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 |
|---|---|---|---|---|---|
REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGVGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHE | OC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)[NH3+] | 21 | 4.677781 | [NH3+][C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)O | -1.172062 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccc(cc1)O)CCC(=O)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])Cc1ccccc1)CCC(=O)O)CCC(=O)O)C | 0.15 | 6.823909 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O | 0.203776 |
NIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLAGSENNINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNK | Fc1ccc(c(c1)C1=C[C@H](N(C1)C(=O)N(C1CC[NH2+]CC1)C)c1ccccc1)F | 0.0026 | 8.585027 | CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC[NH2+]CC1 | 1.332791 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | O=C(NC1=NN=C2C1=CC(=CC2)N1CCCS1(=O)=O)Cc1ccc(cc1)N1CCCCC1 | 0.03 | 7.522879 | O=C(Cc1ccc(N2CCCCC2)cc1)NC1=NN=C2CC=C(N3CCCS3(=O)=O)C=C21 | 0.65187 |
EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSAFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSAT | Nc1ccc2-c3ccc(cc3[C@H](N(c2c1)CCCCCCc1cnnn1CCNc1c2ccccc2nc2c1cccc2)c1ccccc1)N | 0 | 12.387217 | Nc1ccc2c(c1)[C@@H](c1ccccc1)N(CCCCCCc1cnnn1CCNc1c3ccccc3nc3ccccc13)c1cc(N)ccc1-2 | 3.770294 |
PLHSIISSTESVQGSTSKHEFQAETKKLLDIVARSLYSEKEVFIRELISNASDALEKLRHKLVSDGQALPEMEIHLQTNAEKGTITIQDTGIGMTQEELVSNQFGVGFYSAFMVADRVEVYSRSAAPGSLGYQWLSDGSGVFEIAEASGVRTGTKIIIHLKSDCKEFSSEARVRDVVTKYSNFVSFPLYLNGRRMNTLQAIWMMDPKDVREWQHEEFYRYVAQAHDKPRYTLHYKTDAPLNIRSIFYVPDMKPSVALYSRKVLIQTKATDILPKWLRFIRGVVDSEDIPLLQESALIRKLRDVLQQRLIKFFIDQSKKDAEKYAKFFEDYGLFMREGIVTATEQEVKEDIAKLLRYESSALPSGQLTSLSEYASRMRAGTRNIYYLCAPNRHLAEHSPYYEAMKKKDTEVLFCFEQFDELTLLHLREFDKKKLISVET | Nc1nc(Cl)c2c(n1)n(nc2)Cc1cc2OCOc2cc1Br | 0.079 | 7.102373 | Nc1nc(Cl)c2cnn(Cc3cc4c(cc3Br)OCO4)c2n1 | 0.382293 |
SQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTARKFIKA | CCNc1cc(nc2n1ncc2)c1cccnc1 | 689 | 3.161781 | CCNc1cc(-c2cccnc2)nc2ccnn12 | -2.143937 |
PVIPLDPARRPVIKAQVDTQTSHPKTIEALLDTGADMTVIPIALFSSNTPLKNTSVLGAGGQTQDHFKLTSLPVLIRLPFRTTPIVLTSCLVDTKNNWAIIGRDALQQCQGVLYLP | CSCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CC1=NC=NC1)NC(=O)[C@H](C(C)C)NC(=O)C[C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C)C)CCC(=O)N)CC(C)C)O | 0.05 | 7.30103 | CSCC[C@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N1CCC[C@H]1C(=O)O | 0.509648 |
VPKQIERYSRFSPSPLSIKQFLDFGRDNACEKTSYMFLRKELPVRLANTMREVNLLPDNLLNRPSVGLVQSWYMQSFLELLEYENKSPEDPQVLDNFLQVLIKVRNRHNDVVPTMAQGVIEYKEKFGFDPFISTNIQYFLDRFYTNRISFRMLINQHTLLFGGDTNPVHPKHIGSIDPTCNVADVVKDAYETAKMLCEQYYLVAPELEVEEFNAKAPDKPIQVVYVPSHLFHMLFELFKNSMRATVELYEDRKEGYPAVKTLVTLGKEDLSIKISDLGGGVPLRKIDRLFNYMYSTAPRPLAGFGYGLPISRLYARYFQGDLKLYSMEGVGTDAVIYLKALSSESFERLPVFNKSAWRHYKTTPEADDWSNPSSEPRDASK | 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 |
AGTSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWI | Cc1nc2c(s1)ccc(c2)OCc1ccc2c(n1)cccc2 | 0.69 | 6.161151 | Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2s1 | -0.221105 |
TQSKPTPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | COc1ccc(cc1S(=O)(=O)Nc1cc(ccc1O)c1ccccc1)Br | 37 | 4.431798 | COc1ccc(Br)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1O | -1.329756 |
GHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED | OC(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)Cc1ccccc1)O | 0.00033 | 9.481486 | Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1 | 1.907492 |
TFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLTTGQTGYIPSNYVAPS | CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCN(CC1)C(=O)c1nc(sc1C(C)C)[C@@H]1Cc2ccccc2CN1C(=O)C)C | 11 | 4.958607 | CC(=O)N1Cc2ccccc2C[C@H]1c1nc(C(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(N)=O)CC2)c(C(C)C)s1 | -0.99203 |
RPTFYRQELNKTIWEVPERYQNLSPVGSGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | Fc1ccc(cc1NC(=O)c1ccccc1)Nc1ccc2c(c1)CCCCC2=O | 0.035 | 7.455932 | O=C(Nc1cc(Nc2ccc3c(c2)CCCCC3=O)ccc1F)c1ccccc1 | 0.608952 |
KTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKNDMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPAGFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNESVNIVCTRPNNIRQAHCNINESKWNNTLQKVGEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYRNGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNITGLLLLRDDTETFRPGGGDMRDNWRSELYKYKVVEI | C[NH2+]Cc1ccc2c(c1)[C@H](NC(=O)C(=O)Nc1ccc(c(c1)F)Cl)[C@H](C2)CNC(=N)N | 0.024 | 7.619789 | C[NH2+]Cc1ccc2c(c1)[C@H](NC(=O)C(=O)Nc1ccc(Cl)c(F)c1)[C@@H](CNC(=N)N)C2 | 0.713997 |
PSSSMADFRKFFAKAKHIVIISGAGVSAESGVPTFRGAGGYWRKWQAQDLATPLAFAHNPSRVWEFYHYRREVMGSKEPNAGHRAIAECETRLGKQGRRVVVITQNIDELHRKAGTKNLLEIHGSLFKTRCTSCGVVAENYKSPICPALSGKGAPEPGTQDASIPVEKLPRCEEAGCGGLLRPHVVWFGENLDPAILEEVDRELAHCDLCLVVGTSSVVYPAAMFAPQVAARGVPVAEFNTETTFRFHFQGPCGTTLPEALA | O=C(CCC(=O)O)NCCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)OCc1ccccc1 | 9.01 | 5.045275 | Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCCNC(=O)CCC(=O)O)NC(=O)OCc3ccccc3)ccc12 | -0.936469 |
PSWLASALACVLIFTIVVDILGNLLVILSVYRNKKLRNAGNIFVVSLAVANLVVAIYPYPLVLMSIFNNGWNFGYLHCQVSAFLMGLSVIGSIWNITGIAIDRYLYICHSLKYDKLYSSKNSLCYVLLIWLLTLAAVLPNLRAGTLQYDPRIYSCTFAQSVSSAYTIAVVVFHFLVPMIIVIFCYLRIWILVLQVRGIDSFWNESYLTGSRDERKKSLLSKFGMDEGVTFMFIGRFDRGQKGVDVLLKAIEILSSKKEFQEMRFIIIGKGDPELEGWARSLEEKHGNVKVITEMLSREFVRELYGSVDFVIIPSYFEPFGLVALEAMCLGAIPIASAVGGLRDIITNETGILVKAGDPGELANAILKALELSRSDLSKFRENCKKRAMSFSKLKPQDFRNFVTMFVVFVLFAICFAPLNFIGLAVASDPASMVPRIPEWLFVASYYMAYFNSCLNPIIYGLLDQNFRKEYRRIIVSLCTARVFF | COC1=CCC2=NC(=C(C2=C1)CCNC(=O)C)I | 0.00012 | 9.920818 | COC1=CCC2=NC(I)=C(CCNC(C)=O)C2=C1 | 2.189139 |
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA | OC[C@H]1O[C@@H](NC(=S)/N=N/Cc2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O | 406.5 | 3.390939 | COc1ccc(C/N=N/C(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | -1.997029 |
MEFFGESWKKHLSGEFGKPYFIKLMGFVAEERKHYTVYPPPHQVFTWTQMCDIKDVKVVILGQDPYHGPNQAHGLCFSVQRPVPPPPSLENIYKELSTDIEDFVHPGHGDLSGWAKQGVLLLNAVLTVRAHQANSHKERGWEQFTDAVVSWLNQNSNGLVFLLWGSYAQKKGSAIDRKRHHVLQTAHPSPLSVYRGFFGCRHFSKTNELLQKSGKKPIDWKEL | O=C1NC(=O)N=C(C1)C[NH2+]CCCO/N=C/c1cccc(c1)C(=O)O | 1.3 | 5.886056 | O=C1CC(C[NH2+]CCCO/N=C/c2cccc(C(=O)O)c2)=NC(=O)N1 | -0.397462 |
MVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE | C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CCCO)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)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)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C | 0.45 | 6.346787 | C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CCCO)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | -0.102097 |
NYDPFVRHSVTVKADRKTAFKTFLEGFPEWWPNNFRTTKVGAPLGVDKKGGRWYEIDEQGEEHTFGLIRKVDEPDTLVIGWRLNGFGRIDPDNSSEFTVTFVADGQKKTRVDVEHTHFDRMGTKHAKRVRNGMDKGWPTILQSFQDKIDEEGAKK | CSSSCC[C@H]1[C@H]2[C@H](C#C/C=C\C#C[C@]1(O)CC(=O)[C@@H]2NC(=O)OC)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@H](C1)OC)[NH2+]CC)O)[NH2+]O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)SC(=O)c1c(C)c(I)c(c(c1OC)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC)O | 60 | 4.221849 | CC[NH2+][C@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH2+]O[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H](C)O[C@H]2O[C@H]2C#C/C=C\C#C[C@]3(O)CC(=O)[C@H](NC(=O)OC)[C@H]2[C@@H]3CCSSSC)C[C@@H]1OC | -1.46435 |
MDKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKNVVGARRSSWRVVSSIEQKTEGAEKKQQMAREYREKIETELRDICNDVLSLLEKFLIPNASQAESKVFYLKMKGDYYRYLAEVAKGIVDQSQQAYQEAFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAELDTLSEESYKDSTLIMQLLRDNLTLWTS | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)CCCC[NH3+])[C@H](O)C)COP(=O)(O)O)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N | 78.099998 | 4.107349 | C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)O)[C@@H](C)O | -1.537754 |
VTAITKVEREAVLVCELPSFDVTDVEFDLFRARESTDKPLDVAAAIAYRLLLGSGLPQKFGCSDEVLLNFILQCRKKYRNVPYHNFYHVVDVCQTIHTFLYRGNVYEKLTELECFVLLITALVHDLDHMGLNNSFYLKTESPLGILSSASGNTSVLEVHHCNLAVEILSDPESDVFDGLEGAERTLAFRSMIDCVLATDMAKHGSALEAFLASAADQSSDEAAFHRMTMEIILKAGDISNVTKPFDISRQWAMAVTEEFYRQGDMEKERGVEVLPMFDRSKNMELAKGQIGFIDFVAAPFFQKIVDACLQGMQWTVDRIKSNRAQWERVLETR | COc1ccc(cc1OCCCCOc1ccc(cc1)c1[nH]nnn1)C1=NN(C(=O)C1(C)C)C(C)C | 0.4 | 6.39794 | COc1ccc(C2=NN(C(C)C)C(=O)C2(C)C)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1 | -0.069304 |
SLVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHVVI | ONC(=O)/C=C/c1cc(cn1C)C(=O)Cc1ccccc1 | 2.9 | 5.537602 | Cn1cc(C(=O)Cc2ccccc2)cc1/C=C/C(=O)NO | -0.620849 |
ENMYVNKVWVQCENENCLKWRLLSSEDSAKVDHDEPWYCFMNTDSRYNNCSISEED | 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 | 9.9 | 5.004365 | 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 | -0.962696 |
APDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM | O=C(c1ccc(c(c1)F)N)NC1CCCCC1.N=CCNC(=O)C1(CCCCC1)NC(=O)c1ccc(c(c1)F)N | 0.022 | 7.657578 | N=CCNC(=O)C1(NC(=O)c2ccc(N)c(F)c2)CCCCC1.Nc1ccc(C(=O)NC2CCCCC2)cc1F | 0.738223 |
MMKKIDVKILDPRVGKEFPLPTYATSGSAGLDLRACLNDAVELAPGDTTLVPTGLAIHIADPSLAAMMLPRSGLGHKHGIVLGNLVGLIDSDYQGQLMISVWNRGQDSFTIQPGERIAQMIFVPVVQAEFNLVEDFD | O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O | 15 | 4.823909 | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1 | -1.078382 |
DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYAKDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSA | O=C(NS(=O)(=O)c1cccc(c1)Cl)NCCCCCCCNC(=O)NS(=O)(=O)c1cccc(c1)Cl | 0.009 | 8.045757 | O=C(NCCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1 | 0.987077 |
PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFAFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ | CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C(C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3)Cl)C(=O)C | 0.014 | 7.853872 | CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C | 0.864063 |
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRER | O[C@H](c1ccccc1)C[N@+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1ccccc1 | 3.16 | 5.500313 | C[N@@+]1(C[C@H](O)c2ccccc2)[C@H]2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2 | -0.644754 |
MPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)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 | 57 | 4.244125 | CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -1.450069 |
DTPANCTYLDLLGTWVFQVGSSGSQRDVNCSVMGPQEKKVVVYLQKLDTAYDDLGNSGHFTIIYNQGFEIVLNDYKWFAFFKYKEEGSKVTTYCNETMTGWVHDVLGRNWACFTGKKV | [NH3+]C[C@H](Cc1ccc(cc1)c1ccc(cc1)C#N)NC(=O)[C@H]1[NH2+]C[C@H](C1)O | 0.0063 | 8.20066 | N#Cc1ccc(-c2ccc(C[C@@H](C[NH3+])NC(=O)[C@@H]3C[C@H](O)C[NH2+]3)cc2)cc1 | 1.086381 |
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVGTLDYLPPEMIEGRMHDKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKH | C1=CC2=NC(=N[C@H]2C=C1)c1cc[nH]n1 | 0.91 | 6.040958 | C1=CC2=NC(c3cc[nH]n3)=N[C@H]2C=C1 | -0.298157 |
APDTSVSNKQNFSTDVIYQIFTDRFSDGNPANNPTGAAFDGSCTNLRLYCGGDWQGIINKINDGYLTGMGITAIWISQPVENIYSVINYSGVNNTAYHGLWARDFKKTNPAYGTMQDFKNLIDTAHAHNIKVIIDFAPNHTSPASSDDPSFAENGRLYDNGNLLGGYTNDTQNLFHHYGGTDFSTIENGIYKNLYDLADLNHNNSSVDVYLKDAIKMWLDLGVDGIRVDAVKHMPFGWQKSFMATINNYKPVFTFGEWFLGVNEISPEYHQFANESGMSLLDFRFAQKARQVFRDNTDNMYGLKAMLEGSEVDYAQVNDQVTFIDNHDMERFHTSNGDRRKLEQALAFTLTSRGVPAIYYGSEQYMSGGNDPDNRARLPSFSTTTTAYQVIQKLAPLRKSNPAIAYGSTHERWINNDVIIYERKFGNNVAVVAINRNMNTPASITGLVTSLPRGSYNDVLGGILNGNTLTVGAGGAASNFTLAPGGTAVWQYTTDATTPIIGNVGPMMAKPGVTITIDGRGFGSGKGTVYFGTTAVTGADIVAWEDTQIQVKIPAVPGGIYDIRVANAAGAASNIYDNFEVLTGDQVTVRFVINNATTALGQNVFLTGNVSELGNWDPNNAIGPMYNQVVYQYPTWYYDVSVPAGQTIEFKFLKKQGSTVTWEGGANRTFTTPTSGTATVNVNWQP | OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O | 5,600 | 2.251812 | C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O | -2.727299 |
RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKSQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDSELKILDATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | COc1cc(SC)ccc1C(=O)N1CCC(CC1)Cc1ccccc1 | 0.14 | 6.853872 | COc1cc(SC)ccc1C(=O)N1CCC(Cc2ccccc2)CC1 | 0.222984 |
GSHMALSLTADQMVSALLDAEPPILYSESMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMVPSYDLLLEMLDAHRLHAP | OC(=O)/C=C/c1ccc(cc1)Cc1c(c(=O)oc2c1ccc(c2)O)c1ccc(cc1C)F | 0.0039 | 8.408936 | Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O | 1.219903 |
TSTLQKAIDLVTKATEEDKAKNYEEALRLYQHAVEYFLHAIKYEAHSDKAKESIRAKCVQYLDRAEKLKDYLR | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)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)CC(C)C)CCC(=O)O)CO)C(C)C)CCC(=O)O)CC(C)C)CCC(=O)O)[NH3+])C | 5.8 | 5.236572 | CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O)C(C)C | -0.813833 |
