH3+]
| -0.397462
|
SEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNPGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFRFFLETLFYEYMTDERFKSTDKNVEYIKHLGVYINNADTYKEEVEKARVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMIDLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVSKNSYRPGDIITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIATLTGAMLYSLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRATLNSKYADINQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKARKPKGFGVRLLTEFVLND
|
ONC(=O)[C@@H](c1ccc(cc1)n1cccn1)NC(=O)c1ccc(cc1)N
| 0.011
| 7.958607
|
Nc1ccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)cc1
| 0.931207
|
VEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVFALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIRTTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITDGVDKDGNPCKVSLESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRAVEKGLPDLSVSRARATLHNWAIPVPGNPDHVYVWLDALTNYLTGSRLRVDESGKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLPKKIVAHGWWTKDRKKISKSLGNVFDPVEKAEEFGYDALKYFLLRESGFSDDGDYSDKNMIARLNGELADTLGNLVMRCTSAKINVNGEWPSPAAYTEEDESLIQLIKDLPGTADHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPWKLVKTDPERLRTVLYITLEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHRKGIENFEFGAVPPGTRLGPAVEGEVLFSKRSTE
|
O=C(Nc1ccccc1O)NCCC[NH2+]Cc1cc(Cl)cc(c1)Cl
| 0.039
| 7.408936
|
O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccccc1O
| 0.578824
|
GPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSREEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSL
|
CSCC[C@@H](C(=O)N[C@H]1CCC(=O)NCCCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)N)CCC(=O)N)CCCNC(=N)N)CCCNC(=N)N)Cc1ccccc1)Cc1ccc(cc1)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC1=NC=NC1)CC(C)C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH2+][C@@H](CCC(=O)O)O)Cc1ccccc1)CC(=O)N
| 1,000
| 3
|
CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)[NH2+][C@H](O)CCC(=O)O)C(=O)N[C@H]1CCC(=O)NCCCCCNC(=O)CC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=NC=NC2)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
| -2.247652
|
MPDARAYWVTSDLIAWNVGELEQSVCLYASRAAAMSLSGIQGYDSKVELQPESAGLPETVTQKFPFISSYRAFRVPSSVDVASLVKCQLVVASFDVTGLQLPGVLDDMFAYTGPLGAVFSEDSVSLHLWAPTAQGVSVCFFDGPAGPALETVQLKESNGVWSVTGPREWENRYYLYEVDVYHPTKAQVLKCLAGDPYARSLSANGARTWLVDINNETLKPASWDELADEKPKLDSFSDITIYELHIRDFSAHDGTVDSDSRGGFRAFAYQASAGMEHLRKLSDAGLTHVHLLPSFHFAGVDDIKSNWKFVDECELATFPPGSDMQQAAVVAIQEEDPYNWGYNPVLWGVPKGSYASDPDGPSRIIEYRQMVQALNRIGLRVVMDVVYNHLDSSGPCGISSVLDKIVPGYYVRRDTNGQIENSAAMNNTASEHFMVDRLIVDDLLNWAVNYKVDGFRFDLMGHIMKRTMMRAKSALQSLTTDAHGVDGSKIYLYGEGWDFAEVARNQRGINGSQLNMSGTGIGSFNDRIRDAINGGNPFGNPLQQGFNTGLFLEPNGFYQGNEADTRRSLATYADQIQIGLAGNLRDYVLISHTGEAKKGSEIHTFDGLPVGYTASPIETINYVSAHDNETLFDVISVKTPMILSVDERCRINHLASSMMALSQGIPFFHAGDEILRSKSIDRDSYNSGDWFNKLDFTYETNNWGVGLPPSEKNEDNWPLMKPRLENPSFKPAKGHILAALDSFVDILKIRYSSPLFRLSTANDIKQRVRFHNTGPSLVPGVIVMGIEDARGESPEMAQLDTNFSYVVTVFNVCPHEVSMDIPALASMGFELHPVQVNSSDTLVRKSAYEAATGRFTVPGRTVSVFVEPRC
