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 |
|---|---|---|---|---|---|
EPLHSIISSTESVQGSTSKHEFQAETKKLLDIVARSLYSEKEVFIRELISNASDALEKLRHKLVSDGQALPEMEIHLQTNAEKGTITIQDTGIGMTQEELVSFGVGFYSAFMVADRVEVYSRSAAPGSLGYQWLSDGSGVFEIAEASGVRTGTKIIIHLKSDCKEFSSEARVRDVVTKYSNFVSFPLYLNGRRMNTLQAIWMMDPKDVREWQHEEFYRYVAQAHDKPRYTLHYKTDAPLNIRSIFYVPDMKPSVALYSRKVLIQTKATDILPKWLRFIRGVVDSEDIPSALIRKLRDVLQQRLIKFFIDQSKKDAEKYAKFFEDYGLFMREGIVTATEQEVKEDIAKLLRYESSALPSGQLTSLSEYASRMRAGTRNIYYLCAPNRHLAEHSPYYEAMKKKDTEVLFCFEQFDELTLLHLREFDKKKLISVET | COc1c(C)cnc(c1C)Cn1ncc2c1nc(N)nc2Cl | 0.138 | 6.860121 | COc1c(C)cnc(Cn2ncc3c(Cl)nc(N)nc32)c1C | 0.22699 |
VPGKVTLQKDAQNLIGISIGGGAQYCPCLYIVQVFDNTPAALDGTVAAGDEITGVNGRSIKGKTKVEVAKMIQEVKGEVTIHYNKL | OC(=O)[C@@H](C1CCCC1)NC(=O)[C@@]1(CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc(cc1)Br | 0.51 | 6.29243 | CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N[C@@H](C(=O)O)C2CCCC2)(c2ccc(Br)cc2)CC1 | -0.136944 |
DEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQFNPNMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENK | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)[C@H](CC)C)CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])CC(=O)N)Cc1ccc(cc1)O)CCC(=O)O)CC(=O)O)Cc1ccc(cc1)OP(=O)(O)O)C | 1.3 | 5.886056 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)NCC(=O)O | -0.397462 |
APNQALLRILKETELRKVKVLGSGAFGTVYKGIWIPDGENVKIPVAIKVLRENTSPKANKEILDEAYVMAGVGSPYVSRLLGICLTSTVQLVTQLMPYGCLLDHVRENRGRLGSQDLLNWCMQIAKGMSYLEDVRLVHRDLAARNVLVKSPNHVKITDFGLARLLDIDETEYHAGKVPIKWMALESILRRRFTHQSDVWSYGVTVWELMTFGAKPYDGIPAREIPDLLEKGERLPQPPICTIDVYMIMVKCWMIDSECRPRFRELVSEFSRMARDPQRFVVIQNED | OCCOCCn1ccc2c1c(ncn2)Nc1cnc(c(c1)Cl)Oc1cccc(c1)C(F)(F)F | 0.011 | 7.958607 | OCCOCCn1ccc2ncnc(Nc3cnc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21 | 0.931207 |
GSMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLSMDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPENLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | O=C1N=C(S/C/1=C/c1ccc2c(c1)cccn2)NCc1cccs1 | 0.89 | 6.05061 | O=C1N=C(NCc2cccs2)S/C1=C/c1ccc2ncccc2c1 | -0.29197 |
SKPQRLSAAQTAGARINRDEALTLTVDGQQLSAFRGDTVASAMLANGLRSCGNSMYLDRPRGIFSAGVEEPNALITVGARHQADINESMLPATTVSVTDGLNATLLSGLGVLDPSEDPAYYDHVHVHTDVLVVGAGPAGLAAAREASRSGARVMLLDERPEAGGTLREASGEQIDGIDAAQWIDAVTEELAAAEETTHLQRTTVFGSYDANYILAAQRRTVHLDGPSGQGVSRERIWHIRAKQVVLATAAHERPIVFENNDRPGIMLAGSVRSYLNRFGVRAGSKIAVATTNDSVYPLVSELAASGGVVAVIDARQNISAAAAQAVTDGVTVLTGSVVANTEADASGELSAVLVATLDEQRNLGEAQRFEADVLAVSGGFNPVVHLHSQRQGKLNWDTSIHAFVPADAVANQHLAGALTGLLDTASALSTGAATGAAAASAAGFEKIAEVPQALAVPAGETRPVWLVPSLSGDDAVHYKFHFVDLQRDQTVADVLRATGAGMQSVEHIKRYTSISTANDQGKTSGVAAIGVIAAVLGIENPAQIGTTTFRAPYTPVSFAALAGRTRGELLDPARLTAMHPWHLAHGAKFEDVGQWKRPWYYPQDGESMDEAVYRECKAVRDSVGMLDASTLGKIEIRGKDAAEFLNRMYTNGYTKLKVGMGRYGVMCKADGMIFDDGVTLRLAEDRFLMHTTTGGAADVLDWLEEWLQTEWPELDVTCTSVTEQLATVAVVGPRSRDVIAKLASSLDVSNDAFKFMAFQDVTLDSGIEARISRISFSGELAFEIAIPAWHGLQVWEDVYAAGQEFNITPYGTETMHVLRAEKGFIIVGQDTDGTVTPQDAGMEWVVSKLKDFVGKRSFSREDNVREDRKHLVSVLPVDSSLRLAEGAALVAADAVASEGVTPMEGWVTHAYNSPALGRTFGLALIKNGRNRIGEVLKTPVDGQLVDVQVSDLVLFDPEGSRRD | CSCC(=O)O | 3,010 | 2.521434 | CSCC(=O)O | -2.554451 |
ARVAVLISGTGSNLQALIDSTREPNSSAQIDIVISNKAAVAGLDKAERAGIPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILSGPFVQKWNGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIILQEAVPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWV | NC1=N[C@H]2C(=CC(=N2)CCCc2ccc(s2)C(=O)N[C@H](C(=O)O)CCC(=O)O)C(=O)N1 | 0.068 | 7.167491 | NC1=N[C@@H]2N=C(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)C=C2C(=O)N1 | 0.424039 |
FFRNMYDKYRDAFLSHLNEYSLEEEIKEHISKYYKLLFDYNCLGGKNNRGILVILIYEYVINSSEWEKAACLAWCIEILQAAFLVADDIMDKGEMRRNKYCWYLLKDVETKNAVNDVLLLYNSIYKLIEIYLRNESCYVDVIATFRDATLKTIIGQHLDTNIFSDKYSIDVNNINVPQPVIDINMINFGVYKNIVIHKTAYYSFFLPIVCGMLLAGIDNLIYKKIEDISMLMGEYFQIHDDYLDIFGDSTKTGKVSDIQNNKLTWPLIKTFELCSEPDKIKIVKNYGKNNLACVKVIDSLYEQYKIRKHYESYEKAQKAKILSAINELHHEGIEYVLKYLLEILFTG | CCCCCCCCOc1cccc(c1)COc1ccc(cc1C(=O)O)S(=O)(=O)N1CCOCC1 | 120 | 3.920819 | CCCCCCCCOc1cccc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2C(=O)O)c1 | -1.657334 |
LAAGAVILRRFAFNAAEQLIRDINDVASQSPFRQMVTPGGYTMSVAMTNCGHLGWTTHRQGYLYSPIDPQTNKPWPAMPQSFHNLCQRAATAAGYPDFQPDACLINRYAPGAKLSLHQDKDEPDLRAPIVSVSLGLPAIFQFGGLKRNDPLKRLLLEHGDVVVWGGESRLFYHGIQPLKAGFHPLTIDCRYNLTFRQAG | OC(=O)[C@@H](NC(=O)C(=O)O)CSCc1ccc2c(c1)cccc2 | 0.5 | 6.30103 | O=C(O)C(=O)N[C@@H](CSCc1ccc2ccccc2c1)C(=O)O | -0.131431 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT | O=c1scc([nH]1)c1cccc(c1)S(=O)(=O)NC1CCCC1 | 1.4 | 5.853872 | O=c1[nH]c(-c2cccc(S(=O)(=O)NC3CCCC3)c2)cs1 | -0.418095 |
MSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMAEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEECDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCLLYYVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNHPIAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCTVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHIERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLV | O=[S@](c1ccc2c(-c3nc(cn3CCO2)c2ncnn2C(C)C)c1)[C@@H]1CC[N@H+](CC1)C(C)(C)C | 0.596 | 6.224754 | CC(C)n1ncnc1-c1cn2c(n1)-c1cc([S@@](=O)C3CC[NH+](C(C)(C)C)CC3)ccc1OCC2 | -0.18033 |
MNYTKFDVKNWVRREHFEFYRHRLPCGFSLTSKIDITTLKKSLDDSAYKFYPVMIYLIAQAVNQFDELRMAIKDDELIVWDSVDPCFTVFHQETETFSALSCPYSSDIDQFMVNYLSVMERYKSDTKLFPQGPENHLFISALPWVNFDSFNLNVANFTDFFAPVITMAKYQQEGDRLLLPLSVQVHHAVCDGFHVARFINRLQELCNSKLK | CC(=O)O[C@H]1C[C@]2([C@H](/C/1=C(/C(=O)O)\CCC=C(C)C)C[C@H]([C@@H]1[C@]2(C)CC[C@@H]2[C@]1(C)CC[C@H]([C@H]2C)O)O)C | 5.4 | 5.267606 | CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O | -0.793937 |
HTEKRGRIYLKAEVTDEKLHVTVRDAKNLIPMDPNGLSDPYVKLKLIPDPKNESKQKTKTIRSTLNPQWNESFTFKLKPSDKDRRLSVEIWDWDRTTRNDFMGSLSFGVSELMKMPASGWYKLLNQEEGEYYNVPIPEG | OC[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)Cc1ccc(cc1)O)COP(=O)(O)O)Cc1ccccc1)CCC(=O)O)Cc1ccccc1)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(=O)O)CCC(=O)N | 94 | 4.026872 | CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O | -1.589346 |
EFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIEL | O=C(n1cc2c(c1)ccnc2)NCc1ccc(cc1)S(=O)(=O)[C@@H]1CC[N@H+](CC1)C1CCOCC1 | 0.01 | 8 | O=C(NCc1ccc(S(=O)(=O)C2CC[NH+](C3CCOCC3)CC2)cc1)n1cc2ccncc2c1 | 0.957743 |
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRW | CSCC[C@@H](C(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C(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](Cc1ccccc1)[NH3+])CC(C)C)CC(=O)N)CCCC[NH3+])CC(=O)O)CC(C)C)CCC(=O)O)CC(=O)O)Cc1ccccc1 | 0.083 | 7.080922 | CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1=NC=NC1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(C)C)C(C)C)[C@@H](C)O)C(=O)O | 0.368541 |
RPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLD | Nc1ccc2c(c1)nc(nc2NC1CC1)c1ccccc1 | 2.4 | 5.619789 | Nc1ccc2c(NC3CC3)nc(-c3ccccc3)nc2c1 | -0.56816 |
SKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKIVEKRHVNKENKIPYVQREKDVMSRLDHPFFVKLYFCFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSPESKQARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEGLIFAKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT | Clc1ccc2c(c1)sc(n2)N1[C@H](c2cccs2)C(=C(C1=O)O)C | 36.400002 | 4.438899 | CC1=C(O)C(=O)N(c2nc3ccc(Cl)cc3s2)[C@@H]1c1cccs1 | -1.325204 |
NLVQFGVMIEKMTGKSALQYNDYGCYCGIGGSHWPVDQTDWCCHAHDCCYGRLEKLGCEPKLEKYLFSVSERGIFCAGRTTCQRLTCECDKRAALCFRRNLGTYNRKYAHYPNKLCTGPTPPC | CCc1c(CC(=O)N)c2c(n1Cc1ccccc1)ccc(c2)OCCCP(=O)(O)O | 1.23 | 5.910095 | CCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1 | -0.382051 |
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O | 4,300 | 2.366532 | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O | -2.653755 |
ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTAHIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLYKETNTILSWSFTSKLKSNSTHETNALHFMFNQFSKDQKDLILQGDATTGTDGNLELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIKSPDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN | C/C(=C(/c1ccc([nH]1)/C(=C(\N)/C)/c1ccc(cc1)S(=O)(=O)O)\c1ccc(cc1)S(=O)(=O)O)/N | 82 | 4.086186 | C/C(N)=C(\c1ccc(S(=O)(=O)O)cc1)c1ccc(/C(=C(/C)N)c2ccc(S(=O)(=O)O)cc2)[nH]1 | -1.551321 |
VGTTTTLEKRPEILIFVNGYPIKFLLDTGADITILNRRDFQVKNSIENGRQNMIGVGGGKRGTNYINVHLEIRDENYKTQCIFGNVCVLEDNSLIQPLLGRDNMIKFNIRLVM | CC[C@@H](C(=O)N[C@H](C(=O)N)Cc1cccc2c1cccc2)NC(=O)C[C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1cccc2c1cccc2)NC(=O)C)CC(C)C)O | 0.3 | 6.522879 | CC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O | 0.010792 |
MPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | OC[C@H]1O[C@H](Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C | 65 | 4.187087 | CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | -1.486635 |
LPFSGFRLQKVLRESARDKIIFLHGKVNEEDAVVILEKTPFQVEQVAQLLTGSPELQLQFSNDIYSTYHLFPPRQLNDVKTTVVYPATEKHLQKYLRQDLRLIRETGDDYRNITLPHLESQSLSIQWVYNILDKKAEADRIVFENPDPSDGFVLIPDLKWNQQQLDDLYLIAICHRRGIRSLRDLTPEHLPLLRNILHQGQEAILQRYRMKGDHLRVYLHYLPSYYHLHVHFTALGFEAPGSGVERAHLLAEVIENLECDPRHYQQRTLTFALRADDPLLKLLQEA | Nc1nc(N)c2c(n1)cccc2OC[C@@H]1CC[N@H+](CC1)Cc1cccc(c1Cl)Cl | 0.066 | 7.180456 | Nc1nc(N)c2c(OCC3CC[NH+](Cc4cccc(Cl)c4Cl)CC3)cccc2n1 | 0.43235 |
MQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEKM | CC[C@H]1Nc2ccc(cc2NC1=O)C(=O)O | 200 | 3.69897 | CC[C@H]1Nc2ccc(C(=O)O)cc2NC1=O | -1.799557 |