MFNNEPLEQIDKELHDILADEEKRQRETINLIASENLTNGAVRECLGNRVSNKYSEGYPKKRYYGGNDFIDKIEELCQKRALEAFNVSDEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDMFESKLYKCNSQGYVDLDAVREMALSFKPKVIICGYTSYPRDIDYQQFRQICDEVNAYLFADISHISSFVACNILNNPFLHADVVTTTTHKILRGPRSALIFFNKKRNPGIEQKINSAVFPSFQGGPHNNKIAAVACQLKEVHSPAFKEYTQQVLLNSKALAKALISKQIDLVTNGTDNHLIVVDLRKFSITGSKLQETCNAINVSLNKNTIPSDVDAVSPSGVRIGTPAMTTRGAKEKDMEFIADVLARAIKITVDLQEQYGKKLVDFKKGLPGNAQLQQLKQEVVTWAGALPFP | N#CC1=C(N)O[C@@H]2C(=C(C)N=N2)[C@@]1(C(C)C)c1cc(cc(c1)C(F)(F)F)c1ccc(cc1)S(=O)(=O)N(CC(F)(F)F)C | 0.043 | 7.366531 | CC1=C2[C@H](N=N1)OC(N)=C(C#N)[C@@]2(c1cc(-c2ccc(S(=O)(=O)N(C)CC(F)(F)F)cc2)cc(C(F)(F)F)c1)C(C)C | 0.55164 |
LYFQGTFAERYNIVCMLGKGSFGEVLKCKDRITQQEYAVKVINKASAKNKDTSTILREVELLKKLDHPNIMKLFEILEDSSSFYIVGELYTGGELFDEIIKRKRFSEHDAARIIKQVFSGITYMHKHNIVHRDLKPENILLESKEKDCDIKIIDFGLSTCFQQNDRIGTAYYIAPEVLRGTYDEKCDVWSAGVILYILLSGTPPFYGKNEYDILKRVETGKYAFDLPQWRTISDDAKDLIRKMLTFHPSLRITATQCLEHPWIQKYSSETPTISDLPSLESAMTNIRQFQAEKKLAQAALLYMASKLTTLDETKQLTEIFRKLDTNNDGMLDRDELVRGYHEFMRLKGVDSNSLIQNEGSTIEDQIDSLMPLLDMDGSGSIEYSEFIASAIDRTILLSRERMERAFKMFDKDGSGKISTKELEQVDNNKDGEVDFNEFVEMLQNFVR | Nc1ncnc2c1c(nn2CC1CC[NH2+]CC1)Cc1cccc2c1cccc2 | 0.009 | 8.045757 | Nc1ncnc2c1c(Cc1cccc3ccccc13)nn2CC1CC[NH2+]CC1 | 0.987077 |
QSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGHFPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVKFRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAERE | COc1ccc(cc1)C(=O)/N=N\Cc1cc(Br)c(c(c1O)Br)O | 9.92 | 5.003489 | COc1ccc(C(=O)/N=N\Cc2cc(Br)c(O)c(Br)c2O)cc1 | -0.963258 |
HMPSFDFDIPRRSPQEIAKGMVAIPGGTFRMGGEDPDAFPEDGEGPVRTVRLSPFLIDRYAVSNRQFAAFVKATGYVTDAERYGWSFVFHAHVAPGTPVMDAVVPEAPWWVAVPGAYWKAPEGPGSSITDRPNHPVVHVSWNDAVAYATWAGKRLPTEAEWEMAARGGLDQARYPWGNELTPRGRHRCNIWQGTFPVHDTGEDGYTGTAPVNAFAPNGYGLYNVAGNVWEWCADWWSADWHATESPATRIDPRGPETGTARVTKGGSFLCHESYCNRYRVAARTCNTPDSSAAHTGFRCAADP | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)CO)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)c1ccccc1N)C)CC(C)C)CS)CO)CCCNC(=N)N)C)CO)C | 0.04 | 7.39794 | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1ccccc1N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O | 0.571775 |
AGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVATRWYRAPEIMLNTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGY | O=C1N=CC=C(C1)N1CCc2c(C1)c([nH]n2)c1ccncc1 | 0.005 | 8.30103 | O=C1CC(N2CCc3n[nH]c(-c4ccncc4)c3C2)=CC=N1 | 1.150727 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | NS(=O)(=O)c1ccc(cc1)Nc1cc(NC2CCCCC2)nc2n1ncn2 | 0.73 | 6.136677 | NS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3ncnn23)cc1 | -0.236794 |
PSELTPEERSELKNSIAEFHTYQLDPGSCSSLHAQRIHAPPELVWSIVRRFDKPQTYKHFIKSCSVEQNFEMRVGCTRDVIVISGLPANTSTERLDILDDERRVTGFSIIGGEHRLTNYKSVTTVHRFEKENRIWTVVLESYVVDMDTRMFADTVVKLNLQKLATVAEAMARN | N#Cc1ccc(cc1C1CC1)NS(=O)(=O)Cc1ccc(cc1)C | 0.087 | 7.060481 | Cc1ccc(CS(=O)(=O)Nc2ccc(C#N)c(C3CC3)c2)cc1 | 0.355437 |
MDYDELLKYYELHETIGTAKVKLACHILTGEMVAIKIMDKNTLGSDLPRIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGSLAYAAPELIQGKSYLGSEADVWSMGILLYVLMCGFLPFDDDNVMALYKKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLLAKKARG | Fc1ccccc1n1ncc(c1)c1ccncc1OCC1CC[NH2+]CC1 | 0.013 | 7.886056 | Fc1ccccc1-n1cc(-c2ccncc2OCC2CC[NH2+]CC2)cn1 | 0.884696 |
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N)CC1=NC=NC1)NC(=O)[C@H](C(C)C)[NH2+]C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]1[NH2+]CCC1)CC1=NC=NC1)Cc1ccccc1)CC1=NC=NC1)CC(C)C)C | 0.16 | 6.79588 | CC[C@H](C)[C@H](NC(=O)[C@@H]([NH2+]C[C@H](CC(C)C)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]1CCC[NH2+]1)C(C)C)C(=O)N[C@@H](CC1=NC=NC1)C(N)=O | 0.185807 |
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYK | OC(=O)[C@@H](n1cccc1)Cc1ccc(cc1)CCCc1nc(oc1C)c1ccccc1 | 0.185 | 6.732828 | Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1 | 0.145386 |
