seq stringlengths 9 1.02k | smiles stringlengths 1 1.98k | affinity_uM float64 0 1M | neg_log10_affinity_M float64 0 15 | smiles_can stringlengths 1 2.02k | affinity float64 -4.17 5.45 | seq_len int64 9 1.02k | cluster int64 0 1.84M | __index_level_0__ int64 0 1.84M |
|---|---|---|---|---|---|---|---|---|
PSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTAL... | O=CC[C@@H](N1c2cc(C)c(cc2N(c2c1c(O)nc(n2)O)C[C@@H]([C@@H]([C@@H](CO[P@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O)O)O)C)c1ccccc1 | 284 | 3.546682 | Cc1cc2c(cc1C)N([C@H](CC=O)c1ccccc1)c1c(O)nc(O)nc1N2C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | -1.897186 | 666 | 188,138 | 246 |
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | [NH3+]CCC[C@@H](C(=O)O)NC(=O)[C@@H](N[P@](=O)(CNC(=O)OCc1ccccc1)O)CC(C)C | 0.87 | 6.060481 | CC(C)C[C@H](N[P@@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC[NH3+])C(=O)O | -0.285642 | 316 | 754,298 | 247 |
MSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMAEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEECDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCLLYYVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNHPIARAEMPNQLRKQLEA... | Nc1ccc(cn1)c1nc2cc(sc2c(n1)N1CCOCC1)C[NH+]1CCN(CC1)S(=O)(=O)C | 0.033 | 7.481486 | CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4ccc(N)nc4)nc(N4CCOCC4)c3s2)CC1 | 0.625334 | 841 | 1,825,780 | 248 |
SLYRVLILNDDYTPMEFVVYVLERFFNKSREDATRIMLHVHQNGVGVCGVYTYEVAETKVAQVIDSARRHQHPLQCTMEKD | CC(C[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])C | 0.15 | 6.823909 | CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O | 0.203776 | 81 | 1,834,526 | 249 |
EPARVRCSHLLVKHSQSRRPSSWRQEQITRTQEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE | OC(=O)CCC1=NC2=CC=CCC2=N1 | 740 | 3.130768 | O=C(O)CCC1=NC2=CC=CCC2=N1 | -2.163819 | 113 | 1,827,030 | 251 |
DRVKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGWVEWLQYSFPLQLEPSARGNRALLVNVKFEGSEESFTFQVSTKDMPLALMACALRKKATVFRQPLVEQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNPASLWSLEQPFSIELIEGRKVNADERMKLVVQAGLFHGNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYLPEV... | O=Cc1cc(cnc1OC)c1cc(c2ncc(o2)C[N@@H+]2CC[N@H+](CC2)C(C)C)c2c(c1)[nH]nc2 | 0.00794 | 8.10018 | COc1ncc(-c2cc(-c3ncc(C[NH+]4CC[NH+](C(C)C)CC4)o3)c3cn[nH]c3c2)cc1C=O | 1.021966 | 862 | 1,825,791 | 252 |
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | CCC(C(=O)N[C@H](C(=O)NC1(CCCC1)C(=O)NC(c1ccccc1)c1ccccc1)CCCNC(=N)N)(NC(=O)C(C)C)CC | 0.001 | 9 | CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1 | 1.598822 | 304 | 671,103 | 253 |
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHVSFITGFTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTSGTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL | OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)O | 820 | 3.086186 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | -2.1924 | 133 | 1,728,909 | 254 |
EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | CC(=O)NCCc1cccc(c1)c1cccc(c1)C(=O)O | 170 | 3.769551 | CC(=O)NCCc1cccc(-c2cccc(C(=O)O)c2)c1 | -1.754309 | 242 | 730,599 | 255 |
TYQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCFRSLGFDVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIYGKDGVTPIKDLTAHFRGDRCKTLLEKPKLFFIQACRGTELDDGIQ | CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CCC(=O)N | 0.00094 | 9.026872 | CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N[C@H](C=O)CC(=O)O | 1.616049 | 140 | 19,220 | 256 |
VQAVQHVVIGPCVYHGTLIHCAVKSVSQFLTEGIIMKDFSHPNVLSLLGICGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKFLASKKFVHRDLAARNCMLDEKFTVKVADFGLARLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATY | O=C(Nc1nc2c(s1)cc(cc2)Sc1nnc2n1nc(cc2)c1ccc(cc1)F)NCC[NH+]1CCOCC1 | 0.204 | 6.69037 | O=C(NCC[NH+]1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1 | 0.118167 | 240 | 294,744 | 257 |
DVQLQESGPGLVKPSQSLSLTCTVTGFSITSPYAWNWIRQFPGNTLEWMGYISYRGSTTYHPSLKSRISITRDTSKNQFFLQLNSVTTEDTATYFCSSYGNYGAYSGQGTLVTVSAAKTTPPSVYPLAPGSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C | 0.000004 | 11.443698 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | 3.165425 | 210 | 7,518 | 258 |
MLTPGNPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTRISQGEADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDIDGIQAIYG | ONC(=O)N(CCOc1ccc(cc1)c1ccc(cc1)C#N)C | 1,200 | 2.920819 | CN(CCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO | -2.298413 | 163 | 33,237 | 259 |
