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 |
|---|---|---|---|---|---|
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | OCc1ccc(cc1)CN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)Cc1ccc(cc1)CO)Cc1ccccc1)O | 0.00034 | 9.468521 | O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1 | 1.899181 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=N(=O)c1c(ncnc1O)NCc1ccc(cc1)S(=O)(=O)N | 0.2 | 6.69897 | NS(=O)(=O)c1ccc(CNc2ncnc(O)c2[N+](=O)[O-])cc1 | 0.12368 |
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEK | CNC(=O)c1ccccc1SC1=CC=C2C(=NN=C2/C=C/c2ccccn2)C1 | 0.0038 | 8.420217 | CNC(=O)c1ccccc1SC1=CC=C2C(/C=C/c3ccccn3)=NN=C2C1 | 1.227135 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | C#CCCCn1c(Cc2cc(OC)c(c(c2Cl)OC)OC)nc2c1nc(F)nc2N | 0.133 | 6.876148 | C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21 | 0.237265 |
SIKFELIDVPIPQGTNVIIGQAHFIKTVEDLYEALVTSVPGVKFGIAFCEASGKRLVRHEANDEELRNLAIDLCKKIAAGHVFVIYIRNAWPINVLNAIKNVPEVVRIFAATANPLKVIVAEVEPERRGVVGVVDGHSPLGVETEKDREERKKFLREVVKYKL | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N | 15 | 4.823909 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -1.078382 |
LPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHCGIASFPSYPEI | C[C@H](NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1)CNc1ccc(cc1)OC(F)(F)F | 0.032 | 7.49485 | C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1 | 0.633902 |
VPVEEYLVHALQGSVSSGQAHSLASLAKTWSDNEGVLLTEKLKPVDYEYREEVHWMTHQPRVGRGSFGEVHRMKDKQTGFQCAVKKVRLEVFRVEELVACAGLSSPRIVPLYGAVREGPWVNIFMELLEGGSLGQLIKQMGCLPEDRALYYLGQALEGLEYLHTRRILHGDVKADNVLLSSDGSRAALCDFGHALCLQPDGLSLLTGDYIPGTETHMAPEVVMGKPCDAKVDIWSSCCMMLHMLNGCHPWTQYFRGPLCLKIASEPPPIREIPPSCAPLTAQAIQEGLRKEPVHRASAMELRRKVGKALQEVGGLKSPWKGEYKEPR | NC(=O)c1ccc2c(-c3sccc3CCO2)n1 | 1.28 | 5.89279 | NC(=O)c1ccc2c(n1)-c1sccc1CCO2 | -0.393145 |
SVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFNFDDYEEEEIRVSINEKCGKEFSEF | O=C(N[C@@H](C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)CCCNC(=N)N)CCCCCCCC(=O)N1CCN(CC1)c1[nH]cnc2-c1ccn2 | 0.000003 | 11.522879 | N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(c2[nH]cnc3nccc2-3)CC1)C(=O)O | 3.216186 |
QRWELALGRFWDYLRWVQTLSEQVQEELLSSQVTQELRALMDETMKELKAYKSELEEQLTPVAEETRARLSKELQAAQARLGADMEDVRGRLVQYRGEVQAMLGQSTEELRVRLASHLRKLRKRLLRDADDLQKRLAVYQA | Clc1cccc(c1)C1(CCC1)C(=N)N | 900 | 3.045758 | N=C(N)C1(c2cccc(Cl)c2)CCC1 | -2.218318 |
ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | NC1=N[C@H]2C(=N1)N=CC=C2 | 1.3 | 5.886056 | NC1=N[C@@H]2C=CC=NC2=N1 | -0.397462 |
PREYEFAEKILFTEEEIRTRIKEVAKRIADDYKGKGLRPYVNPLVLISVLKGSFMFTADLCRALCDFNVPVRMEFICVSSYGLTSSGQVRMLLDTRHSIEGHHVLIVEDIVDTALTLNYLYHMYFTRRPASLKTVVLLDKREGRRVPFSADYVVANIPNAFVIGYGLDYDDTYRELRDIVVLRPEVY | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O | 76.800003 | 4.114639 | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -1.53308 |
SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR | COC(=O)c1cc(N)cc(c1)c1c(C)noc1C | 202 | 3.694649 | COC(=O)c1cc(N)cc(-c2c(C)noc2C)c1 | -1.802327 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT | O=C1[C@H](CCN1[C@H](C(=O)N1CCOCC1)C)NS(=O)(=O)c1ccc(s1)c1ccc(s1)Cl | 0.004 | 8.39794 | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)C1=O | 1.212854 |
DLTQDEFTQLSQSIAEFHTYQLGNGRCSSLLAQRIHAPPETVWSVVRRFDRPQIYKHFIKSCNVSEDFEMRVGCTRDVNVISGLPANTSRERLDLLDDDRRVTGFSITGGEHRLRNYKSVTTVHRFEKRIWTVVLESYVVDVPEGNSEEDTRLFADTVIRLNLQKLASITEAMN | OC(=O)C[C@@H](/C=C/[C@@]1(O)C(=CC(=CC1(C)C)O)C)C | 52 | 4.283997 | CC1=CC(O)=CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)CC(=O)O | -1.424508 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNVIGRNLLTQIGATLNF | CC(CN(S(=O)(=O)c1ccc2c(c1)OCO2)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C | 0.00085 | 9.070581 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)OCO2 | 1.64407 |
