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
|
|---|---|---|---|---|---|
LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHERLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEML | Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C | 0.000138 | 9.860121 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 2.150227 |
GSHMLGGGLVEIPRAPDIDPLEALMTNPVVPESKRFCWNCGRPVGRSGASEGWCPYCGSPYSFLPQLNPGDIVAGQYEVKGCIAHGGLGWIYLALDRNVNGRPVVLKGLVHSGDAEAQAMAMAERQFLAEVVHPSIVQIFNFVEHTDRHGDPVGYIVMEYVGGQSLKQKLPVAEAIAYLLEILPALSYLHSIGLVYNDLKPENIMLTEEQLKLIDLGAVSRINSFGYLYGTPGFQAPEIVRTGPTVATDIYTVGRTLAALTLDLPTRNGRYVDGLPEDDPVLKTYDSYGRLLRRAIDPDPRQRFTTAEEMSAQLTGVLREVVAQDTGVPRPGLSTIFSPSRSTFGVDLLVAHTDVYLDGQVHAEKLTANEIVTALSVPLVDPTDVAASVLQATVLSQPVQTLDSLRAARHGDFSESVELPLMEVRALLDLGDVAKATRKLDDLAERVGWRWRLVWYRAVAELLTGDYDSATKHFTEVLDTFPGELAPKLALAATAELAGNTDEHKFYQTVWSTNDGVISAAFGLARARSAEGDRVGAVRTLDEVPPTSRHFTTARLTSAVTLLVTEEQIRDAARRVEALPPTEPRVLQIRALVLGGALDWLKDNKASTNHILGFPFTSHGLRLGVEASLRSLARVAPTQRHRYTLVDMANKVRP | O=C(C1CC1)Nc1sc2c(c1C(=O)N)CCCC2 | 0.8 | 6.09691 | NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2 | -0.262288 |
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN | O=Cc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl | 0.52 | 6.283997 | O=Cc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1 | -0.142351 |
AEEKAKAVPLIHQEGNRLYREGHVKEAAAKYYDAIACLKNLQMKEQPGSPEWIQLDQQITPLLLNYCQCKLVVEEYYEVLDHCSSILNKYDDNVKAYFKRGKAHAAVWNAQEAQADFAKVLELDPALAPVVSRELQALEARI | OC(=O)CC[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)CCC(=O)O)C(C)C)CC(=O)O)CC(=O)O)NC(=O)[C@@H]([NH3+])C | 12.3 | 4.910095 | CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)O | -1.02313 |
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGQRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKYGYGAKDVRNLSSRAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGGDIYH | CC(Oc1ccc(cc1F)CC[C@]1(CC(=CC(=O)O1)O)C1CCCC1)C | 0.53 | 6.275724 | CC(C)Oc1ccc(CC[C@@]2(C3CCCC3)CC(O)=CC(=O)O2)cc1F | -0.147654 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(c1ccc(cc1)S(=O)(=O)N)NCc1cc(F)c(c(c1)F)F | 0.0039 | 8.408936 | NS(=O)(=O)c1ccc(C(=O)NCc2cc(F)c(F)c(F)c2)cc1 | 1.219903 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVTFDDSQDKAVLKGGPLDGTYRLLQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTEGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLAECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COc1cc2CN(C=Cc2cc1OS(=O)(=O)N)Cc1cc(OC)c(c(c1)OC)OC | 0.24 | 6.619789 | COc1cc2c(cc1OS(N)(=O)=O)C=CN(Cc1cc(OC)c(OC)c(OC)c1)C2 | 0.072919 |
GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKPGPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDFYVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTGASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILYPYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGSDDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYVLGHL | [NH3+]Cc1cccc(c1)[C@@H](C(=O)O)C[P@](=O)([C@H](C(C)C)NS(=O)(=O)c1cccc2c1nsn2)O | 0.012 | 7.920819 | CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)[P@](=O)(O)C[C@H](C(=O)O)c1cccc(C[NH3+])c1 | 0.906981 |
GFLPKGWEVRHAPNGRPFFIDHNTKTTTWEDPR | 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)C(C)C)CCC(=O)O)C)Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])C | 3.3 | 5.481486 | CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)O | -0.656823 |
DEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIWTLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCL | O[C@@H](C[NH2+]C(C)(C)C)COc1nsnc1N1CCOCC1 | 0.000201 | 9.696804 | CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1 | 2.045528 |
SVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | Cc1ccc(cc1)C[C@@H](CNc1nnc(s1)C1=CC2=CN=N[C@H]2C=C1)[NH3+] | 0.0086 | 8.065501 | Cc1ccc(C[C@H]([NH3+])CNc2nnc(C3=CC4=CN=N[C@H]4C=C3)s2)cc1 | 0.999734 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | N=C(c1sc2c(c1)c(=O)n(cc2c1cccc(c1)C(F)(F)F)C)NC1CCS(=O)(=O)CC1 | 2.51 | 5.600326 | Cn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O | -0.580637 |
NTGLLESQLSRHDQMLSVHDIRLADMDLRFQVLETASYNGVLIWKIRDYKRRKQEAVMGKTLSLYSQPFYTGYFGYKMCARVYLNGDGMGKGTHLSLFFVIMRGEYDALLPWPFKQKVTLMLMDQGSSRRHLGDAFKPDPNSSSFKKPTGEMNIASGCPVFVAQTVLENGTYIKDDTIFIKVIVDTSDLPDP | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])Cc1ccccc1)CC(C)C)C)CCC(=O)O)CCC(=O)N)CCCC[NH3+])CC(=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](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)[NH3+])CCC(=O)N)CS)CC(=O)O | 23.9 | 4.621602 | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O)[C@@H](C)O)[C@@H](C)O | -1.208077 |
KWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ | OCCS(=O)(=O)c1c(NC2CCCCCCC2)c(F)c(c(c1F)F)S(=O)(=O)N | 0.02 | 7.69897 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F | 0.764759 |
MGKLSEHLRYCDSILREMLSKKHAAYAWPFYKPVDAEALELHDYHDIIKHPMDLSTVKRKMDGREYPDAQGFAADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMP | CC(=O)NCCCCCCNC(=O)C | 180 | 3.744728 | CC(=O)NCCCCCCNC(C)=O | -1.770223 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | O=C([C@@H]1CCCN1C(=O)C[NH2+]C1CCCC1)NCc1ccc(cc1)C(=N)N | 0.3 | 6.522879 | N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[NH2+]C2CCCC2)cc1 | 0.010792 |
SVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLR | O=C(C1CC[NH2+]CC1)Nc1cc(Cl)ccc1O | 1,270 | 2.896196 | O=C(Nc1cc(Cl)ccc1O)C1CC[NH2+]CC1 | -2.314198 |
ENLYFQSMPEGLEELLSAPPPDLGAQRRHGWNPKDCSENIEVKEGGLYFERRPVAQSTDGARGKRGYSRGLHAWEISWPLEQRGTHAVVGVATALAPLQTDHYAALLGSNSESWGWDIGRGKLYHQSKGPGAPQYPEVPERLLVVLDMEEGTLGYAIGGTYLGPAFRGLKGRTLYPAVSAVWGQCQVRIRYLGE | CC[C@@H]([C@@H]1NC(=O)CCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(=O)N)CC(=O)N)CC(=O)N)C | 0.007 | 8.154902 | CC[C@H](C)[C@@H]1NC(=O)CCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 1.057047 |
LVHGGPCDKTSHPYQAALYTSGHLLCGGVLIHPLWVLTAAHCKKPNLQVFLGKHNLGQQESSQEQSSVVRAVIHPDYDAASHDQDIMLLRLARPAKLSELIQPLPLERDCSAQTTSCHILGWGKTADGDFPDTIQCAYIHLVSREECEHAYPGQITQNMLCAGDEKYGKDSCQGDSGGPLVCGDHLRGLVSWGNIPCGSKEKPGVYTNVCRYTNWIQKTIQA | CCOc1cccc(c1O)C(=O)Nc1ccc(cc1)C(=N)N | 5.01 | 5.300162 | CCOc1cccc(C(=O)Nc2ccc(C(=N)N)cc2)c1O | -0.773066 |
QGPVHLNYRQKGVIDVFLHAWKGYRKFAWGHDELKPVSRSFSEWFGLGLTLIDALDTMWILGLRKEFEEARKWVSKKLHFEKDVDVNLFESTIRILGGLLSAYHLSGDSLFLRKAEDFGNRLMPAFRTPSKIPYSDVNIGTGVAHPPRSDSTVAEVTSIQLEFRELSRLTGDKKFQEAVEKVTQHIHGLSGKKDGLVPMFINTHSGLFTHLGVFTLGARADSYYEYLLKQWIQGGKQETQLLEDYVEAIEGVRTHLLRHSEPSKLTFVGELAHGRFSAKMDHLVCFLPGTLALGVYHGLPASHMELAQELMETCYQMNRQMETGLSPEIVHFNLYPQPGRRDVEVKPADRHNLLRPETVESLFYLYRVTGDRKYQDWGWEILQSFSRFTRVPSGGYSSINNVQDPQKPEPRDKMESFFLGETLKYLFLLFSDDPNLLSLDAYVFNTEAHPLPIWT | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H]([C@@H]2N1C(=O)C(=O)N2)O | 0.2 | 6.69897 | O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O | 0.12368 |
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYK | OC(=O)[C@@H](n1nccn1)Cc1ccc(cc1)CCCc1nc(oc1C)c1ccccc1 | 0.003 | 8.522879 | Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2nccn2)cc1 | 1.292949 |
SAMDDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL | O=C([C@@H]1CCCN(C1)c1cc(C)nc2n1ncn2)Nc1ccc2c(c1)cccc2 | 0.14 | 6.853872 | Cc1cc(N2CCC[C@@H](C(=O)Nc3ccc4ccccc4c3)C2)n2ncnc2n1 | 0.222984 |
GLVPRGSHMEVVVSFNDLSQPFFVAMRRELEDEAAKLGVKVQVLDAQNNSSKQISDLQAAAVQGAKVVIVAPTDSKALAGAADDLVEQGVAVISVDRNIAGGKTAVPHVGADNVAGGRAMADWVVKTYPAGARVVVITNDPGSSSSIERVKGVHDGLAAGGPAFKIVTEQTANSKRDQALTVTQNILTSMRDTPPDVILCLNDDMAMGALEAVRAAGLDSAKVKVIGFDAIPEALARIKAGEMVATVEQNPGLQIRTALRQAVDKIKSGAALKSVSLKPVLITSGNLTEASRIGEM | O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O | 0.76 | 6.119186 | O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | -0.248007 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT | O=C([C@H]1C[C@](CN1C(=O)Nc1ccc(cc1)Cl)(O)c1ccc(cc1F)F)Nc1ccc(cn1)n1ccccc1=O | 0.0001 | 10 | O=C(Nc1ccc(-n2ccccc2=O)cn1)[C@H]1C[C@](O)(c2ccc(F)cc2F)CN1C(=O)Nc1ccc(Cl)cc1 | 2.239901 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLAVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | COc1cccc(c1)[C@H](c1sc(nc1N)Nc1ccc(cc1)S(=O)(=O)N)O | 0.1 | 7 | COc1cccc([C@@H](O)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)c1 | 0.316664 |
AISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGAAIQKFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSRETNVVLKPGMTFTIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLRKDDTIPAIISHDEA | ONC(=O)c1coc(n1)c1ccccc1C(F)(F)F | 1.9 | 5.721246 | O=C(NO)c1coc(-c2ccccc2C(F)(F)F)n1 | -0.503118 |
MLTMKDIIRDGHPTLRQKAAELELPLTKEEKETLIAMREFLVNSQDEEIAKRYGLRSGVGLAAPQINISKRMIAVLIPDDGSGKSYDYMLVNPKIVSHSVQEAYLPTGEGCLSVDDNVAGLVHRHNRITIKAKDIEGNDIQLRLKGYPAIVFQHEIDHLNGVMFYDHIDKDHPLQPHTDAVEVLE | CCCC[C@@H](C(=O)[C@H](C(C)C)NC(=O)Nc1ccc(cn1)C)CN(C=O)O | 0.0112 | 7.950782 | CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccc(C)cn1)C(C)C | 0.92619 |
