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 |
|---|---|---|---|---|---|
PKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK | OC(=O)[C@@H](C[P@@](=O)([C@@H](CCc1ccccc1)[NH3+])O)Cc1ccccc1 | 0.079 | 7.102373 | [NH3+][C@H](CCc1ccccc1)[P@@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O | 0.382293 |
DDDDQVAFSFILDNIVTQKMMAVPDSWPFHHPVNKKFVPDYYKVIVNPMDLETIRKNISKHKYQSRESFLDDVNLILANSVKYNGPESQYTKTAQEIVNVCYQTLTEYDEHLTQLEKDICTAKEAALEEAELESLDPMT | CN(C(=O)c1cccc(c1)C1=CN(C)C(=O)C2=NC=C[C@@H]12)C | 0.015 | 7.823909 | CN(C)C(=O)c1cccc(C2=CN(C)C(=O)C3=NC=C[C@@H]23)c1 | 0.844854 |
GPLGSMSQSNRELVVDFLSYKLSQKGYSWSQMAAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGN | [NH3+]Cc1ccc(cc1)OCCCc1sc(nc1C(=O)O)c1ccc2c(c1)/C(=N/Nc1nc3c(s1)cccc3)/CCC2 | 0.00055 | 9.259637 | [NH3+]Cc1ccc(OCCCc2sc(-c3ccc4c(c3)/C(=N/Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cc1 | 1.76527 |
NDTSEVMLLDTGWEFSQSGTEKWMPATVPGTVHQDLISHELLPNPFYGMNEKKIQWVENEDWEYRTSFIVSEEQLNRDGIQLIFEGLDTYADVYLNGSLLLKADNMFVGYTLPVKSVLRKGENHLYIYFHSPIRQTLPQYASNGFNYPADNDHHEKHLSVFSRKAPYSYGWDWGIRMVTSGVWRPVTLRFYDIATISDYYVRQLSLTDENARLSNELIVNQIVPQKIPAEVRVNVSLNGTTVTEVKQQVTLQPGINHITLPAEVTNPVRWMPNGWGTPTLYDFSAQIACGDRIVAEQSHRIGLRTIRVVNEKDKDGESFYFEVNGIPMFAKGANYIPQDALLPNVTTERYQTLFRDMKEANMNMVRIWGGGTYENNLFYDLADENGILVWQDFMFACTPYPSDPTFLKRVEAEAVYNIRRLRNHASLAMWCGNNEILEALKYWGFEKKFTPEVYQGLMHGYDKLFRELLPSTVKEFDSDRFYVHSSPYLANWGRPESWGTGDSHNWGVWYGKKPFESLDTDLPRFMSEFGFQSFPEMKTIAAFAAPEDYQIESEVMNAHQKSSIGNSLIRTYMERDYIIPESFEDFVYVGLVLQGQGMRHGLEAHRRNRPYCMGTLYWQLNDSWPVVSWSSIDYYGNWKALHYQAKRAFAPVLINPIQQNDSLSVYLISDRLDTMEQMTLEMKVVDFDGKTLGKKIQVHSLEVPANTSKCVYRAKLDGWLTPEDCRRSFLKLILKDKSGHQVAESVHFFRKTKDLQLPPTSVSYQMKQTDGKCELTLFSSMLAKDIFIETPLQGARYSDNFFDLLPGERKKVIITSPRIKLPVNIKHIRETYK | OC[C@H]1C[C@H]2[N@H+](C[C@]1(O)[C@@H]([C@@H]2O)O)Cc1ccccc1 | 13 | 4.886056 | OC[C@H]1C[C@@H]2[C@@H](O)[C@@H](O)[C@@]1(O)C[N@@H+]2Cc1ccccc1 | -1.038541 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | O=C(N[C@H](C(=O)N)Cc1ccc(cc1)NC(=N)N)CSc1ccc(cc1)Cl | 200 | 3.69897 | N=C(N)Nc1ccc(C[C@H](NC(=O)CSc2ccc(Cl)cc2)C(N)=O)cc1 | -1.799557 |
HHHSQERPTFYRQELIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESRNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPL | O=C(Nc1cccc(c1Cl)Cl)Nc1cc(nn1c1ccccc1)C(C)(C)C | 0.004 | 8.39794 | CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccccc2)n1 | 1.212854 |
GLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIHADNSVSVQDDGRGIPTGIGVSAAEVIMTVLHAHGVGVSVVNALSQKLELVIQREGKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFWPSLETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHYE | CO[C@@H]1[C@@H](OC(=O)C2=N[C@H](C=C2)C)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1Cl)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)O | 0.0012 | 8.920818 | CO[C@@H]1[C@@H](OC(=O)C2=N[C@@H](C)C=C2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C | 1.54806 |
EQAGTNTAENHPQLQSQQCTTSGGCKPLSTKVVLDSNWRWVHSTSGYTNCYTGNEWDTSLCPDGKTCAANCALDGADYSGTYGITSTGTALTLKFVTGSNVGSRVYLMADDTHYQLLKLLNQEFTFDVDMSNLPCGLNGALYLSAMDADGGMSKYPGNKAGAKYGTGYCDSQCPKDIKFINGEANVGNWTETGSNTGTGSYGTCCSEMDIWEANNDAAAFTPHPCTTTGQTRCSGDDCARNTGLCDGDGCDFNSFRMGDKTFLGKGMTVDTSKPFTVVTQFLTNDNTSTGTLSEIRRIYIQNGKVIQNSVANIPGVDPVNSITDNFCAQQKTAFGDTNWFAQKGGLKQMGEALGNGMVLALSIWDDHAANMLWLDSDYPTDKDPSAPGVARGTCATTSGVPSDVESQVPNSQVVFSNIKFGDIGSTFSGTS | O[C@@H](COc1cccc2c1cccc2)/C=N\C(C)C | 270 | 3.568636 | CC(C)/N=C\[C@@H](O)COc1cccc2ccccc12 | -1.883111 |
ETVQDCENKLPPSLKSRLCEIRRYEIIEGPEMDKHIHCVMRALDFVYEDGRGDYHKLYDPLNIIELDKRHDVNLEKCIGECVQVPTSERAHVFYKCLLKSTTGRTFKKVFDLMELKKAGKVPQHQRYTAEFVQIMKDYDKALNC | [NH3+]CCC1=CN=C2[C@H]1C=CC=C2 | 0.053 | 7.275724 | [NH3+]CCC1=CN=C2C=CC=C[C@@H]12 | 0.493425 |
AGVSEYELPEDPRWELPRDRLVLGKPLGEGQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIMEYASKGNLREYLQARRPPGPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLARDIHHIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQ | C[N@@H+]1CCN(CC1)C1=CC=C2C(=NC(=N2)c2c(=O)[nH]c3c(c2N)c(F)ccc3)C1 | 0.0645 | 7.19044 | C[NH+]1CCN(C2=CC=C3N=C(c4c(N)c5c(F)cccc5[nH]c4=O)N=C3C2)CC1 | 0.438751 |
SSKKVTLSVLSREQSEGVGARVRRSIGRPELKNLDPFLLFDEFKGGRPGGFPDHPHRGFETVSYLLEGGSMAHEDFCGHTGKMNPGDLQWMTAGRGILHAEMPCSEEPAHGLQLWVNLRSSEKMVEPQYQELKSEEIPKPSKDGVTVAVISGEALGIKSKVYTRTPTLYLDFKLDPGAKHSQPIPKGWTSFIYTISGDVYIGPDDAQQKIEPHHTAVLGEGDSVQVENKDPKRSHFVLIAGEPLREPVIQHGPFVMNTNEEISQAILDFRNAKNGFERAKTWKSKIGN | Clc1ccc(cc1)NC(=O)[C@@H]1CN(CC(C1)(F)F)C(=O)c1cccc(c1)c1ccco1 | 4.3 | 5.366531 | O=C(Nc1ccc(Cl)cc1)[C@@H]1CN(C(=O)c2cccc(-c3ccco3)c2)CC(F)(F)C1 | -0.730518 |