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | OC(=O)c1sc2c(c1OCC(=O)O)cccn2 | 230 | 3.638272 | O=C(O)COc1c(C(=O)O)sc2ncccc12 | -1.838469 |
ASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPAD | O=C(N[C@H]1CC(=O)NC1=O)OCc1ccccc1 | 4 | 5.39794 | O=C1C[C@H](NC(=O)OCc2ccccc2)C(=O)N1 | -0.710383 |
NGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYSEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPL | OC[C@H]1[NH2+][C@H]([C@@H]([C@@H]1O)O)C1=CN=C2[C@H]1N=CNC2=O | 0.000056 | 10.251812 | O=C1NC=N[C@H]2C([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)=CN=C12 | 2.401332 |
AIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTFA | OC(=O)CCc1ccc2c(c1)OCO2 | 1,200 | 2.920819 | O=C(O)CCc1ccc2c(c1)OCO2 | -2.298413 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASSTEFPDGFWLGEQLVCWPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHRTAAVEGPFVTLDMEDCGYNI | CCc1cc(ccc1O)CC[NH3+] | 660 | 3.180456 | CCc1cc(CC[NH3+])ccc1O | -2.131965 |
YRYTGKLRPHYPLMPTRPVPSYIQRPDYADHPLGMSESEQALKGTSQIKLLSSEDIEGMRLVCRLAREVLDVAAGMIKPGVTTEEIDHAVHLACIARNCYPSPLNYYNFPKSCCTSVNEVICHGIPDRRPLQEGDIVNVDITLYRNGYHGDLNETFFVGEVDDGARKLVQTTYECLMQAIDAVKPGVRYRELGNIIQKHAQANGFSVVRSYCGHGIHKLFHTAPNVPHYAKNKAVGVMKSGHVFTIEPMICEGGWQDETWPDGWTAVTRDGKRSAQFEHTLLVTDTGCEILTRRLDSARPHFMS | [NH3+][C@H](P(=O)(O)O)CCC1CCCC1 | 9.9 | 5.004365 | [NH3+][C@@H](CCC1CCCC1)P(=O)(O)O | -0.962696 |
HIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFI | CC(Nc1ccc2n(n1)c(nn2)[C@H](c1cnc2-c1ccc[nH]2)C)C | 0.0101 | 7.995678 | CC(C)Nc1ccc2nnc([C@@H](C)c3cnc4[nH]cccc3-4)n2n1 | 0.954972 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | C[C@H]1CCCC[C@H]1Oc1cccc(c1O)C1=NC2=CC(=C(CC2=N1)C(=N)N)F | 11 | 4.958607 | C[C@H]1CCCC[C@H]1Oc1cccc(C2=NC3=CC(F)=C(C(=N)N)CC3=N2)c1O | -0.99203 |
SKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFEGINVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQHSKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHRDVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVDLQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLNVYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLLRYDHQERLTALEAMTHPYFQQVRAAE | CSC1=NC2=C(Br)C(=C([C@@H](C2=N1)Br)Br)Br | 0.07 | 7.154902 | CSC1=NC2=C(Br)C(Br)=C(Br)[C@H](Br)C2=N1 | 0.415968 |
MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA | CC/C=C/CCCCCCCCCC(=O)O | 1.84 | 5.735182 | CC/C=C/CCCCCCCCCC(=O)O | -0.494184 |
RDENKLEELKEQGFARIAIANEPPFTAVGADGKVSGAAPDVAREIFKRLGVADVVASISEYGAMIPGLQAGRHDAITAGLFMKPERCAAVAYSQPILCDAEAFALKKGNPLGLKSYKDIADNPDAKIGAPGGGTEEKLALEAGVPRDRVIVVPDGQSGLKMLQDGRIDVYSLPVLSINDLVSKANDPNVEVLAPVEGAPVYCDGAAFRKGDEALRDAFDVELAKLKESGEFAKIIEPYGFSAKAAMSTTREKLCAAK | O[C@H]1CNC(=N[C@@H]1C(=O)O)C | 0.5 | 6.30103 | CC1=N[C@H](C(=O)O)[C@@H](O)CN1 | -0.131431 |
PAMLPISMSDEGDSFLVKDSLGENKIPKNPSKVVILDLGILDTFDALKLNDKVVGVPAKNLPKYLQQFKNKPSVGGVQQVDFEAINALKPDLIIISGRQSKFYDKLKEIAPTLFVGLDNANFLSSFENNVLSVAKLYGLEKEALEKISDIKNEIEKAKSIVDEDKKALIILTNSNKISAFGPQSRFGIIHDVLGINAVDENIKVGTHGKSINSEFILEKNPDYIFVVDRNVILGNKERAQGILDNALVAKTKAAQNKKIIYLDPEYWYLASGNGLESLKTMILEIKNAVK | O=C(c1cccc(c1O)O)NCCCCCCCCNC(=O)c1cccc(c1O)O | 0.058 | 7.236572 | O=C(NCCCCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O | 0.468325 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC(=O)N[C@@H](C(C)(C)C)C(=O)N[N@@H+](Cc1ccc(cc1)c1ccccn1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O | 0.00048 | 9.318759 | COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[N@H+](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C | 1.803171 |