MKILVIQGPNLNMLGHRDPRLYGMVTLDQIHEIMQTFVKQGNLDVELEFFQTNFEGEIIDKIQESVGSDYEGIIINPGAFSHTSIAIADAIMLAGKPVIEVHLTNIQAREEFRKNSYTGAACGGVIMGFGPLGYNMALMAMVNILAEMKAFQE | O[C@@H]1C[C@@](O)(C=C([C@H]1O)OCc1cc2c(s1)ccc(c2)C)C(=O)O | 0.13 | 6.886056 | Cc1ccc2sc(COC3=C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]3O)cc2c1 | 0.243617 |
NLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMLAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLPSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK | OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)O)O | 0.01 | 8 | OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O | 0.957743 |
DNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIET | CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)CO)CCC(=O)N)NC(=O)[C@@H](NC(=O)C)CC(=O)O | 0.0124 | 7.906579 | CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(=O)O | 0.897852 |
VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGWVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACALRKKATVFRQQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNAMKLVVQAGLFHGNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYLPEVAPVYFPALEKILELLREILERELYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLTAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESW | O=C1CC(=[N+]2CCOCC2)Nc2c1cccc2c1nnn(c1)Cc1cccc(c1)C(=O)O | 0.019 | 7.721246 | O=C(O)c1cccc(Cn2cc(-c3cccc4c3NC(=[N+]3CCOCC3)CC4=O)nn2)c1 | 0.77904 |
RSVASSKLWMLEFSAFLEQQQDPDTYNKHLFVHIGQSYLEAVDIRQIYDKFPEKKGGLKDLFERGPSNAFFLVKFWADLNTNSSFYGVSSQYESPENMIITCSTKVCSFGKQVVEVETEYARYENGHYSYRIHRSPLCEYMINFIHKLKHLPEKYMMNSVLENFTILQVVTNRDTQETLLCIAYVFEVSASEHGAQHHIYRLVK | CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)CCC(=O)O)CCC(=O)O)CC1=CN=C2[C@@H]1C=CC=C2)Cc1ccccc1)CO)C)CC(C)C)CCC(=O)N)CCCNC(=N)N)C)CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)C | 2.8 | 5.552842 | CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(N)=O | -0.611079 |
ASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPA | CC[C@@]1(CCC(=O)NC1=O)c1ccc(cc1)N | 39 | 4.408936 | CC[C@]1(c2ccc(N)cc2)CCC(=O)NC1=O | -1.344413 |
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYK | O=C1NC(=O)[C@@H](S1)Cc1ccc(cc1)OC[C@@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C | 3.36 | 5.473661 | Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 | -0.66184 |
MDKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKNVVGARRSSWRVVSSIEQKEKKQQMAREYREKIETELRDICNDVLSLLEKFLIPNASQAESKVFYLKMKGDYYRYLAEVAAGDDKKGIVDQSQQAYQEAFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAELDTLSEESYKDSTLIMQLLRDNLTLWTSDT | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)Cc1ccc(cc1)O)COP(=O)(O)O)Cc1[nH]cnc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N | 0.416 | 6.380907 | C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O | -0.080224 |
MDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGSISTKELGKVMRMLGQNPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRSMKDDS | [NH3+]CCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl | 100 | 4 | [NH3+]CCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12 | -1.606573 |
GSHMRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)[C@H](CC)C)CC(=O)N)CC(=O)O)CCCNC(=N)N)CC(C)C)C(C)C)CCCCNC(=O)C)CCCNC(=N)N)CC1=NC=NC1)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)C[NH3+])C | 218 | 3.661544 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)CNC(=O)C[NH3+])C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O | -1.82355 |
SEWSRIAVEFGEQQLNLTELEDFARELAYEGLDPALIIKKLKETGGDDWVKDTKFIIVFALTRGNKIVKASGKMSNSGSKRLMALQEKYGLVERAETRLSITPVRVAQSLPTWTCAAAAALKEYLPVGPAVMNLKVENYPPEMMCMAFGSLIPTAGVSEATTKTLMEAYSLWQDAFTKTINVKMRGASKTEVYNSFRDPLHAAVNSVFFPNDVRVKWLKAKGILGPDGVPSRAAEVAAAAYRNL | O=C(c1ccc(c(c1)N)C)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O | 0.44 | 6.356547 | Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1N | -0.09584 |
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPK | COC(=O)c1oc2c(c1Nc1ccc3c(c1)CC/C/3=N\O)ccnc2 | 0.002 | 8.69897 | COC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CC/C2=N\O | 1.405838 |
SFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNFLSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLDKSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSGYYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEAKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPDLSSDIDTSNFDDLEETFPIPKAFVGNQLPFVGFTYYSNRRY | COc1cccc(c1)CC(=O)Nc1scc(n1)c1ccncc1 | 0.1 | 7 | COc1cccc(CC(=O)Nc2nc(-c3ccncc3)cs2)c1 | 0.316664 |
AAPTATVTPSSGLSDGTVVKVAGAGLQAGTAYDVGQCAWVDTGVLACNPADFSSVTADANGSASTSLTVRRSFEGFLFDGTRWGTVDCTTAACQVGLSDAAGNGPEGVAISFN | C[NH2+][C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1O)O)C)O[C@H]1[C@@H](C=C2/C/1=C\C#C[C@@H]1[C@](C#C2)(O1)[C@H]1COC(=O)O1)OC(=O)c1c(O)ccc2c1cc(OC)cc2C | 0.0001 | 10 | C[NH2+][C@H]1[C@@H](O[C@@H]2/C3=C/C#C[C@H]4O[C@@]4([C@H]4COC(=O)O4)C#CC3=C[C@H]2OC(=O)c2c(O)ccc3c(C)cc(OC)cc23)O[C@H](C)[C@H](O)[C@@H]1O | 2.239901 |
MKRAVITGLGIVSSIGNNQQEVLASLREGRSGITFSQELKDSGMRSHVWGNVKLDTTGLIDRKVVRFMSDASIYAFLSMEQAIADAGLSPEAYQNNPRVGLIAGSGGGSPRFQVFGADAMRGPRGLKAVGPYVVTKAMASGVSACLATPFKIHGVNYSISSACATSAHCIGNAVEQIQLGKQDIVFAGGGEELCWEMACEFDAMGALSTKYNDTPEKASRTYDAHRDGFVIAGGGGMVVVEELEHALARGAHIYAEIVGYGATSDGADMVAPSGEGAVRCMKMAMHGVDTPIDYLNSHGTSTPVGDVKELAAIREVFGDKSPAISATKAMTGHSLGAAGVQEAIYSLLMLEHGFIAPSINIEELDEQAAGLNIVTETTDRELTTVMSNSFGFGGTNATLVMRKL | C/C=C/C(=C/[C@@]1(C)SC(=O)C(=C1O)C)/C | 500 | 3.30103 | C/C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O | -2.054668 |
SLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLGPVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTWKDAIRTILPSAAEELESFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKEGKNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEMGEEVLKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPCQPGVKTATRVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMKNLPLQVKANRVLISPAGNSEIELDAIYPGENIQINFLEISTDGKEWKTVDLKQKSRLSAGLQKAPVKFVRFTVSDRQFVLTIEK | OC[C@H]1O[C@@H]([NH2+]OC(=O)Nc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C | 0.17 | 6.769551 | CC(=O)N[C@H]1[C@H]([NH2+]OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 0.168928 |
NEDMPVERILEAELAVEPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP | C=CCc1ccc(c(c1)c1cc(/C=C/C)ccc1O)O | 45.700001 | 4.340084 | C=CCc1ccc(O)c(-c2cc(/C=C/C)ccc2O)c1 | -1.388552 |
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMISIVTHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG | C[C@@H]1CCN(C[C@@H]1N(C1=NC=NC2=NC=C[C@@H]12)C)C(=O)N1CCCC1 | 0.1236 | 6.907981 | C[C@@H]1CCN(C(=O)N2CCCC2)C[C@@H]1N(C)C1=NC=NC2=NC=C[C@H]21 | 0.257673 |
ELPEDPRWELPRDRLVLGKPLGEGCFGQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPGLEYSYNPSPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE | C=CC(=O)N1CC[C@@H](C1)n1nc(c2c1ncnc2N)C#Cc1cc(OC)cc(c1)OC | 0.0039 | 8.408936 | C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1 | 1.219903 |
SNAEAMAALKLVPNNADFAFQFFREVTQEAPNKNIFYSPVSISTAFAMLALGARSATQSQILEGLAFNLTEIQEKEIHEGFHNLIHMLNHPEGGVQLNMMNAIFVTAALALLRKFLDDAKALYQLEAFTTDFNKPTEAEKQINDYIERKTHGKITNLVKDMDPQTVMLLASFVYFKGSWEKPFEAEHTEEREFFVDAETTVKVPMMYQMGRFDFYFDEELSCTVVRLHYNGSATAFLVLPAKGKMKQLEQTLDKETIQKWSDHLFQRFMNLYFPKFSISGSYEISNTLRKMGIVDVFTNQADLSGITGSPDLKVSKVVHKASLDVDEKGTTAVEIMPISFPPTIEFSHPFLMLIFDRDTNSTLFIGKIVNPTI | OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C | 0.0022 | 8.657578 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | 1.379302 |
QIQLVQSGPELKKPGETVKISCKASGYAFTNYGVNWVKEAPGKELKWMGWINIYTGEPTYVDDFKGRFAFSLETSASTAYLEINNLKNEDTATYFCTRGDYVNWYFDVWGAGTTVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSPRPSETVTCNVAHPASSTKVDKKIVPR | O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C | 0.001 | 9 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 1.598822 |
MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRTMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHTYYLEKANKIKSEETHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRGLWDSFRQSERAA | Clc1ccc(cc1)C[C@@]1(CC[N@H+](CC1)Cc1ccccc1)C(=O)CC(=O)C(=O)O | 0.43 | 6.366531 | O=C(O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CC[NH+](Cc2ccccc2)CC1 | -0.089439 |
KYFMSSVRRMPLNRAKALCSELQGTVATPRNAEENRAIQNVAKDVAFLGITDQRTENVFEDLTGNRVRYTNWNEGEPNNVGSGENCVVLLTNGKWNDVPCSDSFLVVCEFS | O[C@@H]1[C@H](C)O[C@@H]([C@H]([C@@H]1O)O)O | 21,700 | 1.66354 | C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O | -3.104428 |
