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 |
|---|---|---|---|---|---|
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTISLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKE | OC[C@H](C(=O)NCC(=O)NCc1ccc(cc1)C(=N)N)NS(=O)(=O)Cc1ccccc1 | 0.036 | 7.443697 | N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1 | 0.601109 |
MFTGSIVAIVTPMDEKGNVCRASLKKLIDYHVASGTSAIVSVGTTGESATLNHDEHADVVMMTLDLADGRIPVIAGTGANATAEAISLTQRFNDSGIVGCLTVTPYYNRPSQEGLYQHFKAIAEHTDLPQILYNVPSRTGCDLLPETVGRLAKVKNIIGIKEATGNLTRVNQIKELVSDDFVLLSGDDASALDFMQLGGHGVISVTANVAARDMAQMCKLAAEGHFAEARVINQRLMPLHNKLFVEPNPIPVKWACKELGLVATDTLRLPMTPITDSGRETVRAALKHAGLL | [NH3+]CCCC[C@@H](C(=O)O)[NH3+] | 5 | 5.30103 | [NH3+]CCCC[C@H]([NH3+])C(=O)O | -0.77251 |
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNGWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANSQVGTVNYMPPEAIKDISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ | COc1cc(ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C)O[C@@H]1CC[N@H+](CC1)C | 0.093 | 7.031517 | COc1cc(OC2CC[NH+](C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C | 0.336869 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLAVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | O=C(Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)Nc1cccc(c1)Nc1ccnc2c1cc(cc2)N(=O)=O | 0.095 | 7.022276 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ccnc4ccc([N+](=O)[O-])cc34)c2)cc1 | 0.330945 |
KFTIDDFDIGRPLGKGKFGNVYLAREKQNKFIMALKVLFKSQLEKEGVEHQLRREIEIQSHLRHPNILRMYNYFHDRKRIYLMLEFAPRGELYKELQKHGRFDEQRSATFMEELADALHYCHERKVIHRDIKPENLLMGYKGELKIADFGWSVHAPSLRRRTMCGTLDYLPPEMIEGKTHDEKVDLWCAGVLCYEFLVGMPPFDSPSHTETHRRIVNVDLKFPPFLSDGSKDLISKLLRYHPPQRLPLKGVMEHPWVKANSRRVLPPVY | COc1cc2c(ncnc2cc1OCCC[NH+]1CCOCC1)Nc1ccc(cc1)NC(=O)c1ccccc1 | 0.045 | 7.346787 | COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCC[NH+]1CCOCC1 | 0.538982 |
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCISLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETKKLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFILGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNN | COc1cc(NC(=N)NC(=N)N)cc(c1)OC | 20 | 4.69897 | COc1cc(NC(=N)NC(=N)N)cc(OC)c1 | -1.158478 |
SQVLKIRRPDDWHLHLRDGDMLKTVVPYTSEIYGRAIVMPNLAPPVTTVEAAVAYRQRILDAVPAGHDFTPLMTCYLTDSLDPNELERGFNEGVFTAAKLYPANATTNSSHGVTSVDAIMPVLERMEKIGMPLLVHGEVTHADIDIFDREARFIESVMEPLRQRLTALKVVFEHITTKDAADYVRDGNERLAATITPQHLMFNRNHMLVGGVRPHLYCLPILKRNIHQQALRELVASGFNRVFLGTDSAPHARHRKESSCGCAGCFNAPTALGSYATVFEEMNALQHFEAFCSVNGPQFYGLPVNDTFIELVREEQQVAESIALTDDTLVPFLAGETVRWSVK | O=C1NC(=O)N[C@@H](C1)C(=O)O | 20.799999 | 4.681937 | O=C1C[C@@H](C(=O)O)NC(=O)N1 | -1.169398 |
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATA | CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(cc4c(c3Cn1c2=O)CC)OC(=O)N1CC[C@H](CC1)[NH+]1CCCCC1 | 0.0264 | 7.578396 | CCc1c2c(nc3ccc(OC(=O)N4CCC([NH+]5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC | 0.687461 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVESQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | C/C=C\CCC[C@H](C(=O)N1CCC[C@H]1C(=O)OC)N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H]([C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](c1ccccc1)C)NS(=O)(=O)C)Cc1ccccc1)O)CC(C)C)C)C | 0.128 | 6.89279 | C/C=C\CCC[C@H](C(=O)N1CCC[C@H]1C(=O)OC)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NS(C)(=O)=O)cc(C(=O)N[C@H](C)c2ccccc2)c1 | 0.247934 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | N=C1OC[C@]2(N1)c1cc(ccc1Oc1c2cc(cc1F)[C@@H]1CCOC=C1)c1cccnc1F | 0.004 | 8.39794 | N=C1N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc([C@H]3C=COCC3)cc12 | 1.212854 |
EDWLTFQKKHITNTRDVDCDNIMSTNLFHCKDKNTFIYSRPEPVKAICKGIIASKNVLTTSEFYLSDCNVTSRPCKYKLKKSTNKFCVNCANQAPVHFVGVGSC | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O | 590 | 3.229148 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -2.10075 |
RYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQEEKELLKRIQIDSSDFLSTEEKEFLKKLQIDILSEKEKEFLKKLKLDIQPYDINQRLQDTGGLIDSPSINLDVRKQYKRDIQNIDALLHQSIGSTLYNKIYLYENMNINNLTATLGADLVDSTDNTKINRGIFNEFKKNFKYSISSNYMIVDINERPALDNERLKWRIQLSPDTRAGYLENGKLILQRNIGLEIKDVQIIKQSEKEYIRIDAKVVPKSKIDTKIQEAQLNINQEWNKALGLPKYTKLITFNVHNRYASNIVESAYLILNEWKNNIQSDLIKKVTNYLVDGNGRFVFTDITLPNIAEQYTHQDEIYEQVHSKGLYVPESRSILLHGPSKGVELRNDSEGFIHEFGHAVDDYAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLTSYGRTNEAEFFAEAFRLMHSTDHAERLKVQKNAPKTFQFINDQIKFIINS | ONC(=O)[C@H](N(S(=O)(=O)c1ccc(c(c1)C)F)Cc1cccc(c1)C[NH3+])C | 1.7 | 5.769551 | Cc1cc(S(=O)(=O)N(Cc2cccc(C[NH3+])c2)[C@H](C)C(=O)NO)ccc1F | -0.472151 |
QESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | O=C(N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCCCCC(=O)N1CC[N@](CC1)[C@H]1N=CN=C2C1=NC=N2 | 0.00082 | 9.086186 | N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCC(=O)N1CCN([C@H]2N=CN=C3N=CN=C32)CC1)C(N)=O | 1.654074 |
GSVKFNSLDELVDYHRSTSVSRNQQIFLRDIGGGGHPWYKGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVGGSGGSVSSVPTKLEVVAATPTSLLISWDAIWYPYYVSYYRITYGETGGNSPVQEFTVPGYSSTATISGLSPGVDYTITIYAKYHRAKYYSSPISINYRT | NC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1ccccc1)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=NC=NC1)[NH3+])CCC(=O)N)Cc1ccc(cc1)OP(=O)(O)O)Cc1ccc(cc1)OP(=O)(O)O | 0.0021 | 8.677781 | NC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])CC1=NC=NC1)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O | 1.392254 |
RVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK | O=C(Nc1nc2c(s1)cc(cc2)C)CS[C@H]1[NH2+][C@@H]2CCS[C@H]2C(=O)N1c1ccccc1 | 0.93 | 6.031517 | Cc1ccc2nc(NC(=O)CS[C@H]3[NH2+][C@@H]4CCS[C@H]4C(=O)N3c3ccccc3)sc2c1 | -0.30421 |
ARVAVLISGTGSNLQALIDSTREPNSSAQIDIVISNKAAVAGLDKAERAGIPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILSGPFVQKWNGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIILQEAVPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWV | OC(=O)CC[C@@H](C(=O)O)NC(=O)CCCCCCCC1=N[C@@H]2C(=C1)C(=O)NC(=N)N2 | 0.099 | 7.004365 | N=C1NC(=O)C2=CC(CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)=N[C@H]2N1 | 0.319462 |
RMSMVVSGLTPEEFMLVYKFARKHHITLTNLITEETTHVVMKTDAEFVCERTLKYFLGIAGGKWVVSYFWVTQSIKERKMLNEHDFEVRGDVVNGRNHQGPKRARESQDRKIFRGLEICCYGPFTNMPTDQLEWMVQLCGASVVKELSSFTLGTGVHPIVVVQPDAWTEDNGFHAIGQMCEAPVVTREWVLDSVALYQCQELDTYLIPQIP | C[C@H]([C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)[NH3+])O | 25 | 4.60206 | C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])COP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | -1.220605 |
SDWGKRCVDKFDIIGIIGEGTYGQVYKAKDKDTGELVALKKVRLDNEKEGFPITAIREIKILRQLIHRSVVNMKEIVTDKGAFYLVFEYMDHDLMGLLESGLVHFSEDHIKSFMKQLMEGLEYCHKKNFLHRDIKCSNILLNNSGQIKLADFGLARLYNSEESRPYTNKVITLWYRPPELLLGEERYTPAIDVWSCGCILGELFTKKPIFQANLELAQLELISRLCGSPCPAVWPDVIKLPYFNTMKPKKQYRRRLREEFSFIPSAALDLLDHMLTLDPSKRCTAEQTLQSDFLKDVELSKMAPPDLPHW | OCC[C@@H]1CCCCN1c1nc(NCC2=NC3=CC=C([C@@H](C3=N2)F)F)c2c(n1)n(CC)cn2 | 0.103 | 6.987163 | CCn1cnc2c(NCC3=NC4=CC=C(F)[C@H](F)C4=N3)nc(N3CCCC[C@H]3CCO)nc21 | 0.308434 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | CSCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCCC)C)O)CC(C)C)NC(=O)CCC(C)C | 1.4 | 5.853872 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C | -0.418095 |
GSVTEFLKPRLVDIEQVSSTHAKVTLEPLERGFGHTLGNALRRILLSSMPGCAVTEVEIDGVLHEYSTKEGVQEDILEILLNLKGLAVRVQGKDEVILTLNKSGIGPVTAADITHDGDVEIVKPQHVICHLTDENASISMRIKVQRGRGYVPASTRIHSEEDERPIGRLLVDACYSPVERIAYNVEAARVEQRTDLDKLVIEMETNGTIDPEEAIRRAATILAEQLEAFVDLRDVRQPEVKEEKPEFDPILLRPVDDLELTVRSANCLKAEAIHYIGDLVQRTEVELLKTPNLGKKSLTEIKDVLASRGLSLGMRLENWPPAS | CO[C@H]1CCO[C@@]2(C)Oc3c(C2=O)c2c4-c(oc5c(n4)c(OCCCC[N@@H+]4CC[N@H+](CC4)CCn4cncc4)ccc5)c(c(=O)c2c(c3C)O)NC(=O)[C@@H](CCC[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)C | 0.024 | 7.619789 | CO[C@H]1CCO[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cccc(OCCCC[NH+]7CC[NH+](CCn8ccnc8)CC7)c6nc-5c4c3C2=O)NC(=O)[C@H](C)CCC[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | 0.713997 |
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDL | CCCCCCCN(c1nc2c(o1)cccc2)CCc1ccc(cc1)OC(C(=O)O)(C)C | 4.5 | 5.346787 | CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)c1nc2ccccc2o1 | -0.743176 |
MSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMAEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEECDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCLLYYVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNHPIARAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLV | Nc1ncc(c(n1)C)c1nc2cc(sc2c(n1)N1CCOCC1)C[NH+]1CCN(CC1)S(=O)(=O)C | 0.0052 | 8.283997 | Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2sc(C[NH+]3CCN(S(C)(=O)=O)CC3)cc2n1 | 1.139807 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSA | O=c1cc(oc2c1cccc2)c1ccc2c(c1)OCO2 | 0.36 | 6.443697 | O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12 | -0.03997 |