PHDNLVLIRMKPDENGRFGFNVKGGYDQKMPVIVSRVAPGTPADLCVPRLNEGDQVVLINGRDIAEHTHDQVVLFIKASCGELMLLVRPN | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](O)C)CCC(=O)O)NC(=O)[C@H](CO)[NH3+] | 1.58 | 5.801343 | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)C(=O)O | -0.45177 |
SFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDR | CC(C[C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=NC=NC1)[NH3+])CCCNC(=N)N)CCCC[N+](C)(C)C)C | 235 | 3.628932 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CC1=NC=NC1)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O | -1.844457 |
ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTA | CN1C=CN(C=C1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F | 1 | 6 | CN1C=CN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)C=C1 | -0.324415 |
NAMLYPVLTQSRLLSDLSGVWNFKLDNGKGFEEKWYEKPLKDADTMPVPASYNDLKEGTDFRDHYGWVFYQRNISVPEYVKSQRIVLRCAAVTHYAMIYLNGKLICEHKGGFLPFEVELNDDLQDGDNLLTIAVNNVIDYTTLPVGGKANMMSGMPQNNPNFDFFNYCGITRPVKIYTTPETYINDITVTADIDFTKEEPSAVLNYNVEVELFDEEGTKLSETEGSEGTFEISNVRLWQPLNAYLYKIKVTAGQDVYTLPYGVRSVRVDGTKFLINEKPFYFKGYGKHEDTFPNGRGINLPMNTKDISIMKWQHANSFRTSHYPYSEEMMRLCDEEGIVVIDETTAVGVNLQFGGGANFGGERIGTFDKEHGVQTQEHHKDVIRDLISRDKNHACVVMWSIANEPDSAAEGAYDYFKPLYDLARELDPQKRPCTLVSVQGTTADTDCSSQLSDVICLNRYYGWYFGGPDLEVSETGLRKELSDWGKLGKPVMFTEYGADTVSGLHDTTSVMYTEEYQVEYYEMNNKVFDEFDFVVGEQAWNFADFATSQSLLRVQGNKKGLFTRDRKPKMVAHYFRNRWSAIPEFGYKT | Clc1ccc2c(c1)[C@H](Nc1c(O2)cccc1)[N@@H+]1CC[N@H+](CC1)[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O | 0.53 | 6.275724 | O=C(O)[C@H]1O[C@@H]([NH+]2CC[NH+]([C@H]3Nc4ccccc4Oc4ccc(Cl)cc43)CC2)[C@H](O)[C@@H](O)[C@@H]1O | -0.147654 |
QPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKL | CCNc1nc(N)nc(c1)c1ccc2c(c1)N=N[C@@H]2N | 0.158 | 6.801343 | CCNc1cc(-c2ccc3c(c2)N=N[C@@H]3N)nc(N)n1 | 0.189309 |
MQGVNIYNISAGTSVDLAAPVTTGDIVTFFSSALNLNAGAGNPNNTTLNLFAENGAYLLHIAFRLQENVIIFNSRQPDGPWLVEQRVSDVANQFAGIDGKAMVTVFDHGDKYQVVINEKTVIQYTKQISGLTSSLSYNATEETSIFSTVVEAVTYTGLA | OC[C@H]1O[C@@H](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 | 16,400 | 1.785156 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | -3.026462 |
QLIPPLINLLMSIEPDVIYAGHDNDTSSSLLTSLNQLGERQLLSVVKWSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDLILNEQRKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPLEGLRSQTQFEEMRSSYIRELIKAIGLRKGVVSSSQRFYQLTKLLDNLHDLVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFHK | N#Cc1ccc(cc1Cl)N([C@H]1CC[N@@H+](C1)C)Cc1ccccc1C(F)(F)F | 0.016 | 7.79588 | C[N@H+]1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1 | 0.826886 |
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICDIQEE | CC(C[C@@H](B(O)O)NC(=O)[C@@H](NC(=O)c1cnccn1)Cc1ccccc1)C | 7.192 | 5.14315 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | -0.873723 |
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPLSGYLYAIKKILSWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSRYGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKL | ONC(=O)c1ccc(c(c1)NC(=O)c1ccc(cc1)c1ccccc1)OC | 0.075 | 7.124939 | COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1 | 0.396759 |
IDLSSLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVTEDEEEEIKLEINMLKKYSHHRNIATYYGAFIKKSPPGHDDQLWLVMEFCGAGSITDLVKNTKGNTLKEDWIAYISREILRGLAHLHIHHVIHRDIKGQNVLLTENAEVKLVDFGNTFIGTPYWMAPEVIACDENPDATYDYRSDLWSCGITAIEMAEGAPPLCDMHPMRALFLIPRNPPPRLKSKKWSKKFFSFIEGCLVKNYMQRPSTEQLLKHPFIRDQPNERQVRIQLKDHIDRT | Oc1ccc(cc1)c1cnc(c(c1)c1ccc(cc1)S(=O)(=O)C)N | 0.021 | 7.677781 | CS(=O)(=O)c1ccc(-c2cc(-c3ccc(O)cc3)cnc2N)cc1 | 0.751175 |
KERDMDELKKEVSMDDHKLSLDELHRKYGTDLSRGLTPARAAEILARDGPNALTPPPTTPEWVKFCRQLFGGFSMLLWIGAILCFLAYGIQAATEEEPQNDNLYLGVVLSAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIRNGEKMSINAEEVVVGDLVEVKGGDRIPADLRIISANGCKVDNSSLTGESEPQTRSPDFTNENPLETRNIAFFSTNCVEGTARGIVVYTGDRTVMGRIATLASGLEGGQTPIAAEIEHFIHIITGVAVFLGVSFFILSLILEYTWLEAVIFLIGIIVANVPEGLLATVTVCLTLTAKRMARKNCLVKNLEAVETLGSTSTICSKTGTLTQNRMTVAHMWSDNQIHEADTTENQSGVSFDKTSATWLALSRIAGLCNRAVFQANQENLPILKRAVAGDASESALLKCIELCCGSVKEMRERYTKIVEIPFNSTNKYQLSIHKNPNTAEPRHLLVMKGAPERILDRCSSILIHGKEQPLDEELKDAFQNAYLELGGLGERVLGFCHLFLPDEQFPEGFQFDTDDVNFPLDNLCFVGLISMIDPPRAAVPDAVGKCRSAGIKVIMVTGDHPITAKAIAKGVGIISEGNETVEDIAARLNIPVSQVNPRDAKACVVHGSDLKDMTSEQLDDILKYHTEIVFARTSPQQKLIIVEGCQRQGAIVAVTGDGVNDSPASKKADIGVAMGIAGSDVSKQAADMILLDDNFASIVTGVEEGRLIFDNLKKSIAYTLTSNIPEITPFLIFIIANIPLPLGTVTILCIDLGTDMVPAISLAYEQAESDIMKRQPRNPKTDKLVNEQLISMAYGQIGMIQALGGFFTYFVILAENGFLPIHLLGLRVNWDDRWINDVEDSYGQQWTYEQRKIVEFTCHTPFFVTIVVVQWADLVICKTRRNSVFQQGMKNKILIFGLFEETALAAFLSYCPGMGVALRMYPLKPTWWFCAFPYSLLIFVYDEVRKLIIRRRPGGWVEKETYY | O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O | 0.026 | 7.585027 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 0.691712 |