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVITNP | C[C@@H]1N=NC(=C1CCCOc1cc(ccc1F)C(=O)O)C | 0.0062 | 8.207608 | CC1=C(CCCOc2cc(C(=O)O)ccc2F)[C@H](C)N=N1 | 1.090836 | 116 | 241,771 | 260 |
MDYDELLKYYELHETIGTGAKVKLACHILTGEMVAIKIMDKNTLGSDLPRIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLCAKPSLAYAAPELIQGKSYLGSEADVWSMGILLYVLMCGFLPFDDDNVMALYKKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLLAKKARG | COc1cccc(c1)Nc1ncc(c(n1)OCC1CC[NH2+]CC1)c1ccc(cc1)C(=O)NCC(=O)Nc1ccccc1 | 0.007 | 8.154902 | COc1cccc(Nc2ncc(-c3ccc(C(=O)NCC(=O)Nc4ccccc4)cc3)c(OCC3CC[NH2+]CC3)n2)c1 | 1.057047 | 311 | 72,642 | 261 |
DMPVERILEAELAVEPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP | OC(=O)C[C@@H](/C=C/C[C@H](/C=C/[C@H]1[C@@H](C)CCCC1(C)C)C)C | 0.09 | 7.045757 | C[C@H](/C=C/C[C@@H](C)/C=C/[C@H]1[C@@H](C)CCCC1(C)C)CC(=O)O | 0.345998 | 213 | 757,640 | 262 |
WALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS | O=C(N1CCN(CC1)C(=O)C)Cc1ccc(cc1)Nc1ncc(c(n1)Nc1ccc(cc1)C(=O)Nc1ccccc1Cl)F | 0.0043 | 8.366531 | CC(=O)N1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1 | 1.192718 | 248 | 33,585 | 264 |
MDVVIAVGAPLTGPNAAFGAQIQKGAEQAAKDINAAGGINGEQIKIVLGDDVSDPKQGISVANKFVADGVKFVVGHFNSGVSIPASEVYAENGILEITPAATNPVFTERGLWNTFRTCGRDDQQGGIAGKYLADHFKDAKVAIIHDKTPYGQGLADETKKAANAAGVTEVMYEGVNVGDKDFSALISKMKEAGVSIIYWGGLHTEAGLIIRQAADQGLKAKLVSGDGIVSNELASIAGDAVEGTLNTFGPDPTLRPENKELVEKFKAAGFNPEAYTLYSYAAMQAIAGAAKAAGSVEPEKVAEALKKGSFPTALGEISFD... | C[C@H]([NH3+])C(=O)O | 0.6 | 6.221849 | C[C@H]([NH3+])C(=O)O | -0.182192 | 348 | 1,826,169 | 265 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | O=c1cc(oc2c1cccc2c1cccc2c1sc1c2cccc1)N1CCOCC1 | 1 | 6 | O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12 | -0.324415 | 127 | 413,731 | 266 |
AGQIQVLEGLEAVRKRPGMYIGSTSERGLHHLVWEIVDNSIDEALAGYANQIEVVIEKDNWIKVTDNGRGIPVDIQEKMGRPAVEVILTSSVVNALSQDLEVYVHRNETIYHQAYKKGVPQFDLKEVGTTDKTGTVIRFKADGEIFTETTVYNYETLQQRIRELAFLNKGIQITLRDERDEENVREDSYHYE | CCNC(=O)Nc1nc(c(s1)c1ccc[nH]1)CO | 2.5 | 5.60206 | CCNC(=O)Nc1nc(CO)c(-c2ccc[nH]2)s1 | -0.579526 | 192 | 994,876 | 267 |
RDYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPAMAVAIKTCKNCTSDSVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKFSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSATDCVKLGDFGLSRLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEK | CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc(cc1OC)N1CCOCC1 | 0.00624 | 8.204816 | CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl | 1.089046 | 258 | 72,716 | 269 |
ADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRRCVSFGVNMGDYHLNHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVG... | S=C1NC(=O)/C(=C/c2ccc(cc2)NCc2ccc(c(c2)C(=O)/N=C(\C(=O)O)/C=C/C(=O)O)F)/S1 | 253 | 3.596879 | O=C(O)/C=C/C(=N/C(=O)c1cc(CNc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc1F)C(=O)O | -1.865005 | 435 | 1,819,604 | 270 |
LLIEPARIEEEELTLTILRQTGGLGISIAGGKGSTPYKGDDEGIFISRVSEEGPAARAGVRVGDKLLEVNGVALQGAEHHEAVEALRGAGTAVQMRVWRERM | CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]1[NH2+]CCC1)CC1=NC=NC1)CC(=O)N)CCC(=O)O)COP(=O)(O)O)C | 6.083 | 5.215882 | CC(C)C[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]1CCC[NH2+]1)[C@@H](C)O)[C@@H](C)O)C(=O)O | -0.827096 | 102 | 1,828,416 | 271 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTG... | CSCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCCC)C)O)CC(C)C)NC(=O)[C@@H](NC(=O)C)CC(C)C | 0.053 | 7.275724 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O | 0.493425 | 375 | 40,417 | 272 |
TYMNNTEAICDVKGFAPFSKDNGIRIGSRGHIFVIREPFVSCSPIECRTFFLTQGSLLNDKHSNGTVKDRSPFRTLMSVKVGQSPNVYQARFEAVAWSATACHDGKKWMTVGVTGPDSKAVAVIHYGGVPTDVINSWAGDILRTQESSCTCIQGDCYWVMTDGPANRQAQYRIYKANQGRIIGQADISFNGGHIEECSCYPNDGKVECVCRDNWTGTNRPVLVISPDLSYRVGYLCAGIPSDTPRGEDAQFTGSCTSPMGNQGYGVKGFGFRQGTDVWMGRTISRTSRSGFEILRIKNGWTQTSKEQVRKQVVVDNLNWS... | OCCCc1nnn(c1)[C@H]1C=C(C[C@H]([C@@H]1NC(=O)C)OC(CC)CC)C(=O)O | 0.43 | 6.366531 | CCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H](n2cc(CCCO)nn2)[C@H]1NC(C)=O | -0.089439 | 388 | 255,546 | 274 |
QGTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVVNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLGKSFLQFSTMKMAHAPPGHHSVIGRPSVNGLAYAEYVIYRGEQAYPEYLITYQIMKPEH | COc1ccccc1NC(=O)c1ccc(cc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1 | 0.008 | 8.09691 | COc1ccccc1NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1 | 1.01987 | 212 | 322,142 | 275 |