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWD | Brc1ccc2c(c1)C1(CCN(CC1)S(=O)(=O)c1ccccc1Cl)C(=O)N2Cc1ccc(cc1)C(=O)O | 0.058 | 7.236572 | O=C(O)c1ccc(CN2C(=O)C3(CCN(S(=O)(=O)c4ccccc4Cl)CC3)c3cc(Br)ccc32)cc1 | 0.468325 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR | Cn1ncc(c1)C1=NC2=CC=CCC2=N1 | 127 | 3.896196 | Cn1cc(C2=NC3=CC=CCC3=N2)cn1 | -1.673119 |
FKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDR | Fc1cccc2c1[C@H](CC2)[N@@H+]1C[C@@H]([C@H](C1)c1cn(c2c1cccc2)C)[NH+](C)C | 0.011 | 7.958607 | Cn1cc([C@H]2C[N@H+]([C@H]3CCc4cccc(F)c43)C[C@@H]2[NH+](C)C)c2ccccc21 | 0.931207 |
APADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLE | O=C[C@@H]1[C@@H](CCN1C(=O)N[C@H]1CC[NH2+]CCC1)NS(=O)(=O)O | 4 | 5.39794 | O=C[C@@H]1[C@H](NS(=O)(=O)O)CCN1C(=O)N[C@@H]1CCC[NH2+]CC1 | -0.710383 |
PEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNLNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFELDDLPKEKLKELIFEETARFQ | COCCN1[C@@H](C)CC2=C(C1=O)CC(=N2)c1nc(ncc1C)Nc1ccnn1C | 0.0003 | 9.522879 | COCCN1C(=O)C2=C(C[C@@H]1C)N=C(c1nc(Nc3ccnn3C)ncc1C)C2 | 1.934028 |
EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | CC(=O)NCCc1ccc(cc1)c1cccc(c1)C(=O)O | 190 | 3.721246 | CC(=O)NCCc1ccc(-c2cccc(C(=O)O)c2)cc1 | -1.785276 |
KVQTDPPSVPICDLYPNGVFPKGQECEYPEEKKALDQASEEIWNDFREAAEAHRQVRKYVMSWIKPGMTMIEICEKLEDCSRKLIKENGLNAGLAFPTGCSLNNCAAHYTPNAGDTTVLQYDDICKIDFGTHISGRIIDCAFTVTFNPKYDTLLKAVKDATNTGIKCAGIDVRLCDVGEAIQEVMESYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIIKGGEATRMEEGEVYAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTLAFCRRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTILLRPTCKEVVSRGDDY | CC(c1ccccc1Nc1[nH]nc(n1)SCc1cccs1)C | 0.002 | 8.69897 | CC(C)c1ccccc1Nc1nc(SCc2cccs2)n[nH]1 | 1.405838 |
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDN | C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)n1ccc2c1ccc(c2)Oc1ncnc(c1)NC(=O)C | 0.947 | 6.02365 | CC(=O)Nc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(C[NH+]4CC[NH+](C)CC4)c(C(F)(F)F)c3)c2)ncn1 | -0.309253 |
PPQPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSPSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT | CSc1nn(c(c1C(=O)N)N)C(=O)N | 17 | 4.769551 | CSc1nn(C(N)=O)c(N)c1C(N)=O | -1.11323 |
APTAPSIDMYGSNNLQFSKIELAMETTSGYNDMVKYHELAKIKVKFNQWSGTSGDTYNVYFDGVKVATGAITGSQTTASFEYGQGGLYQMEIEACDATGCSKSAPVEITIADTDGSHLKPLTMNVDPNNKSYNTDPSIVMGTYFVEWGIYGRDYTVDNMPVDNLTHILYGFIPICGPNESVKSVGGNSFNALQTACRGVNDYEVVIHDPWAAYQKSFPQAGHEYSTPIKGNYAMLMALKQRNPDLKIIPSIGGGTLSDPFYDFVDKKNRDTFVASVKKFLKTWKFYDGVDIDWEFPGGGGAAADKGDPVNDGPAYIALMRELRVMLDELEAETGRTYELTSAIGVGYDKIEDVDYADAVQYMDYIFAMTYDFYGGWNNVPGHQTALYCGSFMRPGQCDGGGVDENGEPYKGPAYTADNGIQLLLAQGVPANKLVLGTAMYGRGWEGVTPDTLTDPNDPMTGTATGKLKGSTAQGVWEDGVIDYKGIKSFMLGANNTGINGFEYGYDAQAEAPWVWNRSTGELITFDDHRSVLAKGNYAKSLGLAGLFSWEIDADNGDILNAMHEGMAGGV | COc1c(OC)ccc2-c3c(N(Cc12)C)c1cc2OCOc2cc1cc3 | 95 | 4.022276 | COc1ccc2c(c1OC)CN(C)c1c-2ccc2cc3c(cc12)OCO3 | -1.592292 |
GILELAGTVGCVGPRTPIAYMKYGCFCGLGGHGQPRDAIDWCCHGHDCCYTRAEEAGCSPKTERYSWQCVNQSVLCGPAENKCQELLCKCDQEIANCLAQTEYNLKYLFYPQFLCEPDSPKCD | NC(=O)c1cc2c(n1c1cccc(c1)C(F)(F)F)cccc2 | 6.9 | 5.161151 | NC(=O)c1cc2ccccc2n1-c1cccc(C(F)(F)F)c1 | -0.862183 |
KYFTTNKKGEIFELKAELNNEKKEKRKEAVKKVIAAMTVGKDVSSLFPDVVNCMQTDNLELKKLVYLYLMNYAKSQPDMAIMAVNSFVKDCEDPNPLIRALAVRTMGCIRVDKITEYLCEPLRKCLKDEDPYVRKTAAVCVAKLHDINAQMVEDQGFLDSLRDLIADSNPMVVANAVAALSEISESNLLDLNPQNINKLLTALNECTEWGQIFILDCLSNYNPKDDREAQSICERVTPRLSHANSAVVLSAVKVLMKFLELDYYNMLLKKLAPPLVTLLSGEPEVQYVALRNINLIVQKRPEILKQEIKVFFVKYNDPIYVKLEKLDIMIRLASQANIAQVLAELKEYATEVDVDFVRKAVRAIGRCAIKVEQSAERCVSTLLDLIQTKVNYVVQEAIVVIRDIFRKYPNKYESIIATLCENLDSLDEPDARAAMIWIVGEYAERIDNADELLESFLEGFHDESTQVQLTLLTAIVKLFLKKPSETQELVQQVLSLATQDSDNPDLRDRGYIYWRLLSTDPVTAKEVVLSEKPLISLIEPTLLDELICHIGSLASVYHKPPNAF | O=C([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)C)C)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)C | 3 | 5.522879 | C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O | -0.630287 |
EIDVSYVKIEEVIGAGEFGEVCRGRLKAPGKKESCVAIKTLTERQRREFLSEASIMGQFEHPNIIRLEGVVTNSMPVMILTEFMENGALDSFLRLNDGQFTVIQLVGMLRGIASGMRYLAEMSYVHRDLAARNILVNSNLVCKVSDFIPIRWTAPEAIAFRKFTSASDAWSYGIVMWEVMSFGERPYWDMSNQDVINAIEQDYRLPPPPDCPTSLHQLMLDCWQKDRNARPRFPQVVSALDKMIRNPASLKIV | COc1cc2c(ncnc2cc1OCCC[NH+]1CCCCC1)Nc1c(Cl)ccc2c1OCO2 | 0.35 | 6.455932 | COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCC[NH+]1CCCCC1 | -0.032127 |