DMMFHKIYIQKHDNVSILFADIEGFTSLASQCTAQELVMTLNELFARFDKLAAENHCLRIKILGDCYYCVSGLPEARADHAHCCVEMGMDMIEAISLVREMTGVNVNMRVGIHSGRVHCGVLGLRKWQFDVWSNDVTLANHMEAGGKAGRIHITKATLSYLNGDYEVEPGCGGERNAYLKEHSIETFLIL | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@@H]2[C@H]1O[C@@]1(O2)[C@H](C=C(C=C1N(=O)=O)N(=O)=O)N(=O)=O)CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O | 0.1 | 7 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H]2O[C@@]3(O[C@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])=C[C@@H]3[N+](=O)[O-] | 0.316664 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Cc1cc(Br)c(c(c1)C1=NC2=CC=C(CC2=N1)C(=N)N)O | 0.17 | 6.769551 | Cc1cc(Br)c(O)c(C2=NC3=CC=C(C(=N)N)CC3=N2)c1 | 0.168928 |
GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNEGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT | COc1cccc(c1)[C@@H]([C@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CCCNC(=N)N)[NH3+])COP(=O)(O)O)CC(C)C)c1ccccc1 | 16.5 | 4.782516 | COc1cccc([C@H](c2ccccc2)[C@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(=N)N)[C@@H](C)O)c1 | -1.104918 |
MASGKVVKFSYMWTINNFSFCREEMGEVIKSSTFSSGANDKLKWCLRVNPKGLDEESKDYLSLYLLLVSCPKSEVRAKFKFSILNAKGEETKAMESQRAYRFVQGKDWGFKKFIRRDFLLDEANGLLPDDKLTLFCEVSVVQ | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)CCC(=O)O)CO)[C@H](O)C)C(C)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1[NH2+]CCC1)CCC(=O)O)CCC(=O)N)CC(=O)O | 65.5 | 4.183759 | CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O | -1.488769 |
KEIDVSYVKIEEVIGAGEFGEVCRGRLKAPGKKESCVAIKTLYTERQRREFLSEASIMGQFEHPNIIRLEGVVTNSMPVMILTEFMENGALDSFLRLNDGQFTVIQLVGMLRGIASGMRYLAEMSYVHRDLAARNILVNSNLVCKVSDFGLSRFLGGKIPIRWTAPEAIAFRKFTSASDAWSYGIVMWEVMSFGERPYWDMSNQDVINAIEQDYRLPPPPDCPTSLHQLMLDCWQKDRNARPRFPQVVSALDKMIRNPASLKIVA | CS(=O)(=O)c1cccc(c1)Nc1nccc(n1)NC1=CC=CC2=NN=C[C@@H]12 | 0.061 | 7.21467 | CS(=O)(=O)c1cccc(Nc2nccc(NC3=CC=CC4=NN=C[C@@H]34)n2)c1 | 0.454284 |
SMKIDVVTIFPEYLQPVRQSLPGKAIDAGLVDVAVHDLRRWTHDVHKSVDDSPYGGGPGMVMKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWSTEDHLVIACGRYEGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVIIEAVLRLVPGVLSLLEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQSRQRTIERRPDLL | COC(=O)COc1cccc(c1)COC(=O)C1=CN=NC1 | 10 | 5 | COC(=O)COc1cccc(COC(=O)C2=CN=NC2)c1 | -0.965494 |
PTRTLVMTSMPSEKQNVVIQVVDKLKGFSIAPDVCETTTHVLSGKPLRTLNVLLGIARGCWVLSYDWVLWSLELGHWISEEPFELSHHFPAAPLCRSECHLSAGPYRGTLFADQPVMFVSPASSPPVAKLCELVHLCGGRVSQVPRQASIVIGPYSGKKKATVKYLSEKWVLDSITQHKVCAPENYLLS | OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OP(=O)(O)O)NC(=O)[C@@H](NC(=O)[C@H](COP(=O)(O)O)[NH3+])CCC(=O)N | 4.4 | 5.356547 | NC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])COP(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O | -0.736919 |
PCCEVITNVNLPDDNVQSTLSQIENAISDVMGKPLGYIMSNYDYQKNLRFGGSNEAYCFVRITSSNNSALADQITKLLVSNLNVKSRRIYVEFRDNFAFSGSLF | Cc1cc(Oc2cccc(c2)O)cc(n1)c1ccccc1 | 0.039 | 7.408936 | Cc1cc(Oc2cccc(O)c2)cc(-c2ccccc2)n1 | 0.578824 |
GSHMGHELAKQEIRVRVEKDPELGFSISGGVGGRGNPFRPDDDGIFVTRVQPEGPASKLLQPGDKIIQANGYSFINIEHGQAVSLLKTFQNTVELIIVREVSS | OC(=O)CC[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)[C@H](O)C)NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)CNC(=O)[C@H]([C@H](O)C)[NH3+] | 0.15 | 6.823909 | CC(C)[C@H](NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)CNC(=O)[C@@H]([NH3+])[C@@H](C)O)[C@@H](C)O)C(=O)O | 0.203776 |
PFELSGKWITSYIGSSDLEKIGENAPFQVFMRSIEFDDKESKVYLNFFSKENGICEEFSLIGTKQEGNTYDVNYAGNNKFVVSYASETALIISNINVDEEGDKTIMTGLLGKGTDIEDQDLEKFKEVTRENGIPEENIVNIIERDDCPA | CC[C@@H](CCCC(O)(C)C)C | 0.8 | 6.09691 | CC[C@H](C)CCCC(C)(C)O | -0.262288 |
KIRPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKTKAERNILEEVKHPFIVDLIYAFQTGGKLYLILEYLSGGELFMQLEREGIFMEDTACFYLAEISMALGHLHQKGIIYRDLKPENIMLNHQGHVKLTDFGLCKESIHDGTVTHTFCGTIEYMAPEILMRSGHNRAVDWWSLGALMYDMLTGAPPFTGENRKKTIDKILKCKLNLPPYLTQEARDLLKKLLKRNAASRLGAGPGDAGEVQAHPFFRHINWEELLARKVEPPFKPLLQ | C1=N[C@H]2N=NC=C2C(=N1)N1CCC(=CC1)C1=c2ccccc2=NC1 | 0.033 | 7.481486 | C1=N[C@H]2N=NC=C2C(N2CC=C(C3=c4ccccc4=NC3)CC2)=N1 | 0.625334 |
TEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIP | CC(CC(=O)c1ccc(c(c1)O[C@H]1COCC1)OC(F)F)C | 0.065 | 7.187087 | CC(C)CC(=O)c1ccc(OC(F)F)c(O[C@@H]2CCOC2)c1 | 0.436601 |
