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 |
|---|---|---|---|---|---|
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCCCCNC(=O)c1ccc(cc1)S(=O)(=O)N | 0.013 | 7.886056 | CCCCCNC(=O)c1ccc(S(N)(=O)=O)cc1 | 0.884696 |
LGSSNDNIELVDFQNIMFYGDAEVGDNQQPFTFILDTGSANLWVPSVKCTTAGCLTKHLYDSSKSRTYEKDGTKVEMNYVSGTVSGFFSKDLVTVGNLSLPYKFIEVIDTNGFEPTYTASTFDGILGLGWKDLSIGSVDPIVVELKNQNKIENALFTFYLPVHDKHTGFLTIGGIEERFYEGPLTYEKLNHDLYWQITLDAHVGNISLEKANCIVDSGTSAITVPTDFLNKMLQNLDVIKVPFLPFYVTLCNNSKLPTFEFTSENGKYTLEPEYYLQHIEDVGPGLCMLNIIGLDFPVPTFILGDPFMRKYFTVFDYDNHSVGIALAKKNL | CC(C[C@H](NC(=O)c1cccc(c1)N)C[C@@H]([C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)O)C | 0.018 | 7.744728 | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](CC(C)C)NC(=O)c1cccc(N)c1 | 0.794093 |
PVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQIKRKIQEFHRTMLNFSSATDLLCQHSLFK | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2N | 0.2392 | 6.621239 | Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 0.073848 |
TEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKGEICHLLCKPEYAYGSAGSLPKIPSNATLFFEIELLDFKG | OC[C@H]([C@H]1CN(CCOc2ccc(c(c2)OC)OC)C(=O)[C@H]2N([C@@H]1CCC2)S(=O)(=O)c1cc(Cl)cc(c1)Cl)O | 0.016 | 7.79588 | COc1ccc(OCCN2C[C@H]([C@H](O)CO)[C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1OC | 0.826886 |
LGSMKTVFSPLHSRRHVKTELDGGLLIEPHEKPSRAETILARVKDQALGEILEPEEFGLGPVKRVHTADYVSFLETCWDEWVAAGKRGEAIPTFWVGRGMRARLPKDIDGRLGYYSLGADTSISDGTWEAARASANVALTAQKLVAEGERAAFALCRPPGHHAHADVFGGYCFFNNAAIAAQAFRDQGYGKVAVLDVDFHHGNGTQAIFYDRSDVLTISLHGDPDLVFPHFLGFEDETGEGDGEAYNLNIVFPPDTPFSIWSQGLEKACERIRTFAPDALVVALGVDTFEEDPISFFKLTSGDYLKLGKRLEQLGLPTVFTMEGGYDVDAIGVNAVNVMQGFEGKS | [NH3+]CCCCCCCC(=O)NO | 29 | 4.537602 | [NH3+]CCCCCCCC(=O)NO | -1.261927 |
SEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | C[C@H]([C@@H]1CC[C@H](CC1)C(=O)Nc1ccncc1)[NH3+] | 17.5 | 4.756962 | C[C@@H]([NH3+])[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1 | -1.1213 |
VFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAAAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKAAELANLINNCMDYEPDHRPSFRAIIRDLNSLF | CCN(C(=O)c1ccc(cc1)Nc1nc2-c(c([nH]1)OCC1CCCCC1)ncn2)CC | 0.488 | 6.31158 | CCN(CC)C(=O)c1ccc(Nc2nc3ncnc-3c(OCC3CCCCC3)[nH]2)cc1 | -0.124668 |
TVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADAGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDAGAASLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRNLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPAEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYR | O=C(C1CC1)Nc1nccc(c1)NC(=O)c1c(Cl)cccc1Cl | 0.0048 | 8.318759 | O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl | 1.162092 |
GSAEAGITGTWSDQLGDTFIVTAGADGALTGTYENAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNSKNAHSATTWSGQYVGGADAKINTQWLLTSGTTNANAWKSTLVGHDTFTKVK | O=CCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=N)N2 | 0.00083 | 9.080922 | N=C1N[C@@H]2[C@H](CCCCC(=O)NCCCCCC=O)SC[C@@H]2N1 | 1.650699 |
HMLTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLGVNG | O=c1cc(CP(=O)(O)O)c2c(o1)cc1c(c2)OCO1 | 15.3 | 4.815309 | O=c1cc(CP(=O)(O)O)c2cc3c(cc2o1)OCO3 | -1.083896 |
SGPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVK | [NH3+]Cc1ccc(c(c1)Cl)c1ccccc1O | 375 | 3.425969 | [NH3+]Cc1ccc(-c2ccccc2O)c(Cl)c1 | -1.974572 |
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP | Nc1cc(cc(c1)c1ccccc1C(=O)O)[C@H]1Nc2ccc(cc2[C@H](C1)c1ccccc1)C(=N)N | 0.041 | 7.387216 | N=C(N)c1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](c1cc(N)cc(-c3ccccc3C(=O)O)c1)N2 | 0.5649 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE | C[NH+](CC[NH+]1CCN(CC1)c1nc(NCc2cccc(c2)Cl)c2c(n1)ccc(c2)c1ccc(=O)n(c1)C)C | 0.044 | 7.356547 | Cn1cc(-c2ccc3nc(N4CC[NH+](CC[NH+](C)C)CC4)nc(NCc4cccc(Cl)c4)c3c2)ccc1=O | 0.545239 |
SMKRVQPCSLDPATQKLITNIFSKEMFKNTMALMDLDVKKMPLGKLSKQQIARGFEALEALEEALKGPTDGGQSLEELSSHFYTVIPHNFGHSQPPPINSPELLQAKKDMLLVLADIELAQALQAVSEQEKTVEEVPHPLDRDYQLLKCQLQLLDSGAPEYKVIQTYLEQTGSNHRCPTLQHIWKVNQEGEEDRFQAHSKLGNRKLLWHGTNMAVVAAILTSGLRIMPHSGGRVGKGIYFASENSKSAGYVIGMKCGAHHVGYMFLGEVALGREHHINTDNPSLKSPPPGFDSVIARGHTEPDPTQDTELELDGQQVVVPQGQPVPCPEFSSSTFSQSEYLIYQESQCRLRYLLEVH | Cc1nc2CCSCc2c(=O)[nH]1 | 2 | 5.69897 | Cc1nc2c(c(=O)[nH]1)CSCC2 | -0.517399 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMNLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | OC(=O)CCC1=C2CC=CC=C2N=C1 | 7.2 | 5.142667 | O=C(O)CCC1=C2CC=CC=C2N=C1 | -0.874033 |