GLFGAIAGFIEGGWTGMIDGWYGYHHQNEQGSGYAADQKSTQNAINGITNKVNTVIEKMNIQFTAVGKEFNKLEKRMENLNKKVDDGFLDIWTYNAELLVLLENERTLDFHDSNVKNLYEKVKSQLKNNAKEIGNGCFEFYHKCDNECMESVRNGTYDYPKYSEESKLNRE | OC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(c(c2)Cl)Cl)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=O)CCNC1=O)NC(=O)[C@@H](NC(=O)C)CCCc1ccccc1)CC(C)C)CCC(=O)O)CC1=CN=C2[C@H]1C=CC=C2 | 0.017 | 7.769551 | CC(=O)N[C@@H](CCCc1ccccc1)C(=O)N[C@H]1CCCNC(=O)CCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CN=C3C=CC=C[C@@H]23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O | 0.810007 |
DAVEERVINEEYKIWKKNTPFLYDLVMTHALEWPSLTAQWLPDVTRPEGKDFSIHRLVLGTHTSDEQNHLVIASVQLPNGKIEIEIKINHEGEVNRARYMPQNPCIIATKTPSSDVLVFDYTKHPSKPDPSGECNPDLRLRGHQKEGYGLSWNPNLSGHLLSASDDHTICLWDISAGKVVDAKTIFTGHTAVVEDVSWHLLHESLFGSVADDQKLMIWDTRSNNTSKPSHSVDAHTAEVNCLSFNPYSEFILATGSADKTVALWDLRNLKLKLHSFESHKDEIFQVQWSPHNETILASSGTDRRLNVWDLSKIGEEQSEDGPPELLFIHGGHTAKISDFSWNPNEPWVICSVSEDNIMQVWQMAENIYN | CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCCC[NH3+])CC)C)CCCNC(=N)N)CCCC[NH3+])CO)CCCNC(=N)N)[NH3+] | 2.96 | 5.528708 | CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCSC)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O | -0.62655 |
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | OC[C@H]1O[C@@H](NC(=O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)NC(=O)c1cccc(c1)OC | 4.7 | 5.327902 | COc1cccc(C(=O)N[C@H]2[C@H](NC(C)=O)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)c1 | -0.755283 |
AWEIPRESLRLEVKLGQGGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL | OCC[NH+]1CCN(CC1)c1cc(Nc2ncc(s2)C(=O)Nc2cccc(c2)NC(=O)c2cccc(c2)C(F)(F)F)nc(n1)C | 0.00053 | 9.275724 | Cc1nc(Nc2ncc(C(=O)Nc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)s2)cc(N2CC[NH+](CCO)CC2)n1 | 1.775583 |
ECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPGTVNYMPPEAIKDMSISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQT | N#CCOc1cc(ccc1c1cnn(c1)C)Nc1ccc(c(n1)NC1CCCCC1)C#N | 0.0043 | 8.366531 | Cn1cc(-c2ccc(Nc3ccc(C#N)c(NC4CCCCC4)n3)cc2OCC#N)cn1 | 1.192718 |
QTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL | O=C(N[C@@H](c1cccc(c1)C(=O)O)B(O)O)Cc1cccs1 | 0.578 | 6.238072 | O=C(Cc1cccs1)N[C@H](B(O)O)c1cccc(C(=O)O)c1 | -0.171792 |
SQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKAS | OC(=O)C[C@@H](N1C(=S)S/C(=C/2\C(=O)Nc3c2cc(Br)cc3)/C1=O)C(=O)O | 138 | 3.860121 | O=C(O)C[C@H](C(=O)O)N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S | -1.696246 |
DYKFWYTQPVPKINDEFNESVNEPFISDNKVEDVRKDEYKLPPGYSWYVCDVKDEKDRSEIYTLLTDNYVEDDDNIFRFNYSAEFLLWALTSPNYLKTWHIGVKYDASNKLIGFISAIPTDICIHKRTIKMAEVNFLCVHKTLRSKRLAPVLIKEITRRINLENIWQAIYTAGVYLPKPVSDARYYHRSINVKKLIEIGFSSLNSRLTMSRAIKLYRVEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQFNLYAVFTKEEIAHWFLPIENVIYTYVNEENGKIKDMISFYSLPSQILGNDKYSTLNAAYSFYNVTTTATFKQLMQDAILLAKRNNFDVFNALEVMQNKSVFEDLKFGEGDGSLKYYLYNWKCASFAPAHVGIVLL | Cn1nc(c(c1C)Cc1nnc(o1)c1sc2c(c1OC1CC[NH2+]CC1)cccc2)C | 0.0027 | 8.568636 | Cc1nn(C)c(C)c1Cc1nnc(-c2sc3ccccc3c2OC2CC[NH2+]CC2)o1 | 1.322284 |
VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRELTFRVVVGEHNLNQNNGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLAQSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYLPTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQYAVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN | O=Cc1c(cccc1Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C | 0.00046 | 9.337242 | CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C=O | 1.815021 |
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH | C[C@@H]1/C=C\C[C@H]2CNC(=O)C3=CC(=N[C@@H]23)c2c3nc(N1)c(C)nc3ccc2 | 0.0003 | 9.522879 | Cc1nc2cccc3c2nc1N[C@H](C)/C=C\C[C@H]1CNC(=O)C2=CC3=N[C@H]21 | 1.934028 |
TVFRQENVDDYYDTGEELGSGQFAVVKKCREKSTGLQYAAKFIKKRRTKSSRRGVSREDIEREVSILKEIQHPNVITLHEVYENKTDVILILELVAGGELFDFLAEKLTEEEATEFLKQILNGVYYLHSLQIAHFDLKPENIMLLDRNVPKPRIKIIDFGLAHKIDFGNEFKNIFGTPEFVAPEIVNYEPLGLEADMWSIGVITYILLSGASPFLGDTKQETLANVSAVNYEFEDEYFSNTSALAKDFIRRLLVKDPKKRMTIQDSLQHPWIKP | Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O | 8.9 | 5.05061 | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | -0.933049 |
KLEDVVIDRNLLILGKILGEGSVMEGNLKQEDGTSLKVAVKTMKLDNSSQIEEFLSEAACMKDFSHPNVIRLLGVCIEPKPMVILPFMKYGDLHTYLLYSRLETGPKHIPLQTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADFGPVKWIAIESLADRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLLESLPD | O=C([C@H]1C[NH2+][C@@H]2N=C1NCCCC[C@H]([NH3+])C(=O)NCCCCCC[NH2+]2)NCc1ccc(cc1)F | 0.0044 | 8.356547 | [NH3+][C@H]1CCCCNC2=N[C@H]([NH2+]CCCCCCNC1=O)[NH2+]C[C@@H]2C(=O)NCc1ccc(F)cc1 | 1.186318 |