VVLQRRDWENPGVTQLNRLAAHPPFASWRNSEEARTDRPSQQLRSLNGEWRFAWFPAPEAVPESWLECDLPEADTVVVPSNWQMHGYDAPIYTNVTYPITVNPPFVPTENPTGCYSLTFNVDESWLQEGQTRIIFDGVNSAFHLWCNGRWVGYGQDSRLPSEFDLSAFLRAGENRLAVMVLRWSDGSYLEDQDMWRMSGIFRDVSLLHKPTTQISDFHVATRFNDDFSRAVLEAEVQMCGELRDYLRVTVSLWQGETQVASGTAPFGGEIIDERGGYADRVTLRLNVENPKLWSAEIPNLYRAVVELHTADGTLIEAEACDVGFREVRIENGLLLLNGKPLLIRGVNRHEHHPLHGQVMDEQTMVQDILLMKQNNFNAVRCSHYPNHPLWYTLCDRYGLYVVDEANIETHGMVPMNRLTDDPRWLPAMSERVTRMVQRDRNHPSVIIWSLGNESGHGANHDALYRWIKSVDPSRPVQYEGGGADTTATDIICPMYARVDEDQPFPAVPKWSIKKWLSLPGETRPLILCEYAHAMGNSLGGFAKYWQAFRQYPRLQGGFVWDWVDQSLIKYDENGNPWSAYGGDFGDTPNDRQFCMNGLVFADRTPHPALTEAKHQQQFFQFRLSGQTIEVTSEYLFRHSDNELLHWMVALDGKPLASGEVPLDVAPQGKQLIELPELPQPESAGQLWLTVRVVQPNATAWSEAGHISAWQQWRLAENLSVTLPAASHAIPHLTTSEMDFCIELGNKRWQFNRQSGFLSQMWIGDKKQLLTPLRDQFTRAPLDNDIGVDEATRIDPNAWVERWKAAGHYQAEAALLQCTADTLADAVLITTAHAWQHQGKTLFISRKTYRIDGSGQMAITVDVEVASDTPHPARIGLNCQLAQVAERVNWLGLGPQENYPDRLTAACFDRWDLPLSDMYTPYVFPSENGLRCGTRELNYGPHQWRGDFQFNISRYSQQQLMETSHRHLLHAEEGTWLNIDGFHMGIGGDDSWSPSVSAEFQLSAGRYHYQLVWCQK | OC[C@H]1OC(=O)[C@@H]([C@H]([C@H]1O)O)O | 220 | 3.657577 | O=C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | -1.826093 |
MNLDVWQHIRQEAKELAENEPMLASFFHSTILKHQNLGGALSYLLANKLANPIMPAISLREIIEEAYQSNPSIIDCAACDIQAVRHRDPAVELWSTPLLYLKGFHAIQSYRITHYLWNQNRKSLALYLQNQISVAFDVDIHPAAKIGHGIMFDHATGIVVGETSVIENDVSILQGVTLGGTGKESGDRHPKVREGVMIGAGAKILGNIEVGKYAKIGANSVVLNPVPEYATAAGVPARIVS | OC(=O)[C@@H]([NH3+])CS | 1 | 6 | [NH3+][C@@H](CS)C(=O)O | -0.324415 |
GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVK | CCc1ccccc1c1c(Cl)cc(cc1Cl)C[NH3+] | 6.5 | 5.187087 | CCc1ccccc1-c1c(Cl)cc(C[NH3+])cc1Cl | -0.845557 |
DVYHDGACPEVKPVDNFDWSQYHGKWWEVAKYPSPNGKYGKCGWAEYTPEGKSVKVSRYDVIHGKEYFMEGTAYPVGDSKIGKIYHSRTVGGYTRKTVFNVLSTDNKNYIIGYSCRYDEDKKGHWDHVWVLSRSMVLTGEAKTAVENYLIGSPVVDSQKLVYSDFSEAACKVN | Oc1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=O)c1 | 0.0352 | 7.453457 | O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 | 0.607366 |
HWGYGGHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCCNC(=O)c1ccc(cc1)S(=O)(=O)N | 0.038 | 7.420217 | CCCNC(=O)c1ccc(S(N)(=O)=O)cc1 | 0.586056 |
HTAEAGITGTWYNQLGSTLIVTAGADGALTGTYESAVGNAEGSYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSASTWSGQYVGGAEARINTQVLTTSGTTEANAWKSTLVGHDTFTKVK | OC(=O)CCCCC[C@H]1NC(=O)N[C@H]1C | 0.00049 | 9.309804 | C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O | 1.79743 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1ccc(cc1)c1cnc2c(c1)cccc2 | 0.0025 | 8.60206 | NS(=O)(=O)c1ccc(-c2cnc3ccccc3c2)cc1 | 1.343711 |
IPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV | CC[C@H](N1[C@H](c2ccc(cc2)Cl)[C@H](C[C@](C1=O)(C)CC(=O)O)c1cccc(c1)Cl)[C@@H](O)C | 0.0004 | 9.39794 | CC[C@@H]([C@H](C)O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | 1.853933 |
SLLNSRYKLVCYYTNWSWYRPGIGKYSPEDIDPSLCTHIVYGFAVLGNDGLMTAHDTWSDYDNRFYERVVEYKRYGIKVSLALGGWNDSAGDKYSKLVNDPAARAKFVQHAVAFLEKYGFDGLDLDWEYPKCWQVDCSKGPDSDKQGFADLVHELSAVLKPKGLLLSAAVSPNKMVIDAGYDVPVLARLLDWIAVMTYDYHGQWDKKTGHVAPLYYHPDDDTTYFNANYTIHYWMEKGTPASKIVMGMPMYGQSFTIENRGIHGLNIPVSDGGEPGEYTRAKGFLAYYEICDRIRNSGWTVVKDPYQRMGPYAYKGNQWVSFDDVEIIKKKVNFIKSLNLGGGMIWALDLDDYRNRCGQGKHPLLNAIKTELLNPKI | C=CCNc1nc(SCc2ccc(cc2)Cl)nc2c1c1CC[N@@H+](Cc1s2)C | 1.72 | 5.764472 | C=CCNc1nc(SCc2ccc(Cl)cc2)nc2sc3c(c12)CC[N@H+](C)C3 | -0.475407 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEIGHKAIGTVLVGPTPVNIIGRNLLTQIGTLNF | CC[C@@H]([C@@H]1NC(=O)[C@@H]([NH2+]C[C@H](C[C@H](C(=O)N[C@@H]2[C@H](O)Cc3c2cccc3)Cc2ccccc2)O)Cc2ccc(cc2)OCCCCCNC1=O)C | 0.0006 | 9.221848 | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([NH2+]C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)Cc2ccc(cc2)OCCCCCNC1=O | 1.741044 |
DDLYRQSLEIISRYLREQATGSKDSKPLGEAGAAGRRALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVE | O=C1N[C@H](Cc2ccc(c(c2)CCc2ccccc2)Cl)CC(=O)N(C)CCC[NH2+][C@H](CC(=O)N[C@@H]2C(=O)N(C1)c1ccccc1CC2)Cc1ccc(cc1)Cl | 0.34 | 6.468521 | CN1CCC[NH2+][C@@H](Cc2ccc(Cl)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(CCc4ccccc4)c3)CC1=O)C2=O | -0.024056 |
LSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSR | OC[C@@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N[C@H](C(=O)N)C)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CCc1ccccc1)CC(C)C | 0.33 | 6.481486 | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCc1ccccc1)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)OP(=O)(O)O | -0.015744 |
HMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASRLDLSGWFVAGYSGGDIYH | CC([C@@H]1NC(=O)N(C1=O)Cc1ccc(cc1)C(C)(C)C)C | 18 | 4.744728 | CC(C)[C@@H]1NC(=O)N(Cc2ccc(C(C)(C)C)cc2)C1=O | -1.129144 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFA | OC(=O)c1cccc(c1)Oc1cccc2c1ccc(n2)c1nnn(c1)c1ccc(c(c1)F)O | 0.071 | 7.148742 | O=C(O)c1cccc(Oc2cccc3nc(-c4cn(-c5ccc(O)c(F)c5)nn4)ccc23)c1 | 0.412019 |
SVRIVDVREITKPISSPIRNAYIDFTKMTTSLVAVVTDVVREGKRVVGYGFNSNGRYGQGGLIRERFASRILEADPKKLLNEAGDNLDPDKVWAAMMINEKPGGHGERSVAVGTIDMAVWDAVAKIAGKPLFRLLAERHGVKANPRVFVYAAGGYYYPGKGLSMLRGEMRGYLDRGYNVVKMKIGGAPIEEDRMRIEAVLEEIGKDAQLAVDANGRFNLETGIAYAKMLRDYPLFWYEEVGDPLDYALQAALAEFYPGPMATGENLFSHQDARNLLRYGGMRPDRDWLQFDCALSYGLCEYQRTLEVLKTHGWSPSRCIPHGGHQMSLNIAAGLGLGGNESYPDLFQPYGGFPDGVRVENGHITMPDLPGIGFEGKSDLYKEMKALAE | O[C@H]([C@@H](C(=O)O)O)C(=O)O | 20 | 4.69897 | O=C(O)[C@@H](O)[C@@H](O)C(=O)O | -1.158478 |
MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIE | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O | 40 | 4.39794 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OP(=O)(O)O)[C@@H]2O)[C@@H](O)[C@H]1O | -1.351462 |
EPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | CCCCOc1ccc(cc1Cl)CSC(=N)N | 15 | 4.823909 | CCCCOc1ccc(CSC(=N)N)cc1Cl | -1.078382 |
DPPAVHLSNGPGQEPIAVMTFDLTKITKTSSSFEVRTWDPEGVIFYGDTNPKDDWFMLGLRDGRPEIQLHNHWAQLTVGAGPRLDDGRWHQVEVKMEGDSVLLEVDGEEVLRLRQVSGPLTSKRHPIMRIALGGLLFPASNLRLPLVPALDGCLRRDSWLDKQAEISASAPTSLRSC | O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C | 0.0009 | 9.045757 | C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 1.628156 |
LFLAQEIIRKKRDGHALSDEEIRFFINGIRDNTISEGQIAALAMTIFFHDMTMPERVSLTMAMRDSGTVLDWKSLHLNGPIVDKHSTGGVGDVTSLMLGPMVAACGGYIPMISGRGLGHTGGTLDKLESIPGFDIFPDDNRFREIIKDVGVAIIGQTSSLAPADKRFYATRDITATVDSIPLITASILAKKLAEGLDALVMDVKVGSGAFMPTYELSEALAEAIVGVANGAGVRTTALLTDMNQVLASSAGNAVEVREAVQFLTGEYRNPRLFDVTMALCVEMLISGKLAKDDAEARAKLQAVLDNGKAAEVFGRMVAAQKGPTDFVENYAKYLPTAMLTKAVYADTEGFVSEMDTRALGMAVVAMGGGRRQASDTIDYSVGFTDMARLGDQVDGQRPLAVIHAKDENNWQEAAKAVKAAIKLADKAPESTPTVYRRISE | OC[C@H]1O[C@H](C[C@@H]1N=N#N)n1cc(C)c(=O)[nH]c1=O | 410 | 3.387216 | Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O | -1.999416 |
GSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE | CCN1c2ccc(c3c2c(C1=O)ccc3)NS(=O)(=O)c1cc(Br)ccc1OC | 0.137 | 6.863279 | CCN1C(=O)c2cccc3c(NS(=O)(=O)c4cc(Br)ccc4OC)ccc1c23 | 0.229015 |
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLTKQSEEGVTFKSHLDGSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYF | Nc1cc(CSCC[NH+](C)C)c2c(c1)c(=O)[nH]c(n2)N | 3.5 | 5.455932 | C[NH+](C)CCSCc1cc(N)cc2c(=O)[nH]c(N)nc12 | -0.673205 |
VDLERLQALAAEWLQVIGEDPGREGLLKTPERVAKAWAFLTRGYRQRLEEVVGGAVFPAEGSEMVVVKGVEFYSMCEHHLLPFFGKVHIGYIPDGKILGLSKFARIVDMFARRLQVQERLAVQIAEAIQEVLEPQGVGVVVEGVHLCMMMRGVEKQHSRTVTSAMLGVFRENQKTREEFLSHLR | O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)[N+]1=c2[nH]c(=N)[nH]c(=O)c2=NC1=O | 0.0054 | 8.267606 | N=c1[nH]c(=O)c2c([nH]1)=[N+]([C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)N=2 | 1.1293 |
SMSYSWTGALVTPCAAEEQKLPINALSNSLLRHHNMVYSTTSRSACQRQKKVTFDRLQVLDSHYQDVLKEVKAAASKVKANLLSVEEACSLTPPHSARSKFGYGAKDVRCHARKAVTHINSVWKDLLEDSVTPIDTTIMAKNEVFCVQPGGRKPARLIVFPDLGVRVCEKMALYDVVSKLPQAVMGSSYGFQYSPGQRVEFLVQAWKSKKSPMGFSYDTRCFDSTVTESDIRTEEAIYQCCDLDPQARVAIKSLTERLYVGGPLTNSKGENCGYRRCRASGVLTTSCGNTLTCYIKARAACRAAGLQDCTMLVCGDDLVVICESAGVQEDAASLRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDGAGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMFAPTLWARMILMTHFFSVLIARDQLEQALDCEIYGACYSIEPLDLPPIIQRLHGLSAFSLHSYSPGEINRVAACLRKLGVPPLRAWRHRARSVRAKLLSRGGRAAICGKYLFNWAVRTKLKLTPIAAAGQLDLSGWFTAGYSGGDIYHS | CC(=C)COc1ccc(c(c1)F)[C@@H]1N(C(=O)c2nc(oc2C)C)c2cccc(c2NC2=C1S(=O)(=O)CC(C2)(C)C)O | 0.0023 | 8.638272 | C=C(C)COc1ccc([C@H]2C3=C(CC(C)(C)CS3(=O)=O)Nc3c(O)cccc3N2C(=O)c2nc(C)oc2C)c(F)c1 | 1.366926 |