GPAFPGMGSEELRLASFYDWPLTAEVPPELLAAAGFFHTGHQDKVRCFFCYGGLQSWKRGDDPWTEHAKWFPGCQFLLRSKGQEYINNIH | C[NH2+][C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1sc2c(n1)c(ccc2)c1ccccc1)C1CCCCC1)C | 53 | 4.275724 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCCCC1 | -1.429812 |
DRDRLRPPLDERSLRDQLIGAGSGWRQLDVVAQTGSTNADLLARAASGADIDGVVLIAEHQTAGRGRHGRGWAATARAQIILSVGVRVVDVPVQAWGWLSLAAGLAVLDSVAPLIPPAETGLKWPNDVLARGGKLAGILAEVAQPFVVLGVGLNVTQAPEEVDPDATSLLDLGVAAPDRNRIASRLLRELEARIIQWRNANPQLAADYRARSLTIGSRVRVELPGGQDVVGIARDIDDQGRLCLDVGGRTVVVSAGDVVHLR | O=C(NS(=O)(=O)NC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2 | 0.000592 | 9.227678 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C[C@H]1O | 1.744781 |
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ | Cn1cnnc1Sc1ccccc1NS(=O)(=O)c1cccc(c1O)Cl | 0.077 | 7.113509 | Cn1cnnc1Sc1ccccc1NS(=O)(=O)c1cccc(Cl)c1O | 0.389432 |
KENICIVFGGKSAEHEVSILTAQNVLNAIDKDKYHVDIIYITNDGDWRKQNNITAEIKSTDELHLENGEALEISQLLKESSSGQPYDAVFPLLHGPNGEDGTIQGLFEVLDVPYVGNGVLSAASSMDKLVMKQLFEHRGLPQLPYISFLRSEYEKYEHNILKLVNDKLNYPVFVKPANLGSSVGISKCNNEAELKEGIKEAFQFDRKLVIEQGVNAREIEVAVLGNDYPEATWPGEVVKDVAFVQLQIPADLDEDVQLTLRNMALEAFKATDCSGLVRADFFVTEDNQIYINETNAMPGFTAFSMYPKLWENMGLSYPELITKLIELAKERHQDKQKNKYKIDRS | ClCC(C(=O)Nc1ccc(cc1)C(F)(F)F)(C)C | 4 | 5.39794 | CC(C)(CCl)C(=O)Nc1ccc(C(F)(F)F)cc1 | -0.710383 |
MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRKLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV | O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc(=O)[nH]c1=O | 11 | 4.958607 | O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1 | -0.99203 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | CCC[C@@]1(CCc2ccccc2)CC(=C(C(=O)O1)[C@@H](c1cccc(c1)NS(=O)(=O)c1ccc(cn1)C(F)(F)F)CC)O | 0.000019 | 10.721247 | CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 | 2.702276 |
PMILGYWNVRGLTHPIRLLLEYTDSSYEEKRYAMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGSRKITQSNAIMRYLARKHHLCGETEEERIRADIVENQVMDNRMQLIMLCYNPDFEKQKPEFLKTIPEKMKLYSEFLGKRPWFAGDKVTYVDFLAYDILDQYHIFEPKCLDAFPNLKDFLARFEGLKKISAYMKSSRYLSTPIFSKLAQWSNK | O=C(N[C@H](C(=O)NCC(=O)O)CS[C@@H]1[C@@H](O)c2ccccc2-c2c1cccc2)CC[C@@H](C(=O)O)[NH3+] | 0.85 | 6.070581 | [NH3+][C@@H](CCC(=O)N[C@@H](CS[C@H]1c2ccccc2-c2ccccc2[C@@H]1O)C(=O)NCC(=O)O)C(=O)O | -0.279167 |
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP | OC(=O)[C@H]1C=c2c(=N1)ccc(c2)Cl | 3,500 | 2.455932 | O=C(O)[C@H]1C=c2cc(Cl)ccc2=N1 | -2.596442 |
SIWDHDFLQSLNSNYTDETYKRRAEELKGKVKTAIKDVTEPLDQLELIDNLQRLGLAYHFEPEIRNILRNIHNHNKDYNWRKENLYATSLEFRLLRQHGYPVSQEVFSGFKDDKVGFICDDFKGILSLHEASYYSLEGESIMEEAWQFTSKHLKEMMIDVFVAEQAKRALELPLHWKAPMLEARWFIHVYEKREDKNHLLLELAKLEFNTLQAIYQEELKDISGWWKDTGLGEKLSFARNRLVASFLWSMGIAFEPQFAYCRRVLTISIALITVIDDIYDVYGTLDELEIFTDAVARWDINYALKHLPGYMKMCFLALYNFVNEFAYYVLKQQDFDMLLSIKHAWLGLIQAYLVEAKWYHSKYTPKLEEYLENGLVSITGPLIITISYLSGTNPIIKKELEFLESNPDIVHWSSKIFRLQDDLGTSSDEIQRGDVPKSIQCYMHETGASEEVAREHIKDMMRQMWKKVNAYTADKDSPLTRTTAEFLLNLVRMSHFMYLHGDVGFTLLFQPIPL | F/C(=C(/CCC=C(C)C)\C)/CO[P@](=O)(OP(=O)(O)O)O | 39.5 | 4.403403 | CC(C)=CCC/C(C)=C(/F)CO[P@@](=O)(O)OP(=O)(O)O | -1.34796 |
PMVSLAQVRGALCGALLGDCMGAEFEGSDAVELPDVLEFVRLLEKEKKAGTLFYTDDTAMTRAVIQSLIAKPDFDEVDMAKRFAEEYKKEPTRGYGAGVVQVFKKLLSPKYSDVFQPAREQFDGKGSYGNGGAMRVASIALAYPNIQDVIKFARRSAQLTHASPLGYNGAILQALAVHFALQGELKRDTFLEQLIGEMERIEGKLPFCSRLKKIKEFLASSNVPKADIVDELGHGIAALESVPTAIYSFLHCMESDPDIPDLYNNLQRTIIYSISLGGDTDTIATMAGAIAGAYYGMDQVTPSWKRSCEAIVETEESAVKLYELYCKQL | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OC[C@H]2[NH2+]C[C@@H]([C@@H]2O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 0.58 | 6.236572 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2[NH2+]C[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | -0.172754 |
ALYEFVGLLDAHGNVLEVNQVALEGGGITMEEIRGKPFWKARWWQISKKTEATQKRLVETASSGEFVRCDVEILGKSGGREVIAVDFSLLPICNEEGSIVYLLAEGRNITDKKKAEAMLALKNQ | Cc1ccccc1 | 8.5 | 5.070581 | Cc1ccccc1 | -0.920246 |