SEVVSFSFTKFNPNPKDIILQGDALVTSKGKLQLTKVKDGKPVDHSLGRALYAAPIHIWDDSTDRVASFATSFSFVVEAPDESKTADGIAFFLAPPDTQPQKDGGFLGLFNDSNKSIQTVAVEFDTFSNTWDPSARHIGINVNSIESMKYVKWGWENGKVANVYISYEASTKTLTASLTYPSNATSYIVSANVDLKSALPEWVRVGFSATSGLSRDHVETHDVLDWSFTSTLQ | OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)O)NC(=O)C | 26.969999 | 4.569119 | CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O | -1.241723 |
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLEAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKKNVVPLSDLLLEMLDAHR | OC[C@]12CO[C@@H]([C@@H]([C@H]2C)C(=CC1)C)c1ccc(cc1)O | 0.57 | 6.244125 | CC1=CC[C@]2(CO)CO[C@H](c3ccc(O)cc3)[C@H]1[C@H]2C | -0.167911 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | Oc1ccc2c(c1)onc2c1cc(Br)c(cc1O)O | 0.19 | 6.721246 | Oc1ccc2c(-c3cc(Br)c(O)cc3O)noc2c1 | 0.137961 |
TSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL | CO[C@@]([C@H]1SCC(=C(N1)C(=O)O)C)(NC(=O)Cc1cccs1)C=O | 14 | 4.853872 | CO[C@](C=O)(NC(=O)Cc1cccs1)[C@@H]1NC(C(=O)O)=C(C)CS1 | -1.059173 |
PSTANGGFPSVVVTAVTATTSISPDIESTWKGLLAGESGIHALEDEFVTKWDLAVKIGGHLKDPVDSHMGRLDMRRMSYVQRMGKLLGGQLWESAGSPEVDPDRFAVVVGTGLGGAERIVESYDLMNAGGPRKVSPLAVQMIMPNGAAAVIGLQLGARAGVMTPVSAQSSGSEAIAHAWRQIVMGDADVAVCGGVEGPIEALPIAAFSMMRAMSTRNDEPERASRPFDKDRDGFVFGEAGALMLIETEEHAKARGAKPLARLLGAGITSDAFHMVAPAADGVRAGRAMTRSLELAGLSPADIDHVNAHGTATPIGDAAEANAIRVAGCDQAAVYAPKSALGHSIGAVGALESVLTVLTLRDGVIPPTLNYETPDPEIDLDVVAGEPRYGDYRYAVNNSFGFGGHNVALAFGRY | C=C/C(=C/[C@@]1(C)SC(=O)C(=C1O)C(=O)C)/C | 8.2 | 5.086186 | C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(C)=O)=C1O | -0.910242 |
SNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | COC(=O)C[C@H]1CC(=O)N(C1)C | 2,120 | 2.673664 | COC(=O)C[C@H]1CC(=O)N(C)C1 | -2.456859 |
EKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDENALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAKSGTSQSTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYVWSSKTGGGGKTVWDWELMN | Oc1cc(O)c(c(c1Cl)CCc1nccn1Cc1ccccc1)Cl | 0.65 | 6.187087 | Oc1cc(O)c(Cl)c(CCc2nccn2Cc2ccccc2)c1Cl | -0.204478 |
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELTSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYEEDMDDVVDADEYLIP | C[NH+]1CCN(CC1)c1ccc(cc1)NC(=O)c1c(cc[nH]c1=O)Nc1ccnc(n1)N | 0.004 | 8.39794 | C[NH+]1CCN(c2ccc(NC(=O)c3c(Nc4ccnc(N)n4)cc[nH]c3=O)cc2)CC1 | 1.212854 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | N#Cc1cccnc1N1CC[C@]2([C@@H](C1)OC(=N)N2)c1ccc(cc1F)F | 200 | 3.69897 | N#Cc1cccnc1N1CC[C@]2(c3ccc(F)cc3F)NC(=N)O[C@@H]2C1 | -1.799557 |
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPP | CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(s1)S | 0.71 | 6.148742 | CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1 | -0.22906 |
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGEN | O=C(N1CCCC1)CCC1CCCC1 | 12 | 4.920819 | O=C(CCC1CCCC1)N1CCCC1 | -1.016255 |
HALFDPLTEALNRRGCEQAMRDSVTAAQREGWPFVLFVLDMDNLKPINDRFGHLAGDRVLVRLVESAYGWLGAQDWIGRWGGDEFLIGVHASEDEATLKLNQWLSMLEREAPLHVSAGSAVCEVGIDATELYRRADAAMYRAKFSGGRRLVRD | 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]1n1cnc2c1[nH]c(=N)[nH]c2=O)O)O)n1cnc2c1[nH]c(=N)[nH]c2=O | 8.26 | 5.08302 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@@H]5[C@@H](CO[P@](=O)(O)O[C@H]4[C@H]3O)O[C@@H](n3cnc4c(=O)[nH]c(=N)[nH]c43)[C@@H]5O)c2[nH]1 | -0.912272 |
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ | O=Cc1ccc(cc1)N(C)C | 1.38 | 5.860121 | CN(C)c1ccc(C=O)cc1 | -0.414089 |
GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE | CO[C@@H]1C[C@@H](CC[C@H]1Oc1ccc2c(c1)ccn2C)/C=C(/[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@H]([C@@H](/C(=C/[C@H](C(=O)C[C@@H]([C@H]1C)O)CC)/C)O)C)OC)[C@H](C[C@H]2C)OC)\C | 0.0031 | 8.508638 | CC[C@@H]1/C=C(\C)[C@@H](O)[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4ccc5c(ccn5C)c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | 1.28382 |
RMSMVVSGLTPEEFMLVYKFARKHHITLTNLITEETTHVVMKTDAEFVCERTLKYFLGIAGGKWVVSYFWVTQSIKERKMLNEHDFEVRGDVVNGRNHQGPKRARESQDRKIFRGLEICCYGPFTNMPTDQLEWMVQLCGASVVKELSSFTLGTGVHPIVVVQPDAWTNGFHAIGQMCEAPVVTREWVLDSVALYQCQELDTYLIPQIP | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)C)CC(=O)O)Cc1ccc(cc1)F)CC(=O)O)CCC(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1ccc(cc1)F)CCCNC(=N)N | 3.7 | 5.431798 | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(N)=O)[C@@H](C)O | -0.688677 |
TSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE | COc1cc2c(cc1OC)nncc2c1cnc(c(c1)C)N1CCC(CC1)C(O)(C)C | 0.0049 | 8.309804 | COc1cc2nncc(-c3cnc(N4CCC(C(C)(C)O)CC4)c(C)c3)c2cc1OC | 1.156352 |
GSLHMIDYKEIEVEEVVGRGAFGVVCKAKWRAKDVAIKQIESESERKAFIVELRQLSRVNHPNIVKLYGACLNPVCLVMEYAEGGSLYNVLHGAEPLPYYTAAHAMSWCLQCSQGVAYLHSMQPKALIHRDLKPPNLLLVAGGTVLKICDFGTGSAAWMAPEVFEGSNYSEKCDVFSWGIILWEVITRRKPFDEIGGPAFRIMWAVHNGTRPPLIKNLPKPIESLMTRCWSKDPSQRPSMEEIVKIMTHLMRYFPGADEPLQYPCQHSLPPGEDGRVEPYVDFAEFYRLWSVDHG | CC(=O)N1CCC(CC1)n1ncc(c1)c1cnc(c2c1cc(o2)c1cccc2c1snn2)N | 0.004 | 8.39794 | CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc6nnsc56)cc34)cn2)CC1 | 1.212854 |
SMSYTWTGALITPCYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSARSKFGYGAKDVRNLSSKAVNHIRSVWKDLLEDTETPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPGQRVEFLVNAWKAKKCPMGFAYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKAAAACRAAKLQDCTMLVCGDDLVVICESAGTQEDEASLRAFTEAMTRYSAPPGDPPKPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIQRLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVRTKLKLTPIPAASQLDLSSWFVAGYSGGDIYHSLSRARPRWFM | Clc1ccc(cc1)COc1cccc(c1NC(=O)c1ccccc1)C(=O)O | 8.4 | 5.075721 | O=C(Nc1c(OCc2ccc(Cl)cc2)cccc1C(=O)O)c1ccccc1 | -0.916951 |
MKGDKKVIQHLNKILGNELIAINQYFLHSRMWNDWGLKRLGAHEYHESIDEMKHADKLIERILFLEGLPNLQDLGKLLIGENTQEMLQCDLNLELKATKDLREAIVHCEQVHDYVSRDLLKDILESEEEHIDYLETQLGLIQKVGLENYLQSHMHE | Oc1cccc(c1)CNc1cccc2c1C(=O)NC2=O | 15 | 4.823909 | O=C1NC(=O)c2c(NCc3cccc(O)c3)cccc21 | -1.078382 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR | O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NC1CCN(CC1)S(=O)(=O)C | 0.006 | 8.221848 | CS(=O)(=O)N1CCC(NC(=O)N[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)CC1 | 1.099965 |
GSVIDPSELTFVQEIGSGGLVHLGYWLNKDKVAIKTIMSEEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMTPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIA | CCC(c1ccc2=C([C@@H](N=c2c1)c1[nH]nc2c1scc2)c1ccc(cc1)OC)(CC)O | 0.007 | 8.154902 | CCC(O)(CC)c1ccc2c(c1)=N[C@@H](c1[nH]nc3ccsc13)C=2c1ccc(OC)cc1 | 1.057047 |
MDIILGIRVQDSVILASSKAVTRGISVLKDSDDKTRQLSPHTLMSFAGEAGDTVQFAEYIQANIQLYSIREDYELSPQAVSSFVRQELAKSIRSRRPYQVNVLIGGYDKKKNKPELYQIDYLGTKVELPYGAHGYSGFYTFSLLDHHYRPDMTTEEGLDLLKLCVQELEKRMPMDFKGVIVKIVDKDGIRQVDDFQAQ | O=C(N[C@H](C(=O)N[C@H](C(=O)NCc1ccccc1Cl)CCc1ccccc1)[C@H](O)C)CCc1ccccc1C | 0.031 | 7.508638 | Cc1ccccc1CCC(=O)N[C@H](C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl)[C@@H](C)O | 0.642741 |
MEAVKTFNSELYSLMDMKPPISKAKMTQITKAAIKAIKFYKHVVQSVEKFIQKCKPEYKVPGLYVIDSIVRQSRHQFGQEKDVFAPRFSNNIISTFQNLYRCPGDDKSKIVRVLNLWQKNNVFKSEIIQPLLDMAAALEH | OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CO)CO)[C@H](O)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)CO | 1,000 | 3 | C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CO | -2.247652 |
MHHHHHHEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFI | O=C(N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)C1=CC(=O)NS1(=O)=O)Cc1ccccc1)Cc1ccc(cc1)C1=CC(=O)NS1(=O)=O | 0.065 | 7.187087 | NC(=O)[C@H](Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1 | 0.436601 |
LYFQGSTTPLLANSLSVHQLAAQGEMLYLATRIEQENVINHTDEEGFTPLMWAAAHGQIAVVEFLLQNGADPQLLGKGRESALSLACSKGYTDIVKMLLDCGVDVNEYDWNGGTPLLYAVHGNHVKCVKMLLESGADPTIETDSGYNSMDLAVALGYRSVQQVIESHLLKLLQNIK | CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCCC[NH3+])CC1=NC=NC1)Cc1ccccc1)CC(=O)O)CC(C)C)CC(=O)N)CC(C)C)[C@H](O)C)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CC | 3 | 5.522879 | CC[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)C(C)C | -0.630287 |
SHMKFTVEREHLLKPLQQVSGPLGGRPTLPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNVSYVLDVLNALKCENVRMMLTDSVSSVQIEDAASQSAAYVVMPMRL | CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCC(=O)N)CC1CCCCC1)CC(=O)O)C | 0.16 | 6.79588 | CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | 0.185807 |
KYTDKYDNINLDEILANKRLLVAYVNCVMERGKCSPEGKELKEHLQDAIENGCKKCTENQEKGAYRVIEHLIKNEIEIWRELTAKYDPTGNWRKKYEDRA | OCCCCCCCCCCCCBr | 0.93 | 6.031517 | OCCCCCCCCCCCCBr | -0.30421 |
GSAPPTLWSRVTKFGSGWGFWVSPTVFITTTHVVPTGVKEFFGEPLSSIAIHQAGEFTQFRFSKKMRPDLTGMVLEEGCPEGTVCSVLIKRDSGELLPLAVRMGAIASMRIQGRLVHGQSGMLLGTIPGDCGAPYVHKRGNDWVVCGVHAAATKSGNTVVCAVQAGEGETALE | O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)Cc1ccccc1)CNC(=O)C | 1.5 | 5.823909 | CC(=O)NC[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 | -0.437303 |
