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
|
|---|---|---|---|---|---|
GAGQIQVLEGLEAVRKRPGMYIGSTSERGLHHLVWEIVDNSIDEALAGYANQIEVVIEKDNWIKVTDNGRGIPVDIQEKMGRPAVEVILTSSVVNALSQDLEVYVHRNETIYHQAYKKGVPQFDLKEVGTTDKTGTVIRFKADGEIFTETTVYNYETLQQRIRELAFLNKGIQITLRDERDEENVREDSYHYE | CCCc1c(O)ccc2c1N=N[C@@H]2c1cnc(s1)c1cnc(c(c1)O)C(=O)O | 0.013 | 7.886056 | CCCc1c(O)ccc2c1N=N[C@@H]2c1cnc(-c2cnc(C(=O)O)c(O)c2)s1 | 0.884696 |
MESLTLQPIARVDGTINLPGSKSVSNRALLLAALAHGKTVLTNLLDSDDVRHMLNALTALGVSYTLSADRTRCEIIGNGGPLHAEGALELFLGNAGTAMRSLAAALCLGSNDIVLTGEPRMKERPIGHLVDALRLGGAKITYLEQENYPPLRLQGGFTGGNVDVDGSVSSQFLTALLMTAPLAPEDTVIRIKGDLVSKPYIDITLNLMKTFGVEIENQHYQQFVVKGGQSYQSPGTYLVEGDASSASYFLAAAAIKGGTVKVTGIGRNSMQGDIRFADVLEKMGATICWGDDYISCTRGELNAIDMDMNHIPDAAMTIATAALFAKGTTTLRNIYNWRVKETDRLFAMATELRKVGAEVEEGHDYIRITPPEKLNFAEIATYNDHRMAMCFSLVALSDTPVTILDPKCTAKTFPDYFEQLARISQAA | OC(=O)C[NH2+]CP(=O)(O)O | 5.5 | 5.259637 | O=C(O)C[NH2+]CP(=O)(O)O | -0.799046 |
SQSNRELVVDFLSYKLSQKGYSWSQTESEAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGN | OC(=O)c1nc(sc1CCCCc1ccccc1)c1ccc2c(c1)c(ccc2)/N=N/c1nc2c(s1)cccc2 | 0.0015 | 8.823909 | O=C(O)c1nc(-c2ccc3cccc(/N=N/c4nc5ccccc5s4)c3c2)sc1CCCCc1ccccc1 | 1.485933 |
QYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAPPPSSQF | O=C(NCC(=O)O)CNC(=O)c1cnc2c(n1)[nH]c(=N)[nH]c2=O | 300 | 3.522879 | N=c1[nH]c(=O)c2ncc(C(=O)NCC(=O)NCC(=O)O)nc2[nH]1 | -1.912445 |
TTLAFRFQGGIIVAVDSRATAGNWVASQTVKKVIEINPFLLGTMAGGAADCQFWETWLGSQCRLHELREKERISVAAASKILSNLVYQYKGAGLSMGTMICGYTRKEGPTIYYVDSDGTRLKGDIFCVGSGQTFAYGVLDSNYKWDLSVEDALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKVKEEEGSFNNVIG | CC[C@H]([NH3+])C=O | 0.021 | 7.677781 | CC[C@H]([NH3+])C=O | 0.751175 |
SPVQYLRWGDPAPIAAVVFACLGLLATLFVTVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTYRAARILAMSKKNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKISACAQLVIAFILICIQLGIIVALFIMEPPDIMHDYPEVYLICNTTNLGVVAPLGYNGLLILACTFYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKVYIILAKPERN | O=C1N/C(=N\C(=O)Nc2cccc(c2)Cl)/N(C1)C | 0.46 | 6.337242 | CN1CC(=O)N/C1=N\C(=O)Nc1cccc(Cl)c1 | -0.108216 |
GITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPS | [NH3+]CCCC[C@H](C(=O)O)NC(=O)[C@@H](CC1=CN=C2C1=CC=CC2)NC(=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](CC1=CN=C2C1=CC=CC2)NC(=O)CNC(=O)C[NH3+])CC1=NC=NC1)CC(=O)O)CCC(=O)O)C | 0.47 | 6.327902 | C[C@H](O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC1=NC=NC1)NC(=O)[C@@H](CC1=CN=C2CC=CC=C12)NC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](CC1=CN=C2CC=CC=C12)C(=O)N[C@H](CCCC[NH3+])C(=O)O | -0.114204 |
SLVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKH | ONC(=O)c1ccc(cc1)N(S(=O)(=O)c1ccc(s1)c1ccccn1)C | 0.1755 | 6.755723 | CN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1ccc(-c2ccccn2)s1 | 0.160063 |
MLTMKDIIRDGHPTLRQKAAELELPLTKEEKETLIAMREFLVNSQDEEIAKRYGLRSGVGLAAPQINISKRMIAVLIPDDGSGKSYDYMLVNPKIVSHSVQEAYLPTGEGCLSVDDNVAGLVHRHNRITIKAKDIEGNDIQLRLKGYPAIVFQHEIDHLNGVMFYDHIDKDHPLQPHTDAVEVLE | ONC(=O)CN(C(=O)[C@H](C(C)(C)C)NC(=O)Nc1ccccc1OC)CC1CCCC1 | 0.0849 | 7.071092 | COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C | 0.36224 |
LTCNSNDLKALEGFMRGLESSIDGWKWNESSSFSSNCCDWVGISCKSSVSLGLDDVNESGRVVELELGRRKLSGKLSESVAKLDQLKVLNLTHNSLSGSIAASLLNLSNLEVLDLSSNDFSGLFPSLINLPSLRVLNVYENSFHGLIPASLCNNLPRIREIDLAMNYFDGSIPVGIGNCSSVEYLGLASNNLSGSIPQELFQLSNLSVLALQNNRLSGALSSKLGKLSNLGRLDISSNKFSGKIPDVFLELNKLWYFSAQSNLFNGEMPRSLSNSRSISLLSLRNNTLSGQIYLNCSAMTNLTSLDLASNSFSGSIPSNLPNCLRLKTINFAKIKFIAQIPESFKNFQSLTSLSFSNSSIQNISSALEILQHCQNLKTLVLTLNFQKEELPSVPSLQFKNLKVLIIASCQLRGTVPQWLSNSPSLQLLDLSWNQLSGTIPPWLGSLNSLFYLDLSNNTFIGEIPHSLTSLQSLVSKPDFPFFKKGLQYNQPSSFPPMIDLSYNSLNGSIWPEFGDLRQLHVLNLKNNNLSGNIPANLSGMTSLEVLDLSHNNLSGNIPPSLVKLSFLSTFSVAYNKLSGPIPFQTFPNSSFEGNQG | CC[C@@H]([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](O)C)Cc1ccc(cc1)OS(=O)(=O)O)NC(=O)[C@H](Cc1ccc(cc1)OS(=O)(=O)O)[NH3+])C | 1.55 | 5.809668 | CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O | -0.446433 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR | O=C1Nc2c(C31CCOCC3)cc(cc2)C1CCCCC1 | 0.113 | 6.946921 | O=C1Nc2ccc(C3CCCCC3)cc2C12CCOCC2 | 0.282636 |
KMDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDKDYALKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLFDYAEHDLWHIIKFHRASKAQLPRGMVKSLLYQILDGIHYLHANWVLHRDLKPANILVMGEGPERGRVKIADMGFARLFNSPLKPTFWYRAPELLLGARHYTKAIDIWAIGCIFAELLTSEPIFHCRQESNPYHHDQLDRIFNVMGFPADKDWEDIKKMPEHSTLMKDFRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLTMDPIKRITSEQAMQDPYFLEDPLPTSDVFAGCQIPYPKREFLTEE | CNC(=O)c1sc2c(c1)c(cnc2)Oc1ccc(cc1)I | 0.0053 | 8.275724 | CNC(=O)c1cc2c(Oc3ccc(I)cc3)cncc2s1 | 1.134504 |