RFTERAQKVLALAQEEALRLGHNNIGTEHILLGLVREGEGIAAKALQALGLGSEKIQKEVESLIGRGQEMSQTIHYTPRAKKVIELSMDEARKLGHSYVGTEHILLGLIREGEGVAARVLNNLGVSLNKARQQVLQLLGSNETGS | N=C(NP(=O)(O)O)NCCC[C@@H](C(=O)O)[NH3+] | 12.9 | 4.88941 | N=C(NCCC[C@H]([NH3+])C(=O)O)NP(=O)(O)O | -1.036391 |
ETSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL | O=C(C1=CC2=CN=N[C@H]2C=C1)Nc1cccc(c1)c1nnn[nH]1 | 1.1 | 5.958607 | O=C(Nc1cccc(-c2nnn[nH]2)c1)C1=CC2=CN=N[C@H]2C=C1 | -0.350951 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | CC(C[C@@H]([C@H](C[C@H](C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)C)O)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)OCn1nc(cc1C)C)C | 0.0003 | 9.522879 | Cc1cc(C)n(COC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1 | 1.934028 |
MVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS | COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC | 1.43 | 5.844664 | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | -0.423998 |
CDTVSAWQSLRGPGTGGYYLFKTTEGGKTDCTYVKGSNFNDAAQTATYTYGNLGSGNQLTQQTASASISGNAIVVGTDHSEVLYSDGSTCDVVRLNGQIELWIHSSATSNTGNLNSCCTDKFNQEKGSRPEHVVYRSTCPNLPQ | C(C1=NC=NC1)C[NH3+] | 0.0071 | 8.148742 | [NH3+]CCC1=NC=NC1 | 1.053098 |
MMLYSGRSQDGSHLLKSGRYLQQELPVRIAHRIKGFRSLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAHKDLDRVMDYHFTTAGFGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHIDG | CC(CC(=O)C(=O)O)C | 8.8 | 5.055517 | CC(C)CC(=O)C(=O)O | -0.929903 |
GASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPA | O=C1SCC(=O)N1 | 137 | 3.863279 | O=C1CSC(=O)N1 | -1.694221 |
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYK | OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C | 54.82 | 4.261061 | CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O | -1.439212 |
MHGWGYGQDDGPSHWHKLYPIAQGDRQSPINIISSQAVYSPSLQPLELSYEACMSLSITNNGHSVQVDFNDSDDRTVVTGGPLEGPYRLKQFHFHWGKKHDVGSEHTVDGKSFPSELHLVHWNAKKYSTFGEAASAPDGLAVVGVFLETGDEHPSMNRLTDALYMVRFKGTKAQFSCFNPKCLLPASRHYWTYPGSLTTPPLSESVTWIVLREPICISERQMGKFRSLLFTSEDDERIHMVNNFRPPQPLKGRVVKASF | CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N | 0.0008 | 9.09691 | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 1.660949 |
ARPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVHLHVLGGRQMHWPPG | CC(=O)NS(=O)(=O)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N | 0.32 | 6.49485 | CC(=O)NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | -0.007177 |
NRTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRGNGCP | OC(=O)CCc1cc(N(=O)=O)c(cc1C[C@@H](C(=O)O)[NH3+])Cl | 1.5 | 5.823909 | [NH3+][C@@H](Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)O)C(=O)O | -0.437303 |
TIKIGAQSMTESEIVANMIAQLIEHDTDLNTALVKNLGSNYVQHQAMLGGDIDISATRYSGTDLTSTLGKEAEKDPKKALNIVQNEFQKRFSYKWFDSYGFDNTYAFTVTKKFAEKEHINTVSDLKKNASQYKLGVDNAWLKRKGDGYKGFVSTYGFEFGTTYPMQIGLVYDAVKNGKMDAVLAYSTDGRIKAYDLKILKDDKRFFPPYDCSPVIPEKVLKEHPELEGVINKLIGQIDTETMQELNYEVDGKLKEPSVVAKEFLEKHHYFD | OC(=O)[C@@H]1CC[NH2+][C@H]([NH2+]1)C | 1,500 | 2.823909 | C[C@@H]1[NH2+]CC[C@@H](C(=O)O)[NH2+]1 | -2.36054 |
DPTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRALAARNILVESEAHVKIADFGLAKLLPLDKDYYVVRQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMGSERDVPALSRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWSGSR | N#C/C=C/c1ccc(o1)c1nc2c(n1C1CCCCC1)c1-c([nH]c2)ncc1 | 0.027 | 7.568636 | N#C/C=C/c1ccc(-c2nc3c[nH]c4nccc-4c3n2C2CCCCC2)o1 | 0.681205 |
KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSL | CCOc1ccc(cc1NC(=O)c1ccc(c(c1)C(=O)OC)OCC[NH+]1CC[NH2+]CC1)C(=O)C | 1.4 | 5.853872 | CCOc1ccc(C(C)=O)cc1NC(=O)c1ccc(OCC[NH+]2CC[NH2+]CC2)c(C(=O)OC)c1 | -0.418095 |
RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCKDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL | OC[C@H]([C@H]([C@@H]1O[C@](O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O | 1,820 | 2.739929 | CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -2.414378 |
KPITGTINDLNQQVWTLQGQNLVAVPRSDSVTPVTVAVITCKYPEALEQGRGDPIYLGIQNPEMCLYCEKVGEQPTLQLKEQKIMDLYGQPEPVKPFLFYRAKTGRTSTLESVAFPDWFIASSKRDQPIILTSELGKSYNTAFELNIN | COC([C@@H](C(=O)O)Oc1nc(C)cc(n1)c1ccc(c(c1)N)C)(c1ccccc1)c1ccccc1 | 0.0676 | 7.170053 | COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(-c2ccc(C)c(N)c2)n1)C(=O)O | 0.425682 |