MSTPFGLDLGNNNSVLAVARNRGIDIVVNEVSNRSTPSVVGFGPKNRYLGETGKNKQTSNIKNTVANLKRIIGLDYHHPDFEQESKHFTSKLVELDDKKTGAEVRFAGEKHVFSATQLAAMFIDKVKDTVKQDTKANITDVCIAVPPWYTEEQRYNIADAARIAGLNPVRIVNDVTAAGVSYGIFKTDLPEGEEKPRIVAFVDIGHSSYTCSIMAFKKGQLKVLGTACDKHFGGRDFDLAITEHFADEFKTKYKIDIRENPKAYNRILTAAEKLKKVLSANTNAPFSVESVMNDVDVSSQLSREELEELVKPLLERVTEPVTKALAQAKLSAEEVDFVEIIGGTTRIPTLKQSISEAFGKPLSTTLNQDEAIAKGAAFICAIHSPTLRVRPFKFEDIHPYSVSYSWDKQVEDEDHMEVFPAGSSFPSTKLITLNRTGDFSMAASYTDITQLPPNTPEQIANWEITGVQLPEGQDSVPVKLKLRCDPSGLHTIEEAYTIEDIEVEEPIPLPEDAPEDAEQEFKKVTKTVKKDDLTIVAHTFGLDAKKLNELIEKENEMLAQDKLVAETEDRKNTLEEYIYTLRGKLEEEYAPFASDAEKTKLQGMLNKAEEWLYDEGFDSIKAKYIAKYEELASLGNIIRGRYLAKEEEK | O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 0.2 | 6.69897 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | 0.12368 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | O=Cc1ccc(cc1)NC(=N)N | 10,000 | 2 | N=C(N)Nc1ccc(C=O)cc1 | -2.888731 |
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRER | C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](C2)OC1c2ccccc2CCc2c1cccc2 | 0.5 | 6.30103 | C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2 | -0.131431 |
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETNKFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFDKSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA | O=C(N[C@H](C(=O)O)CCC(=O)O)N[C@H](C(=O)O)CCCC(=O)Nc1ccc(cc1)F | 0.00035 | 9.455932 | O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)cc1)C(=O)O)C(=O)O | 1.89111 |
DEQQSQAVAPVYVGGFLARYDQSPDEAELLLPRDVVEHWLHAQLSVALPLNINHDDTAVVGHVAAMQSVRDGLFCLGCVTSPRFLEIVRRASEKSELVSRGPVSPLQPDKVVEFLSGSYAGLSLSSRRCDDVEQTTPFKHVALCSVGRRRGTLAVYGRDPEWVTQRFPDLTAADRDGLRAQWQSGDPFRSDSYGLLGNSVDALYIRERLPKLRYDKQLVGVTERESYVKA | [NH3+]CCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@@H](c1ccccc1)CC)O)C)CC(=O)N(C)C | 0.05 | 7.30103 | CC[C@@H](NC(=O)[C@@H](O)[C@H](C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC[NH3+])C(C)(C)C)C(C)(C)C)c1ccccc1 | 0.509648 |
SHRYVETMLVADQSMAEFHGSGLKHYLLTLFSVAARLYKHPSIRNSVSLVVVKILVIHDEQKGPEVTSNAALTLRNFCNWQKQHNPPSDRDAEHYDTAILFTRQDLCGSQTCDTLGMADVGTVCDPSRSCSVIEDDGLQAAFTTAHELGHVFNMPHDDAKQCASLNDSHMMASMLSNLDHSQPWSPCSAYMITSFLDNGHGECLMDKPQNPIQLPGDLPGTSYDANRQCQFTFGEDSKHCPTCSTLWCTGVLVCQTKHFPWADGTSCGEGKWCINGKCVNKLVP | O=CN([C@](CS(=O)(=O)N1CC[C@H](CC1)CCc1c(C)noc1C)(C[C@@H](c1ncc(cn1)F)C)C)O | 0.00069 | 9.161151 | Cc1noc(C)c1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1 | 1.702132 |
SLVPVYIYSPEYVSMCDSLIPKRASMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHVVI | ONC(=O)/C=C/C(=C/[C@H](C(=O)c1ccc(cc1)N(C)C)C)/C | 0.13 | 6.886056 | CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 | 0.243617 |
AICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLHLDSERKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELLHRKTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFHVKIADFGLTIIYMPPENYEASIKHDIYSYAVITWEVLSRKQPFEDVTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERPSFLKCLIELEPVLRTFEEITFLEAVIQLK | Fc1ccc(cc1)C1=NC(=N[C@@H]1c1ccncc1)c1ccc(cc1)[S@H](O)C | 0.2 | 6.69897 | C[S@@H](O)c1ccc(C2=N[C@H](c3ccncc3)C(c3ccc(F)cc3)=N2)cc1 | 0.12368 |
MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGLQ | Nc1ncc2c(n1)nc(c(c2)c1ccccc1)N1CCCC1 | 0.15 | 6.823909 | Nc1ncc2cc(-c3ccccc3)c(N3CCCC3)nc2n1 | 0.203776 |
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPGD | OC(=O)c1ccc(cc1)Cn1c(=O)c2cc(C#CCc3ccccc3)ccc2n(c1=O)C | 0.00067 | 9.173925 | Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21 | 1.710321 |
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNAL | Nc1cccc(c1)B(O)O | 7.3 | 5.136677 | Nc1cccc(B(O)O)c1 | -0.877873 |
MYTKIIGTGSYLPEQVRTNADLEKMVDTSDEWIVTRTGIRERHIAAPNETVSTMGFEAATRAIEMAGIEKDQIGLIVVATTSATHAFPSAACQIQSMLGIKGCPAFDVAAACAGFTYALSVADQYVKSGAVKYALVVGSDVLARTCDPTDRGTIIIFGDGAGAAVLAASEEPGIISTHLHADGSYGELLTLPNAIHLTMAGNEVFKVAVTELAHIVDETLAANNLDRSQLDWLVPHQANLRIISATAKKLGMSMDNVVVTLDRHGNTSAASVPCALDEAVRDGRIKPGQLVLLEAFGGGFTWGSALVRF | OCc1ccc(c(c1)c1ccc(nc1)N1CCC(CC1)C(=O)O)F | 0.53 | 6.275724 | O=C(O)C1CCN(c2ccc(-c3cc(CO)ccc3F)cn2)CC1 | -0.147654 |
EINPKFKDLRAYYTKPSLEFKNEIGIILKKWTTIRFMNVVPDYFIYKIALVGKDDKKYGEGVHRNVDVFVVLEENNYNLEKYSVGGITKSNSKKVDHKAGVRITKEDNKGTISHDVSEFKITKEQISLKELDFKLRKQLIEKNNLYGNVGSGKIVIKMKNGGKYTFELHKKLQENRMADVIDGTNIDNIEVNIK | OC[C@H]([C@H]([C@@H]1O[C@](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)C)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O | 0.087 | 7.060481 | CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 0.355437 |
ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEDAADGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNRRTHHDGAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIYTRVASYAAWIDSVLA | O=C([C@@H]1SCCN1C(=O)Cn1nc(c2c1nccc2)C(=O)N)Nc1cccc(n1)Br | 0.01885 | 7.724689 | NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12 | 0.781246 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1CC[C@H]1OC[C@H]([NH2+]C1)COC(=O)NCc1ccccc1 | 0.0061 | 8.21467 | COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1C[NH2+][C@H](COC(=O)NCc2ccccc2)CO1)C(c1ccccc1)c1ccccc1 | 1.095363 |
MMFHKIYIQKHDNVSILFADIEGFTSLASQCTAQELVMTLNELFARFDKLAAENHCLRIKILGDCYYCVSGLPEARADHAHCCVEMGMDMIEAISLVREMTGVNVNMRVGIHSGRVHCGVLGLRKWQFDVWSNDVTLANHMEAGGKAGRIHITKATLSYLNGDYEVEPGCGGERNAYLKEHSIETFLIL | C/N=C/1\CCCC=C1C(=O)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 | 0.13 | 6.886056 | C/N=C1\CCCC=C1C(=O)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O | 0.243617 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL | O=C1Nc2c(/C/1=C\1/Nc3c(C1=O)cccc3)cc(cc2)S(=O)(=O)O | 0.035 | 7.455932 | O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1/Nc2ccccc2C1=O | 0.608952 |
HKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYAEAKDVFLGMFLYEYARRHPDYSVVLLLRLAKTYETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFEQLGEYKFQNALLVRYTKKVPQVSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDYLSVVLNQLCVLHEKTPVSDRVTKCCTESLVNRRPCFSALEVDETYVPKEFNAETFTFHADICTLSEKERQIKKQTALVELVKHKPKATKEQLKAVMDDFAAFVEKCCKADDKETCFAEEGKKLVAASQAALGL | CC(=O)C[C@@H](c1c(=O)oc2c(c1O)cccc2)c1ccccc1 | 3.8 | 5.420217 | CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O | -0.696102 |
GQLALFSVSDKTGLVEFARNLTALGLNLVASGGTAKALRDAGLAVRDVSELTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMARLDFNLIRVVACNLYPFVKTVASPGVTVEEAVEQIDIGGVTLLRAAAKNHARVTVVCEPEDYVVVSTEMQSSESKDTSLETRRQLALKAFTHTAQYDEAISDYFRKQYSKGVSQMPLRYGMNPHQTPAQLYTLQPKLPITVLNGAPGFINLCDALNAWQLVKELKEALGIPAAASFKHVSPAGAAVGIPLSEDEAKVCMVYDLYKTLTPISAAYARARGADRMSSFGDFVALSDVCDVPTAKIISREVSDGIIAPGYEEEALTILSKKKNGNYCVLQMDQSYKPDENEVRTLFGLHLSQKRNNGVVDKSLFSNVVTKNKDLPESALRDLIVATIAVKYTQSNSVCYAKNGQVIGIGAGQQSRIHCTRLAGDKANYWWLRHHPQVLSMKFKTGVKRAEISNAIDQYVTGTIGEDEDLIKWKALFEEVPELLTEAEKKEWVEKLTEVSISSDAFFPFRDNVDRAKRSGVAYIAAPSGSAADKVVIEACDELGIILAHTNLRLFHH | CC[C@@]1(C)CC(=CNC1=O)c1ccc(s1)S(=O)(=O)Nc1cc2c(=O)[nH]ccc2cc1F | 0.005 | 8.30103 | CC[C@@]1(C)CC(c2ccc(S(=O)(=O)Nc3cc4c(=O)[nH]ccc4cc3F)s2)=CNC1=O | 1.150727 |
ENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYSEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS | S=c1[nH]c2ccccc2c(=O)[nH]1 | 324 | 3.489455 | O=c1[nH]c(=S)[nH]c2ccccc12 | -1.933872 |
SDKTFLENNQYTDEGVKVYEFIFGENYISSGGLEATKKILSDIELNENSKVLDIGSGLGGGCMYINEKYGAHTHGIDICSNIVNMANERVSGNNKIIFEANDILTKEFPENNFDLIYSRDAILHLSLENKNKLFQKCYKWLKPTGTLLITDYCATEKENWDDEFKEYVKQRKYTLITVEEYADILTACNFKNVVSKDLSDYWNQLLEVEHKYLHENKEEFLKLFSEKKFISLDDGWSRKIKDSKRKMQRWGYFKATKN | CC[NH+](Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC | 1,350 | 2.869666 | CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O | -2.331206 |
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICD | OC[C@H]([C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[NH+]1CCOCC1)CCc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)O)C | 1.686 | 5.773142 | CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)C[NH+]1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CO | -0.469849 |
MELTLYNGEKKTFYSRPNNHDNCWLNAILQLFRYVEEPFFDWVYSSPENLTLEAIKQLEDLTGLELHEGGPPALVIWNIKHLLHTGIGTASRPSEVCVVDGTDMCLADFHAGIFLKGQEHAVFACVTSNGWYAIDDEDFYPWTPDPSDVLVFVPYDQEP | NC(=N)NCCCCNC(=O)[C@H](NC(=O)[C@H](CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)CCCNC(=N)N)O)CC(C)C | 0.03 | 7.522879 | CC(C)C[C@@H](NC(=O)[C@@H](O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O)C(=O)NCCCCNC(=N)N | 0.65187 |
MNANLFARLFDKLDDPHKLAIETAAGDKISYAELVARAGRVANVLVARGLQVGDRVAAQTEKSVEALVLYLATVRAGGVYLPLNTAYTLHELDYFITDAEPKIVVCDPSKRDGIAAIAAKVGATVETLGPDGRGSLTDAAAGASEAFATIDRGADDLAAILYTSGTTGRSKGAMLSHDNLASNSLTLVDYWRFTPDDVLIHALPIYHTHGLFVASNVTLFARGSMIFLPKFDPDKILDLMARATVLMGVPTFYTRLLQSPRLTKETTGHMRLFISGSAPLLADTHREWSAKTGHAVLERYGMTETNMNTSNPYDGDRVPGAVGPALPGVSARVTDPETGKELPRGDIGMIEVKGPNVFKGYWRMPEKTKSEFRDDGFFITGDLGKIDERGYVHILGRGKDLVITGGFNVYPKEIESEIDAMPGVVESAVIGVPHADFGEGVTAVVVRDKGATIDEAQVLHGLDGQLAKFKMPKKVIFVDDLPRNTMGAVQKNVLRETYKDIYK | 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 | 0.31 | 6.508638 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | 0.001662 |