VDPRLYFENRSKFIQDQKDKGINPYPHKFERTISIPEFIEKYKDLGNGEHLEDTILNITGRIMRVSASGQKLRFFDLVGDGEKIQVLANYSFHNHEKGNFAECYDKIRRGDIVGIVGFPGKSKKGELSIFPKETILLSACLHMLPMKYGLKDTEIRYRQRYLDLLINESSRHTFVTRTKIINFLRNFLNERGFFEVETPMMNLIAARPFITHHNDLDLDLYLRIATELPLKMLIVGGIDKVYEIGKVFRNEGIDNTHNPEFTSCEFYWAYADYNDLIKWSEDFFSQLVYHLFGTYKISYNKDGPENQPIEIDFTPPYPKVSIVEEIEKVTNTILEQPFDSNETIEKMINIIKEHKIELPNPPTAAKLLDQLASHFIENKYNDKPFFIVEHPQIMSPLAKYHRTKPGLTERLEMFICGKEVLNAYTELNDPFKQKECFLDSAFCTSLEYGLPPTGGLGLGIDRITMFLTNKNSIKDVILFPTMRPA | Fc1ccc2c(c1)c(=O)cc(o2)C(=O)NCC1(O)CCC(CC1)(F)F | 0.015 | 7.823909 | O=C(NCC1(O)CCC(F)(F)CC1)c1cc(=O)c2cc(F)ccc2o1 | 0.844854 |
DNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLASFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYDPAEVEAPPPREHTIEEWKELIYKEVMN | CCC(=O)c1c(c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(cc1)C(=O)O | 0.0096 | 8.017729 | CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(C(=O)O)cc1 | 0.969108 |
TKIPRGNGPYSVGCTDLMFDHTNKGTFLRLYYPSQDNDRLDTLWIPNKEYFWGLSKFLGTHWLMGNILRLLFGSMTTPANWNSPLRPGEKYPLVVFSHGLGAFRTLYSAIGIDLASHGFIVAAVEHRDRSASATYYFKDQSAAEIGDKSWLYLRTLKQEEETHIRNEQVRQRAKECSQALSLILDIDHGKPVKNALDLKFDMEQLKDSIDREKIAVIGHSFGGATVIQTLSEDQRFRCGIALDAWMFPLGDEVYSRIPQPLFFINSEYFQYPANIIKMKKCYSPDKERKMITIRGSVHQNFADFTFATGKIIGHMLKLKGDIDSNVAIDLSNKASLAFLQKHLGLHKDFDQWDCLIEGDDENLIPGTNINT | CC[NH+](CCN(C(=O)C[N+]1=C2CC=C[C@H]2C(=O)N=C1SCc1ccc(cc1)F)Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F)CC | 0.0497 | 7.303644 | CC[NH+](CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)C[N+]1=C2CC=C[C@H]2C(=O)N=C1SCc1ccc(F)cc1 | 0.511323 |
LGSVRWARALYDFEALEEDELGFRSGEVVEVLDSSNPSWWTGRLHNKLGLFPANYVAPMM | [NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C=O)CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]1[NH2+]CCC1)CCCNC(=N)N)C | 0.17 | 6.769551 | CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)[C@@H](C)O | 0.168928 |
MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSATVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPLLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSA | N#C/C=C/c1cc(C)c(c(c1)C)Oc1nc(N[C@@H]2CC[N@H+](CC2)Cc2ccc(cc2)S(=O)(=O)N)nc2c1scc2 | 0.0073 | 8.136677 | Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CC[NH+](Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12 | 1.045364 |
SAFITFEGPEGSGKTTVINEVYHRLVKDYDVIMTREPGGVPTGEEIRKIVLEGNDMDIRTEAMLFAASRREHLVLKVIPALKEGKVVLCDRYIDSSLAYQGYARGIGVEEVRALNEFAINGLYPDLTIYLNVSAEVGRERIIDQEDLKFHEKVIEGYQEIIHQRFKSVNADQPLENVVEDTYQTIIKYLEK | OC(=O)c1ccc(cc1Oc1cccc(c1)C(F)(F)F)C[N@@H+]1CCC[C@@H](C1)n1cc(C)c(=O)[nH]c1=O | 0.12 | 6.920819 | Cc1cn([C@H]2CCC[N@@H+](Cc3ccc(C(=O)O)c(Oc4cccc(C(F)(F)F)c4)c3)C2)c(=O)[nH]c1=O | 0.265902 |
ELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADALGPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFEDRKFADIGNTVKKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMSSTGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLEAGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWEAYLSRL | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c(S)cc(=O)[nH]c1=O)COP(=O)(O)O | 1,680 | 2.774691 | O=c1cc(S)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -2.392093 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKEASTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT | NC(=N)C1=C[C@@H]2C(=NC(=N2)c2ccccc2O)C=C1 | 8.9 | 5.05061 | N=C(N)C1=C[C@H]2N=C(c3ccccc3O)N=C2C=C1 | -0.933049 |
DLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS | O=C(N1CCCCC1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C | 0.13 | 6.886056 | Cc1oc2cc3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc2c1C | 0.243617 |
MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAEALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASNAAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAEDAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLAP | N#Cc1c(=O)[nH]c2c(c1c1ccc(cc1)NS(=O)(=O)C)c(C)nc(c2)CC | 0.2 | 6.69897 | CCc1cc2[nH]c(=O)c(C#N)c(-c3ccc(NS(C)(=O)=O)cc3)c2c(C)n1 | 0.12368 |
SGSKFRGHQKSKGNSYDVEVVLQHVDTGNSYLCGYLKIKGLTEEYPTLTTFFEGEIISKKHPFLTRKWDADEDVDRKHWGKFLAFYQYAKNSDDFDYEELKNGDYVFMRWKEQFLVPDHTIKDISGASFAGFYYICFQKSAASIEGYYYHRSSEWYQSLNLTHV | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCC[NH2+]1)CC(C)C | 1.9 | 5.721246 | CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O | -0.503118 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | [NH3+]CC(=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)N1CC=C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccc(cc1)O)CCC(=O)O)[C@H](CC)C)CCC(=O)O)CCC(=O)O)Cc1ccccc1)CC(=O)O | 0.0035 | 8.455932 | 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](CC(=O)O)NC(=O)C[NH3+])C(=O)N1CC=C[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O | 1.250031 |