PSRTALSPGVLSPTRPVPNWIARPEYVGKPAAQEGSEPWVQTPEVIEKMRVAGRIAAGALAEAGKAVAPGVTTDELDRIAHEYLVDNGAYPSTLGYKGFPKSCCTSLNEVICHGIPDSTVITDGDIVNIDVTAYIGGVHGDTNATFPAGDVADEHRLLVDRTREATMRAINTVKPGRALSVIGRVIESYANRFGYNVVRDFTGHGIGTTFHNGLVVLHYDQPAVETIMQPGMTFTIEPMINLGALDYEIWDDGWTVVTKDRKWTAQFEHTLLVTDTGVEILTCL | Clc1ccc(c(c1)Cl)CS[C@H]1N=NC(=N1)N | 0.24 | 6.619789 | NC1=N[C@@H](SCc2ccc(Cl)cc2Cl)N=N1 | 0.072919 | 284 | 1,819,729 | 276 |
SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR | O=Cc1cc2n(c1N[C@H]([C@@](S(=O)=O)(COC(=O)Cc1ccccc1)C)C(=O)O)cccc2 | 0.042 | 7.376751 | C[C@](COC(=O)Cc1ccccc1)([C@@H](Nc1c(C=O)cc2ccccn12)C(=O)O)[SH](=O)=O | 0.558191 | 265 | 1,371,913 | 277 |
NFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVR | C[C@H]([NH3+])C(=O)Nc1cccc(n1)N | 110 | 3.958607 | C[C@H]([NH3+])C(=O)Nc1cccc(N)n1 | -1.633109 | 106 | 65,883 | 278 |
DKKWLGTPIEEMRRMPRCGIRLPLLRPSANHTVTIRVDLLRAGEVPKPFPTHYKDLWDNKHVKMPCSEQNLYPVTAGSRWELIQTALLNKFTRPQNLKDAILKYNVAYSKKWDFTALIDFWDKVLEEAEAQHLYQSILPDMVKIALCLPNICTQPIPLLAAAMNHSITMSQEQIASLLANAFFCTFPRRNAKYSSYPDINFNRLFEGRSSRKPEKLKTLFCYFRRVTAAAPTGLVTFTRQSLEDFPEWERCEKPLTRLHVTYEGTIEENGQGMLQVDFANRFVGGGVTSAGLVQEEIRFLINPELIISRLFTEVLDHNEC... | O=C1N(C)[C@H](S)c2c(N1C)nc([nH]2)SCC[NH+]1CCCC1 | 0.9 | 6.045757 | CN1C(=O)N(C)[C@H](S)c2[nH]c(SCC[NH+]3CCCC3)nc21 | -0.295081 | 503 | 1,401,572 | 279 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE | CC(c1ccc(cc1)[C@@H]1NC(=O)c2c(N1)nccc2)C | 0.36 | 6.443697 | CC(C)c1ccc([C@@H]2NC(=O)c3cccnc3N2)cc1 | -0.03997 | 208 | 322,142 | 280 |
VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGWVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACALRKKATVFRQQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNAMKLVVQAGLFHGNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYLPEVAPVYFPALEKILELLR... | Fc1cc(ccc1O)c1nn(c2c1c(N)ncn2)Cc1nc2cccc(c2c(=O)n1c1ccccc1C)C | 0.009 | 8.045757 | Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O | 0.987077 | 822 | 1,825,791 | 281 |
RLPYDASKWEFPRDRLKLGKPLQVIEADAFGIDKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVITEFCKFGNLSTYLRSKRNEFVPYKVAPEDLYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQQDRHHHHHH | Nc1ccc(cn1)NC(=O)c1cc(ccc1C)C(=O)NCCC1CCCC1 | 25 | 4.60206 | Cc1ccc(C(=O)NCCC2CCCC2)cc1C(=O)Nc1ccc(N)nc1 | -1.220605 | 285 | 20,950 | 282 |
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAI... | OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1ccc(=O)[nH]c1=O | 12.39 | 4.906929 | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]1 | -1.02516 | 810 | 761,020 | 284 |
SKYLRLLRPVAWLCFLLPYAVGFGFGITPNASLQHAVLGLLSFAFWMAFSFTINALYDRDVDRLHDGLNLSMQPLVTGEISVREAWLYCIAFLALSLATAAAINEKFFLAMLGANIIGYVYSAPPRFKAWPVMDVICNALAAVLAFYAGLSIGGAEVPIAIYPAAFFLAATFYIPTAVSDYEFDKKAGLKNTPVFFGPERALKSLYPLSAITVILWAYVFLMAERIEIKVISPLIIAYTLIYTFIINSRWDGEKLNVSPNLILTPFGIISALFIAYGFAVISV | C/C(=C\CO[P@](=O)(OP(=O)(O)O)O)/CCC=C(C)C | 3.2 | 5.49485 | CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O | -0.648256 | 283 | 1,825,863 | 286 |
FHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA | C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc2n1nccc2)C | 0.0669 | 7.174574 | Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 | 0.42858 | 274 | 1,360,625 | 287 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQSSTG... | N=C1N[C@](C(=O)N1C)(c1ccsc1)c1cccc(c1)c1cccnc1 | 0.01 | 8 | CN1C(=N)N[C@](c2ccsc2)(c2cccc(-c3cccnc3)c2)C1=O | 0.957743 | 371 | 40,417 | 288 |
DELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNTLGSDLPRIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLCGSLAYAAPELIQGKSYLGSEADVWSMGILLYVLMCGFLPFDDDTAAALVAKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLLAKKARGKPVRLR | [NH3+]CCCOc1cc(ccc1C(=O)Nc1ccccc1)Nc1cc(O)cc(c1)OC | 4.2 | 5.376751 | COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccccc3)c(OCCC[NH3+])c2)c1 | -0.723967 | 314 | 72,642 | 289 |
PSCKHCKDDVNRLCRVCACHLCGGRQDPDKQLMCDECDMAFHIYCLDPPLSSVPSEDEWYCPECRND | NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[N+](C)(C)C | 7.3 | 5.136677 | C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O | -0.877873 | 67 | 1,709,906 | 290 |
EAVKTFNSELYSLNDYKPPISKAKMTQITKAAIKAIKFYKHVVQSVEKFIQKCKPEYKVPGLYVIDSIVRQSRHQFGQEKDVFAPRFSNNIISTFQNLYRCPGDDKSKIVRVLNLWQKNNVFKSEIIQPLLDMAAALE | OC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])COP(=O)(O)O | 90 | 4.045757 | C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O | -1.577239 | 138 | 10,226 | 292 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | NC(=N)NCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)[C@@H](O)C)Cc1ccccc1 | 0.0172 | 7.764472 | C[C@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | 0.80675 | 259 | 49,132 | 293 |