SVKLAGNSSLCPVSGWAIYSKDNSVRIGSKGDVFVIREPFISCSPLECRTFFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSASACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNVLRTQESECACVNGSCFTVMTDGPSNGQASYKIFRIEKGKIVKSVEMNAPNYHYEECSCYPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDKTGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWTGTDNNFSIKQDIVGINEWSGYSGSFVQHPELTGLDCIRPCFWVELIRGRPKENTIWTSGSSISFCGVNSDTVGWSWPDGAELPFTID | CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CC | 0.52 | 6.283997 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H]([NH3+])[C@H]1NC(C)=O | -0.142351 |
MAIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTFAGTDRPDG | COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)OCc1cc2c(o1)cccc2 | 75 | 4.124939 | COc1ccc2c(c1)cc(C(=O)OCc1cc3ccccc3o1)n2CC(=O)O | -1.526477 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | CC(CN(S(=O)(=O)c1ccc2c(c1)sc(n2)NC1CC1)C[C@H]([C@H](Cc1cc(F)cc(c1)F)NC(=O)O[C@@H]1C[C@H]2[C@H]3[C@@H]1CCO[C@H]3OC2)O)C | 0.000002 | 11.69897 | CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@@H]1C[C@@H]2CO[C@@H]3OCC[C@H]1[C@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 | 3.329074 |
NLYFQSMSRVLQAEELHEKALDPFLLQAEFFEIPMNFVDPKEYDIPGLVRKNRYKTILPNPHSRVCLTSPDPDDPLSSYINANYIRGYGGEEKVYIATQGPIVSTVADFWRMVWQEHTPIIVMITNIEEMNEKCTEYWPEEQVAYDGVEITVQKVIHTEDYRLRLISLKSGTEERGLKHYWFTSWPDQKTPDRAPPLLHLVREVEEAAQQEGPHCAPIIVHCSAGIGRTGCFIATSICCQQLRQEGVVDILKTTCQLRQDRGGMIQTCEQYQFVHHVMSLYEKQLSH | O[C@@H](c1ccc(c(c1)Cl)Cl)c1cccc(c1)c1ccc(cc1)[C@H](P(=O)(O)O)O | 27.200001 | 4.565431 | O=P(O)(O)[C@H](O)c1ccc(-c2cccc([C@@H](O)c3ccc(Cl)c(Cl)c3)c2)cc1 | -1.244087 |
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFFLQDIVKVDSSTNEVDLVYYERQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAASSTRPVQVLSPQIAVVTHDGSVMFSPAQRLSFMCDPTGVDSEEGVTCAVKFESWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRER | C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C1=CN=C2[C@H]1C=CC=C2 | 0.275 | 6.560668 | C[N@H+]1[C@H]2CC[C@@H]1C[C@H](OC(=O)C1=CN=C3C=CC=C[C@@H]13)C2 | 0.035017 |
KITVWTHFGGPELEWLKEQARTFERTSGTKVEVVEVPFAEIKQKFILGAPQGQAADLVVTVPHDWVGEMAQAGVLEPVGKYVTQAYLADLQGVAVEAFTFGGRLMGLPAFAESVALIYNKKYVKEPPRTWEEFLALAQKLTTGATFGFLYNIGDPYFNFGFFKAFGAENVFAKDAKGNLDPTKLLIGGEVGEKALQFIKDLRFKYNLVPEGVDYGVADGAFKDGALAMILNGPWALGDYKKAKVDFGIAPFPVPPGAKNPWGPFLGVQGVVVNAYSKNKTQAVNFAKTLVTGRNLVAFNQAGGRIPVSKSAVKQLEKDPVVAGFSKVFPLGAPMPNIPEMGKVWGPWGNAISLAIQRPDSNVKKIVEDMVAEIKKAIG | OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O | 1 | 6 | OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -0.324415 |
MEIVEYPDPILRAKNKRIDIFDENLKNLVDAMFDVMYKTDGIGLSAPQVGLNVQLMVFNPAGEPGEGKEIVLVNPKIKKYSDKLVPFDEGCLSFPGIYAEVVRPQSVKIDARDITGERFSISLSRLPARIFQHEYDHLEGVLFFDRMTDQVLDSIREELEALEKKYEEKTGLPSPERVEAR | CCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C)CC(=O)NO | 0.14 | 6.853872 | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 0.222984 |
DVSFRLSGADPSSYGMFIKDLRNALPHTEKVYNIPLLLPSVSGAGRYLLMHLFNYDGNTITVAVDVTNVYIMGYLALTTSYFFNEPAADLASQYVFRSARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDTAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSSATISLENSWSGLSKQIQLAQGNNGVFRTPTVLVDSKGNRVQITNVTSNVVTSNIQLLLNTKNI | 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 | 0.0321 | 7.493495 | 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 | 0.633033 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NC)C(C)C)OCc1ccc(cc1)c1cscc1)O)O)OCc1ccc(cc1)c1cscc1 | 0.0012 | 8.920818 | CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2ccsc2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2ccsc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C | 1.54806 |
ALVKEEIQAKEYLENLNKELAKRTNVETEAAWAYGSNITDENEKKKNEISAELAKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDTLSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREFYDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLEDIFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSEIADIVSPFPEKPLVDVSAEMEKQGYTPLKMFQMGDDFFTSMNLTKLPQDFWDKSIIEKPTDGRDLVCHASAWDFYLTDDVRIKQCTRVTQDQLFTVHHELGHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKDYVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAFWKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYKSACIKAGQYDPDNVELPLDNCDIYGSAAAGAAFHNMLSMGASKPWPDALEAFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWTTSNKCVS | [NH3+]CCCC[C@@H](C(=O)N[C@@H](C(=O)O)CC1=CN=C2C1=CC=CC2)[NH2+][C@H](C(=O)O)CCc1ccccc1 | 11.3 | 4.946921 | [NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@H](CC1=CN=C2CC=CC=C12)C(=O)O | -0.999521 |