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | CC(C[C@@H](C(=O)O)NC(=O)C[C@@H]([C@@H](NC(=O)CC[C@@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O)CC1CCCCC1)O)C | 16.200001 | 4.790485 | CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O | -1.09981 |
GFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYITAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSKHS | Clc1cc(Br)c2c(c1)CCc1c([C@@H]2C2CCN(CC2)C(=O)CC2CCN(CC2)C(=O)N)ncc(c1)Br | 0.0019 | 8.721247 | NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1 | 1.420119 |
GEFQRKLYKELVKNYNPDVIPTQRDRPVTVYFSLSLLQIMDVDEKNQVVDVVFWLQMSWTDHYLQWNVSEYPGVKQVSVPISSLWVPDLAAYNAISKPEVLTPQLALVNSSGHVQYLPSIRQRFSCDVSGVDTESGATCKLKFGSWTHHSRELDLQMQEADISGYIPYSRFELVGVTQKRSERFYECCKEPYPDVTFTVTFRKKG | OCCCNC(=O)c1[nH]c(c(c1)Br)Br | 70 | 4.154902 | O=C(NCCCO)c1cc(Br)c(Br)[nH]1 | -1.507268 |
GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKPGPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDFYVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTGASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILYPYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGSDDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYVLGHL | [SeH]C[C@H](C(=O)O)Cc1cnc(c(c1)Cl)N | 0.0015 | 8.823909 | Nc1ncc(C[C@H](C[SeH])C(=O)O)cc1Cl | 1.485933 |
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQAEIAEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYADSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQA | NC(=N)NCCC[C@@H]([C@@H](c1nccs1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)N[C@@H](c1ccc(cc1)Br)C)CCCNC(=O)N | 0.03 | 7.522879 | CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)[C@H](O)c1nccs1 | 0.65187 |
EEQGNKLHWAALLILMVIIPTIGGNTLVILAVSLEKKLQYATNYFLMSLAVADLLVGLFVMPIALLTIMFEAMWPLPLVLCPAWLFLDVLFSTASIWHLCAISVDRYIAIKKPIQANNSRATAFIKITVVWLISIGIAIPVPIKGIETNPNNITCVLTKERFGDFMLFGSLAAFFTPLAIMIVTYFLTIHALQKKAADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAAKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLQTISNEQRASKVLGIVFFLFLLMWCPFFITNITLVLCDSCNQTTLQMLLEIFVWIGYVSSGVNPLVYTLFNKTFRDAFGRYITCNYR | COc1c(OC)ccc(c1Cl)C[C@@H]1[NH2+]CCC2=C1N=C1[C@@H]2C=C(C=C1)C | 0.0022 | 8.657578 | COc1ccc(C[C@@H]2[NH2+]CCC3=C2N=C2C=CC(C)=C[C@@H]23)c(Cl)c1OC | 1.379302 |
SSNDNIELVDFQNIMFYGDAEVGDNQQPFTFILDTGSANLWVPSVKCTTAGCLTKHLYDSSKSRTYEKDGTKVEMNYVSGTVSGFFSKDLVTVGNLSLPYKFIEVIDTNGFEPTYTASTFDGILGLGWKDLSIGSVDPIVVELKNQNKIENALFTFYLPVHDKHTGFLTIGGIEERFYEGPLTYEKLNHDLYWQITLDAHVGNIMLEKANCIVDSGTSAITVPTDFLNKMLQNLDVIKVPFLPFYVTLCNNSKLPTFEFTSENGKYTLEPEYYLQHIEDVGPGLCMLNIIGLDFPVPTFILGDPFMRKYFTVFDYDNHSVGIALAKKNL | CCCCCc1ccc(cc1)C(=O)N([C@@H]1CC[N@H+](CC1)CCC(C)C)Cc1ccc(cc1)N(c1ccncc1)C | 0.113 | 6.946921 | CCCCCc1ccc(C(=O)N(Cc2ccc(N(C)c3ccncc3)cc2)C2CC[NH+](CCC(C)C)CC2)cc1 | 0.282636 |
PTEEVSLEVLLSNGQKVLVNVLTSDQTEDVLEAVAAKLDLPDDLIGYFSLFLVREKEDGAFSFVRKLQEFELPYVSVTSLRSQEYKIVLRKSYWDSAYDDDVMENRVGLNLLYAQTVSDIERGWILVTKEQHRQLKSLQEKVSKKEFLRLAQTLRHYGYLRFDACVADFPEKDCPVVVSAGNSELSLQLRLREGSFRVTRMRCWRVTSSVPVRLELAFEYLMSKDRLQWVTITSPQAIMMSICLQSMVDELMVKKS | 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)NCC(=O)N[C@H](C(=O)O)CO)Cc1ccccc1)CC(C)C)CC(=O)N)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)[NH3+])CS)C | 1.3 | 5.886056 | CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CO)C(=O)O | -0.397462 |
AIGYVWNTLYGWVDTGTGSLAAANLTARMQPISHHLAHPDTKRRFHELVCASGQIEHLTPIAAVAATDADILRAHSAAHLENMKRVSNLPTGGDTGDGITMMGNGGLEIARLSAGGAVELTRRVATGELSAGYALVNPPGHHAPHNAAMGFCIFNNTSVAAGYARAVLGMERVAILDWDVHHGNGTQDIWWNDPSVLTISLHQHLCFPPDSGYSTERGAGNGHGYNINVPLPPGSGNAAYLHAMDQVVLPALRAYRPQLIIVGSGFDASMLDPLARMMVTADGFRQMARRTIDCAADICDGRIVFVQEGGYSPHYLPFCGLAVIEELTGVRSLPDPYHEFLAGMGGNTLLDAERAAIEEIVPLLADI | O=C(Nc1ccccc1)CCCCCCC(=O)C(F)(F)F | 11.19 | 4.95117 | O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1 | -0.996798 |
MEAIAKYDFKATADDELSFKRGDILKVLNEECDQNWYKAELNGKDGFIPKNYIEMKP | NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)C | 3,500 | 2.455932 | CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)C(C)C | -2.596442 |
MKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVGCEGNPYVPVHFDASV | OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O | 50 | 4.30103 | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1 | -1.413589 |