DEITFSDYLGLMTCVYEWADSYDSKDWDRLRKVIAPTLRIDYRSFLDKLWEAMPAEEFVGMVSSKQVLGDPTLRTQHFIGGTRWEKVSEDEVIGYHQLRVPHQRYKDTTMKEVTMKGHAHSANLHWYKKIDGVWKFAGLKPDIRWGEFDFDRIFEDGRETFG | Brc1ccc(cc1)[C@H](NC(=O)c1cc(F)ccc1O)C | 0.000047 | 10.327902 | C[C@@H](NC(=O)c1cc(F)ccc1O)c1ccc(Br)cc1 | 2.450112 | 162 | 754,850 | 294 |
SRARQVELLLVADASMARKYGRGLQHYLLTLASIANRLYSHASIENHIRLAVVKVVVLGDKDKSLEVSKNAATTLKNFCKWQHQHNQLGDDHEEHYDAAILFTREDLCGHHSCDTLGMADVGTICSPERSCAVIEDDGLHAAFTVAHEIGHLLGLSHDDSKFCEETFGSTEDKRLMSSILTSIDASKPWSKCTSATITEFLDDGHGNCLLDLPRKQI | ONC(=O)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1cccc(c1)O | 0.093 | 7.031517 | O=C(C[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO | 0.336869 | 217 | 1,036,476 | 295 |
SLAGAPKYIEHFSKFSPSPLSMKQFLDFGSSNACEKTSFTFLRQELPVRLANIMKEINLLPDRVLSTPSVQLVQSWYVQSLLDIMEFLDKDPEDHRTLSQFTDALVTIRNRHNDVVPTMAQGVLEYKDTYGDDPVSNQNIQYFLDRFYLSRISIRMLINQHTLIFDPAHPKHIGSIDPNCNVSEVVKDAYDMAKLLCDKYYMASPDLEIQEINAANSKQPIHMVYVPSHLYHMLFELFKNAMRATVESHESSLILPPIKVMVALGEEDLSIKMSDRGGGVPLRKIERLFSYMYSTGYGLPISRLYAKYFQGDLQLFSMEG... | O=C1C=C[C@@H](C(=C1)O)S(=O)(=O)n1cc2c(c1)ccc(c2)O | 0.426 | 6.37059 | O=C1C=C[C@H](S(=O)(=O)n2cc3ccc(O)cc3c2)C(O)=C1 | -0.086837 | 363 | 284,066 | 296 |
NAQAEEFKKYLETNGIKPKQFHKKELIFNQWDPQEYCIFLYDGITKLTSISENGTIMNLQYYKGAFVIMSGFIDTETSVGYYNLEVISEQATAYVIKINELKELLSKNLTHFFYVFQTLQKQVSYSLAKFNDFSINGKLGSICGQLLILTYVYGKETPDGIKITLDNLTMQELSAVSRIISKLKQEKVIVYKNSCFYVQNLDYLKRYAPKLDEWFYLACPATWGKLN | COC1=C(CC(=O)N2[C@@H]1SC[C@H]2C(=O)O)Cc1cccc2c1cccc2 | 65.599998 | 4.183096 | COC1=C(Cc2cccc3ccccc23)CC(=O)N2[C@H](C(=O)O)CS[C@H]12 | -1.489194 | 227 | 1,635,974 | 298 |
RWRQTWSGPGTTKRFPETVLARCVKYTEIHPEMRHVDCQSVWDAFKGAFISKHPCDITEEDYQPLMKLGTQTVPCNKILLWSRIKDLAHQFTQVQRDMFTLEDTLLGYLADDLTWCGEFDTSKINYQSCPDWRKDCSNNPVSVFWKTVSRRFAEAACDVVHVMLDGSRSKIFDKDSTFGSVEVHNLQPEKVQTLEAWVIHGGREDSRDLCQDPTIKELESIISKRNIQFSCKNIYRPDKFLQCVKNPEDSSC | O[C@@H]1[C@H]2CO[P@@](=O)(O)O[P@](=O)(O)OCC3=C([C@H]([C@H](n4c5ncn([C@@H]([C@@H]1O)O2)c(=O)c5nc4)O3)O)O | 260 | 3.585027 | O=c1c2ncn3c2ncn1[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OCC2=C(O)[C@@H](O)[C@H]3O2)[C@@H](O)[C@H]1O | -1.872603 | 252 | 1,033,465 | 299 |
SEVQLVESGGGLVQPGGSLRLSCVTSGFTFRKFGMSWVRQAPGKGLEWVASISTPRGSTTYYSDSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCTRGYSSTSYAMDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSC | [NH3+]CCCC[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@H](OP(=O)(O)O)C)C(=O)N[C@H](C(=O)O)CC1=NC=NC1)[C@H](O)C)C(C)C)C(C)C)Cc1ccc(cc1)O)CC(=O)N)[NH3+] | 0.232 | 6.634512 | CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC1=NC=NC1)C(=O)O)[C@@H](C)OP(=O)(O)O)[C@@H](C)O)C(C)C | 0.082357 | 225 | 3,449 | 302 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDDCYKFAISQSSTGTVMGA... | Nc1nc2ccccc2nc1N1CCCC1 | 870 | 3.060481 | Nc1nc2ccccc2nc1N1CCCC1 | -2.208879 | 370 | 40,417 | 304 |
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSK | CS(=O)(=O)Nc1ccc(cn1)Nc1ncc2c(n1)n(nc2)C1CCCCCC1 | 0.017 | 7.769551 | CS(=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 | 0.810007 | 255 | 33,585 | 305 |
VYQEPTDPKFPQQWYLSGVTQRDLNVKAAWAQGYTGHGIVVSILDDGIEKNHPDLAGNYDPGASFDVNDQDPDPQPRYTQMNDNRHGTRCAGEVAAVANNGVCGVGVAYNARIGGVRMLDGEVTDAVEARSLGLNPNHIHIYSASWGPEDDGKTVDGPARLAEEAFFRGVSQGRGGLGSIFVWASGNGGREHDSCNCDGYTNSIYTLSISSATQFGNVPWYSEACSSTLATTYSSGNQNEKQIVTTDLRQKCTESHTGTSASAPLAAGIIALTLEANKNLTWRDMQHLVVQTSKPAHLNANDWATNGVGRKVSHSYGYGL... | NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCCNC(=N)N | 0.00068 | 9.167491 | N=C(N)NCCC[C@@H]1NC(=O)CCCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc2ccc(C(=N)N)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O | 1.706197 | 473 | 1,209,612 | 306 |
TRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFR... | F[C@H]1CCN(C1)C(=O)[C@H]([C@@H](c1onc(n1)c1ccc(cc1F)S(=O)(=O)C)CC1CC1)[NH3+] | 0.019 | 7.721246 | CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)n2)c(F)c1 | 0.77904 | 728 | 32,732 | 310 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [NH3+][C@H]1C[C@@H]1c1ccccc1 | 13,300 | 1.876148 | [NH3+][C@H]1C[C@@H]1c1ccccc1 | -2.968129 | 223 | 765,987 | 311 |