PQITLWKRPLVTVKIGGQLKEALLDTGADDTIFEEMSLPGRWKPIMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPLNVIGRNLLTQIGCTLNF | CCC[C@@]1(CCc2ccccc2)CC(=C(C(=O)O1)[C@@H](c1cccc(c1)NS(=O)(=O)c1ccc(cn1)C(F)(F)F)CC)O | 0.015 | 7.823909 | CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 | 0.844854 |
CPSQCSCSGTTVDCRSKRHASVPAGIPTNAQILYLHDNQITKLEPGVFDSLINLKELYLGSNQLGALPVGVFDSLTQLTVLDLGTNQLTVLPSAVFDRLVHLKELFMCCNKLTELPRGIERLTHLTHLALDQNQLKSIPHGAFDRLSSLTHAYLFGNPWDCECRDIMYLRNWVADHTSIAMRWDGKAVNDPDSAKCAGTNTPVRAVTEASTSPSKC | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O | 57.099998 | 4.243364 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[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 | -1.450557 |
ATVQQLEGRWRLVDSKGFDEYMKELGVGIALRKMGAMAKPDCIITCDGKNLTIKTESTLKTTQFSCTLGEKFEETTADGRKTQTVCNFTDGALVQHQEWDGKESTITRKLKDGKLVVECVMNNVTCTRIYEKVE | Clc1ccc2c(c1)c(c1ccccc1)c(c(n2)N1CCCCC1)c1nnn[nH]1 | 0.086 | 7.065502 | Clc1ccc2nc(N3CCCCC3)c(-c3nnn[nH]3)c(-c3ccccc3)c2c1 | 0.358656 |
ACDYTCGSNCYSSSDVSTAQAAGYKLHEDGETVGSNSYPHKYNNYEGFDFSVSSPYYEWPILSSGDVYSGGSPGADRVVFNENNQLAGVITHTGASGNNFVECT | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N | 4,300 | 2.366532 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O | -2.653755 |
LGSILPFNEETADRVSAYCEKNSHGIPDALVEHWEWTRTRFPDADKMSSRLQGSWMIFTARDRKPKRILEIGCYSGYSALAWYEGTRDTKAEIVTLEYSPKMIAASREAFKKYGVGDRVKLIEGPAENTLKTLEGEFDLIFVDANKDGYAGYVKTILDQGLLSANGIILCDNVFARGLTIGPDCAPWLNDHVRPYWNGCGQALDKFSAGLMEDPRIDVLLLPVFDGVTQIRWKDGAQRA | OC(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+] | 0.35 | 6.455932 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O | -0.032127 |
SPELGFSISGGVGGRGNPFRPDDDGIFVTRVQPEGPASKLLQPGDKIIQANGYSFINIEHGQAVSLLKTFQNTVELIIVREVGNGAKQEIRVRVEKDSSVPTNLEVVAATPTSLLISWDASYYGVSYYRITYGETGGNSPVQEFTVPYSSSTATISGLKPGVDYTITVYAYSDYYGSHHYSPISINYRT | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]1[NH2+]CCC1)/C=C/C(=O)N)CC(=O)O | 0.056 | 7.251812 | CC(C)[C@H](NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](/C=C/C(N)=O)NC(=O)[C@@H]1CCC[NH2+]1)C(C)C)C(=O)O | 0.478095 |
PMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVS | C[N@@H+]1CC[N@H+](CC1)Cc1ccc2c(c1)CN(C2)C(=O)c1cc(C(C)C)c(cc1O)O | 0.00071 | 9.148742 | CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+]4CC[NH+](C)CC4)cc3C2)c(O)cc1O | 1.694177 |
VMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFAVADIPETNEKICRATFKAGADAIIVHGFPGADSVRACLNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSTRPERLSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGRSIYLADNPAAAAAGIIESIKDL | N#C[C@H]1CC(=O)NC(=O)N1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O | 29 | 4.537602 | N#C[C@H]1CC(=O)NC(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -1.261927 |
KWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ | O=C(c1cccc(c1)S(=O)(=O)N)CSc1ncccn1 | 3.33 | 5.477556 | NS(=O)(=O)c1cccc(C(=O)CSc2ncccn2)c1 | -0.659343 |
MIKQRTLKRIVQATGVGLHTGKKVTLTLRPAPANTGVIYRRTDLNPPVDFPADAKSVRDTMLCTCLVNEHDVRISTVEHLNAALAGLGIDNIVIEVNAPEIPIMDGSAAPFVYLLLDAGIDELNCAKKFVRIKETVRVEDGDKWAEFKPYNGFSLDFTIDFNHPAIDSSNQRYAMNFSADAFMRQISRARTFGFMRDIEYLQSRGLCLGGSFDCAIVVDDYRVLNEDGLRFEDEFVRHKMLDAIGDLFMCGHNIIGAFTAYKSGHALNNKLLQAVLAKQEAWEYVTFQDDAELPLAFKAP | C[C@H]([C@@H](C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc1ccc(cc1)N)O | 0.000067 | 10.173925 | C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)N=O | 2.3514 |
QVQLKESGPGLVAPSQSLSITCTVSGFSLTGYGVNWVRQPPGKGLEWLGMIWGDGSTDYNSALKSRLNISKDKSKSQVFLRMYSLQTDDTARYYCARDYGPYWGQGTLVTVS | O=N(=O)c1ccc(cc1)O[P@](=O)(OCC[N+](C)(C)C)O | 0.32 | 6.49485 | C[N+](C)(C)CCO[P@](=O)(O)Oc1ccc([N+](=O)[O-])cc1 | -0.007177 |
RPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVHLHVLGGRQMHWPPG | O=C(NCc1ccccc1)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=N)[nH]c2=O | 8.09 | 5.092052 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COC(=O)NCc4ccccc4)[C@@H](O)[C@H]3O)c2[nH]1 | -0.906482 |
HSDLTFCEIILMEMESHDAAWPFLEPVNPRLVSGYRRIIKNPMDFSTMRERLLRGGYTSSEEFAADALLVFDNCQTFNEDDSEVGKAGHIMRRFFESRWEEFY | CCC(=O)C1=CN=C(C1)C(=O)OC | 100 | 4 | CCC(=O)C1=CN=C(C(=O)OC)C1 | -1.606573 |
MEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYVNVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKTYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLDMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CCOC2 | 20 | 4.69897 | O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCOC2 | -1.158478 |
FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPETITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTDKPWPVALYLTPVGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYANNDVVVPT | OC[C@H]1O[C@H](Oc2ccc(cc2)c2ccc(cc2)S(=O)(=O)NC)[C@H]([C@H]([C@@H]1O)O)O | 0.0035 | 8.455932 | CNS(=O)(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1 | 1.250031 |
GSMAETKAKAEDLKMQGNKAMANKDYELAINKYTEAIKVLPTNAIYYANRAAAHSSLKEYDQAVKDAESAISIDPSYFRGYSRLGFAKYAQGKPEEALEAYKKVLDIEGDNATEAMKRDYESAKKKVEQSLNL | OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C(C)C)CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]1[NH2+]CCC1 | 9.04 | 5.043831 | CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O | -0.937394 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | CO[C@H]1CCCN(C1)C(=O)C1=NN=C2C1=CC(=C(C2)O)C(=O)N(c1ccc(cc1)N1CCOCC1)C | 0.195 | 6.709965 | CO[C@H]1CCCN(C(=O)C2=NN=C3CC(O)=C(C(=O)N(C)c4ccc(N5CCOCC5)cc4)C=C32)C1 | 0.130729 |
ALRSYTEIQQLLQQGKKRDVKNILRENSWPINSPIRAQLWPMLCGQHLDGFYWEMVHQVFGTTELSEKPIMLPAFVDATHCLPYHLTSTGRAVADRIVNVLGYDCPDITYSPVLYPITSILLHFMSEEEAYICLAGLVGSKEKVFINQTKLQHEVTWKTVMQIAKKHTKSATSYFQRICPGLKLERIFMDWCWWILAGLPFQHLVRIMDCYFHEGIKVLYRVALVILNLFHKECQSNNEWSPDNIKNDIGNALIKFCKKIPVSPAKLLHAAFSIRGLSTQYISR | O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)O | 19 | 4.721246 | O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.144197 |
NIVGCRIQHGWKEGNGPVTQWKGTVLDQVPVNPSLYLIKYDGFDCVYGLELNKDERVSALEVLPDRVLADTMIGKAVEHMFETEDGSKDEWRGMVLARAPVMNTWFYITYEKDPVLYMYQLLDDYKEGDLRIMPSLVGKQVEYADGSKRTGMVIHQVEAKPSVYFIKFDDDFHIYVYDLVKTSAENLYFQ | [NH3+]Cc1cc(OCCC[NH+]2Cc3c(C2)cccc3)c(c(c1)C[NH3+])OC | 0.091 | 7.040958 | COc1c(C[NH3+])cc(C[NH3+])cc1OCCC[NH+]1Cc2ccccc2C1 | 0.342922 |
TRLRIAIQKSGRLSKESIELLSECGVKMHIHEQSLIAFSTNLPIDILRVRDDDIPGLIFDGVVDLGIIGENVLEENELERQSLGENPSYKLLKKLDFGYCRLSLALPQQNLKDFEGLRIATSYPQLLKRFMKENGINYKNCTLTGSVEVAPRANLADAICDLVSSGATLQANNLKEVKVIYESRACLIQKENALSKEKQALVDKIMLRVAGVMQARESKYIMLHAPKEKLDKIQALLPGVERPTILPLAHDEKNVALHMVSKENLFWETMEALKEEGASSILVLPIEKMLK | OC(=O)[C@@H]([NH3+])CC1=NC=NC1 | 19.299999 | 4.714443 | [NH3+][C@@H](CC1=NC=NC1)C(=O)O | -1.148559 |
SRDRKYLARLKLPPLSKCEALRESLDLGFEGMCLEQPIGKRLFQQFLRTHEQHGPALQLWKDIEDYDTADDALRPQKAQALRAAYLEPQAQLFCSFLDAETVARARAGAGDGLFQPLLRAVLAHLGQAPFQEFLDSLYFLRFLQWKWLEAQPMGEDWFLDFRVLGRGGFGEVFACQMKATGKLYACKKLNKKRLKKRKGYQGAMVEKKILAKVHSRFIVSLAYAFETKTDLCLVMTIMNGGDIRYHIYNVDEDNPGFQEPRAIFYTAQIVSGLEHLHQRNIIYRDLKPENVLLDDDGNVRISDLGLAVELKAGQTKTKGYAGTPGFMAPELLLGEEYDFSVDYFALGVTLYEMIAARGPFRARGEKVENKELKQRVLEQAVTYPDKFSPASKDFCEALLQKDPEKRLGFRDGSCDGLRTHPLFRDISWRQLEAGMLTPPFVPDSRTVYAKNIQDVGAFSTVKGVAFEKADTEFFQEFASGTCPIPWQEEMIETGVFGDLNVWRP | Fc1ccc(cc1)[C@@H]1CC[NH2+]C[C@H]1COc1ccc2c(c1)OCO2 | 13 | 4.886056 | Fc1ccc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)cc1 | -1.038541 |
PVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE | CO[C@H]1C=C(C)c2c(=C1)c(N1CC[NH2+]CC1)c1c(=NN=C1C)n2 | 0.011 | 7.958607 | CO[C@H]1C=C(C)c2nc3c(c(N4CC[NH2+]CC4)c2=C1)C(C)=NN=3 | 0.931207 |
GNPLVYLDVDANGKPLGRVVLELKADVVPKTAENFRALCTGEKGFGYKGSTFHRVIPSFMCQAGDFTNHNGTGGKSIYGSRFPDENFTLKHVGPGVLSMANAGPNTNGSQFFICTIKTDWLDGKHVVFGHVIEGMDVVKKIESFGSKSGRTSKKIVITDCGQLS | O=C(C(=O)NCc1ccccn1)NC1CCCC1 | 1,100 | 2.958607 | O=C(NCc1ccccn1)C(=O)NC1CCCC1 | -2.274188 |
VETISFSFSEFEPGNDNLTLQGAALITQSGVLQLTKINQNGMPAWDSTGRTLYAKPVHIWDMTTGTVASFETRFSFSIEQPYTRPLPADGLVFFMGPTKSKPAQGYGYLGIFNNSKQDNSYQTLGVEFDTFSNPWDPPQVPHIGIDVNSIRSIKTQPFQLDNGQVANVVIKYDASSKILHAVLVYPSSGAIYTIAEIVDVKQVLPEWVDVGLSGATGAQRDAAETHDVYSWSFQASLPE | OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)O)NC(=O)C | 746 | 3.127261 | CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O | -2.166067 |
SWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYDPSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADDHGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGEPNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPPLLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLKGRKVRASFH | O=C(c1ccc(c(c1)Cl)S(=O)(=O)N)CSc1ncccn1 | 0.0167 | 7.777284 | NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl | 0.814964 |
ANECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMVGTVNYMPPEAIKDMISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ | C[NH2+][C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O | 0.0305 | 7.5157 | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 0.647268 |