MSNISLIVGLGNPGSEYAQTRHNAGFWFVEQLADKYGITLKNDPKFHGISGRGNIEGHDVRLLLPMTYMNRSGQSVVPFSKFYQIAPEAILIAHDELDMNPGVIRLKTGGGHGGHNGLRDIVPHIGPNFHRLRIGIGHPGSKERVSGHVLGKAPSNEQSLMDGAIDHALSKVKLLVQGQVPQAMNQINAYKPA | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=N)[nH]c1=O | 0.00479 | 8.319665 | N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 1.162673 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | C=CCN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)CC=C)Cc1ccccc1)O | 0.0047 | 8.327902 | C=CCN1C(=O)N(CC=C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 1.167954 |
NLPTAQEVQGLMARYIELVDVGDIEAIVQMYADDATVEDPFGQPPIHGREQIAAFYRQGLGGGKVRACLTGPVRASHNGCGAMPFRVEMVWNGQPCALDVIDVMRFDEHGRIQTKQAYWSEVNLSVR | Oc1ccc2c(c1)ccc1c2C=C[C@]2(C1=CCC2=O)C | 0.9 | 6.045757 | C[C@]12C=Cc3c(ccc4cc(O)ccc34)C1=CCC2=O | -0.295081 |
MNQSSLLAEFGDPITRVENALQALREGRGVLLLDDEDRENEGDIIYAVESLTTAQMALMIRECSGIVCLCLTEAQADRLALPPMVVNNNSANQTAFTVSIEAKHGVTTGVSAQDRVTTIKTAANPQAKPEDLARPGHVFPLRARAGGVLARRGHTEGTVDLMQMAGLQPAGVLCELTNPDGSMAKTPEIIEFGKLHNMPVLTIEDMVQYRIQFDLKL | ONC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O | 100 | 4 | O=C(NO)[C@H](O)[C@H](O)COP(=O)(O)O | -1.606573 |
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | CC[C@H](CNC(=O)[C@@H](N[P@](=O)(CNC(=O)OCc1ccccc1)O)CC(C)C)C | 0.31 | 6.508638 | CC[C@@H](C)CNC(=O)[C@H](CC(C)C)N[P@@](=O)(O)CNC(=O)OCc1ccccc1 | 0.001662 |
MIKEFNTQTTLNVGLEALWAAQSKDITLVVPKVLPNIVKDVQVIEGDGGVGTKLIFNFLPGIAPVNYQREVITEYDELSHTIGLQVVEGGYLNQGLSYYKTTFQFSAISENKTLVNVKISYDHESELIEEKVKPTKTSESTLFYLGQLEKFLLN | OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H]([C@@]2(C)C(=O)O3)O | 13.4 | 4.872895 | C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O | -1.046978 |
PKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK | O[C@@H]([C@@H](Cc1ccccc1)[NH3+])C(=O)N[C@H](C(=O)O)CC(C)C | 0.4782 | 6.32039 | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)O | -0.119019 |
DELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEG | CO[C@H]1/C=C/CCN(C)C(=O)C[C@](c2cc3N(C[C@H]4[C@H]1CC4)C[C@@]1(CCCc4c1ccc(c4)Cl)COc3cc2)(O)C(=O)NS(=O)(=O)N(C)C | 0.0001 | 10 | CO[C@H]1/C=C/CCN(C)C(=O)C[C@](O)(C(=O)NS(=O)(=O)N(C)C)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3 | 2.239901 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Fc1c(Sc2nc3c(s2)cccc3)c(F)c(c(c1F)S(=O)(=O)N)F | 0.000067 | 10.173925 | NS(=O)(=O)c1c(F)c(F)c(Sc2nc3ccccc3s2)c(F)c1F | 2.3514 |
ATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQLPPEEGGLNGSVMWIDTENTFRPERIREIAQNRGLDPDEVLKHIAYARAFNSNHQMLLVQQAEDMIKELLNTDRPVKLLIVDSLTSHFRSEYIGRGALAERQQKLAKHLADLHRLANLYDIAVFVTNQVSATLRVYLRKGKGGKRIARLIDAPHLPEGEAVFSITEKGIED | COC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)[NH3+] | 570 | 3.244125 | COC(=O)[C@@H]([NH3+])CC1=CN=C2C=CC=C[C@H]12 | -2.091148 |
SVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLR | CC[NH+]([C@@H]1CC[N@H+](CC1)Cc1cc(C#CCNc2ccccc2)cc(c1O)I)CC | 9.7 | 5.013228 | CC[NH+](CC)C1CC[NH+](Cc2cc(C#CCNc3ccccc3)cc(I)c2O)CC1 | -0.957013 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEIGHKAIGTVLVGPTPVNIIGRNLLTQIGTLNF | NC(=O)C[C@@H]1NC(=O)CCCOc2ccc(C[C@H](NC1=O)[C@@H](C[N@@H+]1CCCC[C@H]1C(=O)NC(C)(C)C)O)cc2 | 0.005 | 8.30103 | CC(C)(C)NC(=O)[C@@H]1CCCC[N@H+]1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 | 1.150727 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | C[NH2+][C@@H]1CN(c2cccc(c2)OC)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N | 0.0017 | 8.769551 | C[NH2+][C@@H]1CN(c2cccc(OC)c2)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 1.451086 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASF | OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N | 0.065 | 7.187087 | NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl | 0.436601 |
GNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSYKTEFDFSDYVKWKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGARPDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKFASKPASEFVKILDTFEKLKDLFTELQKKIY | FC(O[C@H](C(F)(F)F)Cl)F | 800 | 3.09691 | FC(F)O[C@@H](Cl)C(F)(F)F | -2.185525 |
ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPPYTDGAKLVEPEWFKWSQQKRNEEAKKLLAEAGFTADKPLTFDLLYNTSDLHKKLAIAVASIWKKNLGVNVNLENQEWKTFLDTRHQGTFDVARAGWCADYNEPTSFLNTMLSDSSNNTAHYKSPAFDKLIADTLKVADDTQRSELYAKAEQQLDKDSAIVPVYYYVNARLVKPWVGGYTGKDPLDNIYVKNLYIIKH | [NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])[NH3+] | 5.2 | 5.283997 | [NH3+]CCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)O | -0.78343 |
TVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQDQPDYLNAAVALETSLAPEELLNHTQRIELQQGRVRKAERWGPRTLDLDIMLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW | Nc1nc2ncc(nc2c(=O)[nH]1)CO[P@](=O)(O[P@@](=O)(O[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O)O | 0.47 | 6.327902 | Nc1nc2ncc(CO[P@@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc2c(=O)[nH]1 | -0.114204 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C([C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)OCc1ccccc1F)O)O)OCc1ccccc1F)N[C@@H]1[C@H](O)Cc2c1cccc2 | 0.0032 | 8.49485 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.274981 |
MSKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFEGINVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQHSKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHRDVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVDLQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLNAYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLLRYDHQERLTALEAMTHPYFQQVRAAENS | c1ccc(cc1)Nc1nc(Nc2ccccc2)n2c(n1)ccn2 | 0.26 | 6.585027 | c1ccc(Nc2nc(Nc3ccccc3)n3nccc3n2)cc1 | 0.050633 |
STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMSKERLLALKRSMS | CN(c1ncc2c(n1)ccn(c2=O)C)C | 37.5 | 4.425969 | CN(C)c1ncc2c(=O)n(C)ccc2n1 | -1.333493 |
SHMASMKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSAGGPLLCPAGHAVGIFRAAVSTRGVAKAVAFIPVESLETTMR | O=C(OC(C)(C)C)N[C@H]1CCCCC/C=C\[C@H]2[C@](NC(=O)[C@H]3N(C1=O)C[C@@H](C3)OC(=O)n1cc3c(c1)cccc3F)(C2)C(=O)NS(=O)(=O)C1CC1 | 0.208 | 6.681937 | CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)n3cc4cccc(F)c4c3)CN2C1=O | 0.11276 |
LHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERR | COc1cc(O)ccc1/C=C/1\CCCN=C1c1cccnc1 | 0.003 | 8.522879 | COc1cc(O)ccc1/C=C1\CCCN=C1c1cccnc1 | 1.292949 |
NPPPPETSNPNRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE | CCCCc1c(C)nc2n(c1C)nc(n2)SCc1nc2c(n1CC)c(=O)[nH]c(=O)n2CCCC | 1.4 | 5.853872 | CCCCc1c(C)nc2nc(SCc3nc4c(c(=O)[nH]c(=O)n4CCCC)n3CC)nn2c1C | -0.418095 |
GHAADRIARLPGQPAVDFDMYSGYITVDEGAGRSLFYLLQEAPEDAQPAPLVLWLNGGPGCSSVAYGASEELGAFRVKPRGAGLVLNEYRWNKVANVLFLDSPAGVGFSYTNTSSDIYTSGDNRTAHDSYAFLAKWFERFPHYKYRDFYIAGESYAGHYVPELSQLVHRSKNPVINLKGFMVGNGLIDDYHDYVGTFEFWWNHGIVSDDTYRRLKEACLHDSFIHPSPACDAATDVATAEQGNIDMYSLYTPVCNI | OC(=O)[C@H](Cc1ccccc1)CC(=O)O | 200 | 3.69897 | O=C(O)C[C@@H](Cc1ccccc1)C(=O)O | -1.799557 |
EEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | COc1ccc(cc1OCCCC(=O)O)c1c(C#N)c(N)nc2c1c(N)c(s2)C(=O)N | 0.547 | 6.262012 | COc1ccc(-c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23)cc1OCCCC(=O)O | -0.156444 |
EPREEAGALGPAWDESQLRSYSFPTRPIPRLSQSDPRAEELIENEEPVVLTDTNLVYPALKWDLEYLQENIGNGDFSVYSASTHKFLYYDEKKMANFQNFKPRSNREEMKFHEFVEKLQDIQQRGGEERLYLQQTLNDTVGRKIVMDFLGFNWNWINKQQGKRGWGQLTSNLLLIGMEGNVTPAHYDEQQNFFAQIKGYKRCILFPPDQFECLYPYPVHHPCDRQSQVDFDNPDYERFPNFQNVVGYETVVGPGDVLYIPMYWWHHIESLLNGGITITVNFWYKGAPTPEYPLKAHQKVAIMRNIEKMLGEALGNPQEVGPLLNTMIKGRYN | OC(=O)CNC(=O)C(=O)O | 1,200 | 2.920819 | O=C(O)CNC(=O)C(=O)O | -2.298413 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | CCC1=C(C(=O)C)C(=N[C@@H]1C(=O)N(Cc1cccc(c1)C(=O)N)C)C | 12 | 4.920819 | CCC1=C(C(C)=O)C(C)=N[C@@H]1C(=O)N(C)Cc1cccc(C(N)=O)c1 | -1.016255 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVVVGPTPVNIIGRNLLTQIGATLNF | 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 | 0.0072 | 8.142668 | 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 | 1.049204 |