MASMERFLSVYDEVQAFLLDQLQSKYEIDPNRARYLRIMMDTTCLGGKYFRGMTVVNVAEGFLAVTQHDEATKERILHDACVGGWMIEFLQAHYLVEDDIMDGSVMRRGKPCWYRFPGVTTQCAINDGIILKSWTQIMAWHYFADRPFLKDLLCLFQKVDYATAVGQMYDVTSMCDSNKLDPEVAQPMTTDFAEFTPAIYKRIVKYKTTFYTYLLPLVMGLFVSEAAASVEMNLVERVAHLIGEYFQVQDDVMDCFTPPEQLGKVGTDIEDAKCSWLAVTFLGKANAAQVAEFKANYGDKDPAKVAVVKRLYSEANLQAD... | CCCCC[NH2+]CC(P(=O)(O)O)P(=O)(O)O | 1.84 | 5.735182 | CCCCC[NH2+]CC(P(=O)(O)O)P(=O)(O)O | -0.494184 | 361 | 1,275,269 | 312 |
SGFEFHGYARSGVIMNDSGASTKSGAYITPAGETGGAIGRLGNQADTYVEMNLEHKQTLDNGATTRFKVMVADGQTSYNDWTASTSDLNVRQAFVELGNLPTFAGPFKGSTLWAGKRFDRDNFDIHWIDSDVVFLAGTGGGIYDVKWNDGLRSNFSLYGRNFGDIDDSSNSVQNYILTMNHFAGPLQMMVSGLRAKDNDERKDSNGNLAKGDAANTGVHALLGLHNDSFYGLRDGSSKTALLYGHGLGAEVKGIGSDGALRPGADTWRIASYGTTPLSENWSVAPAMLAQRSKDRYADGDSYQWATFNLRLIQAINQNFA... | OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O | 50,000 | 1.30103 | OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -3.336825 | 413 | 313 | 313 |
DDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKV... | CNC(=O)c1ccc2c(c1)n1c(nnc1c(n2)C)c1cc(OCC(C)C)ccc1Cl | 0.00024 | 9.619789 | CNC(=O)c1ccc2nc(C)c3nnc(-c4cc(OCC(C)C)ccc4Cl)n3c2c1 | 1.996155 | 339 | 29,839 | 314 |
GPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKALRD... | OC[C@H]1C[C@H]([C@@H]([C@@H]1O)O)Nc1ncnc2c1c(ccc2)OCc1ccccc1 | 370 | 3.431798 | OC[C@H]1C[C@@H](Nc2ncnc3cccc(OCc4ccccc4)c23)[C@H](O)[C@@H]1O | -1.970835 | 378 | 1,803,694 | 316 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTISLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKE | [NH3+]CCC(=O)N1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccc(c1)C(=N)N | 0.64 | 6.19382 | CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CC[NH3+])CC2)c(C(C)C)c1 | -0.200161 | 247 | 187,265 | 317 |
QCQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVDQWKKKAELYRTNVLLIPLGDDFRFKQNTE... | O[C@@H]1C[S@@H]2[C@H]([C@@H]1O)CCCC2 | 14 | 4.853872 | O[C@@H]1C[S@H]2CCCC[C@H]2[C@@H]1O | -1.059173 | 1,016 | 318 | 318 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT | SC[C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@H]([C@H](O)C)[NH3+].CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C)[C@H](O)C)CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)[NH3+])CS)CCCNC(=N)N)CCC(=O)N)CO | 11.56 | 4.937042 | CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O.C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(N)=O | -1.005855 | 245 | 187,265 | 319 |
TRVFKKASPNGKLTVYLGKRDFVDHIDLVEPVDGVVLVDPEYLKERRVYVTLTCAFRYGREDLDVLGLTFRKDLFVANVQSFPPAPEDKKPLTRLQERLIKKLGEHAYPFTFEIPPNLPCSVTLQPGPEDTGKACGVDYEVKAFCAENLEEKIHKRNSVRLVIRKVQYAPERPGPQPTAETTRQFLMSDKPLHLEASLDKEIYYHGEPISVNVHVTNNTNKTVKKIKISVRQYADICLFNTAQYKCPVAMEEADDTVAPSSTFCKVYTLTPFLANNREKRGLALDGKLKHEDTNLASSTLLREGANREILGIIVSYKVKV... | OP(=O)(O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O | 0.085 | 7.070581 | O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O | 0.361912 | 354 | 151,819 | 321 |
KYRVRKNVLHLTDTEKRDFVRTVLILKEKGIYDRYIAWHGAAGKFHTPPGSDRNAAHMSSAFLPWHREYLLRFERDLQSINPEVTLPYWEWETDAQMQDPSQSQIWSADFMGGNGNPIKDFIVDTGPFAAGRWTTIDEQGNPSGGLKRNFGATKEAPTLPTRDDVLNALKITQYDTPPWDMTSQNSFRNQLEGFINGPQLHNRVHRWVGGQMGVVPTAPNDPVFFLHHANVDRIWAVWQIIHRNQNYQPMKNGPFGQNFRDPMYPWNTTPEDVMNHRKLGYVYDIEL | Fc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1ccc(cc1N(=O)=O)N(=O)=O | 0.96 | 6.017729 | O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CC[NH+](Cc2ccc(F)cc2)CC1 | -0.313049 | 287 | 1,635,589 | 322 |
DVYAQEKQDFVQHFSQIVRVLTEDEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMA... | OC(=O)Cc1sc2c(c1C)cc(cc2)Cl | 500 | 3.30103 | Cc1c(CC(=O)O)sc2ccc(Cl)cc12 | -2.054668 | 343 | 71,255 | 323 |
NGYTYEDYQDTAKWLLSHTEQRPQVAVICGSGLGGLVNKLTQAQTFDYSEIPNFPESTVPGHAGRLVFGILNGRACVMMQGRFHMYEGYPFWKVTFPVRVFRLLGVETLVVTNAAGGLNPNFEVGDIMLIRDHINLPGFSGQNPLRGPNEERFGVRFPAMSDAYDRDMRQKAHSTWKQMGEQRELQEGTYVMLGGPNFETVAECRLLRNLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDQAAQKLEQFVSLLMASIPV | Nc1nc(N)c2c(n1)n(cn2)C[C@@H](OCP(=O)(O)O)C | 3.5 | 5.455932 | C[C@@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)(O)O | -0.673205 | 265 | 1,826,671 | 325 |
KDELLYLNKAVVFGSGAFGTALAMVLSKKCREVCVWHMNEEEVRLVNEKRENVLFLKGVQLASNITFTSDVEKAYNGAEIILFVIPTQFLRGFFEKSGGNLIAYAKEKQVPVLVCTKGIERSTLKFPAEIIGEFLPSPLLSVLAGPSFAIEVATGVFTCVSIASADINVARRLQRIMSTGDRSFVCWATTDTVGCEVASAVKNVLAIGSGVANGLGMGLNARAALIMRGLLEIRDLTAALGGDGSAVFGLAGLGDLQLTCSSELSRNFTVGKKLGKGLPIEEIQRAVAEGVATADPLMRLAKQLKVKMPLCHQIYEIVYK... | FC1=N[C@H](Cl)C2=NC=NC2=N1 | 5,000 | 2.30103 | FC1=N[C@H](Cl)C2=NC=NC2=N1 | -2.695747 | 346 | 1,830,165 | 327 |
KPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYL | [NH3+][C@H](C(=O)O)C(C)C | 3,600 | 2.443697 | CC(C)[C@H]([NH3+])C(=O)O | -2.604285 | 314 | 481,509 | 328 |