SVVIVGKISFCPKDVLGHGAEGTIVYRGMFDNRDVAVKRILPECFSFADREVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAHLGLEPITLLQQTTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMISDFGLCGTEGWIAPEMLENPTYTVDIFSAGCVFYYVISEGSHPFGKSLQRQANILLGACSLDCLHPEKHEDVIARELIEKMIAMDPQKRPSAKHVLKHPFFWSLEKQLQFFQDVSDRIEKESLDGPIVKQLERGGRAVVKMDWRENITVPLQTDLRKFRTYKGGSVRDLLRAMRNKKHHYRELPAEVRETLGSLPDDFVCYFTSRFPHLLAHTYRAMELCSHERLFQPYYFHE | Cc1ccc(cc1)CNC(=O)N1CCC[C@@]2(C1)CC[N@H+](C2)Cc1ccc(c(c1)Cl)Cl | 0.02 | 7.69897 | Cc1ccc(CNC(=O)N2CCC[C@]3(CC[N@@H+](Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1 | 0.764759 |
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP | OBc1ccc(c(c1)Cl)/C=C/c1ccc(cc1Cl)B(O)O | 0.47 | 6.327902 | OBc1ccc(/C=C/c2ccc(B(O)O)cc2Cl)c(Cl)c1 | -0.114204 |
MTEYKLVVVGAPGVGKSALTIQLIQNHFVDEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYREQIKRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTRQGVEDAFYTLVREIRQH | CN[P@@](=O)(N[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 | 0.0054 | 8.267606 | CN[P@](=O)(O)N[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O | 1.1293 |
AKDKVALLIGNMNYREHPKLKAPLVDVYELTNLLRQLDFKVVSLLDLTEYEMRNAVDEFLLLLDKGVYGLLYYAGHGYENFGNSFMVPVDAPNPYRSENCLCVQNILKLMQEKETGLNVFLLDMCRVTANIVFGYATCQEAFEIQHSGLANGIFMKFLKDRLLEDKKITVLLDEVAEDMGKCHLTKGKQALEIRSSLSEKRALTDPIQGTEYSAESLVRNLQWAKAHELPESMCLKFDCGVQIQLGFAAEFSNVMIIYTSIVYKPPEIIMCDAYVTDFPLDLDIDPKDANKGTPEETGSYLVSKDLPKHCLYTRLSSLQKLKEHLVFTVCLSYQYSGLEDTVEDKQEVNVGKPLIAKL | CO[C@H](c1c(cnc2n1nc(c2)Cl)NC(=O)Nc1cnc(c(c1)Cl)n1nccn1)[C@H](OC)C | 0.042 | 7.376751 | CO[C@H](C)[C@H](OC)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12 | 0.558191 |
AKIGLFYGTQTGVTQTIAESIQQEFGGESIVDLNDIANADASDLNAYDYLIIGCPTWGVGELQSDWEGIYDDLDSVNFQGKKVAYFGAGDQVGYSDNFQDAMGILEEKISSLGSQTVGYWPIEGYDFNESKAVRNNQFVGLAIDEDNQPDLTKNRIKTWVSQLKSEFGL | O=c1[nH]c(=O)c2c([nH]1)N(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)c1c(N2)cc(c(c1)C)C | 28 | 4.552842 | Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2 | -1.252157 |
APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFEDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV | N=CC1(CC1)NC(=O)[C@@H]1C[C@H](CN1C(=O)C1(CC1)c1ccc(cc1)C)S(=O)(=O)c1ccccc1Cl | 0.13 | 6.886056 | Cc1ccc(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C=N)CC3)CC2)cc1 | 0.243617 |
APITAYSQQTRGLLGCIITSLTGRDKNQVDGEVQVLSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWPAPPGARSMTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHVVGIFRAAVCTRGVAKAVDFIPVESMETTMRAS | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CC(C)C)[C@H](CC)C)[C@H](CC)C)CCCNC(=N)N)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)C[NH3+])CO)C | 0.00048 | 9.318759 | CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)C[NH3+])C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC | 1.803171 |
KLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMSPLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMSWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGN | O[C@@H](C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C/C=C/[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C\1/C[C@@H](O)C(=C)[C@@H](C1)O)C | 0.03 | 7.522879 | C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)/C=C/C[C@@H](O)C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)C[C@H]1O | 0.65187 |
VGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPC | OC(=O)CCc1ccc(cc1)Cl | 1,000 | 3 | O=C(O)CCc1ccc(Cl)cc1 | -2.247652 |
VKQIGAQLLPPLYSLVFIFGFVGNMLVVLILINCKKLKCLTDIYLLNLAISDLLFLITLPLWAHSAANEWVFGNAMCKLFTGLYHIGYFGGIFFIILLTIDRYLAIVHAVFALKARTVTFGVVTSVITWLVAVFASVPGIIFTKQKEDSVYVCGPYFPRGWNNFHTIMRNILGLVLPLLIMVICYSGISRASKSRINIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYPPPSREKKAVRVIFTIMIVYFLFWTPYNIVILLNTFQEFFGLSNCESTSQLDQATQVTETLGMTHCCINPIIYAFVGEKFRRYLSVFF | Clc1ccc(c(c1)F)N1[C@H](C2CCCCC2)C(=C(C1=O)O)C(=O)C | 0.013 | 7.886056 | CC(=O)C1=C(O)C(=O)N(c2ccc(Cl)cc2F)[C@@H]1C1CCCCC1 | 0.884696 |
APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTSDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV | N=Cc1nc(nc(n1)N1CCOCC1)N(C1CCCC1)Cc1nc2n(c1)cccc2 | 0.035 | 7.455932 | N=Cc1nc(N2CCOCC2)nc(N(Cc2cn3ccccc3n2)C2CCCC2)n1 | 0.608952 |
SQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV | O=C(NC(C)(C)C)Cc1ccc(cc1n1c(nc(c1c1ccc(c(c1)Cl)F)c1nnn[nH]1)C1CCCCC1)Cl | 0.0034 | 8.468521 | CC(C)(C)NC(=O)Cc1ccc(Cl)cc1-n1c(C2CCCCC2)nc(-c2nnn[nH]2)c1-c1ccc(F)c(Cl)c1 | 1.258102 |