|
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CS[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO
| 0.46
| 6.337242
|
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](SC[C@H]3O[C@@H]4O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@@H]%10[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@H]4O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
| -0.108216
|
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQ
|
Nc1ncccc1OCc1cccc2c1cccc2
| 44
| 4.356547
|
Nc1ncccc1OCc1cccc2ccccc12
| -1.377998
|
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK
|
O=Cc1c(C)n(c(c1c1nnc2n1ncc1c2c(C[NH+]2C=C3C(=C(N([C@@H]3C)C)C)C(=N2)Cl)n(c1C)C)C)C
| 115
| 3.939302
|
CC1=C2C(=C[NH+](Cc3c4c(cnn5c(-c6c(C=O)c(C)n(C)c6C)nnc45)c(C)n3C)N=C2Cl)[C@@H](C)N1C
| -1.645485
|
PLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP
|
Cc1cc(/C=C/c2ccccc2)cc(c1O)C
| 3.08
| 5.511449
|
Cc1cc(/C=C/c2ccccc2)cc(C)c1O
| -0.637615
|
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG
|
CC[C@H](N(C(=O)[C@H](NS(=O)(=O)Cc1ccccc1)Cc1ccccc1)C)C(=O)NCc1ccc(cc1)C(=N)N
| 0.007
| 8.154902
|
CC[C@@H](C(=O)NCc1ccc(C(=N)N)cc1)N(C)C(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1
| 1.057047
|
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSKDEVYLNLVLEYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPH
|
CC[C@]1(c2ccccc2)C2=CN=N[C@@H]2N=C2[C@H]1C(=O)CC(C2)(C)C
| 0.11
| 6.958607
|
CC[C@]1(c2ccccc2)C2=CN=N[C@@H]2N=C2CC(C)(C)CC(=O)[C@H]21
| 0.290128
|
KKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG
|
CCOc1ccc(cc1c1cccc(c1)N1CCCC(C1)(F)F)C(=O)C
| 2.2
| 5.657578
|
CCOc1ccc(C(C)=O)cc1-c1cccc(N2CCCC(F)(F)C2)c1
| -0.543935
|
PEFLGEEDIPREPRRIVIHRGSTGLGFNIVGGEDGEGIFISFILAGGPADLSGELRKGDQILSVNGVDLRNASAEQAAIALKNAGQTVTIIAQYKPEEYSRFEANSRVDSSGRIVTD
|
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](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])C)CCC(=O)N
| 26.9
| 4.570248
|
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)[C@@H](C)O)C(=O)O
| -1.240999
|
ANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECG
|
OC(=O)[C@H](Cn1oc(=O)[nH]c1=O)[NH3+]
| 0.02
| 7.69897
|
[NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O
| 0.764759
|
IVSRDIARGYERIPIPCVNAVDSEPCPSNYKYVSQNCVTSPMNIDRNITHLQYCVCIDDCSSSNCMCGQLSMRCWYDKDGRLLPEFNMAEPPLIFECNHACSCWRNCRNRVVQNGLRARLQLYRTRDMGWGVRSLQDIPPGTFVCEYVGELISDSEADVREEDSYLFDLDGEVYCIDARFYGNVSRFINHHCEPNLVPVRVFMAHQDLRFPRIAFFSTRLIEAGEQLGFDYGERFWDIKGKLFSCRCGSPKCRHS
|
[NH3+]CCCCCOc1cc2nc(NCCC[NH+](C)C)nc(c2cc1OC)N[C@@H]1CC[N@H+](CC1)CCCCC[NH3+]
| 0.136
| 6.866461
|
COc1cc2c(NC3CC[NH+](CCCCC[NH3+])CC3)nc(NCCC[NH+](C)C)nc2cc1OCCCCC[NH3+]
| 0.231055
|
SRAEDYEVLYTIGTGRCQKIRRKSDGKILVWKELDYGSMTEAEKQMLVSEVNLLRELKHPNIVRYYDRIIDRTNTTLYIVMEYCEGGDLASVITKGTKERQYLDEEFVLRVMTQLTLALKECHRRSRDLKPANVFLDGKQNVKLGDFFVGTPYYMSPEQMNRSYNEKSDIWSLGCLLYELCALMPPFTAFSQKELAGKIREGKFRRIPYRYSDELNEIITRMLNLKDYHRPSVEEILENPLILEHHHHHH