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTHFMLPDDDVQGIQSLYGPGDED | COc1cccc(c1)CNC(=O)c1nc2ccccc2c(=O)[nH]1 | 0.012 | 7.920819 | COc1cccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)c1 | 0.906981 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPQVTVRANIAAITESDKFFIQGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLQQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTQQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | CN(C(=O)CCN1Cc2cc(ccc2N=C1N)C(=O)c1ccccc1)C1CCCCC1 | 0.9 | 6.045757 | CN(C(=O)CCN1Cc2cc(C(=O)c3ccccc3)ccc2N=C1N)C1CCCCC1 | -0.295081 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [NH3+]CCc1cc(C2=NC3=CC=C(CC3=N2)C(=N)N)c(c(c1)c1ccccc1)O | 0.15 | 6.823909 | N=C(N)C1=CC=C2N=C(c3cc(CC[NH3+])cc(-c4ccccc4)c3O)N=C2C1 | 0.203776 |
ELPEDPRWELPRDRLVLGKPLGQVVLAEAIGLPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLARDIHHIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTS | COCCCc1[nH]nc(c1)Nc1nc(ncc1Br)NCc1onc(c1)C | 0.0631 | 7.199971 | COCCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)n[nH]1 | 0.444861 |
TKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVDLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDAD | O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)n1cc(C)c(=O)[nH]c1=O | 1,000 | 3 | Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O | -2.247652 |
MQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEKM | COc1cc2c(cc1NS(=O)(=O)c1ccc(cc1)C#N)c(C)cc(=O)n2C | 0.06 | 7.221849 | COc1cc2c(cc1NS(=O)(=O)c1ccc(C#N)cc1)c(C)cc(=O)n2C | 0.458886 |
KTIIGIDPGSGIMSLTDKAMKDYDLNDWTLISASSAAMTATLKKSYDRKKPIIITGWTPHWMFSRYKLKYLDDPKQSYGSAEEIHTITRKGFSKEQPNAAKLLSQFKWTQDEMGEIMIKVEEGEKPAKVAAEYVNKHKDQIAEWTKGVQKVKGDKINLAYVAWDSEIASTNVIGKVLEDLGYEVTLTQVEAGPMWTAIATGSADASLSAWLPNTHKAYAAKYKGKYDDIGTSMTGVKMGLVVPQYMKNVNSIEDLKK | CS(CC(=O)O)C | 102 | 3.9914 | C[SH](C)CC(=O)O | -1.612086 |
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAG | N#Cc1ccc(cc1)Nc1nc(N)c(c(n1)Oc1c(C)cc(cc1C)C#N)Br | 0.0021 | 8.677781 | Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br | 1.392254 |
GKYSSDPEWASIKPIELNDGSDFGAMPLATISYSPEYLEATSYLRAVMAANEMSERALRLTGDIISMNPAHYTVWIYRAKILFALGKDLNEEIEWLNKVALKHLKNYQIWHHRQVLMSSRAHFPTLPPREQDFLMEMFAQDAKSYHVWTYRHWLVRHFKLWDHPREIQDVEALLKADVRNNSAWNHRYMLRFGPRDENEFDAGLHNTTGPSSEKGRLPVVDEDLVDSELQYSQSRILEAPENRSPWSYARGVLQAAGRPLSEWKDFARSFVVEDVAVKSSHAIEWLADVYAEEDGSEGSAAEAVKMLTLLKEKYDPIRRNYWEYRIRQITASAAHATEI | N=Cc1ccc(cc1)N(Cc1cncn1C)CCN(S(=O)(=O)c1ccccc1C)CC1CCN(CC1)C(=O)OC(C)(C)C | 0.275 | 6.560668 | Cc1ccccc1S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(C=N)cc1)CC1CCN(C(=O)OC(C)(C)C)CC1 | 0.035017 |
ETREEAVRELQEMVQAQAASGEELAVAVAERVQEKDSGFFLRFIRARKFNVGRAYELLRGYVNFRLQYPELFDSLSPEAVRCTIEAGYPGVLSSRDKYGRVVMLFNIENWQSQEITFDEILQAYCFILEKLLENEETQINGFCIIENFKGFTMQQAASLRTSDLRKMVDMLQDSFPAWFKAIHFIHQPWYFTTTYNVVKPFLKSKLLERVFVHGDDLSGFYQEIDENILPSDFGGTLPKYDGKAVAEQLF | O=C/C=C(/C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C | 0.01 | 8 | CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C=O)C(C)(C)CCC1 | 0.957743 |
GPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG | CC(=O)OC[C@H]1O[C@@H](NC(=S)NCCN(S(=O)(=O)c2ccc(cc2)c2ccccc2)[C@@H](C(=O)O)C(C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C | 0.018 | 7.744728 | CC(=O)N[C@H]1[C@H](NC(=S)NCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | 0.794093 |
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAG | O=C1CC=C(N=N1)Cc1ccc(c(c1F)Oc1ccccc1)Cl | 0.1 | 7 | O=C1CC=C(Cc2ccc(Cl)c(Oc3ccccc3)c2F)N=N1 | 0.316664 |
KPFTLPILTLGELTNSRFPLPIDVLYTNPNESAIVQCQNGRCTLDGELQGTTQLLPTGICAFRGKVTQQVQGTHWNMTVTNLNGTPFDPTEDVPAPLGTPDFSGQIYGVISQRNTNTVPGEGNLPANRAHEAVIATYSPKFTPKLGNIQFSTWETQDVSSGQPTKFTPVGLASVDANSHFDQWTLPSYSGALTLNMNLAPSVAPVFPGECLLFFRSFIPLKGGYGNPAIDCLMPQEWVQHLYQESAPSLSDVALVRYVNPETGRTLFEAKLHRNGFLTVARNSAGPVVAPTNGYFRFDSWVNQFYTLAPM | OC(=O)C(CC(=O)O)(CC(=O)O)O | 460 | 3.337242 | O=C(O)CC(O)(CC(=O)O)C(=O)O | -2.031453 |
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN | Clc1ccc2c(c1)NC(=O)[C@]12[N@H+](CC2CC2)[C@@H]2[C@H]([C@@H]1c1cccc(c1F)Cl)[NH2+][C@H](C2)c1ccc(cc1)C(=O)O | 0.004 | 8.39794 | O=C(O)c1ccc([C@H]2C[C@H]3[C@@H]([NH2+]2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)[N@@H+]3CC2CC2)cc1 | 1.212854 |
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLV | N#Cc1ccc(cc1)Nc1nc(OCCC[NH+]2CCOCC2)nc(n1)Nc1c(C)cc(cc1C)C | 0.014 | 7.853872 | Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)nc(OCCC[NH+]3CCOCC3)n2)c(C)c1 | 0.864063 |
QLFRALVSAQWVAEALKAQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRSSDHTSPYDHMLPNATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRHWLNQNLPISSGKSHSEPAEFSAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTNEGLEKSPEEIKRLFKEKKVDLSKPLVATGSGVTASHVVLGAFLSGKSDVPVYDGSWVEWYMRAQPEHIISEGRGKT | O=C(Nc1sccc1C(=O)N)CSc1nc(=O)c2c([nH]1)cccc2 | 3 | 5.522879 | NC(=O)c1ccsc1NC(=O)CSc1nc(=O)c2ccccc2[nH]1 | -0.630287 |
NRPNRLIVDEAINEDNSVVSLSQPKMDELQLFRGDTVLLKGKKRREAVCIVLSDDTCSDEKIRMNRVVRNNLRVRLGDVISIQPCPDVKYGKRIHVLPIDDTVEGITGNLFEVYLKPYFLEAYRPIRKGDIFLVRGGMRAVEFKVVETDPSPYCIVAPDTVIHCEGEPIKREDEEESLNEVGYDDIGGCRKQLAQIKEMVELPLRHPALFKAIGVKPPRGILLYGPPGTGKTLIARAVANETGAFFFLINGPEIMSKLAGESESNLRKAFEEAEKNAPAIIFIDELDAIAPKREKTHGEVERRIVSQLLTLMDGLKQRAHVIVMAATNRPNSIDPALRRFGRFDREVDIGIPDATGRLEILQIHTKNMKLADDVDLEQVANETHGHVGADLAALCSEAALQAIRKKMDLIDLEDETIDAEVMNSLAVTMDDFRWALSQSNPSALRETVVEVPQVTWEDIGGLEDVKRELQELVQYPVEHPDKFLKFGMTPSKGVLFYGPPGCGKTLLAKAIANECQANFISIKGPELLTMWFGESEANVREIFDKARQAAPCVLFFDELDSIAKARGDGGGAADRVINQILTEMDGMSTKKNVFIIGATNRPDIIDPAILRPGRLDQLIYIPLPDEKSRVAILKANLRKSPVAKDVDLEFLAKMTNGFSGADLTEICQRACKLAIRESIESEIVPEIRRDHFEEAMRFARRSVSDNDIRKYEMFAQTLQ | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 0.23 | 6.638272 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | 0.084768 |
GPLSLSVDAFKIPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVRALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRR | CC1=CC(=N[C@H]1/C=C/1\C(=O)Nc2c1cc(N)cc2)C | 0.3 | 6.522879 | CC1=CC(C)=N[C@H]1/C=C1\C(=O)Nc2ccc(N)cc21 | 0.010792 |
KPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQ | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCC(=O)N)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1N)CCC(=O)O)Cc1ccc(cc1)OP(=O)(O)O)C | 0.026 | 7.585027 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccccc1N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O | 0.691712 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR | OCCSC1=NC2=CC=CCC2=N1 | 1.37 | 5.863279 | OCCSC1=NC2=CC=CCC2=N1 | -0.412064 |
GTTTTLEKRPEILIFVNGYPIKFLLDTGADITILNRRDFQVKNSIENGRQNMIGVGGGKRGTNYINVHLEIRDENYKTQCIFGNVCVLEDNSLIVPLLGRDNMIKFNIRLVM | OC[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)Cc1ccccc1 | 0.0083 | 8.080922 | CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1 | 1.00962 |
MGAPITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATCINGVCWTVYHGAGTRTIASPKGPVIQMYTNVDQDLVGWPAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGLFRAAVCTRGVAKAVDFIPVENLETTMRS | CCC[C@@H]([C@H](C(=O)NCC(=O)N[C@@H](c1ccccc1)C(=O)O)O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)C/C=C/CC(C)C)CC(C)C | 4.3 | 5.366531 | CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C/C=C/CC(C)C)C(C)C)[C@@H](O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1 | -0.730518 |
AKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKAGFVVSDVCHNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITREQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVEGGAHDVI | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc(n1)C(=O)N)COP(=O)(O)O | 0.065 | 7.187087 | NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)n1 | 0.436601 |
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDIQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ | O=C[C@H](CC1=NC=NC1)[NH2+]C[C@@H]1C[C@H]2CCCC[C@@H]2CN1C(=O)c1ccc(cc1)c1ccccc1 | 108 | 3.966576 | O=C[C@H](CC1=NC=NC1)[NH2+]C[C@@H]1C[C@H]2CCCC[C@@H]2CN1C(=O)c1ccc(-c2ccccc2)cc1 | -1.628 |
QSVTQPDARVTVSEGASLQLRCKYSYSATPYLFWYVQYPRQGLQLLLKYYSGDPVVQGVNGFEAEFSKSNSSFHLRKASVHWSDSAVYFCAVSGFASALTFGSGTKVIVLPYIQNPEPAVYALKDPRSQDSTLCLFTDFDSQINVPKTMESGTFITDATVLDMKAMDSKSNGAIAWSNQTSFTCQDIFKETNATYPSSDVPC | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1ccc(cc1)O)NC(=O)[C@H](CO)[NH3+])C | 54 | 4.267606 | CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O | -1.435016 |
DIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVL | COCCN(C(=O)c1ccc2c(c1)cccc2)C[C@@H]1CCC[N@@H+](C1)C1Cc2c(C1)cccc2 | 0.00271 | 8.567031 | COCCN(C[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1 | 1.321254 |
SPFPLTSMDKAFITVLEMTPVLGTEIINYRDGMGRVLAQDVYAKDNLPPFPASVKDGYAVRAADGPGDRFIIGESQAGEQPTQTVMPGQVMRVTTGAPIPCGADAVVQVEDTELIRESDDGTEELEVRILVQARPGQDIRPIGHDIKRGECVLAKGTHMGPSEIGLLATVGVTEVEVNKFPVVAVMSTGNELLNPEDDLLPGKIRDSNRSTLLATIQEHGYPTINLGIVGDNPDDLLNALNEGISRADVIITSGGVDYLKQVLDIDLHAQIHFGRVFMKPGLPTTFATLDIDGVRKIIFALPGNPVSAVVTCNLFVVPALRKMQGILDPRPTIIKARLSCDVKLDPRPEYHRCILTWHHQEPLPWAQSTGNQSRLMSMRSANGLLMLPPKTEQYVELHKGEVVDVMVIGRL | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CS)Cc1ccc(cc1)O)[C@H](O)C)[C@H](O)C)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])CC(=O)N)C | 0.288 | 6.540607 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C | 0.022157 |