NMDVIGERIKRIKEEHNSTWHYDDENPYKTWAYHGSYEVKATGSASSMINGVVKLLTKPWDVVPMVTQMAMTDTTPFGQQRVFKEKVDTRTPRPLPGTRKVMEITAEWLWRTLGRNKRPRLCTREEFTKKVRTNAADSAKAAVEDEEFWKLVDRERELHKLGKCGSCVYNMSRAIWYMWLGVRYLEFEALGFLNEDHWFSRENSYSGVEGEGLHKLGYILRDISKIPGGAMYADDTAGWDTRITEDDLHNEEKIIQQMDPEHRQLANAIFKLTYQNKVVKVQRPTPTGTVMDIISRKDQRGSGQVGTYGLNTFTNMEAQLVRQMEGEGVLTKADLENPHLLEKKITQWLETKGVERLKRMAISGDDCVVKPIDDRFANALLALNDMGKVRKDIPQWQPSKGWHDWQQVPFCSHHFHELIMKDGRKLVVPCRPQDELIGRARISQGAGWSLRETACLGKAYAQMWSLMYFHRRDLRLASNAICSAVPVHWVPTSRTTWSIHAHHQWMTTEDMLTVWNRVWIEENPWMEDKTPVTTWENVPYLGKREDQWCGSLIGLTSRATWAQNIPTAIQQVRSLIGNEEFLDYM | COc1ccc(cc1c1cscc1)CC(=O)O | 67 | 4.173925 | COc1ccc(CC(=O)O)cc1-c1ccsc1 | -1.495073 |
STIMTDYNPNYCFAGKTSSISDLKEVPRKNITLIRGLGGEVYEGQVSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRACAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEY | N#CC1=CC2=NC3=C([C@@H]2C=C1)C(=O)c1c(C3(C)C)cc(c(c1)CC)N1CC[C@H](CC1)[NH+]1CCOCC1 | 0.00083 | 9.080922 | CCc1cc2c(cc1N1CCC([NH+]3CCOCC3)CC1)C(C)(C)C1=C(C2=O)[C@@H]2C=CC(C#N)=CC2=N1 | 1.650699 |
ELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAEDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE | O=C(N1CCC(CC1)c1onc(n1)c1nccs1)CCC(F)(F)F | 2.8 | 5.552842 | O=C(CCC(F)(F)F)N1CCC(c2nc(-c3nccs3)no2)CC1 | -0.611079 |
MHISSQQHEKAIKSYFDEAQTQGVIIIKEGKNLSTYGNALARANKEYVPASTFKMLNALIGLENHKATTNEIFKWDGKKRTYPWEKDMTLGEAMALSAVPVYQELARRTGLELMQKEVKRVNFGNTNIGTQVDNFWLVGPLKITPVQEVNFADDLAHNRLPFKLETQEEVKKMLLIKEVNGSKIYAKSGWGMGVTPQVGWLTGWVEQANGKKIPFSLNLEMKEGMSGSIRNEITYKSLENLGII | OB(c1ccc(cc1)S(=O)(=O)N1CCC1)O | 97.300003 | 4.011887 | O=S(=O)(c1ccc(B(O)O)cc1)N1CCC1 | -1.598952 |
VEEYLVHALQGSVSSGQAHSLTSLAKTWAARGSRSREPSPKTEDNEGVLLTEKLKPVDYEYREEVHWATHQLRLGRGSFGEVHRMEDKQTGFQCAVKKVRLEVFRAEELMACAGLTSPRIVPLYGAVREGPWVNIFMELLEGGSLGQLVKEQGCLPEDRALYYLGQALEGLEYLHSRRILHGDVKADNVLLSSDGSHAALCDFGHAVCLQTGDYIPGTETHMAPEVVLGRSCDAKVDVWSSCCMMLHMLNGCHPWTQFFRGPLCLKIASEPPPVREIPPSCAPLTAQAIQEGLRKEPIHRVSAAELGGKVNRALQQVGGLKSPWRGEYKEPRHP | Brc1ccc2c(c1)[C@@H]1C(=N2)CCCc2c1nc(N)nc2 | 0.1 | 7 | Nc1ncc2c(n1)[C@H]1C(=Nc3ccc(Br)cc31)CCC2 | 0.316664 |
PLGLKVTIVGLYLAVCVGGLLGNCLVMYVILRHTKMKTATNIYIFNLALADTLVLLTLPFQGTDILLGFWPFGNALCKTVIAIDYYNMFTSTFTLTAMSVDRYVAICHPIVRTSSKAQAVNVAIWALASVVGVPVAIMGSAQVEDEEIECLVEIPTPQDYWGPVFAICIFLFSFIVPVLVISVCYSLMIRRLRGVRLLSGSREKDRNLRRITRLVLVVVAVFVGCWTPVQVFVLAQGLGVQPSSETAVAILRFCTALGYVNSCLNPILYAFLDENFKACFR | Clc1cccc(c1[C@@H]1CC[N@H+](CC1)CCCNC(=O)[C@H]1CCC[N@H+]1Cc1ccccc1)Cl | 0.00072 | 9.142668 | O=C(NCCC[NH+]1CCC(c2c(Cl)cccc2Cl)CC1)[C@H]1CCC[N@H+]1Cc1ccccc1 | 1.690283 |
EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | OC(=O)c1cccc(c1)c1ccncc1 | 280 | 3.552842 | O=C(O)c1cccc(-c2ccncc2)c1 | -1.893236 |
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDKDSQVGTVNYMPPEAIKDMSKISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ | COc1cc(OC)ccc1Nc1ncc2c(c1)c(ccc2)c1cnn(c1)C | 0.099 | 7.004365 | COc1ccc(Nc2cc3c(-c4cnn(C)c4)cccc3cn2)c(OC)c1 | 0.319462 |
SLYVRALFDYDKTKDSGLPSQGLNFKFGDILHVINASDDEWWQARQVTPDGESDEVGVIPSKRRVEKKERARLKVLSYEPVNQQEVNYTRPVIILGPMKDRVNDDLISEFPDKFGSCVPHTTRPKRDYEVDGRDYHFVTSREQMEKDIQEHKFIEAGQYNNHLYGTSVQSVRAVAEKGKHCILDVSGNAIKRLQIAQLYPISIFIKPKSMENIMEMNKRLTDEQARKTFERAVRLEQEFTEHFTAIVQGDTLEDIYNQVKQIIEEQSGPYIWVPAK | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)[C@H](O)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CCCNC(=N)N)CC1=NC=NC1)COP(=O)(O)O)CCSC)C)CC(=O)N)CC(C)C)CCC(=O)O)CC(C)C)CCSC | 0.22 | 6.657578 | CSCC[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O | 0.097144 |
RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | Fc1ccc(cc1)c1c(=O)n(n(c1c1ccnc(n1)N[C@H](c1ccccc1)C)C)C1CC[NH2+]CC1 | 0.013 | 7.886056 | C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C3CC[NH2+]CC3)n2C)n1)c1ccccc1 | 0.884696 |
VERIVSRDIARGYERIPIPCVNAVDSEPCPSNYKYVSQNCVTSPMNIDRNITHLQYCVCIDDCSSSNCMCGQLSMRCWYDKDGRLLPEFNMAEPPLIFECNHACSCWRNCRNRVVQNGLRARLQLYRTRDMGWGVRSLQDIPPGTFVCEYVGELISDSEADVREEDSYLFDLDNKDGEVYCIDARFYGNVSRFINHHCEPNLVPVRVFMAHQDLRFPRIAFFSTRLIEAGEQLGFDYGERFWDIKGKLFSCRCGSPKCRHS | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)[NH3+])C)CCCNC(=N)N | 4.2 | 5.376751 | CC(C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)O | -0.723967 |
CKYDFATSVLFTEAELHTRMRGVAQRIADDYSNCNLKPLENPLVIVSVLKGSFVFTADMVRILGDFGVPTRVEFLRASSYDIRGKHVLVLEDILDTALTLREVVDSLKKSEPASIKTLVAIDKPGGRKIPFTAEYVVADVPNVFVVGYGLDYDQSYREVRDVVILKPSVYETWGKEL | N#CCC[N@H+](CCP(=O)(O)O)CCn1cnc2c1[nH]c(=N)[nH]c2=O | 13.46 | 4.870955 | N#CCC[N@@H+](CCn1cnc2c(=O)[nH]c(=N)[nH]c21)CCP(=O)(O)O | -1.048222 |
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.