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGI | CSC[C@H]1C(=S)Nc2c(N1C(=O)OC(C)C)cc(cc2)OC | 0.045 | 7.346787 | COc1ccc2c(c1)N(C(=O)OC(C)C)[C@@H](CSC)C(=S)N2 | 0.538982 |
NLYFQGTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLN | OC(=O)c1cccc(c1)c1nc(c(o1)c1ccccc1)c1ccc(c(c1)Cl)Cl | 0.15 | 6.823909 | O=C(O)c1cccc(-c2nc(-c3ccc(Cl)c(Cl)c3)c(-c3ccccc3)o2)c1 | 0.203776 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR | CNC(=O)NC1CCCCC1 | 5.49 | 5.260427 | CNC(=O)NC1CCCCC1 | -0.798539 |
GSCKGRCFELCRCDNLCKSYTSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLARGDCCTNYQVVCKGESHWVDDDCEEIKAAECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHSPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRWWGGQPLWITATKQGVKAGTFFWSVVIPHERRILTILQWLTLPDHERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKIVGQLMDGLKQLKLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRSKFSNNAKYDPKAIIAALTCKKPDQHFKPYLKQHLPKRLHYANNRRIEDIHLLVERRWHVARKPFFQGDHGFDNKVNSMQTVFVGYGSTFKYKTKVPPFENIELYNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPEEVTRPNYPGIMYLQSDFDLGTEERHLLYGRPAVLYRTRYDILYHTDFESGYSEIFLMPLWTSYTVSKQAEVSSCVRPDVRVSPSFSQNCLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWNYFQRVLVKKYASERNGVNVISGPIFDYDYDGLHDTEDKIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNEESCNSSEDESKWVEELMKMHTARVRDIEHLTSLDFFRKTSRSYPEILTLKTYLHTYE | N#C/C(=C\c1cn(c2c1ccc(c2)Cl)Cc1ccc(cc1)F)/c1ccc(cc1)C(=O)O | 0.472 | 6.326058 | N#C/C(=C\c1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc12)c1ccc(C(=O)O)cc1 | -0.115386 |
GMSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAPAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKELGKQ | Cc1n[nH]c(c1)Nc1nc(Sc2ccc(cc2)NC(=O)C2CC2)nc(c1)N1CC[NH+](CC1)C | 2.2 | 5.657578 | Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1 | -0.543935 |
MRIDIVTIFPACLDPLRQSLPGKAIESGLVDLNVHDLRRWTHDVHHSVDDAPYGGGPGMVMKAPVWGEALDEICSSETLLIVPTPAGVLFTQATAQRWTTESHLVFACGRYEGIDQRVVQDAARRMRVEEVSIGDYVLPGGESAAVVMVEAVLRLLAGVLGPSYTRPASWRGLDVPEVLLSGDHARIAAWRREVSLQRTRERRPDL | OC(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+] | 10.1 | 4.995678 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O | -0.968264 |
SAKDERAREILRGFKLNWMNLRDAETGKILWQGTEDLSVPGVEHEARVPKKILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNSTNTWQSLIEAAQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV | CCC[C@@H](n1c(nc2c1cccc2)c1ccccc1)COc1ccc(cc1)c1nc2c(n1Cc1ccccc1)cccc2 | 0.039 | 7.408936 | CCC[C@H](COc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1)n1c(-c2ccccc2)nc2ccccc21 | 0.578824 |
IVCHTTATSPISAVTCPPGENLCYRKMWCDAFCSSRGKVVELGCAATCPSKKPYEEVTCCSTDKCNPHPKQRPG | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(=O)O)Cc1ccc(cc1)O)CCC(=O)O)CC(C)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)[NH3+])CCCNC(=N)N)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CCC(=O)O | 0.002 | 8.69897 | CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O | 1.405838 |
LHMVPALTREQLYIFDTTGFLVIPGVFGSGEVESFRSELERLDTVDPGFPRTRRYPDLPAASPVFARLALDDRLLAPVRDVVNQPLRLLEGYGLRRTKDSVLYLHGGNSELLDLGDRQVGRDLSITHTYHDGKLYCPYVKALVYLSDIQSPEDGSFCYVQGSHKANFPLLRERAERGENTSLVDSGFPTLSDVFVRSGDVLLLNEALMHGTRRKLTEGDRLLTAFGYGPTFFTEWRELDAETADLRGAGYVDHDVEEDFV | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]2O)[NH2+]C)[C@@H]2[C@H]([C@H]1O)O[C@]1(O2)O[C@H]([C@H](CO)[NH3+])[C@@H]([C@@H]([C@H]1O)O)O | 3.4 | 5.468521 | C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@]4(O[C@H]23)O[C@H]([C@@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O | -0.665135 |
WEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLAEANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVDFLKTPSGIKLTINKLLDMAAQIAEGMAFIEERNYIHRDLRAANILVSDTLSCKIADFGLARLIEDNEYTAREGAKFPIKWTAPEAINYGTFTIKSDVWSFGILLTEIVTHGRIPYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWKERPEDRPTFDYLRSVLEDFFTAT | Oc1cccc(c1)Nc1ccnc2n1nc(c2)c1cccc(c1)C(=O)N[C@@H]1CC(C)(C)[N@H+](C(C1)(C)C)O | 0.035 | 7.455932 | CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)[NH+]1O | 0.608952 |
SRKTLVVTNDFPPRIGGIQSYLRDFIATQDPESIVVFASTQNAEEAHAYDKTLDYEVIRWPRSVMLPTPTTAHAMAEIIREREIDNVWFGAAAPLALMAGTAKQAGASKVIASTHGHEVGWSMLPGSRQSLRKIGTEVDVLTYISQYTLRRFKSAFGSHPTFEHLPSGVDVKRFTPATPEDKSATRKKLGFTDTTPVIACNSRLVPRKGQDSLIKAMPQVIAARPDAQLLIVGSGRYESTLRRLATDVSQNVKFLGRLEYQDMINTLAAADIFAMPARTRGGGLDVEGLGIVYLEAQACGVPVIAGTSGGAPETVTPATGLVVEGSDVDKLSELLIELLDDPIRRAAMGAAGRAHVEAEWSWEIMGERLTNILQSEPR | 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 | 19 | 4.721246 | 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 | -1.144197 |
PEKIRPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKAMIVRNAKDTAHTKAERNILEEVKHPFIVDLIYAFQTGGKLYLILEYLSGGELFMQLEREGIFMEDTACFYLAEISMALGHLHQKGIIYRDLKPENIMLNHQGHVKLTDFGLCKESIHDTHTFCGTIEYMAPEILMRSGHNRAVDWWSLGALMYDMLTGAPPFTGENRKKTIDKILKCKLNLPPYLTQEARDLLKKLLKRNAASRLGAGPGDAGEVQAHPFFRHINWEELLARKVEPPFKPLLQ | O=C([C@@H]1CCN(CC1)C1=NC=N[C@@H]2C1=NC=N2)Nc1cccc(c1)C(F)(F)F | 0.206 | 6.686133 | O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(C2=NC=N[C@H]3N=CN=C23)CC1 | 0.11545 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Oc1ccc(c(c1)C(=O)O)O | 5,000 | 2.30103 | O=C(O)c1cc(O)ccc1O | -2.695747 |
GLFVTLEGPEGAGKSTNRDYLAERLRERGIEVQLTREPGGTPLAERIRELLLAPSDEPMAADTELLLMFAARAQHLAGVIRPALARGAVVLCDRFTDATYAYQGGGRGLPEARIAALESFVQGDLRPDLTLVFDLPVEIGLARAAARDRFEQEDRRFFEAVRQTYLQRAAQAPERYQVLDAGLPLAEVQAGLDRLLPNLLER | Cn1c(=O)[nH]c2c1cc(cn2)c1ccccc1 | 58 | 4.236572 | Cn1c(=O)[nH]c2ncc(-c3ccccc3)cc21 | -1.454911 |
EEWLDILGNGLLRKKTLVPGPPGSSRPVKGQVVTVHLQTSLENGTRVQEEPELVFTLGDCDVIQALDLSVPLMDVGETAMVTADSKYCYGPQGRSPYIPPHAALCLEVTLKTAVDGPDLEMLTGQERVALANRKRECGNAHYQRADFVLAANSYDLAIKAITSSAKVDMTFEEEAQLLQLKVKCLNNLAASQLKLDHYRAALRSCSLVLEHQPDNIKALFRKGKVLAQQGEYSEAIPILRAALKLEPSNKTIHAELSKLVKKHAA | CSCC[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)CC(=O)O)C(C)C)CCC(=O)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC(=O)O)[NH3+])C | 2.6 | 5.585027 | CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C | -0.590446 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFA | c1ccc(cc1)c1ccncn1 | 5 | 5.30103 | c1ccc(-c2ccncn2)cc1 | -0.77251 |
QVQLVQSGAEVKRPGSSVTVSCKASGGSFSTYALSWVRQAPGRGLEWMGGVIPLLTITNYAPRFQGRITITADRSTSTAYLELNSLRPEDTAVYYCAREGTTGWGWLGKPIGAFAHWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEP | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CCCNC(=N)N)CC1=CN=C2[C@H]1C=CC=C2)CC(C)C)(C)C)CC(=O)N)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)[NH3+])CC1=CN=C2[C@H]1C=CC=C2)Cc1ccccc1)CC(=O)O)C | 0.302 | 6.519993 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O | 0.008942 |
TFSWVGRPLPNRKQFQQMYREICMKINDGSEIHIKVGQFVLIQGEDNKKPYVAKLIELFQNGAEVPPKKCARVQWFVRFLEIPVSKRHLLGRSPPAQEIFWYDCSDWDNKINVETIIGPVQVVALAPEEVIPVDQKSEETLFVKLSWNKKDFAPLPP | [NH3+]CCCC[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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CC(=O)O)CCCNC(=N)N)CC(C)C)C(C)C)CCCC[NH+](C)C)CCCNC(=N)N)CC1=NC=NC1)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)C[NH3+])C | 9.6 | 5.017729 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH+](C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)C[NH3+])C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O | -0.954128 |
IVGGRRARPHAWPFMVSLQLAGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFEDGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ | CC([C@@H]([C@@H](C(C(F)(F)F)(F)F)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C | 0.02 | 7.69897 | CC(C)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)C(F)(F)F | 0.764759 |
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT | COc1ccc2c3c1O[C@@H]1[C@@]3(CC[N@H+](C2)C)C=C[C@@H](C1)O | 0.36 | 6.443697 | COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@@H+](C)C2 | -0.03997 |
PTVVGRIPVLDVRPVVQRGRRPAKAVTGESFEVSATVFREGHDAVGANVVLRDPRGRPGPWTPMRELAPGTDRWGATVTAGETGTWSYTVEAWGDPVTTWRHHARIKIPAGLDTDLVLEEGARLYERAAADVPGREDRRELLAAVDALRDESRPAASRLAAALTPQVDAVLARHPLRDLVTSSDPLPLLVERERALYGAWYEFFPRSEGTPHTPHGTFRTAARRLPAIAAMGFDVVYLPPIHPIGTTHRKGRNNTLSATGDDVGSPWAIGSPEGGHDSIHPALGTLDDFDHFVTEAGKLGLEIALDFALQCSPDHPWVHKHPEWFHHRPDGTIAHAENPPKKYQDIYPIAFDADPDGLATETVRILRHWMDHGVRIFRVDNPHTKPVAFWERVIADINGTDPDVIFLAEAFTRPAMMATLAQIGFQQSYTYFTWRNTKQELTEYLTELSGEAASYMRPNFFANTPDILHAYLQHGGRPAFEVRAVLAATLSPTWGIYSGYELCENTPLREGSEEYLDSEKYQLKPRDWTRAAREGTTIAPLVTRLNTIRRENPALRQLRDLHFHPTDKEEVIAYSKRQGSNTVLVVVNLDPRHTQEATVSLDMPQLGLDWHESVPVRDELTGETYHWGRANYVRLEPGRTPAHVCTVLR | OC[C@H]1[NH2+][C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)CO | 102 | 3.9914 | OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)[NH2+][C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -1.612086 |
DPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAPH | CC(c1ccc(cc1)/C=C\1/C(=C(c2c1cccc2)CCc1[nH]nnn1)C)C | 10 | 5 | CC1=C(CCc2nnn[nH]2)c2ccccc2/C1=C\c1ccc(C(C)C)cc1 | -0.965494 |
MVETEPVQGCRDFPPEAMRCRRHLFDVFHATAKTFGFEEYDAPVLESEELYIRKAGEEITEQMFNFITKGGHRVALRPEMTPSLARLLLGKGRSLLLPAKWYSIPQCWRYRREHYQWNMDIVGVKSVSAEVELVCAACWAMRSLGLSSKDVGIKVNSRKVLQTVVEQAGVTSDKFAPVCVIVDKMIPREEVEAQLAVLGLEPTVVDAITTTLSLKSIDEIAQRVGEEHEAVKELRQFFEQVEAYGYGDWVLFDASVVRGLAYYTGIVFEGFDREGKFRALCGGGRYDNLLTTYGSPTPIPCAGFGFGDCVIVELLQEKRLLPDIPHVVDDVVIPFDESMRPHALAVLRRLRDAGRSADIILDKKKVVQAFNYADRVGAVRAVLVAPEEWERGEVQVKMLRGFAVPLDRLV | CC(=O)Nc1cnc2c(c1)cccc2 | 2,000 | 2.69897 | CC(=O)Nc1cnc2ccccc2c1 | -2.440636 |
MIEKLAEIRKKIDEIDNKILKARWPWAEKLIAERNSLAKDVAEIKNQLGIPINDPEREKYIYDRIRKLCKEHNVDENIGIKIFQRLIEHNKALQKQYLEETLEH | O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(=O)O)C(=O)O | 7 | 5.154902 | O=C(O)[C@@H]1C[C@]2(C(=O)O)C=C[C@@H](O)[C@@H](C2)O1 | -0.866189 |
QSMSVKGRIYSILKQIGSGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIATVNYMPPEAIKDISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ | Cn1ncc(c1)c1cc2c(n1C(=O)OC(C)(C)C)cc(nc2)Nc1ccc(cc1Cl)C(=O)N(C)C | 0.006 | 8.221848 | CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3C(=O)OC(C)(C)C)c(Cl)c1 | 1.099965 |
VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRELTFRVVVGEHNLNQNNGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLAQSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYLPTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQYAVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN | O=C(Cn1c(ncc(c1=O)NS(=O)(=O)C)c1ccc(cc1)N)N[C@H]([C@@H](C(F)(F)F)O)C(C)C | 0.015 | 7.823909 | CC(C)[C@H](NC(=O)Cn1c(-c2ccc(N)cc2)ncc(NS(C)(=O)=O)c1=O)[C@H](O)C(F)(F)F | 0.844854 |
SSGLVPRGSHMTEGTIKTSKYEIIAIFREELRKRTEIEIFFNNTSIITQLTRVDFAEFHIQTHRKIPSGHKIRFLLHSDSGKIEFNAALTKHDNDKGIRYAFSLPECLQVVQRRRDPRFRLRHEHDFYCRGRHKNGENYLFDIKDISDGGCALMTKTPNLKFLSHNALLKNAVLMLAEYGEITIDLVVKNVIVITLDNANEESESYYQISCQFKFRHLDDQRRIEKILLDLILEA | 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]1n1cnc2c1nc(N)[nH]c2=O)O)O)n1cnc2c1nc(N)[nH]c2=O | 0.24 | 6.619789 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@@H]4[C@@H](CO[P@](=O)(O)O[C@H]3[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]4O)c(=O)[nH]1 | 0.072919 |
HFRIGVAQCSDDSWRHKMNDEILREAMFYNGVSVEIRSAGDDNSKQAEDVHYFMDEGVDLLIISANEAAPMTPIVEEAYQKGIPVILVDRKILSDKYTAYIGADNYEIGRSVGNYIASSLKGKGNIVELTGLSGSTPAMERHQGFMAAISKFPDIKLIDKADAAWERGPAEIEMDSMLRRHPKIDAVYAHNDRIAPGAYQAAKMAGREKEMIFVGIDALPGKGNGLELVLDSVLDATFIYPTNGDKVLQLAMDILEKKPYPKETVMNTAVVDRTNAHVMQLQTTHISELDKKIETLNGRIG | OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(O)CO | 2 | 5.69897 | OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O | -0.517399 |
ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTVLEHHHHHH | COc1c(O)cc2c(c1CCC(C)C)[C@@H](O)c1c(O2)cc(c(c1O)CCC(C)C)O | 0.47 | 6.327902 | COc1c(O)cc2c(c1CCC(C)C)[C@@H](O)c1c(cc(O)c(CCC(C)C)c1O)O2 | -0.114204 |
MTVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQDQPDYLNAAVALETSLAPEELLNHTQRIELQQGRVRKAERWGPRTLDLDIMLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW | N=c1[nH]c(=S)c2c([nH]1)[nH]cn2 | 18 | 4.744728 | N=c1[nH]c(=S)c2nc[nH]c2[nH]1 | -1.129144 |
SPEEQLLFLYIIYTVGYALSFSALVIASAILLGFRHLHCTRNYIHLNLFASFILRALCVFFKDAALKWLSYQDSLACRLVFLLCQYCVAANYYWLLVEGVYLYTLLAFNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYSEQWIFRLYVAIGWGVPLLFVVPWGIVKYLYEDEGCWTRNSNMNYWLIIRLPILFACIVNFLIFVRVICIVVSKLKANLMCKTDIAFRLAKSTLTLIPLLCTHEVIFAFVMDRFIKLFTELSFTSFQGLMVAILYCFVNNEVQLEFRKSWERWRL | O=C(N(c1ccc(cc1)C1CCCCC1)Cc1ccc(cc1)C(=O)Nc1nnn[nH]1)Nc1cccc(c1)S(=O)(=O)C | 23.440001 | 4.630043 | CS(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2ccc(C3CCCCC3)cc2)c1 | -1.202666 |
VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRELTFRVVVGEHNLNQNNGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLAQSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYLPTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQYAVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN | C/C=C/1\NC(=O)[C@H]2NC(=O)[C@H](CCCNC(=O)Nc3c(C[C@H](N(C(=O)[C@@H](N4C(=O)[C@@H](NC1=O)CC[C@H]4O)Cc1ccccc1)C)C(=O)N[C@H](C(=O)O[C@@H]2C)C(C)C)cc(O)c(c3)O)NC(=O)C(C)C | 0.26 | 6.585027 | C/C=C1\NC(=O)[C@H]2NC(=O)[C@@H](NC(=O)C(C)C)CCCNC(=O)Nc3cc(O)c(O)cc3C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]2C)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O | 0.050633 |
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVA | O=C([C@H]1CN(CCN1S(=O)(=O)c1ccc(cc1)C(F)(F)F)c1sc2c(n1)nc(nc2)C1CC1)NCc1ccc(c(c1)F)OC(F)(F)F | 0.0178 | 7.74958 | O=C(NCc1ccc(OC(F)(F)F)c(F)c1)[C@H]1CN(c2nc3nc(C4CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1 | 0.797204 |
KKGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLEDCGYN | CC#Cc1cncc(c1)c1cccc(c1)[C@]1(NC(=N)C(=N1)C)C1CC1 | 0.079 | 7.102373 | CC#Cc1cncc(-c2cccc([C@]3(C4CC4)N=C(C)C(=N)N3)c2)c1 | 0.382293 |
AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS | [NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N)CC(C)C)[NH3+] | 4.2 | 5.376751 | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(N)=O | -0.723967 |
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQ | Oc1ccc2c(c1)ccc1c2[C@H]2C(=NC=C(C2=N1)C)Cl | 0.67 | 6.173925 | CC1=CN=C(Cl)[C@H]2C1=Nc1ccc3cc(O)ccc3c12 | -0.212915 |
ELQKSIGKKPEPTDEEWELIKTVTEAHVATNARKFLPEDIGQVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFE | OC(=O)Cc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)C(=O)NCCc1ccccc1)O | 0.00062 | 9.207608 | O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCc3ccccc3)c2)c(Br)c1 | 1.731915 |