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRP | OC[C@@H](CNc1ncnc2c1[C@@H](c1ccccc1)C(=N2)c1ccccc1)O | 1.4 | 5.853872 | OC[C@H](O)CNc1ncnc2c1[C@@H](c1ccccc1)C(c1ccccc1)=N2 | -0.418095 |
GRRGVLMTLLQQSAMTLPLWIGKPGDKPPPLCGAIPASGDYVARPGDKVAARVKAVDGDEQWILAEVVSYSHATNKYEVDDIDEEGKERHTLSRRRVIPLPQWKANPETDPEALFQKEQLVLALYPQTTCFYRALIHAPPQRPQDDYSVLFEDTSYADGYSPPLNVAQRYVVAC | NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCCC(C)(C)C)[C@H](O)C)NC(=O)[C@@H]([NH3+])C | 1.4 | 5.853872 | C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCC(C)(C)C)C(N)=O)[C@@H](C)O | -0.418095 |
DIVSEKKPATEVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPNHIADLKKEIEILRNLYHENIVKYKGICTENGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK | N#C[C@H]1CCOC[C@@H]1n1cc(c(n1)Nc1ccc(c(c1)OC)Cl)C(=O)N | 0.0001 | 10 | COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1Cl | 2.239901 |
ISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDEKIP | Cc1c(COP(=O)(O)O)cnc(c1O)C | 3.1 | 5.508638 | Cc1ncc(COP(=O)(O)O)c(C)c1O | -0.639417 |
GPLGSDHVLHVTFPKEWKTSDLYQLFSAFGNIQISWIDDTSAFVSLSQPEQVKIAVNTSKYAESYRIQTYAEYMG | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)[NH+]1CN(c2c1[nH]c(=N)[nH]c2=O)C | 6.94 | 5.15864 | CN1C[NH+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2[nH]c(=N)[nH]c(=O)c21 | -0.863793 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARN | OCCN(c1ccc(cn1)Br)C | 337.100006 | 3.472241 | CN(CCO)c1ccc(Br)cn1 | -1.944908 |
SQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKESLWDCDRKFRVKIRGIDIPVLDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKVQLLYYVNLLLIDHRFLLRRGEYVLHMWQISFNADKLTSATNPDKENSMSISILLDNPIALPKHQEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSADVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHIKERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVL | Cc1nc(N)nc(n1)n1c(N[C@@H]2N=NC=C2)nc2c1cccc2 | 0.32 | 6.49485 | Cc1nc(N)nc(-n2c(N[C@H]3C=CN=N3)nc3ccccc32)n1 | -0.007177 |
TRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQ | CCCOc1ccc(cc1c1nc(O)c(c(n1)CC)I)S(=O)(=O)N1CC[NH+](CC1)C | 0.152 | 6.818156 | CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(O)c(I)c(CC)n1 | 0.200088 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)C)C)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCC[N@H+]1C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)[NH3+])CO)Cc1ccccc1)CC(=O)N)Cc1ccccc1)CCC(=O)N)C | 22.1 | 4.655608 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC[N@H+]1C[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O | -1.186276 |
TDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAALRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNADVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAE | OC(=O)C(=O)CC(=O)c1ccc2c(c1)cccc2 | 0.5 | 6.30103 | O=C(O)C(=O)CC(=O)c1ccc2ccccc2c1 | -0.131431 |
GQLALFSVSDKTGLVEFARNLTALGLNLVASGGTAKALRDAGLAVRDVSELTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMARLDFNLIRVVACNLYPFVKTVASPGVTVEEAVEQIDIGGVTLLRAAAKNHARVTVVCEPEDYVVVSTEMQSSESKDTSLETRRQLALKAFTHTAQYDEAISDYFRKQYSKGVSQMPLRYGMNPHQTPAQLYTLQPKLPITVLNGAPGFINLCDALNAWQLVKELKEALGIPAAASFKHVSPAGAAVGIPLSEDEAKVCMVYDLYKTLTPISAAYARARGADRMSSFGDFVALSDVCDVPTAKIISREVSDGIIAPGYEEEALTILSKKKNGNYCVLQMDQSYKPDENEVRTLFGLHLSQKRNNGVVDKSLFSNVVTKNKDLPESALRDLIVATIAVKYTQSNSVCYAKNGQVIGIGAGQQSRIHCTRLAGDKANYWWLRHHPQVLSMKFKTGVKRAEISNAIDQYVTGTIGEDEDLIKWKALFEEVPELLTEAEKKEWVEKLTEVSISSDAFFPFRDNVDRAKRSGVAYIAAPSGSAADKVVIEACDELGIILAHTNLRLFHH | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)c(=O)[nH]c(n2)N | 0.008 | 8.09691 | Nc1nc2ccc(S(=O)(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 | 1.01987 |
MSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVRTT | C[NH2+][C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2c1cccc2)C | 0.012 | 7.920819 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C | 0.906981 |
GELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKLLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSGETSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSVSREANRLARDNELRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCKNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHKKKKFGYKRERVPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDAHHGGWTTKMDWIF | Oc1cccc(c1)c1nc(N2CCOCC2)c2c(n1)c1cccnc1o2 | 0.0179 | 7.747147 | Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1 | 0.795644 |