|
COc1cc(cc(c1OC)OC)c1cnc(c(n1)N1CCC(CC1)C(=O)O)N
| 0.87
| 6.060481
|
COc1cc(-c2cnc(N)c(N3CCC(C(=O)O)CC3)n2)cc(OC)c1OC
| -0.285642
|
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV
|
O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
| 650
| 3.187087
|
O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -2.127714
|
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVESQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
|
N=C(NC(=O)Cn1ccc2c1cccc2)NCc1cc(Cl)c(c(c1)Cl)NC(=O)C
| 1.01
| 5.995678
|
CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccccc32)cc1Cl
| -0.327185
|
LGKFSQTCYNSAIQGSVLTSTCERTNGGYNTSSIDLNSVIENVDGSLKWQPSNFIETCRNTQLAGSSELAAECKTRAQQFVSTKINLDDHIANIDGTLKYE
|
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H]([C@@H]([C@@H]4O[C@H]4O[C@H](CO)[C@H]([C@@H]([C@@H]4O)O)O)O)O)[C@H]([C@@H]([C@@H]3O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)O)O[C@H]([C@H]2O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)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)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O
| 0.013
| 7.886056
|
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O
| 0.884696
|
DILLTQSPVILSVSPGERVSFSCRASQSIGTNIHWYQQRTNGSPRLLIKYASESISGIPSRFSGSGSGTDFTLSINSVESEDIADYYCQQNNNWPTTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRG
|
[NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)O)[NH3+])CCC(=O)N)Cc1ccccc1)CC(=O)O)[C@H](O)C
| 0.43
| 6.366531
|
CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCC[NH3+])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]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O
| -0.089439
|
MDALIMATRMGGVEKPLIKLCGRCLIDYVVSPLLKSKVNNIFIATSPNTPKTKEYINSAYKDYKNIVVIEDLNECIGYFSEPFLVVSSDLINLKSKIINSIVDYFYCIKAKTPEALAVMIPKEKYPNPSIDFNGLVPADINVVSPKHGYQKEEIMVIDELIFNINTKDDLKLAEMLL
|
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O
| 0.4
| 6.39794
|
N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1
| -0.069304
|
VGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVATATWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVT
|
COc1ccc(cc1)S(=O)(=O)N(c1ncc(c2c1cccc2)N(S(=O)(=O)c1ccc(cc1)OC)CC(F)(F)F)CC(=O)O
| 0.073
| 7.136677
|
COc1ccc(S(=O)(=O)N(CC(F)(F)F)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
| 0.404285
|
TSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE
|
OC[C@@H]1CCN(CC1)c1ncccc1Oc1ccc(cc1)NC1=N[C@@H]2C(=N1)C=CC=C2
| 0.000097
| 10.013228
|
OCC1CCN(c2ncccc2Oc2ccc(NC3=N[C@H]4C=CC=CC4=N3)cc2)CC1
| 2.248381
|
VTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEEQE
|
OC(=O)c1cnc2c(c1Nc1ccccc1C(C)(C)C)ccc(c2)c1c(C)noc1C
| 0.79
| 6.102373
|
Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2c1
| -0.258786
|