AFSSEQFTTKLNTLEDSQESISSASKWLLLQYRDAPKVAEMWKEYMLRPSVNTRRKLLGLYLMNHVVQQAKGQKIIQFQDSFGKVAAEVLGRINQEFPRDLKKKLSRVVNILKERNIFSKQVVNDIERSLAAALEH | OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CO)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)CO)COP(=O)(O)O | 15 | 4.823909 | C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)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](CO)C(=O)O | -1.078382 |
SGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGA | N#Cc1ccc(cc1)c1cc(OCC2CC[NH2+]CC2)cnc1c1ccc(cc1)C | 0.029 | 7.537602 | Cc1ccc(-c2ncc(OCC3CC[NH2+]CC3)cc2-c2ccc(C#N)cc2)cc1 | 0.661309 |
SNVEPVGRLHIFSGAHGPEKDFPLHLGKNVVGRMPDCSVALPFPSISKQHAEIEILAWDKAPILRDCGSLNGTQILRPPKVLSPGVSHRLRDQELILFADLLCQYHRL | CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)[C@H](CC)C)C)CCC(=O)N)CC(=O)O)CCC(=O)O)[NH3+] | 40 | 4.39794 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])CCSC)[C@@H](C)OP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O | -1.351462 |
GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE | Cc1ccncc1c1cccc2c1nnc(c2N)C(=O)N | 0.1 | 7 | Cc1ccncc1-c1cccc2c(N)c(C(N)=O)nnc12 | 0.316664 |
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | CNC(=O)[C@@H]1Cc2ccc(cc2CN1C(=O)CCc1cccc(c1)C(=O)O)NS(=O)(=O)O | 2.5 | 5.60206 | CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1cccc(C(=O)O)c1 | -0.579526 |
SRAEDYEVLYTIGTRCQKIRRKSDGKILVWKELDYGSMTEAEKQMLVSEVNLLRELKHPNIVRYYDRIIDRTNTTLYIVMEYCEGGDLASVITKGTKERQYLDEEFVLRVMTQLTLALKECHRRSRDLKPANVFLDGKQNVKLGDFFVGTPYYMSPEQMNNEKSDIWSLGCLLYELCALMPPFTAFSQKELAGKIREGKFRRIPYRYSDELNEIITRMLNLKDYHRPSVEEILENPLILEHHHHHH | COc1c(OC)cc(cc1OC)c1cnc(c(n1)c1ccc(c(c1)OC)C(=O)O)N | 2.4 | 5.619789 | COc1cc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)ccc1C(=O)O | -0.56816 |
RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | COc1ccc(cc1CCC(=O)Nc1nccc(c1)c1c(nc(n1C)/N=N/c1ccc(cc1)F)c1ccc(cc1)F)OC | 0.0832 | 7.079877 | COc1ccc(OC)c(CCC(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nc(/N=N/c4ccc(F)cc4)n3C)ccn2)c1 | 0.367871 |
GSAPKYIEHFSKFSPSPLSMKQFLDFNACEKTSFTFLRQELPVRLANIMKEINLLPDRVLSTPSVQLVQSWYVQSLLDIMEFLDKDPEDHRTLSQFTDALVTIRNRHNDVVPTMAQGVLEYKDTYGDDPVSNQNIQYFLDRFYLSRISIRMLINQHTLIFDPKHIGSIDPNCNVSEVVKDAYDMAKLLCDKYYMASPDLEIQEINAANSKQPIHMVYVPSHLYHMLFELFKNAMRATVESHESSLILPPIKVMVALGEEDLSIKMSDRGGGVPLRKIERLFSYMYSTAPYGLPISRLYAKYFQGDLQLFSMEGFGTDAVIYLKALSTDSVERLPVY | CCNC(=O)CN(C(=O)c1ccc(cc1O)O)c1ccc(cc1)OC | 2.17 | 5.66354 | CCNC(=O)CN(C(=O)c1ccc(O)cc1O)c1ccc(OC)cc1 | -0.540112 |
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQARMG | C=CCOc1cccc2c1-c1n(C(C)C)c3c(c1C2=O)C(=O)CCC3 | 0.607 | 6.216811 | C=CCOc1cccc2c1-c1c(c3c(n1C(C)C)CCCC3=O)C2=O | -0.185422 |
LSRYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQEEKELLKRIQIDSSDFLSTEEKEFLKKLQIDIRDEEEKELLNRIQVDSSNPLSEKEKEFLKKLKLDIQPYDINQRLQDTGGLIDSPSINLDVRKQYKRDIQNIDALLHQSIGSTLYNKIYLYENMNINNLTATLGADLVDSTDNTKINRGIFNEFKKNFKYSISSNYMIVDINERPALDNERLKWRIQLSPDTRAGYLENGKLILQRNIGLEIKDVQIIKQSEKEYIRIDAKVVPKSKIDTKIQEAQLNINQEWNKALGLPKYTKLITFNVHNRYASNIVESAYLILNEWKNNIQSDLIKKVTNYLVDGNGRFVFTDITLPNIAEQYTHQDEIYEQVHSKGLYVPESRSILLHGPSKGVELRNDSEGFIHEFGHAVDDYAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLTSYGRTNEAEFFAEAFRLMHSTDHAERLKVQKNAPKTFQFINDQIKFIINSL | ONC(=O)[C@H](N(S(=O)(=O)c1ccc(c(c1)OC)F)CC(C)C)C(C)C | 267 | 3.573489 | COc1cc(S(=O)(=O)N(CC(C)C)[C@@H](C(=O)NO)C(C)C)ccc1F | -1.88 |
SNGLMAKRLRRELLNTYEQLGKSGLPFLDDIGKVDVKFGLSLQLLKSIEQRGMGFNSIGTFKAIVKLSWVDTILRWDPEPPFDFQKIEISPDEIWTPDIKLFNSVDLDMTLDRTTQAIVFSNGTVLWIPPAVLKVLCVSQDDVDSCHFQFGSWVYSVDEVDIHFMDDKAEVLLDFYQDSLEILENSAQRQEVVYPCCESAYVEMKYLLALRSE | O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H]([N@@H+]1C)CC(=O)c1ccccc1 | 0.00029 | 9.537602 | C[N@@H+]1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1 | 1.943467 |
GLVPRGSHMMEILRGSPALSAFRINKLLARFQAANLQVHNIYAEYVHFADLNAPLNDSEQAQLTRLLQYGPALSSHTPAGKLLLVTPRPGTISPWSSKATDIAHNCGLQQVDRLERGVAYYIEASTLTAEQWRQVAAELHDRMMETVFSSLTDAEKLFIHHQPAPVSSVDLLGEGRQALIDANLRLGLALAEDEIDYLQEAFTKLGRNPNDIELYMFAQANSEHCRHKIFNADWIIDGKPQPKSLFKMIKNTFETTPDYVLSAYKDNAAVMEGSAVGRYFADHNTGRYDFHQEPAHILMKVETHNHPTAISPWPGAATGSGGEIRDEGATGRGAKPKAGLVGFSVSNLRIPGFEQPWEEDFGKPERIVTALDIMTEGPLGGAAFNNEFGRPALTGYFRTYEEKVNSHNGEELRGYHKPIMLAGGIGNIRADHVQKGEIVVGAKLIVLGGPAMNIGFASVQRDNPEMERRCQEVIDRCWQLGDANPILFIHDVGAGGLSNAMPELVSDGGRGGKFELRDILSDEPGMSPLEIWCNESQERYVLAVAADQLPLFDELCKRERAPYAVIGDATEEQHLSLHDNHFDNQPIDLPLDVLLGKTPKMTRDVQTLKAKGDALNRADITIADAVKRVLHLPTVAEKTFLVTIGDRTVTGMVARDQMVGPWQVPVADCAVTTASLDSYYGEAMSIGERAPVALLDFAASARLAVGEALTNIAATQIGDIKRIKLSANWMAAAGHPGEDAGLYDAVKAVGEELCPQLGLTIPVGKDSMSMKTRWQEGNEQREMTSPLSLVISAFARVEDVRHTLTPQLSTEDNALLLIDLGKGHNALGATALAQVYRQLGDKPADVRDVAQLKGFYDAMQALVAARKLLAWHDRSDGGLLVTLAEMAFAGHCGVQVDIAALGDDHLAALFNEELGGVIQVRAEDRDAVEALLAQYGLADCVHYLGQALAGDRFVITANDQTVFSESRTTLRVWWAETTWQMQRLRDNPQCADQEHEAKANDTDPGLNVKLSFDINEDIAAPYIATGARPKVAVLREQGVNSHVEMAAAFHRAGFDAIDVHMSDLLGGRIGLGNFHALVACGGFSYGDVLGAGEGWAKSILFNHRVRDEFETFFHRPQTLALGVNGCQMMSNLRELIPGSELWPRFVRNHSDRFEARFSLVEVTQSPSLLLQGMVGSQMPIAVSHGEGRVEVRDDAHLAALESKGLVALRYVDNFGKVTETYPANPNGSPNGITAVTTENGRVTIMMPHPERVFRTVANSWHPENWGEDSPWMRIFRNARKQLG | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 11 | 4.958607 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.99203 |