PITAYSQQTRGLLGCIITSLTGRDKNQVDGEVQVLSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWPAPPGARSMTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHVVGIFRAAVCTRGVAKAVDFIPVESM | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)CC)C)Oc1nccc2c1cc(Br)cc2)C(=O)NS(=O)(=O)C1CC1 | 0.002 | 8.69897 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccc(Br)cc23)CN1C(=O)[C@@H](C)NC(=O)CC)C(=O)NS(=O)(=O)C1CC1 | 1.405838 |
PKITLLTLIKTAEHWARQDIRTIEDSKLRALLTLCAVMTRKFSKSQLSLLCETHLRREGLGQDQAEPVLEVYQRLHSDKGGSFEAALWQQWDRQSLIMFITAFLNIALQLPCESSAVVVSGLRTLVP | CC(C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccccc1)[NH3+])C | 0.75 | 6.124939 | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(C)C)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O | -0.244319 |
KWDYKNKENGPHRWDKLHKDFEVCKSGKSQSPINIEHYYHTQDKADLQFKYAASKPKAVFFTHHTLKASFEPTNHINYRGHDYVLDNVHFHAPMEFLINNKTRPLSAHFVHKDAKGRLLVLAIGFEEGKENPNLDPILEGIQKKQNFKEVALDAFLPKSINYYHFNGSLTAPPCTEGVAWFVIEEPLEVSAKQLAEIKKRMKNSPNQRPVQPDYNTVIIKSSAETR | CC(c1ccc(cc1)S(=O)(=O)N[C@@H]1SC(=N[NH+]1C)S(=O)(=O)N)(C)C | 0.0082 | 8.086186 | C[NH+]1N=C(S(N)(=O)=O)S[C@H]1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 | 1.012995 |
VYLDRKLLTLEDKELGFGTVKKGYYQMKKVVKTVAVKILKPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVTDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVNHHHH | NC(=O)c1cnc(nc1Nc1cccc(c1)n1nccn1)N[C@@H]1CCCC[C@@H]1[NH3+] | 0.013 | 7.886056 | NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2[NH3+])nc1Nc1cccc(-n2nccn2)c1 | 0.884696 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDCG | Nc1cccc(n1)Cn1c(ccc1c1ccccc1Cl)c1ccc(cc1)Oc1cncnc1 | 0.1 | 7 | Nc1cccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1 | 0.316664 |
EITCQENLPFTCGNTDALNSSSFSSDFIFGVASSAYQIEGTIGRGLNIWDGFTHRYPNKSGPDHGNGDTTCDSFSYWQKDIDVLDELNATGYRFSIAWSRIIPRGKRSRGVNEKGIDYYHGLISGLIKKGITPFVTLFHWDLPQTLQDEYEGFLDPQIIDDFKDYADLCFEEFGDSVKYWLTINQLYSVPTRGYGSALDAPGRCSPTVDPSCYAGNSSTEPYIVAHHQLLAHAKVVDLYRKNYTHQGGKIGPTMITRWFLPYNDTDRHSIAATERMKEFFLGWFMGPLTNGTYPQIMIDTVGERLPSFSPEESNLVKGSYDFLGLNYYFTQYAQPSPNPVNSTNHTAMMDAGAKLTYINASGHYIGPLFEKDKADSTDNIYYYPKGIYSVMDYFKNKYYNPLIYVTENGISTPGDENRNQSMLDYTRIDYLCSHLCFLNKVIKEKDVNVKGYLAWALGDNYEFNKGFTVRFGLSYIDWNNVTDRDLKKSGQWYQSFISP | OC[C@H]1N[C@@H](NO)[C@@H]([C@H]([C@@H]1O)O)O | 600 | 3.221849 | OC[C@H]1N[C@@H](NO)[C@H](O)[C@@H](O)[C@@H]1O | -2.105429 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | COc1cccc(n1)c1cc(F)ccc1[C@@H]1NC(=O)c2c(C1)nc(nc2C)N | 0.013 | 7.886056 | COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1 | 0.884696 |
AFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQFVHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMISYGGADYKRITVKVNAPYAAALEHHHH | O=C(CC(=O)O)C[NH2+]Cc1cc(F)c(cc1F)OCc1cccc(c1C)c1ccc2c(c1)OCCO2 | 0.08 | 7.09691 | Cc1c(COc2cc(F)c(C[NH2+]CC(=O)CC(=O)O)cc2F)cccc1-c1ccc2c(c1)OCCO2 | 0.378791 |
SVYPKALRDEYIMSKTLGSEVKLAFERKTCKKVAIKIISKNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVL | O=C(c1ccc2c(c1)nccn2)NCc1ccco1 | 11.7 | 4.931814 | O=C(NCc1ccco1)c1ccc2nccnc2c1 | -1.009206 |
EFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEA | O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CN2C1=CC=C(C2)C(=O)NCc1ccc(cc1)S(=O)(=O)c1cc(F)cc(c1)F)COP(=O)(O)O | 0.005 | 8.30103 | O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)C1=CC=C2N(C=CN2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C1 | 1.150727 |
KPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQAPIVNAPEGGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFE | OC(=O)Cc1cc(Cl)c(c(c1)Cl)Oc1ccc(c(c1)C(C)C)O | 0.37 | 6.431798 | CC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)ccc1O | -0.047598 |
DFHWEEYLKETGSISAPSECFRQSQIPPVNDFKVGMKLEARDPRNATSVCIATVIGITGARLRLRLDGSDNRNDFWRLVDSPDIQPVGTCEKEGDLLQPPLGYQMNTSSWPMFLLETLNGSEMASATLFKKEPPKPPLNNFKVGMKLEAIDKKNPYLICPATIGDVKGDEVHITFDGWSGAFDYWCKYDSRDIFPAGWCRLTGDVLQPPGT | CCC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)O)CCCC[NH2+]C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CC1=NC=NC1)CCCNC(=N)N)CC(C)C)CC(C)C | 102 | 3.9914 | CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CCCC[NH2+]C)C(=O)NCC(=O)O | -1.612086 |