GSHMMRKRARIIYNPTSGKEQFKRELPDALIKLEKAGYETSAYATEKIGDATLEAERAMHENYDVLIAAGGDGTLNEVVNGIAEKPNRPKLGVIPMGTVNDFGRALHIPNDIMGALDVIIEGHSTKVDIGKMNNRYFINLAAGGQLTQGPFAYYIKGFEMLPQMKAVDLRIEYDGNVFQGEALLFFLGLTNSMAGFEKLVPDAKLDDGYFTLIIVEKSNLAELGHIMTLASRGEHTKHPKVIYEKAKAINISSFTDLQLNVDGEYGGKLPANFLNLERHIDVFAPNDIVNEELINNDHVDDNL
|
O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 219
| 3.659556
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.824824
|
PTDDIKIKEVKELLPPIAHLYELPISKEASGLVHRTRQEISDLVHGRDKRLLVIIGPCSIHDPKAALEYAERLLKLRKQYENELLIVMRVYFEKPRTTVGWKGLINDPHLDGTFDINFGLRQARSLLLSLNNMGMPASTEFLDMITPQYYADLISWGAIGARTTESQVHRELASGLSCPVGFKNGTDGNLKIAIDAIGAASHSHHFLGVTKAGHSAIVHTGGNPDCHVILRGGKEPNYDAEHVSEAAEQLRAAGVTDKLMIDCSHANSRKDYTRQMEVAQDIAAQLEQDGGNIMGVMVESHLVEGRQDKPEVYGKSITDACIGWGATEELLALLAGANKKRMARA
|
OC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]
| 22
| 4.657578
|
[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)O
| -1.185014
|
YDTRTLWTTPDTSPNCTIAQDKDSKLTLVLTKCGSQILANVSLIVVAGKYHIINNKTNPKIKSFTIKLLFNKNGVLLDNSNLGKAYWNFRSGNSNVSTAYEKAIGFMPNLVAYPKPSNSKKYARDIVYGTIYLGGKPDQPAVIKTTFNQETGCEYSITFNFSWSKTYENVEFETTSFTFSYIAQE
|
OC[C@H]([C@H]([C@@H]1O[C@@](C[C@@H]([C@H]1NC(=O)C)O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@@H]([C@@H]1O)CO)C(=O)O)O)O
| 5,000
| 2.30103
|
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]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
| -2.695747
|
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
N=C1S[C@@H](C[C@@](N1)(C)c1ccc(cc1F)F)c1c(C)noc1C
| 0.15
| 6.823909
|
Cc1noc(C)c1[C@@H]1C[C@@](C)(c2ccc(F)cc2F)NC(=N)S1
| 0.203776
|
EIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREARHAFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASAAVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
|
OCc1c(cccc1n1ccc2c(c1=O)c(F)cc(c2)N(C)C)c1cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c(=O)n(c1)C
| 0.04
| 7.39794
|
CN(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(C(=O)N6CCOCC6)cn5)c(=O)n(C)c4)c3CO)ccc2c1
| 0.571775
|
VTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQRPHFPQFDYSA
|
CCc1cnc2-c1c(nc[nH]2)N1CC[C@](C1)([NH3+])CNC(=O)c1ccc(cc1F)F
| 0.0005
| 9.30103
|
CCc1cnc2[nH]cnc(N3CC[C@]([NH3+])(CNC(=O)c4ccc(F)cc4F)C3)c1-2
| 1.791806
|
DIVMTQSHKFMSTSVGDRVSITCKASQVGTALAWYQQKPGQSPKLLIYWASTRHTGVPDRFTGSGSGTDFTLTISNVQSEDLSDYFCQQYSSYPTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSETDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNR
|
OC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CCC(=O)N)CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]1CCC[NH2+]1
| 0.02
| 7.69897
|
NC(=O)CC[C@H](NC(=O)CNC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N1CCC[C@H]1C(=O)O
| 0.764759
|
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIW
|
CC(=O)Nc1cccc(c1)N(C(=O)c1ccc(cc1)Cl)[C@H](C(=O)NC1CCCCC1)C1CCCCC1
| 6.28
| 5.20204
|
CC(=O)Nc1cccc(N(C(=O)c2ccc(Cl)cc2)[C@H](C(=O)NC2CCCCC2)C2CCCCC2)c1
| -0.83597
|
SRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP
|
CC[C@@H]([C@@H](C(=O)O)[NH2+][C@@H]([C@@H]1CCCN1C(=O)[C@H]([C@H](CC)C)[NH3+])O)C
| 3.8
| 5.420217
|
CC[C@H](C)[C@H]([NH3+])C(=O)N1CCC[C@H]1[C@@H](O)[NH2+][C@H](C(=O)O)[C@@H](C)CC
| -0.696102
|
NYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV
|
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[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)O)[NH3+])C)C)C)CC1=NC=NC1)Cc1ccccc1)CCC(=O)O)CCC(=O)N)CC1=NC=NC1)CC1=NC=NC1
| 0.436
| 6.360514
|
CSCC[C@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
| -0.093297
|
DLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKFLASKKFVHRDLAARNCMLDEKFTVKVADFGNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATYVNVK
|
Fc1ccc(cc1)n1cccc(c1=O)C(=O)Nc1ccc(c(c1)F)Oc1ccnc2=NCC=c12
| 0.0018
| 8.744727
|
O=C(Nc1ccc(Oc2ccnc3c2=CCN=3)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
| 1.435172
|
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHKSFITGFTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTSGTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL
|
CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O
| 3.3
| 5.481486
|
CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O
| -0.656823
|
SGSGEPREEAGALGPAWDESQLRSYSFPTRPIPRLSQSDPRAEELIENEEPVVLTDTNLVYPALKWDLEYLQENIGNGDFSVYSASTHKFLYYDEKKMANFQNFKPRSNREEMKFHEFVEKLQDIQQRGGEERLYLQQTLNDTVGRKIVMDFLGFNWNWINKQQGKRGWGQLTSNLLLIGMEGNVTPAHYDEQQNFFAQIKGYKRCILFPPDQFECLYPYPVHHPCDRQSQVDFDNPDYERFPNFQNVVGYETVVGPGDVLYIPMYWWHHIESLLNGGITITVNFWYKGAPTPKRIEYPLKAHQKVAIMRNIEKMLGEALGNPQEVGPLLNTMIKGRYN
|
O=C(N[NH+](C)C)CCC(=O)O
| 100
| 4
|
C[NH+](C)NC(=O)CCC(=O)O
| -1.606573
|
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
|
CCS(=O)(=O)N[C@@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCC(=O)N)Cc1c[nH]c2c1cccc2
| 0.062
| 7.207608
|
CCS(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
| 0.449757
|
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT
|
Cc1cc(CNC(=O)c2cc3c(n2Cc2cccc(c2)C(=N)N)cccc3C)cc(c1)C
| 0.009
| 8.045757
|
Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc2cccc(C(=N)N)c2)c1
| 0.987077
|
AIPSGIDLSHIDADARPQDDLFGHVNGRWLAEHEIPADRATDGAFRSLFDRAETQVRDLIIQASQAGAAVGTDAQRIGDLYASFLDEEAVERAGVQPLHDELATIDSAADATELAAALGTLQRAGVGGGIGVYVDTDSKDSTRYLVHFTQSGIGLPDESYYRDEQHAAVLAAYPGHIARMFGLVYGGESRDHAKTADRIVALETKLADAHWDVVKRRDADLGYNLRTFAQLQTEGAGFDWVSWVTALGSAPDAMTELVVRQPDYLVTFASLWASVNVEDWKCWARWRLIRARAPWLTRALVAEDFEFYGRTLTGAQQLRDRWKRGVSLVENLMGDAVGKLYVQRHFAKSRIDTLVDNLQEAYRISISELDWMTPQTRQRALAKLNKFTAKVGYPIKWRDYSKLAIDRDDLYGNVQRGYAVNHDRELAKLFGPVDRDEWFMTPQTVNAYYNPGMNEIVFPAAILQPPFFDPQADEAANYGGIGAVIGHEIGHGFDDQGAKYDGDGNLVDWWTDDDRTEFAARTKALIEQYHAYTPRDLVDHPGPPHVQGAFTIGENIGDLGGLSIALLAYQLSLNGNPAPVIDGLTGMQRVFFGWAQIWRTKSRAAEAIRRLAVDPHSPPEFRCNGVVRNVDAFYQAFDVTEDDALFLDPQRRVRIWN
|
CC(C[C@@H](C(=O)N[C@H](C(=O)O)CC1=CN=C2[C@@H]1C=CC=C2)N[P@@](=O)(O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)C
| 0.035
| 7.455932
|