DVYAQEKQDFVQHFSQIVRVLTEDEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYK | OP(=O)(C(P(=O)(O)O)Nc1nccc(c1)c1ccc(cc1)O[C@@H]1C=C1)O | 0.172 | 6.764472 | O=P(O)(O)C(Nc1cc(-c2ccc(OC3C=C3)cc2)ccn1)P(=O)(O)O | 0.165672 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=N)c1sc2c(c1)c(I)ccc2 | 0.44 | 6.356547 | N=C(N)c1cc2c(I)cccc2s1 | -0.09584 |
DEAEASKFVEEYDRTSQVVWNEYAEANWNYNTNITTETSKILLQKNMQIANHTLKYGTQARKFDVNQLQNTTIKRIIKKVQDLERAALPAQELEEYNKILLDMETTYSVATVCHPNGSCLQLEPDLTNVMATSRKYEDLLWAWEGWRDKAGRAILQFYPKYVELINQAARLNGYVDAGDSWRSMYETPSLEQDLERLFQELQPLYLNLHAYVRRALHRHYGAQHINLEGPIPAHLLGNMWAQTWSNIYDLVVPFPSAPSMDTTEAMLKQGWTPRRMFKEADDFFTSLGLLPVPPEFWNKSMLEKPTDGREVVCHASAWDFYNGKDFRIKQCTTVNLEDLVVAHHEMGHIQYFMQYKDLPVALREGANPGFHEAIGDVLALSVSTPKHLHSLNLLSSDEHDINFLMKMALDKIAFIPFSYLVDQWRWRVFDGSITKENYNQEWWSLRLKYQGLCPPVPRTQGDFDPGAKFHIPSSVPYIRYFVSFIIQFQFHEALCQAAGHTGPLHKCDIYQSKEAGQRLATAMKLGFSRPWPEAMQLITGQPNMSASAMLSYFKPLLDWLRTENELHGEKLGWPQ | [NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[NH2+][C@H](C(=O)O)CCc1ccccc1 | 0.00027 | 9.568636 | [NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O | 1.963362 |
VNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQL | CO[C@H]1/C=C/C=C/CCOC(=O)[C@@H]2CCCN([NH2+]2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([C@@H]([C@H]1C)OC)C)C(C)C)Cc1cccc(c1)O | 0.025 | 7.60206 | CO[C@H]1/C=C/C=C/CCOC(=O)[C@@H]2CCCN([NH2+]2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)[C@H](OC)[C@H]1C | 0.702632 |
ELSGTVTFWDTSNEAEKATYQALAEGFEKEHPKVDVKYVNVPFGEANAKFKNAAGGNSGAPDVMRTEVAWVADFASIGYLAPLDGTPALDDGSDHLPQAAASTRYEGKTYAVPQVIDTLALFYNKELLTKAGVEVPGSVAELKTAAAEITEKTGATGLYLRGDDPYWFLPYLYGEGGDLVDEKNKTVTVDDEAGVRAYRVIKDLVDSKAAITDASDGWNNMQNAFKSGKVAMMVNGPWAIEDVKAGARFKDAGNLGVAPVPAGSAGQGSPQGGWNLSVYAGSKNLDASYAFVKYMSSAKVQQQTTEKLSLLPTRTSVYEVPSVADNEMVKFFKPAVDKAVERPWIAEGNALFEPIRLQMANVLSGETSPDEAAANTGDAYRKLLKDYK | OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)[NH2+][C@H]1C=C(CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O | 10 | 5 | C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@H](O)[C@@H](O)[C@@H]1O | -0.965494 |
RPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVHLHVLGGRQMHWPPG | O=C(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=N)[nH]c2=O)NCCc1ccccc1 | 1.56 | 5.806875 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COC(=O)NCCc4ccccc4)[C@@H](O)[C@H]3O)c2[nH]1 | -0.448223 |
SEISRQEFQRRRQALVEQMQPGSAALIFAAPEVTRSADSEYPYRQNSDFWYFTGFNEPEAVLVLIKSDDTHNHSVLFNRVRDLTAEIWFGRRLGQDAAPEKLGVDRALAFSEINQQLYQLLNGLDVVYHAQGEYAYADVIVNSALEKLRKGSRQNLTAPATMIDWRPVVHEMRLFKSPEEIAVLRRAGEITAMAHTRAMEKCRPGMFEYHLEGEIHHEFNRHGARYPSYNTIVGSGENGCILHYTENECEMRDGDLVLIDAGCEYKGYAGDITRTFPVNGKFTQAQREIYDIVLESLETSLRLYRPGTSILEVTGEVVRIMVSGLVKLGILKGDVDELIAQNAHRPFFMHGLSHWLGLDVHDVGVYGQDRSRILEPGMVLTVEPGLYIAPDAEVPEQYRGIGIRIEDDIVITETGNENLTASVVKKPEEIEALMVAARKQ | C[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](Cc1ccccc1)[NH3+])O | 14 | 4.853872 | C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(N)=O | -1.059173 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=c1oc2cc(ccc2c2c1CCCCC2)OS(=O)(=O)N | 0.045 | 7.346787 | NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3 | 0.538982 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C(N[C@H](C(=O)N[C@H]([C@@H](C(=O)N1CSC([C@H]1C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(C)C)O)Cc1ccccc1)CS(=O)(=O)C)COc1cccc2c1ccnc2 | 0.00002 | 10.69897 | CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)COc2cccc3cnccc23)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O | 2.687995 |