QFTTPVVTEMQVIPVAGHDSMLMNLSGAHAPFFTRNIVIIKDNSGHTGVGEIPGGEKIRKTLEDAIPLVVGKTLGEYKNVLTLVRNTFADRDAGGRGLQTFDLRTTIHVVTGIEAAMLDLLGQHLGVNVASLLGDGQQRSEVEMLGYLFFVGNRKATPLPYQSQPDDSCDWYRLRHEEAMTPDAVVRLAEAAYEKYGFNDFKLKGGVLAGEEEAESIVALAQRFPQARITLDPNGAWSLNEAIKIGKYLKGSLAYAEDPCGAEQGFSGREVMAEFRRATGLPTATNMIATDWRQMGHTLSLQSVDIPLADPHFWTMQGSVRVAQMCHEFGLTWGSHSNNHFDISLAMFTHVAAAAPGKITAIDTHWIWQEGNQRLTKEPFEIKGGLVQVPEKPGLGVEIDMDQVMKAHELYQKHGLGARDDAMGMQYLIPGWTFDNKRPCMVR | ONC(=O)[C@H]([C@@H]([C@H](C(=O)O)O)O)O | 800 | 3.09691 | O=C(NO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O | -2.185525 |
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC1=NC=NC1)C)[NH2+]C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1[NH2+]CCC1)CC1=NC=NC1)CC(C)C)CO)Cc1ccccc1 | 0.001 | 9 | CSCC[C@H]([NH2+]C[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=NC=NC1)C(=O)O | 1.598822 |
QVQLVESGGGLVQAGGSLRLSCAASRRSSRSWAMAWFRQAPGKEREFVAKISGDGRLTTYGDSVKGRFTISRDKGKNTVYLQMDSLKPEDTAVYYCAADDNYVTASWRSGPDYWGQGTQVTVSS | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C | 6 | 5.221849 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | -0.823271 |
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWEC | OC(=O)[C@H](Cc1c(=O)[nH]oc1c1nnn(n1)Cc1cccc(c1)Cl)[NH3+] | 0.213 | 6.67162 | [NH3+][C@@H](Cc1c(-c2nnn(Cc3cccc(Cl)c3)n2)o[nH]c1=O)C(=O)O | 0.106147 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | CN1C(=N)NC(C1=O)(c1ccccc1)c1ccccc1 | 3.6 | 5.443697 | CN1C(=N)NC(c2ccccc2)(c2ccccc2)C1=O | -0.681049 |
AGEQLNEFSSSGLGRAYSGEGAIADDAGNVSRNPALITMFDRPTFSAGAVYIDPDVNISGTSPSGRSLKADNIAPTAWVPNMHFVAPINDQFGWGASITSNYGLATEFNDTYAGGSVGGTTDLETMNLNLSGAYRLNNAWSFGLGFNAVYARAKIERFAGDLGQLVAGQIMQSPAGQTQQGQALAATANGIDSNTKIAHLNGNQWGFGWNAGILYELDKNNRYALTYRSEVKIDFKGRAFNNYGLQSGYLTLNLPEMWEVSGYNRVDPQWAIHYSLAYTSWSQFQQLKATSTSGDTLFQKHEGFKDAYRIALGTTYYYDDNWTFRTGIAFDDSPVPAQNRSISIPDQDRFWLSAGTTYAFNKDASVDVGVSYMHGQSVKINEGPYQFESEGKAWLFGTNFNYAFHHHH | C/C=C/CCCC/C=C/CC(=O)O | 0.2 | 6.69897 | C/C=C/CCCC/C=C/CC(=O)O | 0.12368 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGMTLNF | CCOP(=O)(COc1ccc(cc1)C[C@@H]([C@@H](CN(S(=O)(=O)c1ccc(cc1)OC)CC(C)C)O)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)OCC | 0.000003 | 11.585027 | CCOP(=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)OCC | 3.256028 |
MKIAVIGQSLFGQEVYKELKNEGHMIVGVFTIPDKDGKVDPLAIEAEKDGVPVFKFPRWRLKGKAITEVVDQYKAVGAELNVLPFCSQFIPMEVIDHPKHGSIIYHPSLLPRHRGASAINWTLIHGDKKGGFTVFWADDGLDTGPILLQRECDVEPNDNVNSIYKRFLFPEGVKGMVEAVRLIATGKAPRIKQPEEGATYECIQKKENSKIDWNQPAEAIHNWIRGNDRVPGAWAEIDGKSVSFYGSTLLENDHFSSNGQPLEIPGASRAALVTKNGLVLFGNDGKMLLVKNLQFEDGKMIPGSQYFK | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNC2=NC(=N)NC(=O)[C@H]2[NH2+]1 | 0.015 | 7.823909 | N=C1N=C2NC[C@H](CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)[NH2+][C@@H]2C(=O)N1 | 0.844854 |
MHNYVIIDAFASVPLEGNPVAVFFDADDLPPAQMQRIAREMNLSESTFVLKPRNGGDALIRIFTPVNELPFAGHPLLGTAIALGAHTDNHRLYLETQMGTIAFELERQNGSVIAASMDQPIPTWTALGRDAELLKALGISDSTFPIEIYHNGPRHVFVGLPSIDALSALHPDHRALSNFHDMAINCFAGAGRRWRSRMFSPAYGVVEDAATGSAAGPLAIHLARHGQIEFGQPVEILQGVEIGRPSLMFAKAEGRAEQLTRVEVSGNGVTFGRGTIVL | OC(=O)c1cccc(c1N)O | 1.4 | 5.853872 | Nc1c(O)cccc1C(=O)O | -0.418095 |
EDPPACGSIVPRREWRALASECRERLTRPVRYVVVSHTAGSHCDTPASCAQQAQNVQSYHVRNLGWCDVGYNFLIGEDGLVYEGRGWNIKGAHAGPTWNPISIGISFMGNYMNRVPPPRALRAAQNLLACGVALGALRSNYEVKGHRDVQPTLSPGDRLYEIIQTWSHYRA | CCCCCCCCCCCC(=O)O | 1 | 6 | CCCCCCCCCCCC(=O)O | -0.324415 |
DDLYRQSLEIISRYLREQATGSKDSKPLGEAGAAGRRALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV | OC(=O)C1=N[C@@H]2C(=C1CCCOc1cccc3c1cccc3)C=CC=C2c1c(CSCc2nn(c(c2)C)C)nn(c1C)C | 0.098 | 7.008774 | Cc1cc(CSCc2nn(C)c(C)c2C2=CC=CC3=C(CCCOc4cccc5ccccc45)C(C(=O)O)=N[C@@H]23)nn1C | 0.322289 |