GSHDYLFKLLLIGDSGVGKTCVLFRFSEDAFNSTFISTIGIDFKIRTIELDGKRIKLQIWDTTTAYYRGAMGIMLVYDITNEKSFDNIRNWIRNIEEHASADVEKMILGNKCDVNDKRQVSKERGEKLALDYGIKFMETSAKANINVENAFFTLARDIKAKMDKK | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O | 0.0001 | 10 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 | 2.239901 |
NPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTRISQGEADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDIDGIQAIYG | SC[C@H](C(=O)N[C@H](C(=O)NCC(=O)N)C)Cc1ccccc1 | 1.2 | 5.920819 | C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)NCC(N)=O | -0.375176 |
ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPPYTDGAKLVEPEWFKWSQQKRNEEAKKLLAEAGFTADKPLTFDLLYNTSDLHKKLAIAVASIWKKNLGVNVNLENQEWKTFLDTRHQGTFDVARAGWCADYNEPTSFLNTMLSDSSNNTAHYKSPAFDKLIADTLKVADDTQRSELYAKAEQQLDKDSAIVPVYYYVNARLVKPWVGGYTGKDPLDNIYVKNLYIIKH | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])[C@H](CC)C)[NH3+] | 0.2 | 6.69897 | CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O | 0.12368 |
DTKVYLLDGGSLVLDGYHVFWNRGPGGEVRFPVYSILIEHAEGRFLIDTGYDYDHVMKVLPFEKPIQEKHQTIPGALGLLGLEPRDIDVVVNSHFHFDHCGGNKYFPHAKKICHRSEVPQACNPQPFEHLGYSDLSFSAEAAEARGATAQLLEGTTRANSTFEGIDGDVDLARGVKLISTPGHSIGHYSLLVEFPRRKPILFTIDAAYTQKSLETLCQAAFHIDPVAGVNSMRKVKKLAEDHGAELMYSHDMDNFKTYRTGTQFYGHHHH | O=C1OCc2c1cnc(c2O)C | 150 | 3.823909 | Cc1ncc2c(c1O)COC2=O | -1.719461 |
GSMPPQLHNGLDFSAKVIQGSLDSLPQEVRKFVEGNAQLCQPEYIHICDGSEEEYGRLLAHMQEEGVIRKLKKYDNCWLALTDPRDVARIESKTVIITQEQRDTVPIPKSGQSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLAKIGIELTDSPYVVASMRIMTRMGTSVLEALGDGEFIKCLHSVGCPLPLKKPLVNNWACNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRIASRLAKEEGWLAEHMLILGITNPEGKKKYLAAAFPSACGKTNLAMMNPTLPGWKVECVGDDIAWMKFDAQGNLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLAPGVTITSWKNKEWRPQDEEPCAHPNSRFCTPASQCPIIDPAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAGAEHKGKVIMHDPFAMRPFFGYNFGKYLAHWLSMAHRPAAKLPKIFHVNWFRKDKNGKFLWPGFGENSRVLEWMFGRIEGEDSAKLTPIGYVPKEDALNLKGLGDVNVEELFGISKEFWEKEVEEIDKYLEDQVNADLPYEIERELRALKQRISQM | OC(=O)C(=O)O | 860 | 3.065501 | O=C(O)C(=O)O | -2.20566 |
DQLYSTLKSILQQVKSHQSAWPFMEPVKRTEAPGYYEVIRFPMDLKTMSERLKNRYYVSKKLFMADLQRVFTNCKEYNPPESEYYKCANILEKFFFSKIKEAGLID | C[N@H+]1CCC[C@H](C1)N[C@H]1Nc2cc[nH]c2C(=O)N1C | 2.4 | 5.619789 | CN1C(=O)c2[nH]ccc2N[C@@H]1N[C@@H]1CCC[N@H+](C)C1 | -0.56816 |
KGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVSTRGVAKAVQFIPVESLETTM | CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(O2)nc2cc(OC)ccc2n1)C(C)(C)C | 0.000067 | 10.173925 | CC[C@H]1[C@@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2C(F)F)N2C[C@@H]1Oc1nc3cc(OC)ccc3nc1CCCCC[C@@H]1C[C@H]1OC(=O)N[C@@H](C(C)(C)C)C2=O | 2.3514 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | C[NH+]1CCN(CC1)c1ccc(cc1F)Nc1ncc(c(n1)Nc1ccc(c(c1)NS(=O)(=O)C(C)(C)C)Cl)C | 0.0068 | 8.167491 | Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1 | 1.065118 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CN(C(=S)S)Cc1ccccc1 | 0.0254 | 7.595166 | CN(Cc1ccccc1)C(=S)S | 0.698212 |
HMEAQFFTDTGQHRDKNEDAGGIFYNQTNQQLLVLCDGMGGHKAGEVASKFVTDELKSRFEAENLIEQHQAENWLRNNIKDINFQLYHYAQENAEYKGMGTTCVCALVFEKSVVIANVGDSRAYVINSRQIEQITSDHSFVNHLVLTGQITPEEAFTHPQRNIITKVMGTDKRVSPDLFIKRLNFYDYLLLNSDGLTDYVKDNEIKRLLVKEGTIEDHGDQLMQLALDNHSKDNVTFILAAIE | [NH3+]CC(=O)NCC(=O)N[C@H](C(=O)O)COP(=O)(O)O | 6.2 | 5.207608 | [NH3+]CC(=O)NCC(=O)N[C@@H](COP(=O)(O)O)C(=O)O | -0.832401 |
GTENLYFQSMDKWEMERTDITMKHKLGGGQYGEVYVGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTLEPPFYIVTEYMPYGNLLDYLRECNREEVTAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHVVKVADFGLSRGDTYTAKFPIKWTAPESLAYNTFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYDLLEKGYRMEQPEGCPPKVYELMRACWKWSPADRPSFAETHQAFETMFHDS | C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C | 0.01 | 8 | Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 0.957743 |
MPPITQQATVTAWLPQVDASQITGTISSLESFTNRFYTTTSGAQASDWIASEWQALSASLPNASVKQVSHSGYNQKSVVMTITGSEAPDEWIVIGGHLDSTIGSHTNEQSVAPGADDDASGIAAVTEVIRVLSENNFQPKRSIAFMAYAAEEVGLRGSQDLANQYKSEGKNVVSALQLDMTNYKGSAQDVVFITDYTDSNFTQYLTQLMDEYLPSLTYGFDTCGYACADHASWHNAGYPAAMPFESKFNDYNPRIHTTQDTLANSDPTGSHAKKFTQLGLAYAIEMGSATG | [NH3+][C@H](C(=O)O)CC(C)C | 65 | 4.187087 | CC(C)C[C@H]([NH3+])C(=O)O | -1.486635 |