APEFGPSCKHCKDDVNRLCRVCACHLCGGRQDPDKQLMCDECDMAFHIYCLDPPLSSVPSEDEWYCPECR | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N | 2.2 | 5.657578 | C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O | -0.543935 | 70 | 1,709,906 | 329 |
VLLLDVTPLSLGIETMGGVMTTLIAKNTTIPTKHSQVFSTAEDNQSAVTIHVLQGERKRAADNKSLGQFNLDGINPAPRGMPQIEVTFDIDADGILHVSAKDKNSGKEQKITIKASSGLNEDEIQKMVRDAEANAEADRKFEELVQTRNQGDHLLHSTRKQVLPADDKTAIESALTALETALKGEDKAAIEAKMQELAQVSQKL | [NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CCCNC(=N)N)CC(C)C)Cc1ccc(cc1)O)[NH3+] | 1 | 6 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O | -0.324415 | 204 | 1,803,694 | 330 |
QQYECVAEIGEGAGKVFKARDLKNGGRFVALKRSTIREVAVLRHLETFEHPNVVRLFDVCTKLTLVFEHVDQDLTTYLDKVPEPGVPTETIKDMMFQLLRGLDFLHSHRVVHRDLKPQNILVTSSGQIKLADFGLATLWYRAPEVLLQSSYATPVDLWSVGCIFAEMFRRKPLFRGSSDVDQLGKILDVIGLPGEEDWPRDVALPRQAFHSKSAQPIEKFVTDIDELGKDLLLKCLTFNPAKRISAYSALSHPYFQ | O=C(c1nc2c([nH]1)cccc2)c1ccc[nH]1 | 7.2 | 5.142667 | O=C(c1ccc[nH]1)c1nc2ccccc2[nH]1 | -0.874033 | 256 | 247,514 | 331 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQSSTGTVMGAVIMEG... | CC(=O)N[C@H]([C@@H](C[NH2+][C@H]1CC2(CCC2)Oc2c1cc(cn2)CC(C)(C)C)O)Cc1ccc(cc1)F | 0.005 | 8.30103 | CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)C[NH2+][C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | 1.150727 | 365 | 40,417 | 334 |
FAFNVLKYITFRSFTAVLIAFFLTLVLSPSFINRLRKIQVKKYTPTMGGIVILIVVTLSTLLLMRWDIKYTWVVLLSFLSFGTIGFWDDYVKLKNKKGISIKTKFLLQVLSASLISVLIYYWADIDTILYFPFFKELYVDLGVLYLPFAVFVIVGSANAVNLTDGLDGLAIGPAMTTATALGVVAYAVGHSKIAQYLNIPYVPYAGELTVFCFALVGAGLGFLWFNSFPAQMFMGDVGSLSIGASLATVALLTKSEFIFAVAAGVFVFETISVILQIIYFRWTGGKRRAPFHHHLELNGLPEPKIVVRMWIISILLAIIA... | CCCCCCCCCCCCCCCCC[C@H]1C[N@H+](C)[C@H](C(=O)N([C@@H]1C(=O)O)C)[C@@H]([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C[NH3+] | 0.104 | 6.982966 | CCCCCCCCCCCCCCCCC[C@H]1C[N@H+](C)[C@@H]([C@H](O[C@@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)O | 0.305744 | 326 | 1,655,995 | 335 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | CCNC(=O)c1noc(c1c1ccc(cc1)C[NH+]1CCOCC1)c1cc(C(C)C)c(cc1O)O | 0.021 | 7.677781 | CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(C[NH+]2CCOCC2)cc1 | 0.751175 | 209 | 666,170 | 336 |
EQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSI... | Clc1ccc(cc1)N([C@H]1C=CN(c2c1cccc2)Cc1ccc(cc1)c1ccc(cc1)CN1CC=C(c2c1cccc2)N(c1ccc(cc1)Cl)C)C | 0.52 | 6.283997 | CN(C1=CCN(Cc2ccc(-c3ccc(CN4C=C[C@H](N(C)c5ccc(Cl)cc5)c5ccccc54)cc3)cc2)c2ccccc21)c1ccc(Cl)cc1 | -0.142351 | 352 | 886,376 | 337 |
LDAELDQLLQGHYIKGYPKQYTYFLEDGKVKVSRPEGVKIIPPQSDRQKIVLQAHNLAHTGREATLLKIANLYWWPNMRKDVVKQLGRCQQCLITNASNKASGPILRPDRPQKPFDKFFIDYIGPLPPSQGYLYVLVVVDGMTGFTWLYPTKAPSTSATVKSLNVLTSIAIPKVIHSDQGAAFTSSTFAEWAKERGIHLEFSTPYHPQSSGKVERKNSDIKRLLTKLLVGRPTKWYDLLPVVQLALNNTYSPVLKYTPHQLLFGIDSNTPFANQDTLDLTREEELSLLQEIRTSLYHPSTPPASSRSWSPVVGQLVQERV... | Fc1ccc(c(c1)F)CNC(=O)c1cn2C[C@@H]3OCC[C@H](N3C(=O)c2c(c1=O)O)C | 0.04 | 7.39794 | C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N21 | 0.571775 | 368 | 338 | 338 |
MRIGMVCPYSFDVPGGVQSHVLQLAEVLRDAGHEVSVLAPASPHVKLPDYVVSGGKAVFGPATHRKVKKWIAEGDFDVLHIHEPNAPSLSMLALQAAEGPIVATFHTSTTKSLTLSVFQGILRPYHEKIIGRIAVSDLARRWQMEALGSDAVEIPNGVDVASFADAPLLDGYPREGRTVLFLGRYDEPRKGMAVLLAALPKLVARFPDVEILIVGRGDEDELREQAGDLAGHLRFLGQVDDATKASAMRSADVYCAPHLGGESFGIVLVEAMAAGTAVVASDLDAFRRVLADGDAGRLVPVDDADGMAAALIGILEDDQL... | OC[C@H]1O[C@H](O[P@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2[nH]c(=N)[nH]c3=O)O)O)[C@H]([C@H]([C@@H]1O)O)O | 0.23 | 6.638272 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 | 0.084768 | 361 | 340 | 340 |
DRIDEIERAITKSRRYQTVAPATVRRLARAALVAARGDVPDAVKRTKRGLHEIYGAFLPPSPPNYAALLRHLDSAVDAGDDEAVRAALLRAMSVHISTRERLPHLDEFYRELFRHLPRPNTLRDLACGLNPLAAPWMGLPAETVYIASDIDARLVGFVDEALTRLNVPHRTNVADLLEDRLDEPADVTLLLKTLPCLETQQRGSGWEVIDIVNSPNIVVTFPTKGMFQNYSQSFESQARERSCRIQRLEIGNELIYVIQ | C[S@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+] | 18 | 4.744728 | C[S@@H](CC[C@H]([NH3+])C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | -1.129144 | 259 | 1,825,899 | 341 |
PSRTALSPGVLSPTRPVPNWIARPEYVGKPAAQEGSEPWVQTPEVIEKMRVAGRIAAGALAEAGKAVAPGVTTDELDRIAHEYLVDNGAYPSTLGYKGFPKSCCTSLNEVICHGIPDSTVITDGDIVNIDVTAYIGGVHGDTNATFPAGDVADEHRLLVDRTREATMRAINTVKPGRALSVIGRVIESYANRFGYNVVRDFTGHGIGTTFHNGLVVLHYDQPAVETIMQPGMTFTIEPMINLGALDYEIWDDGWTVVTKDRKWTAQFEHTLLVTDTGVEILTCL | CO[C@H]([C@@H]([C@H]([C@@H](/C=C/C(C)(C)C)O)O)O)C(=O)NC1Cc2c(C1)cccc2 | 250 | 3.60206 | CO[C@@H](C(=O)NC1Cc2ccccc2C1)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C | -1.861684 | 284 | 1,819,729 | 342 |