KTLKFMTASSPLSPKDPNEKLILQRLEKETGVHIDWTNYQSDFAEKRNLDISSGDLPDAIHNDGASDVDLMNWAKKGVIIPVEDLIDKYMPNLKKILDEKPEYKALMTAPDGHIYSFPWIEELGDGKESIHSVNDMAWINKDWLKKLGLEMPKTTDDLIKVLEAFKNGDPNGNGEADEIPFSFISGNGNEDFKFLFAAFGIGDNDDHLVVGNDGKVDFTADNDNYKEGVKFIRQLQEKGLIDKEAFEHDWNSYIAKGHDQKFGVYFTWDKNNVTGSNESYDVLPVLAGPSGQKHVARTNGMGFARDKMVITSVNKNLELTAKWIDAQYAPLQSVQNNWGTYGDDKQQNIFELDQASNSLKHLPLNGTAPAELRQKTEVGGPLAILDSYYGKVTTMPDDAKWRLDLIKEYYVPYMSNVNNYPRVFMTQEDLDKIAHIEADMNDYIYRKRAEWIVNGNIDTEWDDYKKELEKYGLSDYLAIKQKYYDQYQAN | OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO[C@]1(CO[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]([C@H]([C@@H]1O)O)CO)OC[C@@]1(O[C@H]2O[C@@H](CO)[C@H]([C@H]([C@H]2O)O)O)O[C@@H]([C@@H]([C@H]1O)O)CO | 0.4 | 6.39794 | OC[C@@H]1O[C@H](O[C@]2(CO[C@]3(CO[C@]4(CO[C@]5(CO)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O | -0.069304 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCc1cc2[C@H]3CC[C@]4([C@H]([C@@H]3CCc2cc1OS(=O)(=O)N)CC[C@@H]4O)C | 0.18 | 6.744728 | CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 0.153014 |
SIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVR | Oc1c(O)cccc1c1ccccc1 | 8 | 5.09691 | Oc1cccc(-c2ccccc2)c1O | -0.903367 |
MATVEPETTPTPNPPTTEEEKTESNQEVANPEHYIKHPLQNRWALWFFKNDKSKTWQANLRLISKFDTVEDFWALYNHIQLSSNLMPGCDYSLFKDGIEPMWEDEKNKRGGRWLITLNKQQRRSDLDRFWLETLLCLIGESFDDYSDDVCGAVVNVRAKGDKIAIWTTECENREAVTHIGRVYKERLGLPPKIVIGYQSHADTATKSGSTTKNRFVV | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)N1C[NH+](c2c1nc(N)[nH]c2=O)C | 0.15 | 6.823909 | C[NH+]1CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 0.203776 |
MRYGHFDDAAREYVITTPHTPYPWINYLGSEQFFSLLSHQAGGYSFYRDAKMRRLTRYRYNNIPADAGGRYLYVNDGGDVWTPSWLPVKADLDHFEARHGLGYSRITGERNGLKVETLFFVPLGENAEVQKVTVTNTSDAPKTATLFSFVEFCLWNAQDDQTNYQRNLSIGEVEVEQDGPHGSAIYHKTEYRERRDHYAVFGVNTRADGFDTDRDTFVGAYNSLGEASVPRAGKSADSVASGWYPIGSHSVAVTLQPGESRDLVYVLGYLENPDEEKWADDAHQVVNKAPAHALLGRFATSEQVDAALEALNSYWTNLLSTYSVSSTDEKLDRMVNIWNQYQCMVTFNMSRSASFFETGIGRGMGFRDSNQDLLGFVHLIPERARERIIDIASTQFADGSAYHQYQPLTKRGNNDIGSGFNDDPLWLIAGVAAYIKESGDWGILDEPVPFDNEPGSEVPLFEHLTRSFQFTVQNRGPHGLPLIGRADWNDCLNLNCFSTTPGESFQTTENQAGGVAESVFIAAQFVLYGAEYATLAERRGLADVATEARKYVDEVRAAVLEHGWDGQWFLRAYDYYGNPVGTDAKPEGKIWIEPQGFAVMAGIGVGEGPDDADAPAVKALDSVNEMLGTPHGLVLQYPAYTTYQIELGEVSTYPPGYKENGGIFCHNNPWVIIAETVVGRGAQAFDYYKRITPAYREDISDTHKLEPYVYAQMIAGKEAVRAGEAKNSWLTGTAAWNFVAVSQYLLGVRPDYDGLVVDPQIGPDVPSYTVTRVARGATYEITVTNSGAPGARASLTVDGAPVDGRTVPYAPAGSTVRVEVTV | OC[C@H]1[NH2+]C[C@@H]([C@H]([C@@H]1O)O)O | 570 | 3.244125 | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O | -2.091148 |
GSARLKGITLRIGVIESVPFTIVANVNTTKLTGYVLDLIEYLRDKMGFVADVQLAPPNTSYTGLVLALANGDYDIAIGDITVTSARREIVAFSNSISDNSMRILMRKGTLIDGMDDLKNGKIPYNRIGIRIGTAGEDYYLREISGGSRNFYPLKSRQEMYDSLLAGIIDVSFMDIGTAEYVTNNIYCNLTLVGEDFDKSTFGIVTPKEWLYAKDLDVNILSLRETGILDNLKKKWFQTKACP | OC(=O)C[C@@H](C(=O)O)[NH3+] | 0.87 | 6.060481 | [NH3+][C@@H](CC(=O)O)C(=O)O | -0.285642 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CC(=O)O[C@@H]1[C@@H](COS(=O)(=O)N)O[C@@H]([C@@H]([C@H]1OC(=O)C)O)O | 0.101 | 6.995678 | CC(=O)O[C@@H]1[C@@H](COS(N)(=O)=O)O[C@H](O)[C@H](O)[C@H]1OC(C)=O | 0.313894 |
VTLCSPTEDDWPGMFLLAAASFTDFIGPESATAWRTLVPTDGAVVVRDGSEVVGMALYMDLRLTVPGEVVLPTAGLSFVAVAPTHRRRGLLRAMCAELHRRIADSGYPVAALHASEGGIYGRFGYGPATTLHELTVDRRFARFHADAPGGGGSSVRLVRPTEHRGEFEAIYERWRQQVPGGLLRPQVLWDELLAEAKAAPGGDRESFALLHPDGYALYRVDRTDLKLARVSELRAVTADAHCALWRALIGLDSMERISIITHPQDPLPHLLTDTRLARTTWRQDGLWLRIMNVPAALEARGYAHEVGEFSTVLEVSDGGRFALKIGDGRARCTPTDAAAEIEMDRDVLGSLYLGAHRASTLAAANRLRTKDSQLLRRLDAAFASDVPVQTAFEF | CC[NH+](CCSc1nnc2c(n1)n(C)c1c2cc(cc1)F)CC | 0.096 | 7.017729 | CC[NH+](CC)CCSc1nnc2c3cc(F)ccc3n(C)c2n1 | 0.328029 |
THRFVQKVEEMVQNHMTYSLQDVGGDANWQLVVEEGEMKVYRREVEENGIVLDPLKATHAVKGVTGHEVCNYFWNVDVRNDWETTIENFHVVETLADNAIIIYQTHKRVWPASQRDVLYLSVIRKIPALTENDPETWIVCNFSVDHDSAPLNNRCVRAKINVAMICQTLVSPPEGNQEISRDNILCKITYVANVNPGGWAPASVLRAVAKREYPKFLKRFTSYVQEKTAGKPILF | OCCS(=O)(=O)c1ccc(cc1)c1ccc(c(c1)[C@@H]1C[C@@H]1c1ccccn1)C1CCCC1 | 1.7 | 5.769551 | O=S(=O)(CCO)c1ccc(-c2ccc(C3CCCC3)c([C@@H]3C[C@@H]3c3ccccn3)c2)cc1 | -0.472151 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | CCN(C(=O)c1ccc(c(c1)OC)O)CC | 790 | 3.102373 | CCN(CC)C(=O)c1ccc(O)c(OC)c1 | -2.182023 |
DSLRPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGGGSVTLELSQLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSEDQIVLLKSSAIEVIMLRSNESFTMDDMSWTCGNQDYKYRVSDVTKAGHSLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLSNTLQTYIRCRHPPPGSHLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLVLEVFG | O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](CCCC(O)(C)C)C)C)/C1 | 0.000065 | 10.187087 | C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O | 2.359838 |