CC(C)C[C@H](N[P@](=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)O
| 0.608952
|
RIIVDPTTGKRYSRGKTLGKGGFAKCYEMTDLTNNKVYAAKIIPHSRVSKPHQREKIDKEIELHRILHHKHVVQFYHYFEDKENIYILLEYCSRRSMAHILKARKVLTEPEVRYYLRQIVSGLKYLHEQEILHRDLKLGNFFINESMELKVGDFGLAARLETPNYLSPEVLNKQGHGAESDIWALGCVMYTMLLGRPPFETTNLKETYRSIREARYTMPSSLLAPAKHLIASMLSKNPEDRPSLDDIIRHDFFTQGFTPDRLSSSCCHTVPDF
|
CC[C@H]1N(C2CCCC2)c2nc(ncc2N(C1=O)C)Nc1ccc(cc1OC)C(=O)N[C@@H]1CC[N@H+](CC1)C
| 0.0088
| 8.055517
|
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)nc2N1C1CCCC1
| 0.993334
|
PLVDMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
O=C(Nc1n[nH]c(c1)C1CC1)Cc1ccc2c(c1)cccc2
| 0.037
| 7.431798
|
O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)[nH]n1
| 0.593481
|
ADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRRCVSFGVNMGDYHLNHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQFKNFEQRGNEFARLAKELGSH
|
N#Cc1ccc(c(c1)F)COc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@H]1CC[C@H](C[C@H]1C(=O)O)C(=O)O
| 125
| 3.90309
|
N#Cc1ccc(COc2ccc3cc(S(=O)(=O)N[C@H]4CC[C@@H](C(=O)O)C[C@H]4C(=O)O)ccc3c2)c(F)c1
| -1.6687
|
LDSSNIPEHIAIIMDGNGRWAKKRKMPRIKGHYEGMQTIKKITRIASDIGVKYLTLYAFSTENWSRPESEVNYIMNLPVNFLKTFLPELIEKNVKVETIGFTDKLPKSTIEAINNAKEKTANNTGLKLIFAINYGGRAELVHSIKNMFDELHQQGLNSDIIDETYINNHLMTKDYPDPELLIRTSGEQRISNFLIWQVSYSEFIFNQKLWPDFDEDELIKCIKIYQSRQRRFGGLS
|
C[C@@H](CCCC(C)C)CCC/C(=C/CS[P@](=O)(OP(=O)(O)O)O)/C
| 1.9
| 5.721246
|
C/C(=C\CS[P@@](=O)(O)OP(=O)(O)O)CCC[C@@H](C)CCCC(C)C
| -0.503118
|
GMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDDSYRKQVVIDGETCLLDILDTAGQERDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHK
|
CC(=O)NCCNS(=O)(=O)C[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=N)[nH]c2=O)O
| 1.6
| 5.79588
|
CC(=O)NCCNS(=O)(=O)C[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(=N)[nH]c32)[C@H](O)[C@@H]1O
| -0.455272
|
GRQKARGAATRARQKQRASLETMDKAVQRFRLQNPDLDSEALLTLPLLQLVQKLQSGELSPEAVFFTYLGKAWEVNKGTNCVTSYLTDCETQLSQAPRQGLLYGVPVSLKECFSYKGHDSTLGLSLNEGMPSESDCVVVQVLKLQGAVPFVHTNVPQSMFSYDCSNPLFGQTMNPWKSSKSPGGSSGGEGALIGSGGSPLGLGTDIGGSIRFPSAFCGICGLKPTGNRLSKSGLKGCVYGQTAVQLSLGPMARDVESLALCLKALLCEHLFTLDPTVPPLPFREEVYRSSRPLRVGYYETDNYTMPSPAMRRALIETKQRLEAAGHTLIPFLPNNIPYALEVLSTGGLFSDGGRSFLQNFKGDFVDPCLGDLILILRLPSWFKRLLSLLLKPLFPRLAAFLNNMRPRSAEKLWKLQHEIEMYRQSVIAQWKAMNLDVLLTPMLGPALDLNTPGRATGAVSYTMLYNCLDFPAGVVPVTTVTAEDDAQMELYKGYFGDIWDIILKKAMKNSVGLPVAVQCVALPWQEELCLRFMREVEQLMTPQKQ
|
O[C@H](c1nnc(o1)c1ccccn1)CCCCCCc1ccccc1
| 0.00029
| 9.537602
|
O[C@@H](CCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
| 1.943467
|
PIELLPETPSQTAGPYVHIGLALEAAGNPTRDQEIWNRLAKPDAPGEHILLLGQVYDGNGHLVRDSFLEVWQADANGEYQDAYNLENAFNSFGRTATTFDAGEWTLHTVKPGVVNNAAGVPMAPHINISLFARGINIHLHTRLYFDDEAQANAKCPVLNLIEQPQRRETLIAKRCEVDGKTAYRFDIRIQGEGETVFFDF
|
Fc1ccc(c(c1)O)O
| 75
| 4.124939
|
Oc1ccc(F)cc1O
| -1.526477
|