AELACFCYPHLENDSYKFIPFNNLAIKAMLTAKVDKKDMDKFYDSIIYGIAPPPQFKKRYNTNDNSRGMNFETIMFTKVAMLICEALNSLKVTQANVSNVLSRVVSIRHLENLVIRKENPQDILFHSKDLLLKSTLIAIGQSKEIETTITAEGGEIVFQNAAFTMWKLTYLEHQLMPILDQNFIEYKVTLNEDKPISDVHVKELVAELRWQYNKFAVITHGKGHYRIVKYSSVANHADRVYATFKSNVKTGVNNDFNLLDQRIIWQNWYAFTSSMKQGNTLDVCKRLLFQKMKPEKNPFKGLSTDRKMDEVS | O[P@H](=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@H](=O)O)O)n1cnc2c1[nH]c(=N)[nH]c2=O)O)O)n1cnc2c1[nH]c(=N)[nH]c2=O | 0.0253 | 7.596879 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@@H]4[C@@H](CO[P@@H](=O)O)O[C@@H](n5cnc6c(=O)[nH]c(=N)[nH]c65)[C@@H]4O)[C@@H](O[P@H](=O)O)[C@H]3O)c2[nH]1 | 0.699311 |
AADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRS | O=N(=O)Nc1nccn1Cc1ccc(nc1)Cl | 0.514 | 6.289037 | O=[N+]([O-])Nc1nccn1Cc1ccc(Cl)nc1 | -0.13912 |
SKTINIRNANNFIKACLIRLYTKRGDSVLDLGCGKGGDLLKYERAGIGEYYGVDIAEVSINDARVRARNMKRRFKVFFRAQDSYGRHMDLGKEFDVISSQFSFHYAFSTSESLDIAQRNIARHLRPGGYFIMTVPSRDVILERYKQGRMSNDFYKIELEKMEDVPMESVREYRFTLLDSVNNCIEYFVDFTRMVDGFKRLGLSLVERKGFIDFYEDEGRRNPELSKKMGLGCLTREESEVVGIYEVVVFRKL | C[N@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+] | 100 | 4 | C[N@@H+](CC[C@H]([NH3+])C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | -1.606573 |
TLPVAAAFTETVNAYFKGADPSKCIVKITGEMVLSFPAGITRHFANNPSPAALTFRVINFSRLEHVLPNPQLLCCDANTKEFWVNMPNLMTHLKKVSEQKPQATYYNVDMLKYQVSAQGIQSTPLNLAVNWRCEPSSTDLRIDYKYNTDAMTTAVALNNVQFLVPIDGGVTKLQAVLPPAVWNAEQQRILWKIPDISQKSENGGVGSLLARFQLSEGPSKPSPLVVQFTSEGSTLSGCDIELVGAGYRFSLIKKRFAAGKYLADN | [NH3+]CCCC[C@@H](C(=O)NCC(=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)O)C)Cc1ccccc1)CC(=O)O)CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])CC(=O)O)Cc1ccccc1 | 22.4 | 4.649752 | C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)O | -1.19003 |
SDWSGSVPANAENGKSTGLILKQGDTISVVAHGWVKYGRDNVEWAAPDGPVPNNPQPSSIATLVAKIANKKFAIGNGVLHKTVPVDGELILLFNDVPGTFGDNSGEFQVEVIIESRYSPLK | CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O | 520 | 3.283997 | CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | -2.065587 |
RRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | O[C@@H]([C@@H](NC(=O)c1cc(cc(c1)N(S(=O)(=O)C)C)C(=O)c1ccccc1)Cc1ccccc1)C[NH2+]C1CC1 | 0.098 | 7.008774 | CN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)cc(C(=O)c2ccccc2)c1)S(C)(=O)=O | 0.322289 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | C[NH2+]Cc1ccc(cc1)c1ccc2c(c1)[C@H](NC(=O)OC(C)C)C[C@@H](N2C(=O)C)C | 0.28 | 6.552842 | C[NH2+]Cc1ccc(-c2ccc3c(c2)[C@H](NC(=O)OC(C)C)C[C@H](C)N3C(C)=O)cc1 | 0.03 |
DDDDKKTNWLKRIYRVRPCVKCKVAPRDWKVKNKHLRIYNMCKTCFNNSIDIGDDTYHGHVDWLMYADS | 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 | 0.25 | 6.60206 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | 0.061553 |
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTSPFVIYDMNSLMMVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETSLHPLLQEIYKDL | CCCC[C@H]1NC(=C(C(=O)N1Cc1ccc(cc1)c1ccccc1[C@H]1[NH2+]OC(=O)N1)CC(=O)OCC)C(C)C | 0.44 | 6.356547 | CCCC[C@H]1NC(C(C)C)=C(CC(=O)OCC)C(=O)N1Cc1ccc(-c2ccccc2[C@@H]2NC(=O)O[NH2+]2)cc1 | -0.09584 |
MTWNFHQYYTNRNDGLMGKLVLTDEEKNNLKALRKIIRLRTRDVFEEAKGIAKAVKKSALTFEIIQEKVSTTQIKHLSDSEQREVAKLIYEMDDDARDEFLGLTPRFWTQGSFQYDTLNRPFQPGQEMDIDDGTYMPMPIFESEPKIGHSLLILLVDASLKSLVAENHGWKFEAKQTCGRIKIEAEKTHIDVPMYAIPKDEFQKKQIALEANRSFYELDSENVNLALREGDRKWINSDPKIVEDWFNDSCIRIGKHLRKVCRFMKAWRDAQWDVGGPSSISLMAATVNILDSVAHDASDLGETMKIIAKHLPSEFARGVESPDSTDEKPLFPPSYKHGPREMDIMSKLERLPEILSSAESADSKSEALKKINMAFGNRVTNSELIVLAK | O=C(N[C@H](C(=O)O)CCC(=O)O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNC2=NC(=N)N[C@H]([C@@H]2[N@@H+]1C)O | 1.69 | 5.772113 | C[N@@H+]1[C@@H](CNc2ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)CNC2=NC(=N)N[C@@H](O)[C@@H]21 | -0.470508 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKSQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDSELKILDFGATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSLESRDLLIDEWKSLTYDEVISFVPPP | O=C(Nc1scc(n1)[C@@H](COCc1ccccc1)[NH3+])Nc1ccc(c(c1)Cl)F | 13.4 | 4.872895 | [NH3+][C@H](COCc1ccccc1)c1csc(NC(=O)Nc2ccc(F)c(Cl)c2)n1 | -1.046978 |
EWELPRLRTSFIFQDDYKAEFFDVKFYPYSPPGAPPVFAATSKKHAVICRLTQTTDKDANPCEIIQLIRDDGNEANCASCWSKDPITDQPLLCIAGNEGNVKVYNVTEGKLYRTLVGHGGGINDLATSPANPYIIASASDDTTIRIWSLAPEHEKQPCVCILGGEGHSYDLLSVAFHDNGRYVLSAGHDQVINLWALPEFPNEHMEIPIVIYYPHFSSSEIHNNLVDCVAFYGDLILSRACHEDTIVLWRIEGFSSDDPIPGPLDAPTPTDMTKQTRSYFTPSRPAMFTRLAQFHTPDCGVQFFMRFRMYHVPGKHPILAFANAKSKTFFWDLARFGEYARFMADLKEAQQSYNGRVVVVDQGQGISLAQAQQVHGVVMKPAWLVPGFSRETLQAWADMYDLSNPVGLIKAHRSLAIDGAFVGRQVGWSPEGEWCVVVGNGNRALIYQRWGKE | CC[C@@H](n1cc(c2c1cc(cc2C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(nc1)N1CC[NH2+]CC1)C)C | 98.5 | 4.006564 | CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CC[NH2+]CC4)nc3)cc21 | -1.602365 |