HMVEEVLEEEEEEYVVEKVLDRRVVKGKVEYLLKWKGFSDEDNTWEPEENLDCPDLIAEFLQSQKTAHETDKS | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)O)C)NC(=O)CNC(=O)CNC(=O)[C@H]([C@H](O)C)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](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[NH+](C)C)CCC(=O)N)C)CCCNC(=N)N)CCCC[NH+](C)C)CO | 1.9 | 5.721246 | C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH+](C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH+](C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O | -0.503118 |
VTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEEQE | Cc1onc(c1c1ccc(c(c1)S(=O)(=O)N[C@@H]1C=C1)C)C | 1.5 | 5.823909 | Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1C=C1 | -0.437303 |
IRTEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGELISDAEADVREDDSYLFDLDNKDGEVYCIDARYYGNISRFINHLCDPNIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQCGSEKCKHSAEAIALEQSR | CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])[NH3+])CCC(=O)N)C)CCCNC(=N)N | 0.54 | 6.267606 | CCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CCCC[NH3+])[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O | -0.152858 |
GTDSLKNSIEKYLKDKKAKVGVAVLGIEDNFKLNVNEKHHYPMQSTYKFHLALAVLDKLDKENISVDKKLFVKKSDLQPNTWSPLKDKYPNGNLELSFSEIIKSTVSHSDNNGCDILFRFVGGTNKVHNFISKLGVKNISIKATEEEMHKAWNVQYTNWTTPDATVQLLKKFYKNEILSKNSYDFLLNTMIETTTGPKRLKGLLPDGTVVAHKTGSSDTNNKGITAATNDIGIITLPNGKHFAIAVYVSDSSEKSDVNEKIIAEICKSVWDYLVK | O=CN1C[C@@H](CC[C@H]1C(=O)N)[NH2+]OS(=O)(=O)O | 1.71 | 5.767004 | NC(=O)[C@@H]1CC[C@@H]([NH2+]OS(=O)(=O)O)CN1C=O | -0.473784 |
HDEIISELRELCLNYIEQDERLSRQKLNFLGQREPRMVLIEGLKLLSRCIEIDSADKSGCTHNHDDKSVETILVESGIVCPGLPLIIPDGYKLIDNSLILLECFVRSTPASFEKKFIEDTNKLACIREDLAVAGVTLVPIVDGRCDYDNSFMPEWANFKFRDLLFKLLEYSNQDEKVFEESEYFRLCES | Clc1ccc(cc1)C[C@@]1(CC[N@@H+](CC1)Cc1ccccc1)C(=O)/C=C(/C(=O)O)\O | 0.51 | 6.29243 | O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CC[NH+](Cc2ccccc2)CC1 | -0.136944 |
QVQLVQSGAEVKRPGSSVTVSCKASGGSFSTYALSWVRQAPGRGLEWMGGVIPLLTITNYAPRFQGRITITADRSTSTAYLELNSLRPEDTAVYYCAREGTTGWGWLGKPIGAFAHWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CCCC[NH3+])CCCC[NH3+])NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)[NH3+])CC1=CN=C2[C@H]1C=CC=C2)Cc1ccccc1)CC(=O)O)CC(=O)N)CC(C)C)Cc1ccc(cc1)O | 0.02 | 7.69897 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@@H]([NH3+])CC(N)=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O | 0.764759 |
VYLDRKLLTLEDKELGSFGTVKKGYYQMKKVVKTVAVKILKPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVNEGHH | C[C@H]1CCCN1c1cccc(n1)Nc1cc(nn2c1ncc2)c1ccccc1 | 0.127 | 6.896196 | C[C@H]1CCCN1c1cccc(Nc2cc(-c3ccccc3)nn3ccnc23)n1 | 0.250118 |
MYTKIIGTGSYLPEQVRTNADLEKMVDTSDEWIVTRTGIRERHIAAPNETVSTMGFEAATRAIEMAGIEKDQIGLIVVATTSATHAFPSAACQIQSMLGIKGCPAFDVAAAAGFTYALSVADQYVKSGAVKYALVVGSDVLARTCDPTDRGTIIIFGDGAGAAVLAASEEPGIISTHLHADGSYGELLTLPNADRVNPENSIHLTMAGNEVFKVAVTELAHIVDETLAANNLDRSQLDWLVPHQANLRIISATAKKLGMSMDNVVVTLDRHGNTSAASVPCALDEAVRDGRIKPGQLVLLEAFGGGFTWGSALVRF | OC(=O)CCCCCn1c(cc2c1ccc(c2)OCc1c(Cl)cccc1Cl)C(=O)O | 7 | 5.154902 | O=C(O)CCCCCn1c(C(=O)O)cc2cc(OCc3c(Cl)cccc3Cl)ccc21 | -0.866189 |
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQH | COc1ccc2c(c1)CCN([C@H]2C(=O)Nc1ccc(c(c1)F)C(C)(C)C)C(=O)Cc1o[nH]c(=O)c1 | 0.0019 | 8.721247 | COc1ccc2c(c1)CCN(C(=O)Cc1cc(=O)[nH]o1)[C@H]2C(=O)Nc1ccc(C(C)(C)C)c(F)c1 | 1.420119 |
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT | CCC[N@@H+]1CC[C@H](CC1)C1=N[C@H]2C(=N1)C=CC=C2C(=O)N | 0.008 | 8.09691 | CCC[NH+]1CCC(C2=N[C@@H]3C(C(N)=O)=CC=CC3=N2)CC1 | 1.01987 |
VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRELTFRVVVGEHNLNQNNGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLAQSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYLPTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQYAVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN | CNS(=O)(=O)Nc1ccc(n(c1=O)CC(=O)N[C@H]([C@@H](C(F)(F)F)O)C(C)C)c1ccccc1 | 0.018 | 7.744728 | CNS(=O)(=O)Nc1ccc(-c2ccccc2)n(CC(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)F)c1=O | 0.794093 |
MTNIQTQLDNLRKTLRQYEYEYHVLDNPSVPDSEYDRLFHQLKALELEHPEFLTSDSPTQRVGAKPLSGFSQIRHEIPMLSLDNAFSDAEFNAFVKRIEDRLILLPKPLTFCCEPKLDGLAVSILYVNGELTQAATRGDGTTGEDITANIRTIRNVPLQLLTDNPPARLEVRGEVFMPHAGFERLNKYALEHNEKTFANPRNAAAGSLRQLDPNITSKRPLVLNAYGIGIAEGVDLPTTHYARLQWLKSIGIPVNPEIRLCNGADEVLGFYRDIQNKRSSLGYDIDGTVLKINDIALQNELGFISKAPRWAIAYKFPA | CC(Oc1nc2nc(nn2cc1C)N)C | 767 | 3.115205 | Cc1cn2nc(N)nc2nc1OC(C)C | -2.173796 |