VVGGEDAKPGQFPWQVVLNGKVDAFCGGSIVNEKWIVTAAHCVETGVKITVVAGEHNIEETEHTEQKRNVIRIIPHHNYNAAINKYNHDIALLELDEPLVLNSYVTPICIADKEYTNIFLKFGSGYVSGWGRVFHKGRSALVLQYLRVPLVDRATCLRSTKFTIYNNMFCAGFHEGGRDSCQGDSGGPHVTEVEGTSFLTGIISWGEECAMKGKYGIYTKVSRYVNWIKEKTKLT
|
COc1cc(ccc1OC)c1ccc2c(c1)cc(s2)C(=N)N
| 5.9
| 5.229148
|
COc1ccc(-c2ccc3sc(C(=N)N)cc3c2)cc1OC
| -0.818592
|
GDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGVGYSLFLVAAHQFGHALGLDHSSVPEALMYPMYRFTEGPPLHKDDVNGIRHLYG
|
COc1ccc(cc1)c1ccc(cc1)Sc1ccccc1[C@@H](C(=O)O)CCC(=O)O
| 2.96
| 5.528708
|
COc1ccc(-c2ccc(Sc3ccccc3[C@H](CCC(=O)O)C(=O)O)cc2)cc1
| -0.62655
|
PPQPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSPARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
|
[NH3+]CCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1cn(c2c1cccc2)C
| 1
| 6
|
Cn1cc(C2=C(c3cn(CCC[NH3+])c4ccccc34)C(=O)NC2=O)c2ccccc21
| -0.324415
|
SLTTTEVVMENVTAFWEEGGTPVLKDINFKIERGQLLAVAGSTGAGKTSLLMMIMGELEPSEGKIKHSGRISFCSQFSWIMPGTIKENIIFGVSYDEYRYRSVIKACQLEEDISKFAEKDNIVLGEGGITLSGGQRARISLARAVYKDADLYLLDSPFGYLDVLTEKEIFESCVCKLMANKTRILVTSKMEHLKKADKILILHEGSSYFYGTFSELQNLDFSSKLM
|
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
| 0.84
| 6.075721
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -0.275872
|
TYMNNTEAICDAKGFAPFSKDNGIRIGSRGHIFVIREPFVSCSPIECRTFFLTQGSLLNDKHSNGTVKDRSPFRTLMSVEVGQSPNVYQARFEAVAWSATACHDGKKWMTVGVTGPDSKAVAVIHYGGVPTDVVNSWAGDILRTQESSCTCIQGDCYWVMTDGPANRQAQYRIYKANQGRIIGQTDISFNGGHIEECSCYPNDGKVECVCRDNWTGTNRPVLVISPDLSYRVGYLCAGIPSDTPRGEDTQFTGSCTSPMGNQGYGVKGFGFRQGTDVWMGRTISRTSRSGFEILRIKNGWTQTSKEQIRKQVVVDNLNWSGYSGSFTLPVELSGKDCLVPCFWVEMIRGKPEEKTIWTSSSSIVMCGVDYEVADWSWHDGAILPFDID
|
CCC(O[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)CC
| 0.32
| 6.49485
|
CCC(CC)O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
| -0.007177
|
TVFRQENVDDYYDTGEELGSGQFAVVKKCREKSTGLQYAAKFIKKRRTKSSRRGVSREDIEREVSILKEIQHPNVITLHEVYENKTDVILILELVAGGELFDFLAEKSLTEEEATEFLKQILNGVYYLHSLQIAHFDLKPENIMLLDRNVPKPRIKIIDFGLAHKIDFGNEFKNIFGTPEFVAPEIVNYEPLGLEADMWSIGVITYILLSGASPFLGDTKQETLANVSAVNYEFEDEYFSNTSALAKDFIRRLLVKDPKKRMTIQDSLQHPWIKP
|
Oc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)O)O
| 280
| 3.552842
|
O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12
| -1.893236
|
SENDVIELDDVANLMFYGEGEVGDNHQKFMLIFDTGSANLWVPSKKCNSIGCSTKHLYDSSKSKSYEKDGTKVEITYGSGTVRGFFSKDLVTLGYLSLPYKFIEVTDTDDLEPLYTAAEFDGILGLGWKDLSIGSIDPIVVELKNQNKIDQALFTFYLPVHDKHSGYLTIGGIEEKFYEGELTYEKLNHDLFWQVDLDVNFGKTSMEKANVIVDSGTSTITAPTSFINKFFKDLNVIKVPFLPFYITTCNNKDMPTLEFKSANNTYTLEPEYYMEPLLDIDDTLCMLYILPVDIDKNTFILGDPFMRKYFTVFDYDKESIGFAVAKN
|
O[C@H](C(=O)N1CSC([C@H]1C(=O)NCc1ccccc1C)(C)C)[C@@H](NC(=O)c1cccc(c1C)O)Cc1ccccc1
| 0.11
| 6.958607
|
Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C
| 0.290128
|
DVLDEQLAGLAKAHPSLTLHQDPVYVTRADAPVAGKVALLSGGGSGHEPMHCGYIGQGMLSGACPGEIFTSPTPDKIFECAMQVDGGEGVLLIIKNYTGDILNFETATELLHDSGVKVTTVVIDDDVAVKDSLYTAGRRGVANTVLIEKLVGAAAERGDSLDACAELGRKLNNQGHSIGIALGACLADNEMEFGVGIHGEPGIDRRPFSSLDQTVDEMFDTLLVNGSYHRTLRFWDYQQGSWQEEQQTKQPLQSGDRVIALVNNLGATPLSELYGVYNRLTTRCQQAGLTIERNLIGAYCTSLDMTGFSITLLKVDDETLALWDAPVHTPALNWGK