MLEKVVIANRGEIALRILRACKELGIKTVAVHSTADRDLKHVLLADETICIGPAPSAKSYLNIPAIIAAAEVTGADAIHPGYGFLSENADFAEQVERSGFTFIGPTADVIRLMGDKVSAIKAMKKAGVPCVPGSDGPVSNDIAKNKEIAKRIGYPIIIKASGGMRVVRSEDALEESIAMTKAEAKAAFNNDMVYMEKYLENPRHVEIQVLADTHGNAVYLAERDCSMQRRHQKVVEEAPAPGITEEVRRDIGSRCANACVEIGYRGAGTFEFLYENGEFYFIEMNTRIQVEHPVTEMITGVDLVKEQLRIAAGLPISFKQ... | Nc1ncc2c(n1)nc(c(c2)c1c(Cl)cccc1c1cccnc1)N1C[C@@H]2[C@H](C1)[C@H]2[NH3+] | 0.015 | 7.823909 | Nc1ncc2cc(-c3c(Cl)cccc3-c3cccnc3)c(N3C[C@H]4[C@H]([NH3+])[C@H]4C3)nc2n1 | 0.844854 | 440 | 65,942 | 343 |
IPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHT | O=C1N(Cc2c1c(ccc2)C(=O)O)c1cccc(c1)C(F)(F)F | 32.799999 | 4.484126 | O=C(O)c1cccc2c1C(=O)N(c1cccc(C(F)(F)F)c1)C2 | -1.29621 | 222 | 276,069 | 344 |
EEERIERWVEQLREALIGDGFLLHYQPVLNLQGEPLELYQAFLRLERNGEMMSPNAFMAIAEEHDLITEIDRWVVARAIRQLGERQRAGHKTHLLVRIGPNSFSDPQMIDTIREQLAVYGVPGERLWLQTPESKVFTHLRNAQQFLASVSAMGCKVGLEQFGSGLDSFQLLAHFQPAFLKLDRSITGDIASARESQEKIREITSRAQPTGILTVAEFVADAQSMSSFFTAGVDYVQGDFVAPTGPLM | O[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3O[P@](=O)(OC[C@H]2O[C@H]1n1cnc2c1[nH]c(=N)[nH]c2=O)O)O)n1cnc2c1[nH]c(=N)[nH]c2=O | 0.42 | 6.376751 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@@H]5[C@@H](CO[P@](=O)(O)O[C@H]4[C@H]3O)O[C@@H](n3cnc4c(=O)[nH]c(=N)[nH]c43)[C@@H]5O)c2[nH]1 | -0.082888 | 247 | 345 | 345 |
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP | CC[C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCC(=O)N)NS(=O)(=O)Cc1ccccc1)C | 0.025 | 7.60206 | CC[C@@H](C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1 | 0.702632 | 254 | 34,421 | 346 |
SEWYYGNVTRHQAECALNERGVEGDFLIRDSESSPSDFSVSLKASGKNKHFKVQLVDNVYCIGQRRFHTMDELVEHYKKAPIFTSEHGEKLYLVRALQ | CC[C@@H]([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)C)C(C)C)CCC(=O)O)CC(=O)O)Cc1ccc(cc1)OP(=O)(O)O)NC(=O)[C@H](CC1=NC=NC1)NC(=O)C)C | 0.37 | 6.431798 | CC[C@H](C)[C@H](NC(=O)[C@H](CC1=NC=NC1)NC(C)=O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)C(C)C | -0.047598 | 98 | 989,162 | 347 |
DIVMTQSPSSLAVSAGEKVTMSCKSSQSLLNSRTRKNYLAWYQQKPGQSPKLLIFWASTRESGVPDRFTGSGSGTDFTLTISSVQAEDLAVYYCKQSYNLRTFGRGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC | C/C=C/O[C@@]1(C[C@@H](O[C@@]2(CC[C@H]([C@H](O2)[C@@H](CO)O)O)C(=O)O)[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)O | 0.03 | 7.522879 | C/C=C/O[C@]1(C(=O)O)C[C@@H](O[C@]2(C(=O)O)CC[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](O)[C@@H]([C@H](O)CO)O1 | 0.65187 | 219 | 1,832,039 | 348 |
SAIERITKAAHLIDMNDIIREGNPTLRTVAEEVTFPLSDQEIILGEKMMQFLKHSQDPVMAEKMGLRGGVGLAAPQLDISKRIIAVLVPNAYDLEAIMYNPKIVSHSVQDAALGEGEGCLSVDRNVPGYVVRHARVTVDYFDKDGEKHRIKLKGYNSIVVQHEIDHINGIMFYDRINEKDPFAVKDGLLIL | O=CN(C[C@H](C(=O)NNc1nc(C)nc(c1F)N1CC[N@@H+]2[C@@H](C1)COCC2)CC1CCCC1)O | 0.003 | 8.522879 | Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CC[N@H+]3CCOC[C@@H]3C2)n1 | 1.292949 | 191 | 1,824,654 | 349 |
QEPATAEIKPNKKILIELKVEKKPMGVIVCGGKNNHVTTGCVITHVYPEGQVAADKRLKIFDHICDINGTPIHVGSMTTLKVHQLFHTTYEKAVTLTVFRADPPELEKFNVDLMKKAGKELGLSLSPNEIGCTIADLIQGQYPEIDSKLQRGDIITKFNGDALEGLPFQVCYALFKGANGKVSMEVTRPKPTLRTEAP | CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC1=CN=C2[C@H]1C=CC=C2)Cc1ccc(cc1)O)CCC(=O)N)CC(=O)N)CCCNC(=N)N)NC(=O)[C@@H]([NH3+])C)C | 1.2 | 5.920819 | CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@H](C(=O)O)C(C)C | -0.375176 | 198 | 350 | 350 |
TLVRPKPELLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVV | O=C1N/C(=C\C2=CN=C3C2=CCC(=C3C)Cl)/C(=O)N1Cc1ccc(c(c1)F)F | 0.033 | 7.481486 | CC1=C(Cl)CC=C2C(/C=C3\NC(=O)N(Cc4ccc(F)c(F)c4)C3=O)=CN=C21 | 0.625334 | 84 | 26,386 | 351 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPY... | Fc1ccc(cc1)c1ncn(c1c1ccncc1)CC1CC1 | 0.16 | 6.79588 | Fc1ccc(-c2ncn(CC3CC3)c2-c2ccncc2)cc1 | 0.185807 | 351 | 1,823,422 | 352 |
DSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C(C)C)NC(=O)NCCCCNC(=N)N | 0.011 | 7.958607 | CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)NCCCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O | 0.931207 | 213 | 46,017 | 353 |
ARISLFAVVVEDMAKSMEFYRKMGVEIPAEADSAPHTEAVLDGGIRLAWDTVETVRSYDPEWQAPTGGHRFAIAFEFPDTASVDKKYAELVDAGYEGHLKPWNAVWGQRYAIVKDPDGNVVDLFAPLP | NC(=O)OCC1=C2[C@@H](O)[C@H](C=[N+]2c2c1c(O)c(N)c(c2O)C)[NH3+] | 6.3 | 5.200659 | Cc1c(N)c(O)c2c(c1O)[N+]1=C[C@H]([NH3+])[C@H](O)C1=C2COC(N)=O | -0.836855 | 128 | 354 | 354 |