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHEEDMDDVVDADEYLIPQ | CCC(=O)Nc1cccc(c1)Oc1nc(ncc1Cl)Nc1ccc(cc1OC)N1CC[NH+](CC1)C | 0.014 | 7.853872 | CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CC[NH+](C)CC4)cc3OC)ncc2Cl)c1 | 0.864063 |
CHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSRS | OC[C@@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N)NC(=O)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2C[C@H](CN2C(=O)C)OCCCCCCCCN2C=C(C1)[NH+](CCCCCCCCc1ccccc1)C2 | 0.014 | 7.853872 | CC(=O)N1C[C@H]2C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O)CC1=CN(CCCCCCCCO2)C[NH+]1CCCCCCCCc1ccccc1 | 0.864063 |
LTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPRDARQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWD | FC(CN(S(=O)(=O)c1ccccc1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)(F)F | 0.1 | 7 | O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 0.316664 |
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPK | CCOC(=O)c1sc2c(c1Nc1ccc3c(c1)CC[C@@H]3[NH2+]O)ccnc2 | 0.003 | 8.522879 | CCOC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CC[C@@H]2[NH2+]O | 1.292949 |
MTVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQDQPDYLNAAVALETSLAPEELLNHTQRIELQQGRVRKAERWGPRTLDLDIMLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW | O=C(c1ccccc1C)CSc1[nH]c2c(n1)c(=O)[nH]c(n2)N | 18.9 | 4.723538 | Cc1ccccc1C(=O)CSc1nc2c(=O)[nH]c(N)nc2[nH]1 | -1.142728 |
RTITMHKDSTGHVGFIFKNGKITSIVKDSSAARNGLLTEHNICEINGQNVIGLKDSQIADILSTSGTVVTITIM | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C(C)C)NC(=O)[C@H](CC(=O)O)[NH3+] | 1.9 | 5.721246 | CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | -0.503118 |
GSHMLEDPLRVSPMIREFVQSIDDREWQTQLFALLQKQTYNQVEVDLFELMCKVLDQNLFSQVDWARNTVFFKDLKVDDQMKLLQHSWSDMLVLDHLHHRIHNGLPDETQLNNGQVFNLMSLGLLGVPQLGDYFNELQNKLQDLKFDMGDYVCMKFLILLNPSVRGIVNRKTVSEGHDNVQAALLDYTLTCYPSVNDKFRGLVNILPEIHAMAVRGEDHLYTKHCAGSAPTQTLLMEMLHAKRK | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](/C/1=N/[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C[C@H](CO1)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)[C@H](O)C)CC(C)C)CC(C)C)[C@H](O)C)[NH3+] | 0.99 | 6.004365 | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)/N=C(/[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)OC[C@H](C)C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)O)NC1=O | -0.321617 |
IARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQEGIKM | Cc1cccc(n1)C1=NN=C[C@H]1c1ccc2c(n1)cccn2 | 0.023 | 7.638272 | Cc1cccc(C2=NN=C[C@H]2c2ccc3ncccc3n2)n1 | 0.725847 |
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRW | CSCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CCC(=O)N)C)COP(=O)(O)O)CCC(=O)O)CC(C)C)CO | 0.0112 | 7.950782 | CC[C@H](C)[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O | 0.92619 |
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQ | Oc1ccc2c(c1)ccc1c2N=C2[C@@H]1C(=NC=C2C)Cl | 1.5 | 5.823909 | CC1=CN=C(Cl)[C@H]2C1=Nc1c2ccc2cc(O)ccc12 | -0.437303 |
ERRRRNKMTAYITELSDMVPTCPDKLTILRMAVSHMKSLLTDQELKHLILEAADGFLFIVSCETGRVVYVSDSVTPVLNQPQSEWFGSTLYDQVHPDDVDKLREQLSTSRRSFICRMRCGTPHFVVVHCTGYIKAWFCLVAIGRLQTEFISRHNIEGIFTFVDHRCVATVGYQPQELLGKNIVEFCHPEDQQLLRDSFQQVVKLKGQVLSVMFRFRSKTREWLWMRTSSFTFQNPYSDEIEYIICTNTNV | N#Cc1cc(cc(c1)F)Oc1ccc(c2c1CC([C@H]2O)(F)F)S(=O)(=O)C | 0.167 | 6.777284 | CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2 | 0.173885 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | CCn1c(=O)c(cc2n1c(nn2)c1c(F)cccc1Cl)c1cc(ccc1C)C(=O)NC1CC1 | 0.001 | 9 | CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(F)cccc3Cl)n21 | 1.598822 |
RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPP | Cc1ccc(cc1Nc1ncnn2c1c(C)c(c2)C(=O)N[C@@H](c1ccccc1)C)NC(=O)c1ccnc(c1)N1CCOCC1 | 0.00044 | 9.356547 | Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N[C@H](C)c3ccccc3)c(C)c12 | 1.827397 |
MSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMAEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEECDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCLLYYVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNHPIARAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLV | OCc1cccc(c1)c1nc2cc(sc2c(n1)N1CCOCC1)C[NH+]1CCN(CC1)S(=O)(=O)C | 0.015 | 7.823909 | CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4cccc(CO)c4)nc(N4CCOCC4)c3s2)CC1 | 0.844854 |
ISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA | OC[C@H]1O[C@@H](NC(=O)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O | 370 | 3.431798 | CC(=O)NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -1.970835 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSA | Fc1ccc2c(c1)c(=O)cc(o2)c1ccccc1 | 0.21 | 6.677781 | O=c1cc(-c2ccccc2)oc2ccc(F)cc12 | 0.110096 |
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDVQ | N#Cc1ccccc1NC(=O)[C@@H](n1c(nc2c1cc(F)c(c2)F)c1ccc(cc1)Cl)C1CCCCC1 | 0.062 | 7.207608 | N#Cc1ccccc1NC(=O)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21 | 0.449757 |
EDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSAT | Nc1c2ccccc2nc2c1cccc2 | 0.04 | 7.39794 | Nc1c2ccccc2nc2ccccc12 | 0.571775 |
MKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT | C[NH+](CCC=C1c2ccccc2CCc2c1cccc2)C | 1.65 | 5.782516 | C[NH+](C)CCC=C1c2ccccc2CCc2ccccc21 | -0.463839 |
DAERPREEFTLCRKLGSGYFGEVFEGLWKDRVQVAIKVISRDNLLHQQMLQSEIQAMKKLRHKHILALYAVVSVGDPVYIITELMAKGSLLELLRDSDEKVLPVSELLDIAWQVAEGMCYLESQNYIHRDLAARNILVGENTLCKVGDFGLARLIKEDVYLSHPYKWTAPEALSRGHYSTKSDVWSFGILLHEMFSRGQVPYPGMSNHEAFLRVDAGYRMPCPLECPPSVHKLMLTCWCRDPEQRPCFKALRERLSS | F[C@@H]1CN(CC[C@@H]1Oc1ncc(cc1C(=O)N)c1ncn(c1)C)C(=O)Cc1ccc(cc1)OC(F)(F)F | 0.076 | 7.119186 | Cn1cnc(-c2cnc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c(C(N)=O)c2)c1 | 0.393072 |
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | O=C(NCc1cccc(c1)NS(=O)(=O)O)CCc1cccc(c1)NS(=O)(=O)O | 33.5 | 4.474955 | O=C(CCc1cccc(NS(=O)(=O)O)c1)NCc1cccc(NS(=O)(=O)O)c1 | -1.302089 |
QTGYLTIGQRYQAEINDLENLGEMGQVWKMRFRKTGHVIAVKQMRRSGNKEENKRILMDLDVVLKSHDCPYIVQCFGTFITNTDVFIAMELMGTCAEKLKKRMQGPIPERILGKMTVAIVKALYYLKEKHGVIHRDVKPSNILLDERGQIKLCDFGISGRAAYMAPERIDPIRADVWSLGISLVELATGQFPYKNCKTDFEVLTKVLQEEPPLLPGHMGFSGDFQSFVKDCLTKDHRKRPKYNKLLEHSFIKRYETLEVDVASWFKDVMAKT | CCC(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1)O | 0.0086 | 8.065501 | CCC(=O)N1CCC[C@@H](n2nc(-c3ccc(O)cc3)c3c(N)ncnc32)C1 | 0.999734 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | CCOc1ccc(cc1)c1nc2ccccc2c(=O)[nH]1 | 0.035 | 7.455932 | CCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 | 0.608952 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | Nc1nc(sc1[C@@H](c1cccc(c1)N(=O)=O)O)Nc1ccc(cc1)S(=O)(=O)N | 0.07 | 7.154902 | Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1[C@H](O)c1cccc([N+](=O)[O-])c1 | 0.415968 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | COC[C@H](C(F)(F)F)Oc1cc(C[C@@H]2C[S@@H](O)C[C@@H]([C@H]2O)[NH2+]Cc2cccc(c2)C(C)(C)C)cc(c1N)F | 0.004 | 8.39794 | COC[C@@H](Oc1cc(C[C@@H]2C[S@@H](O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | 1.212854 |
EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | OC(=O)c1cccc(c1)c1ccc(cc1)CNS(=O)(=O)C | 240 | 3.619789 | CS(=O)(=O)NCc1ccc(-c2cccc(C(=O)O)c2)cc1 | -1.850318 |
NQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVT | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CC(C)C)CC(C)C)CCC(=O)N)NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CCC(=O)O)[NH3+])Cc1ccccc1)CCC(=O)O)CC1=NC=NC1 | 0.11 | 6.958607 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O | 0.290128 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTISLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKEE | CCOc1c(cc(cc1Cl)N1CCCCC1)NC(=O)c1cc(C)c(c(c1)C)OCC[NH3+] | 0.072 | 7.142667 | CCOc1c(Cl)cc(N2CCCCC2)cc1NC(=O)c1cc(C)c(OCC[NH3+])c(C)c1 | 0.408125 |
GNMEASEVMKEKGNAAYKGKQWNKAVNFYTEAIKLNGANATYYCNRAAAFLELCCFQQAEQDCTKAMLIDKKNVKAYLRRGTARESLVRYKEAAADFRHALVLEPQNKTAKVAEKRLRKHI | [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)O)CC(=O)O)C(C)C)CCC(=O)O)CCC(=O)O)CCSC)NC(=O)[C@@H](NC(=O)C[NH3+])CO | 3.17 | 5.498941 | CSCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)C[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C | -0.645634 |
Subsets and Splits
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Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.