AIRKKLVVVGDGACGKTCLLIVFSKDEFPEVYVPTVFENYVADIEVDGKQVELALWDTAGLEDYDRLRPLSYPDTDVILMCFSVDSPDSLENIPEKWVPEVKHFCPNVPIILVANKKDLRSDEHVRTELARMKQEPVRTDDGRAMAVRIQAYDYLECSAKTKEGVREVFETATRAALQ | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O | 0.0308 | 7.511449 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 | 0.644543 |
SSCNVTGVWRNELGSTLRVKAEGSEVRGVYQTAVESTRGAAGHHRSARIIGMVSDGTQPTVSFSVLWEKGSCSAWVGQCFILDDGAQVLKTFWMLRSVADNLASAWGSTRMGEDIFFKT | OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2 | 0.00513 | 8.289883 | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 | 1.14358 |
MPRVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSLDFPLGHPLLVAVKILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDKAAEQGPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALNT | C[N@@H+]1CC[N@@H+](CC1)Cc1cc(NC(=O)c2ccc(c(c2)C#Cc2cnc3n2ccnc3)C(C)C)cc(c1)C(F)(F)F | 0.0079 | 8.102373 | CC(C)c1ccc(C(=O)Nc2cc(C[NH+]3CC[NH+](C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12 | 1.023372 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT | [NH3+]Cc1ccccc1n1nc(cc1C(=O)Nc1ccc(cc1F)c1ccccc1S(=O)(=O)N)C(F)(F)F | 0.00091 | 9.040958 | NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2C[NH3+])c(F)c1 | 1.625079 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | NC(=O)c1ccc2-n3c(CCOc2c1)c(c1c3CC(C)(C)CC1=O)C | 0.086 | 7.065502 | Cc1c2c(n3c1CCOc1cc(C(N)=O)ccc1-3)CC(C)(C)CC2=O | 0.358656 |
DPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPNHIADLKKEIEILRNLYHENIVKYKGICTEGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIEKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK | FC(Oc1ccc(cc1[C@@H]1N=NC=C1NC(=O)c1cnn2c1nccc2)Cl)F | 0.00021 | 9.677781 | O=C(NC1=CN=N[C@H]1c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 2.033333 |
GTIYPRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVLGR | CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)[NH3+])C | 12.02 | 4.920095 | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])CO)C(C)C)C(=O)O | -1.016719 |
AGTSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWI | O=N(=O)C1=CC=C2C(=NC=N2)C1 | 500 | 3.30103 | O=[N+]([O-])C1=CC=C2N=CN=C2C1 | -2.054668 |
IVGGYECKPYSQPHQVSLNSGYHFCGGSLVNENWVVSAAHCYKSRVEVRLGEHNIKVTEGSEQFISSSRVIRHPNYSSYNIDNDIMLIKLSKPATLNTYVQPVALPTSCAPAGTMCTVSGWGNTMSSTADSNKLQCLNIPILSYSDCNNSYPGMITNAMFCAGYLEGGKDSCQGDSGGPVVCNGELQGVVSWGYGCAEPGNPGVYAKVCIFNDWLTSTMASY | [NH3+]CCc1ccccc1 | 972 | 3.012334 | [NH3+]CCc1ccccc1 | -2.239745 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C(N[C@H]([C@@H](CN1C[C@@H](Cc2c(S1(=O)=O)ccc(c2)F)C(C)(C)C)O)Cc1ccccc1)O[C@H]1CCOC1 | 0.014 | 7.853872 | CC(C)(C)[C@@H]1Cc2cc(F)ccc2S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)C1 | 0.864063 |
NKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTTDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECG | OC(=O)[C@H](Cn1oc(=O)[nH]c1=O)[NH3+] | 1.74 | 5.759451 | [NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O | -0.478626 |
NIPGAILHSLAELQDGLNAMIDPSWRAVRSLDNWALAITMESTELLDSYPWKWWKNLNATPDLANVRIELVDIFHFSLSGAMQMRSTPDDEIPAASLKPLKEVMTTFLPAKECTSDPYGFVFFPLTDTQNAIASFRNIIQLANAYRFDVIIECIIYAAEDLGFNLVAYYIAKHTLNCIRQLSGYKDGSYVKVNNGVEDNSLLHNCIKDVSLDEVLDADKYVQAWNSIMANVYEAFQIKESDRKDAERWFALAKENRL | O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc(=O)[nH]c1=O | 7.3 | 5.136677 | O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1 | -0.877873 |
MASETFEFQAEITQLMSLIINTVYSNKEIFLRELISNASDALDKIRYKSLSDPKQLETEPDLFIRITPKPEQKVLEIRDSGIGMTKAELINNLGTIAKSGTKAFMEALSAGADVSMIGQFGVGFYSLFLVADRVQVISKSNDDEQYIWESNAGGSFTVTLDEVNERIGRGTILRLFLKDDQLEYLEEKRIKEVIKRHSEFVAYPIQLVVTKEVE | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(C(=O)O1)c(O)cc(c2Cl)O | 0.0027 | 8.568636 | C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 | 1.322284 |
AEYRNWSKPQCDITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPDKCYQFALGQGTTLNNVHSNNTVRDRTPYRTLLMNELGVPFHLGTKQVCIAWSSSSCHDGKAWLHVCITGDDKNATASFIYNGRLVDSVVSWSKEILRTQESECVCINGTCTVVMTDGSASGKADTKILFIEEGKIVHTSTLSGSAQHVEECSCYPRYPGVRCVCRDNWKGSNRPIVDINIKDHSIVSSYVCSGLVGDTPRKNDSSSSSHCLDPNNEEGGHGVKGWAFDDGNDVWMGRTINETSRLGYETFKVIEGWSNPKSKLQINRQVIVDRGNRSGYSGIFSVEGKSCINRCFYVELIRGRKEETEVLWTSNSIVVFCGTSGTYGTGSWPDGADLNLMPI | CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CC | 0.0143 | 7.844664 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H]([NH3+])[C@H]1NC(C)=O | 0.85816 |
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDLVTIRSESTFKNTEISFKLGVEFDEITADDRKVKSIITLDGGALVQVQKWDGKSTTIKRKRDGDKLVVECVMKGVTSTRVYERA | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O | 4.4 | 5.356547 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O | -0.736919 |