MNIVITGAKGFVGKNLKADLTSTTDHHIFEVHRQTKEEELESALLKADFIVHLAGVGSYLDHVLDILTRNTKKPAILLSSSIEQLLREYAEEYGNTVYIYRWPNLFGKWCKPNYNSVIATFCYKIARNEEIQVNDRNVELTLNYVDDIVAEIKRAIEGTPTIENGVPTVPNVFKVTLGEIVDLLYKFKQSRLDRTLPKLDNLFEKDLYSTYLSYLPSTDFSYPLLMNVDDRGSFTEFIKTPDRGQVSVNISKPGITKGNHWHHTKNEKFLVVSGKGVIRFRHVNDDEIIEYYVSGDKLEVVDIPVGYTHNIENLGDTDMVTIMWVNEMFDPNQPDTYFLEV | CC(=C1C=CC=CC(=O)C1=O)C | 27 | 4.568636 | CC(C)=C1C=CC=CC(=O)C1=O | -1.242032 |
QPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT | Fc1ccc(cc1)[C@H]1COC[C@H]1Nc1cncc(n1)C(=O)c1cn(c2c1c(N)ncn2)C(C)C | 0.0006 | 9.221848 | CC(C)n1cc(C(=O)c2cncc(N[C@@H]3COC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21 | 1.741044 |
SRYTTEFHELEKIGSGEFGSVFKCVKRLDGCIYAIKRSKKPLAGSVDEQNALREVYAHAVLGQHSHVVRYFSAWAEDDHMLIQNEYCNGGSLADAISENYRIMSYFKEAELKDLLLQVGRGLRYIHSMSLVHMDIKPSNIFISRTKVMFKIGDLGHVTRISSPQVEEGDSRFLANEVLQENYTHLPKADIFALALTVVCAAGAEPLPRNGDQWHEIRQGRLPRIPQVLSQEFTELLKVMIHPDPERRPSAMALVKHSVLLS | COc1cc2c(cc1OCCC[N@@H+]1CC[N@@H+](CC1)C)ncc(c2Nc1cc(Cl)c(c(c1)Cl)OC)C#N | 0.0437 | 7.359519 | COc1cc2c(Nc3cc(Cl)c(OC)c(Cl)c3)c(C#N)cnc2cc1OCCC[NH+]1CC[NH+](C)CC1 | 0.547144 |
KEIVFGTTVGDFGDMVKEQIQAELEKKGYTVKLVEFTDYVRPNLALAEGELDINVFQHKPYLDDFKKEHNLDITEVFQVPTAPLGLYPGKLKSLEEVKDGSTVSAPNDPSNFARVLVMLDELGWIKLKDGINPLTASKADIAENLKNIKIVELEAAQLPRSRADVDFAVVNGNYAISSGMKLTEALFQEPSFAYVNWSAVKTADKDSQWLKDVTEAYNSDAFKAYAHKRFEGYKSPAAWNE | CSCC[C@H]([NH3+])C(=O)O | 0.0002 | 9.69897 | CSCC[C@H]([NH3+])C(=O)O | 2.046916 |
IWKKKYIKLIVVGDSGLGKTTLIKSLISIPGERLQVHDGSYTPTEQFRRDPESLSSTVSWRDEEDRVIWVYKIQDTPGYGDELDVFRNLKMVQDYIESQNRKWLELEQARIEDPRVDLCIFCIPPHRLRPIDLKYMFELGKHVPVVPVVTKADTMTIREANTYRTEVANRIANPMVPGIHDKINIFKFERDTLERAGVQDHATPHPPFLVIASNDISEELAAAEPPLFWPERRYPWGTAEAFNKEHSDLLAVRALLMKEALEEISKTKRARYEAWRRT | O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(O[P@@](=O)(S)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O | 5.4 | 5.267606 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)S)[C@@H](O)[C@H]3O)c2[nH]1 | -0.793937 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT | O=C(N[C@@H](C(=O)NCCc1ccccc1)Cc1cccc(c1)C(=N)N)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 | 0.025 | 7.60206 | N=C(N)c1cccc(C[C@@H](NC(=O)N[C@H]2[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)C(=O)NCCc2ccccc2)c1 | 0.702632 |
PARVAIVMGSKSDWATMQFAAEIFEILNVPHHVEVVSANRTPDKLFSFAESAEENGYQVIIAGAGGAAHLPGMIAAKTLVPVLGVPVQSAALSGVDSLYSIVQMPRGIPVGTLAIGKAGAANAALLAAQILATHDKELHQRLNDWRKAQTDEVLENPDPRGA | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc(c1N)C(=O)O)COP(=O)(O)O | 20.9 | 4.679854 | Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -1.170733 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)[C@@H]1O/C(=C\OC(=O)C)/[C@H]([C@H]([C@H]1O)O)O)OS(=O)(=O)N | 0.01 | 8 | COC(=O)[C@@H]1C[C@@H](OS(N)(=O)=O)CN1S(=O)(=O)[C@@H]1O/C(=C\OC(C)=O)[C@@H](O)[C@@H](O)[C@H]1O | 0.957743 |
DMDTLRERLLAGDRAALARAITLAESRRADHRAAVRDLIDAVLPQTGRAIRVGITGVPGVGKSTTIDALGSLLTAAGHKVAVLAVDPSSTRTGGSILGDKTRMARLAIDRNAFIRPSPSSGTLGGVAAKTRETMLLCEAAGFDVILVETVGVGQSETAVADLTDFFLVLMLPGAGDELQGIKKGIFELADMIAVNKADDGDGERRASAAASEYRAALHILTPPSATWTPPVVTISGLHGKGLDSLWSRIEDHRSKLTATGEIAGKRREQDVKWMWALVHERLHQRLVGSAEVRQATAEAERAVAGGEHSPAAGADAIATLIGL | O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(NP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O | 0.11 | 6.958607 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 | 0.290128 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1cccs1 | 0.34 | 6.468521 | NS(=O)(=O)c1cccs1 | -0.024056 |
DPTQFEERHLKFLRQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYNLKLIMEFLPYGSLREYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG | N#CCC(=O)N1CCC[C@H](C1)N1C=N[C@H]2C1=C1C=CN=C1N=C2 | 0.0012 | 8.920818 | N#CCC(=O)N1CCC[C@@H](N2C=N[C@@H]3C=NC4=NC=CC4=C32)C1 | 1.54806 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[NH2+]CC[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1 | 0.00153 | 8.815309 | CC(C)(C)OC(=O)N[C@H](CC[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1 | 1.48042 |
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.