KTPDDVFKLAKDEKVEYVDVRFCDLPGIMQHFTIPASAFDKSVFDDGLAFDGSSIRGFQSDMLLLPDPETARIDPFRAAKTLNINFFVHDPFTLEPYSRDPRNIARKAENYLISTGIADTAYFGAEAEFYIFDSVSFDSRANGSFYEVDAISGWWNTGAATEADGSPNRGYKVRHKGGYFPVAPNDQYVDLRDKMLTNLINSGFILEKGHHEVGSGGQAEINYQFNSLLHAADDMQLYKYIIKNTAWQNGKTVTFMPKPLFGDNGSGMHCHQSLWKDGAPLMYDETGYAGLSDTARHYIGGLLHHAPSLLAFTNPTVNSYKRLVPGYEAPINLVYSQRNRSACVRIPITGSNPKAKRLEFRSPDSSGNPYLAFSAMLMAGLDGIKNKIEPQAPVDKDAASIPQTPTQLSDVIDRLEADHEYLTEGGVFTNDLIETWISFKRENEIEPVNIRPHPYEFALYYDV | Clc1ccc(cc1Cl)Cn1c(=O)n(C)c2c(c1=O)n(C)c(n2)N1CCOCC1 | 2.5 | 5.60206 | Cn1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C | -0.579526 |
MASETFEFQAEITQLMSLIINTVYSNKEIFLRELISNASDALDKIRYKSLSDPKQLETEPDLFIRITPKPEQKVLEIRDSGIGMTKAELINNLGTIAKSGTKAFMEALSAGADVSMIGQFGVGFYSLFLVADRVQVISKSNDDEQYIWESNAGGSFTVTLDEVNERIGRGTILRLFLKDDQLEYLEEKRIKEVIKRHSEFVAYPIQLVVTKEVE | O=C1CCCCC/C=C/CCN(C(=O)c2c(C1)c(Cl)c(cc2O)O)C | 144 | 3.841638 | CN1CC/C=C/CCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O | -1.708096 |
KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDFKNRELQIMRKLDHCNIVRLRYFFYSSDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHA | O=C(C1CC1)Nc1nccc(c1)c1ccc2c(c1)cncc2 | 0.074 | 7.130768 | O=C(Nc1cc(-c2ccc3ccncc3c2)ccn1)C1CC1 | 0.400497 |
KRRVVVTGLGMLSPVGNTVESTWKALLAGQSGISLIDHFDTSAYATKFAGLVKDFNCEDIISRKEQRKMDAFIQYGIVAGVQAMQDSGLEITEENATRIGAAIGSGIGGLGLIEENHTSLMNGGPRKISPFFVPSTIVNMVAGHLTIMYGLRGPSISIATAATSGVHNIGHAARIIAYGDADVMVAGGAEKASTPLGVGGFGAARALSTRNDNPQAASRPWDKERDGFVLGDGAGMLVLEEYEHAKKRGAKIYAELVGFGMSSDAYHMTSPPENGAGAALAMANALRDAGIEASQIGYVNAHGTSTPAGDKAEAQAVKTIFGEAASRVLVSSTKSMTGHLLGAAGAVESIYSILALRDQAVPPTINLDNPDEGCDLDFVPHEARQVSGMEYTLCNSFGFGGTNGSLIFKKI | O=C(Nc1c(O)ccc(c1O)C(=O)O)CC[C@]1(C)C(=O)C=C[C@@]23[C@H]1C[C@H](C[C@H]3O)C(=C)C2 | 0.789 | 6.102923 | C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1C[C@H]3O | -0.258433 |
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | 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[NH+](C)C | 77 | 4.113509 | 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)O)[C@@H](C)O)[C@@H](C)O | -1.533804 |
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQH | COc1ccc(cc1)[C@@H](N(C(=O)c1o[nH]c(=O)c1)C)C(=O)Nc1ccc(cc1)[Si](C)(C)C | 0.06 | 7.221849 | COc1ccc([C@H](C(=O)Nc2ccc([Si](C)(C)C)cc2)N(C)C(=O)c2cc(=O)[nH]o2)cc1 | 0.458886 |
MVEKCWKLMDKVVRLCQNPKLALKNSPPYILDLLPDTYQHLRTILSRYEGKMETLGENEYFRVFMENLMKKTKQTISLFKEGKERMYEENSQPRRNLTKLSLIFSHMLAELKGIFPSGLFQGDTFRITKADAAEFWRKAFGEKTIVPWKSFRQALHEVHPISSGLEAMALKSTIDLTCNDYISVFEFDIFTRLFQPWSSLLRNWNSLAVTHPGYMAFLTYDEVKARLQKFIHKPGSYIFRLSCTRLGQWAIGYVTADGNILQTIPHNKPLFQALIDGFREGFYLFPDGRNQNPDLT | OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@H](O)C)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])Cc1ccccc1)CC(C)C)CCC(=O)N)CCCNC(=N)N)Cc1ccc(cc1)OP(=O)(O)O)COP(=O)(O)O | 25.799999 | 4.58838 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O | -1.229375 |
MSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVRTT | C[NH2+][C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2c1cccc2)Oc1ccccc1)C | 0.005 | 8.30103 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C | 1.150727 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLAATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | CCOC(=O)n1ccc2c1cc(cc2)C(=O)Nc1cc(ccc1C)C(=O)N[C@@H]1C=C1 | 0.023 | 7.638272 | CCOC(=O)n1ccc2ccc(C(=O)Nc3cc(C(=O)NC4C=C4)ccc3C)cc21 | 0.725847 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQATTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | N=C1SC[C@H]2[C@@](N1)(OCC2)c1cc(ccc1F)NC(=O)c1ccc(cn1)Br | 0.033 | 7.481486 | N=C1N[C@@]2(c3cc(NC(=O)c4ccc(Br)cn4)ccc3F)OCC[C@H]2CS1 | 0.625334 |
SELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMA | OC(=O)Cc1ccccc1NC(=O)c1ccc(cc1)Cc1c[nH]c2c1c(=O)[nH]c(=N)[nH]2 | 16 | 4.79588 | N=c1[nH]c(=O)c2c(Cc3ccc(C(=O)Nc4ccccc4CC(=O)O)cc3)c[nH]c2[nH]1 | -1.096351 |
KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSL | CC(=O)N1CCc2c(C1)c(nn2[C@@H]1COCC1)N1CCCc2c1ccc(c2)c1cnn(c1)C | 0.016 | 7.79588 | CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1 | 0.826886 |
ELRVGNRYRLGRKIGSDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNML | OCc1nccc(c1)c1c[nH]nc1c1ccc(cc1)F | 0.0142 | 7.847712 | OCc1cc(-c2c[nH]nc2-c2ccc(F)cc2)ccn1 | 0.860114 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNVIGRNLLTQIGATLNF | NC(=O)C[C@@H](C(=O)N[C@H]([C@@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2 | 0.0043 | 8.366531 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 1.192718 |
Subsets and Splits