VKLAGNSSLCPVSGWAIYSKDNSVRIGSKGDVFVIREPFISCSPLECRTFFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSASACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNILRTQESECACVNGSCFTVMTDGPSNGQASYKIFRIEKGKIVKSVEMNAPNYHYEECSCYPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDKTGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWTGTDNNFSIKQDIVGINEWSGYSGSFVQHPELTGLDCIRPCFWVELIRGRPKENTIWTSGSSISFCGVNSDTVGWSWPDGAELPFTIDK | CCC(O[C@@H]1C[C@@H](C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CC | 0.00023 | 9.638272 | CCC(CC)O[C@@H]1C[C@H](C(=O)O)C[C@H]([NH3+])[C@H]1NC(C)=O | 2.008004 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | OC(=O)c1ccc(cc1S(=O)(=O)NCCc1ccccc1)S(=O)(=O)N | 0.0028 | 8.552842 | NS(=O)(=O)c1ccc(C(=O)O)c(S(=O)(=O)NCCc2ccccc2)c1 | 1.312158 |
VKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEDIRAVRFMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLVKFDAPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGLE | OC[C@H]1C[NH2+][C@@H]([C@H]([C@@H]1O)O)O | 0.225 | 6.647818 | OC[C@H]1C[NH2+][C@H](O)[C@@H](O)[C@@H]1O | 0.090887 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | CC(N(S(=O)(=O)c1cc(c(cc1O)O)c1n[nH]c(=O)n1c1ccccc1F)C)C | 1 | 6 | CC(C)N(C)S(=O)(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O | -0.324415 |
DHLESLICKVGEKSACSLESNLEGLAGVLEADLPNYKSKILRLLCTVARLLPEKLTIYTTLVGLLNARNYNFGGEFVEAMIRQLKESLKANNYNEAVYLVRFLSDLVNCHVIAAPSMVAMFENFVSVTQEEDVPQVRRDWYVYAFLSSLPWVGKELYEKKDAEMDRIFANTESYLKRRQKTHVPMLQVWTADKPHPQEEYLDCLWAQIQKLKKDRWQERHILRPYLAFDSILCEALQHNLPPFTPPPHTEDSVYPMPRVIFRMFDYTDDPEGPVMPGSHSVERFVIEENLHCIIKSHWKERKTCAAQLVSYPGKNKIPLNYHIVEVIFAELFQLPAPPHIDVMYTTLLIELCKLQPGSLPQVLAQATEMLYMRLDTMNTTCVDRFINWFSHHLSNFQFRWSWEDWSDCLSQDPESPKPKFVREVLEKCMRLSYHQRILDIVPPTFSALCPSNPTCIYKYGDESSNSLPGHSVALCLAVAFKSKATNDEIFSILKDVPNPSFNPLKIEVFVQTLLHLAAKSFSHSFSALAKFHEVFKTLAESDEGKLHVLRVMFEVWRNHPQMIAVLVDKMIRTQIVDCAAVANWIFSSELSRDFTRLFVWEILHSTIRKMNKHVGAQSEQKNLFLVIFQRFIMILTEHLVRCETDGTSVLTPWYKNCIERLQQIFLQHHQIIQQYMVTLENLLFTAELDPHILAVFQQFCALQA | Nc1[nH]c(=O)c2c(n1)N(CN2C)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@@](=O)(O[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)O)O)O | 0.013 | 7.886056 | CN1CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 0.884696 |
EDPPACGSIVPRREWRALASECRERLTRPVRYVVVSHTAGSHCDTPASCAQQAQNVQSYHVRNLGWCDVGYNFLIGEDGLVYEGRGWNIKGAHAGPTWNPISIGISFMGNYMNRVPPPRALRAAQNLLACGVALGALRSNYEVKGHRDVQPTLSPGDRLYEIIQTWSHYRA | CCCCCCCCCCCCCCCCCC(=O)O | 0.0272 | 7.565431 | CCCCCCCCCCCCCCCCCC(=O)O | 0.67915 |
SMKIDVVTIFPEYLQPVRQSLPGKAIDAGLVDVAVHDLRRWTHDVHKSVDDSPYGGGPGMVMKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWSTEDHLVIACGRYEGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVIIEAVLRLVPGVLGNASLLEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQSRQRTIERRPDLL | COc1cccc(c1)Cn1ccc2c1cc(cc2)C1=NN=C(C1)N | 13 | 4.886056 | COc1cccc(Cn2ccc3ccc(C4=NN=C(N)C4)cc32)c1 | -1.038541 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTIIEEMSLPGRWKPKMVGGIGGFIKVRQYDEIIIEIAGHKAIGTVLVGPTPINIIGRNLLTQIGATLNF | CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)O)C | 0.00253 | 8.596879 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 1.34039 |
PDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF | OC(=O)CCc1ccc(cc1)S(=O)(=O)N | 1.5 | 5.823909 | NS(=O)(=O)c1ccc(CCC(=O)O)cc1 | -0.437303 |
NTSENRAQVAARQHNRKIVEQYMHTRGEARLKRHLLFTEDGVGGLWTTDSGQPIAIRGREKLGEHAVWSLQCFPDWVWTDIQIFETQDPNWFWVECRGEGAIVFPGYPRGQYRNHFLHSFRFENGLIKEQREFMNPCEQFRSLGIEVPEVRRDGLPS | Brc1ccc(c(c1)C(=O)O)N[C@H]1CCC[NH2+]C1 | 2.63 | 5.580044 | O=C(O)c1cc(Br)ccc1N[C@H]1CCC[NH2+]C1 | -0.59364 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTISLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKE | NC(=N)Nc1ccc(cc1)CC(=O)c1ccccc1 | 34 | 4.468521 | N=C(N)Nc1ccc(CC(=O)c2ccccc2)cc1 | -1.306214 |
LKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKS | CCCCC/C=C/CC[C@H](CSCCNC(=O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O)O | 0.8 | 6.09691 | CCCCC/C=C/CC[C@@H](O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O | -0.262288 |
VKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASERAVRFMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLVKFDPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGLE | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1cc(n2)CCc1ccccc1)O | 0.0096 | 8.017729 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3ccccc3)cn21 | 0.969108 |