MLSRNATSSYFLGWQEYEKNPYHEVHNTNGIIQMGLAENQLCFDLLESWLAKNPEAAAFKKNGESIFAELALFQDYHGLPAFKKAMVDFMAEIRGNKVTFDPNHLVLTAGATSANETFIFCLADPGEAVLIPTPYYPGFDRDLKWRTGVEIVPIHCTSSNGFQITETALEEAYQEAEKRNLRVKGVLVTNPSNPLGTTMTRNELYLLLSFVEDKGIHLISDEIYSGTAFSSPSFISVMEVLKDRNCDENSEVWQRVHVVYSLSKDLGLPGFRVGAIYSNDDMVVAAATKMSSFGLVSSQTQHLLSAMLSDKKLTKNYIAENHKRLKQRQKKLVSGLQKSGISCLNGNAGLFCWVDMRHLLRSNTFEAEMELWKKIVYEVHLNISPGSSCHCTEPGWFRVCFANLPERTLDLAMQRLKAFVGEYY | [NH3+]CCO/C=C/[C@@H](C(=O)O)[NH2+]Cc1c(cnc(c1O)C)COP(=O)(O)O | 0.000011 | 10.958608 | Cc1ncc(COP(=O)(O)O)c(C[NH2+][C@@H](/C=C/OCC[NH3+])C(=O)O)c1O | 2.854444 |
SGLVPRGSHMKMIIAIVQDQDSQELADQLVKNNFRATKLATTGGFLRAGNTTFLCGVNDDRVDEILSVINQTCGNREQLVSPVEVEVGGATVFVMPVDAFHQF | O[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3O[P@](=O)(OC[C@H]2O[C@H]1n1cnc2c1ncnc2N)O)O)n1cnc2c1ncnc2N | 0.37 | 6.431798 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@@H]3[C@@H](CO[P@](=O)(O)O[C@H]2[C@H]1O)O[C@@H](n1cnc2c(N)ncnc21)[C@@H]3O | -0.047598 |
PQITLWKQPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1[C@H]1CCO[C@H]1O2)O)CC(C)C | 0.0012 | 8.920818 | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3O[C@@H]4OCC[C@@H]4[C@H]32)cc1 | 1.54806 |
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP | Oc1ccc(c(c1)Cl)/C=C/c1cc(O)cc(c1)O | 0.73 | 6.136677 | Oc1cc(O)cc(/C=C/c2ccc(O)cc2Cl)c1 | -0.236794 |
EVQVQQSGTVVARPGASVKMSCKASGYTFTNYWMHWIKQRPGQGLEWIGAIYPGNSATFYNHKFRAKTKLTAVTSTTTAYMELSSLTSEDSAVYYCTRGGHGYYGDYWGQGASLTVS | CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](C)[C@@H](C[C@H]1O)O)O | 9.1 | 5.040958 | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](C)[C@H](O)C[C@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | -0.939236 |
EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSA | O=C(OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C | 22 | 4.657578 | C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C | -1.185014 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | C(c1cnc[nH]1)C[NH3+] | 125 | 3.90309 | [NH3+]CCc1cnc[nH]1 | -1.6687 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)O | 0.675 | 6.170696 | N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)O | -0.214985 |
EIPLKYGATNEGKRQDPAMQKFRDNRLGAFIHWGLYAIPGGEWNGKVYGGAAEWLKSWAKVPADEWLKLMDQWNPTKFDAKKWAKMAKEMGTKYVKITTKHHEGFCLWPSKYTKYTVANTPYKRDILGELVKAYNDEGIDVHFYFSVMDWSNPDYRYDIKSKEDSIAFSRFLEFTDNQLKELATRYPTVKDFWFDGTWDASVKKNGWWTAHAEQMLKELVPGVAINSRLRADDKGKRHFDSNGRLMGDYESGYERRLPDPVKDLKVTQWDWEACMTIPENQWGYHKDWSLSYVKTPIEVIDRIVHAVSMGGNMVVNFGPQADGDFRPEEKAMATAIGKWMNRYGKAVYACDYAGFEKQDWGYYTRGKNDEVYMVVFNQPYSERLIVKTPKGITVEKATLLTTGEDITVVETTRNEYNVSVPKKNPGEPYVIQLKVRAA | O[C@@H]1[C@@H](CNC(=O)c2cccc3-c4c(C(=O)c23)cccc4)[NH2+][C@H]([C@H]([C@H]1O)O)C | 0.0633 | 7.198596 | C[C@@H]1[NH2+][C@H](CNC(=O)c2cccc3c2C(=O)c2ccccc2-3)[C@@H](O)[C@H](O)[C@@H]1O | 0.44398 |
LELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKLAMENYVLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGTTQPMKLNTRPSTGLLRHILQQVYNHSVTDPEKLNNYEPFSPEVYGETSFDLVAQMIDEIKMTDDDLFVDLGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKWYGKKHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFANMKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKGSVSWTGKPVSYYLHTIDRTILENYFSSLKNP | CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CSCC[C@@H](C(=O)O)[NH3+] | 0.29 | 6.537602 | CNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O | 0.02023 |
DDFAKLEEQFDAKLGIFALDTGTNRTVTYRPDERFAFASTIKALTVGVLLQQKSIEDLNQRITYTRDDLVNYNPITEKHVDTGMTLKELADASLRYSDNTAQNLILKQIGGPESLKKELRKIGDEVTNPERFEPELNEVNPGETQDTSTARALATSLQAFALEDKLPSEKRELLIDWMKRNTTGDALIRAGVPEGWEVADKTGAGSYGTRNDIAIIWPPKGDPVVLAVLSSRDKKDAKYDDKLIAEATKVVLKAL | OC(=O)C(CC(=O)O)(CC(=O)O)O | 490 | 3.309804 | O=C(O)CC(O)(CC(=O)O)C(=O)O | -2.049043 |
KPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | Fc1ccc(c(n1)C)c1cc(cc(c1)C(=O)NCc1ccc(c(c1)Cl)Cl)Cn1ccn(c1=N)C | 0.0001 | 10 | Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1 | 2.239901 |
EADCGLRPLFEKKSLEDKTERELLESY | CCOC(=O)CO/N=C(\C1(CC1)c1ccc2c(c1)nc(n2C)CNc1ccc(cc1)C(=N)N)/c1ccccn1 | 0.14 | 6.853872 | CCOC(=O)CO/N=C(/c1ccccn1)C1(c2ccc3c(c2)nc(CNc2ccc(C(=N)N)cc2)n3C)CC1 | 0.222984 |