|
O=C[C@H](COP(=O)(O)O)O
| 780
| 3.107905
|
O=C[C@@H](O)COP(=O)(O)O
| -2.178476
|
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE
|
O=C(Nc1cc(cc(c1)c1csc(=O)[nH]1)NS(=O)(=O)c1cccs1)CCC1CCCCC1
| 2.2
| 5.657578
|
O=C(CCC1CCCCC1)Nc1cc(NS(=O)(=O)c2cccs2)cc(-c2csc(=O)[nH]2)c1
| -0.543935
|
RHGVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGKFIDGEMIEGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLPDPYESERVYVAESLISSAGEGLFSKVAVGPNTVMSFANGVRITHQEVDSRDWALNGNTLSLDEETVIDVPEPYNHVSKYCASLGHKANHSFTPNCIYDMFVHPRFGPIKCIRTLRAVEADEELTVAYGYDHSPGPEAPEWYQVELKAFQATQ
|
[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)O)Cc1ccc(cc1)O)C)CCCNC(=N)N)CC(=O)O)CCCC[N+](C)(C)C)CO)NC(=O)[C@@H](NC(=O)C)CO
| 11
| 4.958607
|
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
| -0.99203
|
NIITVTLNMERHHFLGISIVGQSNDRGDGGIYIGSIMKGGAVAADGRIEPGDMLLQVNDVNFENMSNDDAVRVLREIVSQTGPISLTVAK
|
OC(=O)CC1=C(C)[C@H](c2c1cc(F)cc2)Cc1ccc(cc1)[S@](=O)C
| 10.7
| 4.970616
|
CC1=C(CC(=O)O)c2cc(F)ccc2[C@@H]1Cc1ccc([S@@](C)=O)cc1
| -0.984331
|
GIAREDVVLNRILGEGFFGEVYEGVYTNHKGEKINVAVKTCKKDCTLDNKEKFMSEAVIMKNLDHPHIVKLIGIIEEEPTWIIMELYPYGELGHYLERNKNSLKVLTLVLYSLQICKAMAYLESINCVHRDIAVRNILVASPECVKLGDFGLSRTRLPIKWMSPESINFRRFTTASDVWMFAVCMWEILSFGKQPFFWLENKDVIGVLEKGDRLPKPDLCPPVLYTLMTRCWDYDPSDRPRFTELVCSLSDVYQMEKDIAM
|
O=C1Nc2c(C1)cc(cc2)Nc1ncc(c(n1)NCc1ccccc1N(S(=O)(=O)C)C)C(F)(F)F
| 0.011
| 7.958607
|
CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
| 0.931207
|
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY
|
CCO[C@H](C(=O)O)Cc1ccc(cc1C)OCc1csc(n1)c1ccc(cc1)Cl
| 0.74
| 6.130768
|
CCO[C@@H](Cc1ccc(OCc2csc(-c3ccc(Cl)cc3)n2)cc1C)C(=O)O
| -0.240582
|
GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNEEGSEEKGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT
|
OC[C@@H](C(=O)N1CCC[C@H]1CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CC1=NC=NC1)COP(=O)(O)O
| 61.200001
| 4.213249
|
C[C@H]([NH3+])C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1CC(=O)O
| -1.469864
|
AGTSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWI
|
Nc1cc(Cl)nc(n1)N
| 410
| 3.387216
|
Nc1cc(Cl)nc(N)n1
| -1.999416
|
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
Fc1ccc(c(c1)F)CNC(=O)c1ccc(cc1)S(=O)(=O)N
| 0.0033
| 8.481486
|
NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2F)cc1
| 1.266413
|
SPGVVISDDEPGYDLDLFAIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVAVISETGKAKYK
|
OC[C@H](Cn1cnc2c1nc[nH]c2=O)OCCP(=O)(O)O
| 0.5
| 6.30103
|
O=c1[nH]cnc2c1ncn2C[C@@H](CO)OCCP(=O)(O)O
| -0.131431
|
MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV
|
Oc1ccc(cc1)C1(OC(=O)c2c3c1ccc(c3ccc2)N(=O)=O)c1ccc(cc1)O
| 1
| 6
|
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc([N+](=O)[O-])c3cccc1c23
| -0.324415
|
Subsets and Splits
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