QCTVQVRLELGHRAQLRKKPTTEGFTHDWMVFVRGPEQCDIQHFVEKVVFWLHDSFPKPRRVCKEPPYKVEESGYAGFIMPIEVHFKNKEEPRKVCFTYDLFLNLEGNPPVNHLRCEKLTFNNPTTEFRYKLLRAGGVMVM | Clc1ccc(cc1)C(=O)NC1=CC=C2C(=NC(=N2)C[NH+]2CCCCC2)C1 | 3.5 | 5.455932 | O=C(NC1=CC=C2N=C(C[NH+]3CCCCC3)N=C2C1)c1ccc(Cl)cc1 | -0.673205 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSETYNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSASSFIITSNMFCAGYLEGGKDACQGDSGGPVVCSGKLQGIVSWGEGCAQKNKPGVYTKVCNYVSWIKQTIASN | Clc1ccc2c(c1)ccc(c2)S(=O)(=O)N1CCN(CC1)C(=O)C1CCN(CC1)c1ccncc1 | 0.65 | 6.187087 | O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 | -0.204478 |
VHEFAKELDATNISIDKVVGAGEFGEVCSGRLKLPSKKEISVAIKTLKVGYTEKQRRDFLGEASIMGQFDHPNIIRLEGVVTKSKPVMIVTEYMENGSLDSFLRKHDAQFTVIQLVGMLRGIASGMKYLSDMGYVHRDLAARNILINSNLVCKVSDFPIRWTSPEAIAYRKFTSASDVWSYGIVLWEVMSYGERPYWEMSNQDVIKAVDEGYRLPPPMDCPAALYQLMLDCWQKDRNNRPKFEQIVSILDKLIRNPGSLKIITNLLL | O=C(Nc1cccc(c1)C(F)(F)F)Nc1ccc(cc1)n1c2nc3ccccc3nc2c(c1N)C(=O)N | 0.0393 | 7.405607 | NC(=O)c1c(N)n(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2nc3ccccc3nc12 | 0.57669 |
AISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGAAIQKFVEAEGFSVVREYCGHGIGQGFHEEPQVLHYDSRETNVVLKPGMTFTIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLRKDDTIPAIISHD | c1scc(n1)[C@@H]1N=c2c(=N1)cccc2 | 0.4 | 6.39794 | c1ccc2c(c1)=NC(c1cscn1)N=2 | -0.069304 |
WVPPEVFDLVAEDKARCMSEHGTTQAQIDDVDKGNLVNEPSITCYMYCLLEAFSLVDDEANVDEDIMLGLLPDQLQERAQSVMGKCLPTSGSDNCNKIYNLAKCVQESAPDVWFVI | CC(=O)CCCCC/C=C/C(=O)O | 0.06 | 7.221849 | CC(=O)CCCCC/C=C/C(=O)O | 0.458886 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1ccccc1 | 0.839 | 6.076238 | NS(=O)(=O)c1ccccc1 | -0.27554 |
ASAWPEEKNYHQPAILNSSALRQIAEGTSISEMWQNDLQPLLIERYPGSPGSYAARQHIMQRIQRLQADWVLEIDTFLSQTPYGYRSFSNIISTLNPTAKRHLVLACHYDSKYFSHWNNRVFVGATDSAVPCAMMLELARALDKKLLSLKPDLSLQLIFFDGEEAFLHWSPQDSLYGSRHLAAKMASTPHPPGARGTSQLHGMDLLVLLDLIGAPNPTFPNFFPNSARWFERLQAIEHELHELGLLKDHSLEGRYFQNYSYGGVIQDDHIPFLRRGVPVLHLIPSPFPEVWHTMDDNEENLDESTIDNLNKILQVFVLEYLHL | c1ccc(cc1)Cn1cncc1 | 7.1 | 5.148742 | c1ccc(Cn2ccnc2)cc1 | -0.870139 |
ESNEVLFGIASHFALEGAVTGIEPYGDGHINTTYLVTTDGPRYILQQMNTSIFPDTVNLMRNVELVTSTLKAQGKETLDIVPTTSGATWAEIDGGAWRVYKFIEHTVSYNLVPNPDVFREAGSAFGDFQNFLSEFDASQLTETIAHFHDTPHRFEDFKAALAADKLGRAAACQPEIDFYLSHADQYAVVMDGLRDGSIPLRVTHNDTKLNNILMDATTGKARAIIDLDTIMPGSMLFDFGDSIRFGASTALEDEKDLSKVHFSTELFRAYTEGFVGELRGSITAREAELLPFSGNLLTMECGMRFLADYLEGDIYFATKYPEHNLVRTRTQIKLVQEMEQKASETRAIVADIMEA | OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)O)NC(=O)C | 24.700001 | 4.607303 | CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O | -1.217244 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGEQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMK | O=C(Nc1ccc(cc1F)n1ccccc1=O)C[N+]1=C[C@@H](C[C@H]1C(=O)NCC1CC1)NC(=O)c1ccc(s1)Cl | 0.093 | 7.031517 | O=C(C[N+]1=C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1C(=O)NCC1CC1)Nc1ccc(-n2ccccc2=O)cc1F | 0.336869 |
DGACPEVKPVDNFDWSQYHGKWWQVAAYPDHITKYGKCGWAEYTPEGKSVKVSRYSVIHGKEYFSEGTAYPVGDSKIGKIYHSYTIGGVTQEGVFNVLSTDNKNYIIGYFCSYKGHMDLVWVLSRSMVLTGEAKTAVENYLIGSPVVDSQKLVYSDFSCK | O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C | 0.002 | 8.69897 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 1.405838 |
TLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR | Fc1cc(CN2C(=N)N[C@](CC2=O)(C)C(C)C)cc(c1)C(=O)N[C@H](c1ccccc1)C | 0.0006 | 9.221848 | CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(C(=O)N[C@@H](C)c3ccccc3)c2)C(=N)N1 | 1.741044 |
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEASAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYREQIKRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTRQGVEDAFYTLVREIRQH | Clc1cc(C2=CC[NH2+]CC2)c2c(c1)n(Cc1cc(C)c(c(c1)C)F)c(n2)N1CC[NH2+]CC1 | 0.25 | 6.60206 | Cc1cc(Cn2c(N3CC[NH2+]CC3)nc3c(C4=CC[NH2+]CC4)cc(Cl)cc32)cc(C)c1F | 0.061553 |
DRGLASANVDFAFSLYKQLVLKAPDKNVIFSPLSISTALAFLSLGAHNTTLTEILKGLKFNLTETSEAEIHQSFQHLLRTLNQSSDELQLSMGNAMFVKEQLSLLDRFTEDAKRLYGSEAFATDFQDSAAAKKLINDYVKNGTRGKITDLIKDLDSQTMMVLVNYIFFKAKWEMPFDPQDTHQSRFYLSKKKWVMVPMMSLHHLTIPYFRDEELSCTVVQLNYTGNASALFILPDQDKMEEVEAMLSRETLARWGDSLEFREIGELYLPKFSISRDYNLNDILLQLGIEEAFTSKADLSGITGARNLAVSQVVHKAVLDVFEEGTEASAATAVKITLL | OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C | 9.6 | 5.017729 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | -0.954128 |
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.