MSAKDERAREILRGFKLNWMNLRDAETGKILWQGTEDLSVPGVEHEARVPKKILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNSTNTWQSLISAAPESQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV | Fc1ccccc1[C@@H]1Nc2ccccc2C(=O)N1CC[N@@H+]1CC[C@@H](CC1)N1[C@@H](Nc2c(C1=O)cccc2)c1ccccc1F | 0.0023 | 8.638272 | O=C1c2ccccc2N[C@@H](c2ccccc2F)N1CC[NH+]1CCC(N2C(=O)c3ccccc3N[C@H]2c2ccccc2F)CC1 | 1.366926 |
KLKLSDWFNPFKRPEVVTMTKWKAPVVWEGTYNRAVLDNYYAKQKITVGLTVFAVGRYIEHYLEEFLTSANKHFMVGHPVIFYIMVDDVSRMPLIELGPLRSFKVFKIKPEKRWQDISMMRMKTIGEHIVAHIQHEVDFLFCMDVDQVFQDKFGVETLGESVAQLQAWWYKADPNDFTYERRKESAAYIPFGEGDFYYHAAIFGGTPTQVLNITQECFKGILKDKKNDIEAQWHDQSHLNKYFLLNKPTKILSPEYCWDYHIGLPADIKLVKMSWQTKEYNVVRNNV | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O | 32 | 4.49485 | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -1.289335 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=N)c1ccc(cc1)[P@@](=O)(O)C | 25 | 4.60206 | C[P@](=O)(O)c1ccc(C(=N)N)cc1 | -1.220605 |
APKAVLVGLPGSGKSTIGRRLAKALGVGLLDTDVAIEQRTGRSIADIFATDGEQEFRRIEEDVVRAALADHDGVLSLGGGAVTSPGVRAALAGHTVVYLEISAAEGVRRTGGNTVRPLLAGPDRAEKYRALMAKRAPLYRRVATMRVDTNRRNPGAVVRHILSRLQVPS | OC(=O)C1=C[C@H]2OCC=C[C@@](C1)([C@H]2O)O | 62 | 4.207608 | O=C(O)C1=C[C@H]2OCC=C[C@@](O)(C1)[C@H]2O | -1.47348 |
IIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDQYTKAEEILSRSIVKRWANFAKYGNPQETQNQSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKV | CC[NH+]([C@@H](CN1c2ccccc2Sc2c1cccc2)C)CC | 1.1 | 5.958607 | CC[NH+](CC)[C@H](C)CN1c2ccccc2Sc2ccccc21 | -0.350951 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C(N[C@H]([C@@H](CN1C[C@H](Cc2c(S1(=O)=O)ccc(c2)F)C(C)C)O)Cc1ccccc1)O[C@H]1CCOC1 | 0.00036 | 9.443698 | CC(C)[C@H]1Cc2cc(F)ccc2S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)C1 | 1.883267 |
GSVVIVGRIILSGSGSITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVVSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQAPPGARSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGIDPNIRTGVRTITTGAPVTYSTYGKFLADGGCSGGAYDIIICDECHSTDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNIEEVALSNTGEIPFYGKAIPIEAIRGGRHLIFCHSKKKCDELAAKLSGLGINAVAYYRGLDVSVIPTIGDVVVVATDALMTGYTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTVPQDAVSRSQRRGRTGRGRRGIYRFVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWESVFTGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHGPTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVVT | CC[C@H](c1ccc(c(c1F)Oc1ccccc1)Cl)[NH2+][C@H](CC(=O)N)C | 0.062 | 7.207608 | CC[C@@H]([NH2+][C@@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F | 0.449757 |
AEYRNWSKPQCDITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPDKCYQFALGQGTTLNNVHSNNTVRGRTPYRTLLMNELGVPFHLGTKQVCIAWSSSSCHDGKAWLHVCITGDDKNATASFIYNGRLVDSVVSWSKEILRTQESECVCINGTCTVVMTDGSASGKADTKILFIEEGKIVHTSTLSGSAQHVEECSCYPRYPGVRCVCRDNWKGSNRPIVDINIKDHSIVSSYVCSGLVGDTPRKNDSSSSSHCLDPNNEEGGHGVKGWAFDDGNDVWMGRTINETSRLGYETFKVIEGWSNPKSKLQINRQVIVDRGNRSGYSGIFSVEGKSCINRCFYVELIRGRKEETEVLWTSNSIVVFCGTSGTYGTGSWPDGADLNLMPI | OC[C@H]([C@H]([C@@H]1O[C@](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@H]2O)O)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O | 645 | 3.19044 | CC(=O)N[C@@H]1[C@@H](O)C[C@](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -2.125564 |
MDVVIASSGGGWQEAQDKALWAPAAKALNITYTQDTFQNWAEARAQVESGSVTWDIIQIGIADEPQAKAAGVLEKLDPDIVNKADFPPGSVTDSFVANSNYSTLIAWNKKTYGDNGPKSMADFFDVKKFPGKRALWNQPIGMIEAAALALGTPRDKVYEFLSTEEGRKAAIAKLTELAPSVSVWWESGAQAAQLIKDGEVDMIITWGGRVQGAINDGANFAYTFNDAQLGTDGYAIVKGAPHRDAAMRFLKEMSKAEYQKDLPNSFATAPANMKAYDLAKYTPEKMATMASAPENVAVQYSVDPNFWAKHAKWASEAYDNVRL | OC[C@H]([C@H]([C@@H]([C@H](C[NH2+][C@H](C(=O)O)CCC(=O)N)O)O)O)O | 0.0794 | 7.10018 | NC(=O)CC[C@H]([NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O | 0.380887 |
PAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGT | OC[C@@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O | 540 | 3.267606 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@@H](O)CO)[C@@H](O)[C@H]1O | -2.076095 |
VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRELTFRVVVGEHNLNQNNGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLAQSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYLPTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQYAVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)C(C)C)Cc1ccccc1)NC(=O)C(F)(F)F | 0.22 | 6.657578 | CC(C)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1 | 0.097144 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CC#CCNS(=O)(=O)c1cc(ccc1C(=O)O)S(=O)(=O)N | 0.0007 | 9.154902 | CC#CCNS(=O)(=O)c1cc(S(N)(=O)=O)ccc1C(=O)O | 1.698126 |
NLYFQSMKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKAEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFK | Fc1ccc(cc1)[C@H]1Nc2cc(F)cc3c2c([C@@H]1c1ncnn1C)n[nH]c3=O | 0.0011 | 8.958608 | Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 | 1.572286 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | ClC1=C[C@@H](N(C=C1)C)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+] | 63.5 | 4.197226 | CN1C=CC(Cl)=C[C@@H]1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1 | -1.480135 |
EVQLVESGGGLVKAGGSLILSCGVSNFRISAHTMNWVRRVPGGGLEWVASISTSSTYRDYADAVKGRFTVSRDDLEDFVYLQMHKMRVEDTAIYYCARKGSDRLSDNDPFDAWGPGTVVTVSPASTKGPSVFPLAPGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSQTYICNVNHKPSNTKVDKKVEP | OC[C@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]2[C@H](O)[C@@H](O)O[C@@H]([C@H]2O)CO)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O | 0.1 | 7 | OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | 0.316664 |
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETNKFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA | O=C(N[C@H](C(=O)O)CCC(=O)O)N[C@H](C(=O)O)CCCCn1nnc(c1)COCCOCCNc1ccc(cc1N(=O)=O)N(=O)=O | 0.000024 | 10.619789 | O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nn1)C(=O)O)C(=O)O | 2.637234 |
SDEEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAIRQMNLQQQPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLTDVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRDIKSDNILLGMDGSVKLTDFGFCAQITPEQSKRSTMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLEMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEAT | CCN1c2nc(NCC[C@@H]3CC[N@@H+](CC3)C)ncc2CC(=C1O)c1ccc(cc1Cl)c1cncc(n1)C | 0.022 | 7.657578 | CCN1C(O)=C(c2ccc(-c3cncc(C)n3)cc2Cl)Cc2cnc(NCCC3CC[NH+](C)CC3)nc21 | 0.738223 |
TTEIHPSCVTRQKVIGAGEFGEVYKGMLKKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRA | COc1cc2c(ccnc2cc1OCCC[NH+]1CCOCC1)Oc1ccc(cc1F)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F | 0.052 | 7.283997 | COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCC[NH+]1CCOCC1 | 0.498728 |
LSWQDYFMANAELISKRSTCNRAYVGAVLVKNNRIIATGYNGGVADTDNCDDVGHEMEDGHCIRTVHAEMNALIQCAKEGISANNTEIYVTHFPCINCTKALLQAGVKKITYNTAYRIHPFAIELMTQKEVEYVQHDVPRVKLG | 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 | 28.200001 | 4.549751 | 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 | -1.254139 |
YNKIVSHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIGWAKHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLSFEDELVYADDYIMDEDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMHIEDVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKAVQHFYNIKLEGKVPMHKLFLEMLEA | Oc1ccc(c(c1)C)Cl | 0.788 | 6.103474 | Cc1cc(O)ccc1Cl | -0.25808 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Cc1ncc(o1)c1ccc(cc1)S(=O)(=O)N | 0.00005 | 10.30103 | Cc1ncc(-c2ccc(S(N)(=O)=O)cc2)o1 | 2.432884 |
ASHDKQFSLFLHKASAHGWKVAFVLEELSLSYEIVLVDVAKNEQKSPEFMKLNPNGRTPALIDHGNSDFVIWESNAMVQYVADKYDTERKISMAPGTDDFYIQLQWQYFQGTGQGPYFGQLVWFTLYHEEKIPSAVTRYKEEALRVFSVLERVLSNQEWLVGGKMTIADISFVSWNDMIVHFLDNFDFEKEFPATAAWHYKMLKRPTIKRPWDERRKLMSRQ | O=C(N[C@H](C(=O)NCC(=O)O)CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])CC[C@@H](C(=O)O)[NH3+] | 3.09 | 5.510042 | [NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O | -0.638517 |
VMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIAGFKVADIPETNEKICRATFKAGADAIIVHGFPGADSVRACLNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSTRPERLSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGRSIYLADNPAAAAAGIIESIK | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc(F)c(=O)[nH]c1=O)COP(=O)(O)O | 645 | 3.19044 | O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F | -2.125564 |
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.