ASMERFLSVYDEVQAFLLDQLQSKYEIDPNRARYLRIMMDTTCLGGKYFRGMTVVNVAEGFLAVTQHDEATKERILHDACVGGWMIEFLQAHYLVEDDIMDGSVMRRGKPCWYRFPGVTTQCAINDGIILKSWTQIMAWHYFADRPFLKDLLCLFQKVDYATAVGQMYDVTSMCDSNKLDPEVAQPMTTDFAEFTPAIYKRIVKYKTTFYTYLLPLVMGLFVSEAAASVEMNLVERVAHLIGEYFQVQDDVMDCFTPPEQLGKVGTDIEDAKCSWLAVTFLGKANAAQVAEFKANYGDKDPAKVAVVKRLYSEANLQADFAAYEAEVVREVESLIEQLKVKSPTFAESVAVVWEKTHKRKK | CCCCCC[NH2+]CC(P(=O)(O)O)P(=O)(O)O | 0.49 | 6.309804 | CCCCCC[NH2+]CC(P(=O)(O)O)P(=O)(O)O | -0.125806 |
GYGSWEIDPKDLTFLKELGTGVVKYGKWRGQYDVAIKMISEDEFIEEAKVMMNLSHEKLVQLYGVCTKQIFIITEYMANGCLLNYLREMRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES | CC[NH+](CCOc1ccc(cc1)Nc1ncc2c(n1)N(C)C(=O)N(C2)c1c(Cl)cccc1Cl)CC | 0.048 | 7.318759 | CC[NH+](CC)CCOc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2c(Cl)cccc2Cl)C3)cc1 | 0.521013 |
RFHSFSFYELKNVTNNFDERPKMGEGGFGVVYKGYVTTVAVKKLAAKQQFDQEIKVMAKCQHENLVELLGFSSDCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA | CC(Oc1ccccc1C(=O)N)C | 55.056 | 4.259195 | CC(C)Oc1ccccc1C(N)=O | -1.440408 |
FPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGFMLPDDDVQGIQSLYGPG | CC([C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)CSc1nc2CCCc2c(=O)[nH]1)C | 0.0023 | 8.638272 | CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1)C(=O)O | 1.366926 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | Nc1ncccc1NCc1cc(ccc1OCc1ccccn1)C1=CC=C2C(=NC=C2)C1 | 4.2 | 5.376751 | Nc1ncccc1NCc1cc(C2=CC=C3C=CN=C3C2)ccc1OCc1ccccn1 | -0.723967 |
PMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTAWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYGGSPRANSHGGVCPKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGLAECAPNEDQGGKYVMYPIAVSGDHENNKMFSQCSKQSIYKTIESKAQECFQER | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)[C@H](Cc1ccccc1)CC(=O)NO)C | 0.06 | 7.221849 | CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O | 0.458886 |
HIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKFLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEFLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATYVNVK | Cn1ncc(c1)c1ccc2n(n1)c(cn2)Cc1ccc2c(c1)cccn2 | 0.014 | 7.853872 | Cn1cc(-c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2)cn1 | 0.864063 |
GPLGSMEDFVRQCFNPMIVELAEKTMKEYGEDLKIETNKFAAICTHLEVCFMYSDASKHRFEIIEGRDRTMAWTVVNSICNTTGAEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRGLWDSFRQSER | O=Cc1cc(Cc2ccccc2Cl)cc(c1O)N(=O)=O | 63.299999 | 4.198596 | O=Cc1cc(Cc2ccccc2Cl)cc([N+](=O)[O-])c1O | -1.479257 |
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGEC | OC(=O)[C@H](Cn1cc(Br)c(=O)[nH]c1=O)[NH3+] | 4 | 5.39794 | [NH3+][C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O | -0.710383 |
GSGIRVHHIKRRDIVLKWELGEGKVFLAECHNLLDKMLVAVKALSESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRSHGPDAKLLAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVVKIGDMSRDIYSTDYYRVTMLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPV | N#Cc1ccc(cc1)c1cnc2n1nc(cc2)N1CCOC[C@H]1c1cccc(c1)F | 0.075 | 7.124939 | N#Cc1ccc(-c2cnc3ccc(N4CCOC[C@H]4c4cccc(F)c4)nn23)cc1 | 0.396759 |
SMKRVQPCSLDPATQKLITNIFSKEMFKNTMALMDLDVKKMPLGKLSKQQIARGFEALEALEEALKDGGQSLEELSSHFYTVIPHNFGHSQPPPINSPELLQAKKDMLLVLADIELAQALQAVSEQEKTVEEVPHPLDRDYQLLKCQLQLLDSGAPEYKVIQTYLEQTGSNHRCPTLQHIWKVNQEGEEDRFQAHSKLGNRKLLWHGTNMAVVAAILTSGLRIMPHSGGRVGKGIYFASENSKSAGYVIGMKCGAHHVGYMFLGEVALGREHHINTDNPSLKSPPPGFDSVIARGHTEPDPTQDTELELDGQQVVVPQGQPVPCPEFSSSTFSQSEYLIYQESQCRLRYLLEVH | CC[C@@H](c1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1 | 2.2 | 5.657578 | CC[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1 | -0.543935 |
TEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGELISDAEADVREDDSYLFDLDEVYCIDARYYGNISRFINHLCDPNIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQCGSEKCKHSAEAIALEQ | CCNc1nc(NC2CC[NH2+]CC2)c2c(n1)cc(c(c2)OC)OC | 0.61 | 6.21467 | CCNc1nc(NC2CC[NH2+]CC2)c2cc(OC)c(OC)cc2n1 | -0.186794 |
VPFVEDWDLVQTLGVQLAVNRVTEEAVAVKIVDMKNIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGA | N#CC1=NC=C2C(=c3cc(cnc3=N2)c2ccccc2O)C1 | 0.0417 | 7.379864 | N#CC1=NC=C2N=c3ncc(-c4ccccc4O)cc3=C2C1 | 0.560187 |
Subsets and Splits
No saved queries yet
Save your SQL queries to embed, download, and access them later. Queries will appear here once saved.