TELELLRQKADELNLQILKLINERGNVVKEIGKAKEQGVNRFDPVRERTMLNNIIENNDGPFENSTIQHIFKEIFKAGLELQEE | O=C(O[C@@H]1C[C@](O)(C[C@H]([C@@H]1O)O)C(=O)O)CCc1ccc(c(c1)O)O | 480 | 3.318759 | O=C(CCc1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O | -2.043302 | 84 | 7,354 | 355 |
FKFPDGVQNWPALSIVIIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSLAIADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHLCAISLDRYVAIRNPIEHSRFNSRTKAIMKIAIVWAISIGVSVPIPVIGLRDEEKVFVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYCLTIYVLRRQAADLEDNWETLNDNLKVIEKAVKDALTKMRAAALDAQKATMKDFRHGFDILQLKTTRNAYIQKYLQAINNERKASKVLGIVFFVFLIMWCPFFITNILSVLCEKSCNQKLMEKLLNVFVWI... | Fc1ccc(cc1)C(=C1CC[NH+](CC1)CCc1c(C)nc2n(c1=O)ccs2)c1ccc(cc1)F | 0.00016 | 9.79588 | Cc1nc2sccn2c(=O)c1CC[NH+]1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | 2.109044 | 351 | 166,408 | 356 |
SGLVPRGSHMTSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNAATETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKARVL | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CCCC[NH3+])NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](CC)C)[NH3+])Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC(C)C)CC(=O)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O | 1 | 6 | CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O)[C@@H](C)O | -0.324415 | 94 | 71,535 | 357 |
MHGRLKVQAEAKRLEREQKLKLYQSATQAVFQKRQAGELDESVLELTSQILGANPDFATLWNCRREVLQHLETEKSPEESAALVKAELGFLESCLRVNPKSYGTWHHRCWLLSRLPEPNWARELELCARFLEADERNFHCWDYRRFVAAQAAVAPAEELAFTDSLITRNFSNYSSWHYRSCLLPQLHPQPRLPENVLLKELELVQNAFFTDPNDQSAWFYHRWLLGAGSGRCELSVEKSTVLQSELESCKELQELEPENKWCLLTIILLMRALDPLLYEKETLQYFSTLKAVDPMRAAYLDDLRSKFLLENSVLKMEYA | COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(O2)c(C)c(cc1C)O | 1.4 | 5.853872 | COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(C)c1O2 | -0.418095 | 319 | 1,726,442 | 358 |
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O | 50 | 4.30103 | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O | -1.413589 | 138 | 1,381,894 | 359 |
FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPETITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTDKPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYANNDVVVPT | OC[C@H]1O[C@H](Oc2ccc(cc2C)c2cc(cc(c2)C(=O)NC)C(=O)NC)[C@H]([C@H]([C@@H]1O)O)O | 0.12 | 6.920819 | CNC(=O)c1cc(C(=O)NC)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1 | 0.265902 | 158 | 1,192,390 | 360 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | COc1ccc(cc1Cc1cnc2c(c1C)c(N)nc(n2)N)OCCc1ccccc1 | 0.096 | 7.017729 | COc1ccc(OCCc2ccccc2)cc1Cc1cnc2nc(N)nc(N)c2c1C | 0.328029 | 206 | 361 | 361 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTAAEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTR | CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@@H](C(=O)O)Cc1ccc2c(c1)cc(cc2)C(=N)N | 0.041 | 7.387216 | CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1 | 0.5649 | 235 | 52,690 | 362 |
DPKIVNIGAVLSTKKHEQIFREAVNQANKRHFTRKIQLQATSVTHRPNAIQMALSVCEDLISSQVYAILVSHPPLTPTPISYTAGFYRIPVIGLTTRMSIYSDKSIHLSFLRTVPPYSHQALVWFEMMRLFNWNHVILIVSDDHEGRAAQKKLETLLEGPKADKVLQFEPGTKNLTALLLEAKELEARVIILSASEDDATAVYKSAAMLDMTGAGYVWLVGEREISGSALRYAPDGIIGLQLINGKNESAHISDAVAVVAQAIHELFEMENITDPPRGCVGNTNIWKTGPLFKRVLMSSKYPDGVTGRIEFNEDGDRKFA... | C[C@H]([C@H](c1ccc(cc1)O)O)C[N@@H+]1CC[C@H](CC1)Cc1ccccc1 | 0.06 | 7.221849 | C[C@@H](C[NH+]1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1 | 0.458886 | 355 | 151,833 | 363 |
DVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDQREAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVADGLKKQRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDH... | CCC(=O)Nc1ccc2c(c1)n([C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)c1nc3CC=NC(=O)c3cc1c1ccccc1)c(=O)n2C | 0.0107 | 7.970616 | CCC(=O)Nc1ccc2c(c1)n(C1CC[NH+](Cc3ccc(-c4nc5c(cc4-c4ccccc4)C(=O)N=CC5)cc3)CC1)c(=O)n2C | 0.938905 | 410 | 38,659 | 364 |
NLVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDATDRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRITCAKQDSCRSQLCECDKAAATCFARNKTTYNKKYQYYSNKHCRGSTPRC | NC(=O)Cc1c(C)n(c2c1cc(OCCCC(=O)O)cc2)Cc1ccccc1 | 0.152 | 6.818156 | Cc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1 | 0.200088 | 124 | 811,276 | 365 |
IDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG | O=C1N(CCc2c1n(nn2)Cc1ccc2c(c1)cccn2)c1ccccc1 | 0.612 | 6.213249 | O=C1c2c(nnn2Cc2ccc3ncccc3c2)CCN1c1ccccc1 | -0.187706 | 286 | 294,744 | 366 |
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