LRVGNKYRLGRKIGSGSFGDIYLGANIASGEEVAIKLECVHIESKFYKMMQGGVGIPSIKWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFSTYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNML | Clc1cccc(c1)OCc1nn(c2c1c(N)ncn2)C1CCOCC1 | 0.032 | 7.49485 | Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1 | 0.633902 |
PTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLGPDQQRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMDVPALSRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWS | CCC(=O)Nc1cccc(c1)C1=NCN=C2C1=CC=N2 | 0.029 | 7.537602 | CCC(=O)Nc1cccc(C2=NCN=C3N=CC=C32)c1 | 0.661309 |
NNPAIKRIGNHITKSPEDKREYRGLELANGIKVLLISDPTTDKSSAALDVHIGSLSDPPNIAGLSHFLEHMLFLGTKKYPKENEYSQFLSEHAGSSNAFTSGEHTNYYFDVSHEHLEGALDRFAQFFLSPLFDESAKDREVNAVDSEHEKNVMNDAWRLFQLEKATGNPKHPFSKFGTGNKYTLETRPNQEGIDVRQELLKFHSAYYSSNLMAVVVLGRESLDDLTNLVVKLFSEVENKNVPLPEFPEHPFQEEHLKQLYKIVPIKDIRNLYVTFPIPDLQKYYKSNPGHYLGHLIGHEGPGSLLSELKSKGWVNTLVGGQKEGARGFMFFIINVDLTEEGLLHVEDIILHMFQYIQKLRAEGPQEWVFQELKDLNAVAFRFKDKERPRGYTSKIAGILHYYPLEEVLTAEYLLEEFRPDLIEMVLDKLRPENVRVAIVSKSFEGKTDRTEEWYGTQYKQEAIPDEVIKKWQNADLNGKFKLPTKNEFIPTNFEILPLEKEATPYPALIKDTAMSKLWFKQDDKFFLPKANLNFEFFSPFAYVDPLHSNMAYLYLELLKDSLNEYAYAAELAGLSYDLQNTIYGMYLSVKGYNDKQPILLKKIIEKMATFEIDEKRFEIIKEAYMRSLNNFRAEQPHQHAMYYLRLLMTEVAWTKDELKEALDDVTLPRLKAFIPQLLSRLHIEALLHGNITKQAALGIMQMVEDTLIEHAHTKPLLPSQLVRYREVQLPDRGWFVYQQRNEVHNNSGIEIYYQTDMQSTSENMFLELFAQIISEPAFNTLRTKEQLGYIVFSGPRRANGIQGLRFIIQSEKPPHYLESRVEAFLITMEKSIEDMTEEAFQKHIQALAIRRLDKPKKLSAESAKYWGEIISQQYNFDRDNTEVAYLKTLTKEDIIKFYKEMLAVDAPRRHKVSVHVLAREMDINLSQAPALPQPEVIQNMTEFKRGLPLFPLVKPH | COC(=O)[C@@H](NC(=O)C[N@H+](Cc1ccccc1)CC(=O)O)Cc1[nH]cnc1 | 2.9 | 5.537602 | COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@@H+](CC(=O)O)Cc1ccccc1 | -0.620849 |
RPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVHLHVLGGRQMHWPPG | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=N)[nH]c1=O)COP(=O)(O)O | 39.099998 | 4.407823 | N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -1.345126 |
GSMGFKVKLEKRRNAINTCLCIGLDPDEKDIENFMKNEKENNYNNIKKNLKEKYINNVSIKKDILLKAPDNIIREEKSEEFFYFFNHFCFYIINETNKYALTFKMNFAFYIPYGSVGIDVLKNVFDYLYELNIPTILDMKINDIGNTVKNYRKFIFEYLKSDSCTVNIYMGTNMLKDICYDEEKNKYYSAFVLVKTTNPDSAIFQKNLSLDNKQAYVIMAQEALNMSSYLNLEQNNEFIGFVVGANSYDEMNYIRTYFPNCYILSPGIGAQNGDLHKTLTNGYHKSYEKILINIGRAITKNPYPQKAAQMYYDQINAILKQNM | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O | 2 | 5.69897 | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.517399 |
KAAAIGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVALNPQNTVFDAKRLIGRKFGDPVVQSDMKHWPFQVINDGDKPKVQVSYKGDTKAFYPEEISSMVLTKMKEIAEAYLGYPVTNAVITVPAYFNDSQRQATKDAGVIAGLNVLRIINEPTAAAIAYGLDRTGKGERNVLIFDLGGGTFDVSILTIDDGIFEVKATAGDTHLGGEDFDNRLVNHFVEEFKRKHKKDISQNKRAVRRLRTACERAKRTLSSSTQASLEIDSLFEGIDFYTSITRARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDLVLVGGSTRIPKVQKLLQDFFNGRDLNKSINPDEAVAYGAAVQAAI | N#Cc1ccc(cc1)COC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(NCc2ccc(c(c2)Cl)Cl)nc2c1ncnc2N | 0.228 | 6.642065 | N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1 | 0.087199 |
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVGTLDYLPPEMIEGDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS | Cc1n[nH]c(c1)/N=c/1\[nH]n(c2ccccc2)c(=O)c2c1cccc2 | 0.031 | 7.508638 | Cc1cc(/N=c2\[nH]n(-c3ccccc3)c(=O)c3ccccc23)[nH]n1 | 0.642741 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)[NH3+])O)Cc1ccccc1)OCc1cncs1 | 3.2 | 5.49485 | CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 | -0.648256 |
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKNIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTS | [NH3+]CCNC(=O)c1cncc(c1)c1cnc(s1)Nc1nccc(c1)N1CCOCC1 | 0.00005 | 10.30103 | [NH3+]CCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1 | 2.432884 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | OC[C@@H](C(=O)N1CCC[C@H]1CNC(=O)CCCNC(=N)N)NS(=O)(=O)c1ccc2c(c1)cccc2 | 0.079 | 7.102373 | N=C(N)NCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1 | 0.382293 |
SLFMSCCGMAVLLGIAVLLSSNRKAINLRTVGGAFAIQFSLGAFILYVPWGQELLRGFSDAVSNVINYGNDGTSFLFGGLVSGKMFEVFGGGGFIFAFRVLPTLIFFSALISVLYYLGVMQWVIRILGGGLQKALGTSRAESMSAAANIFVGQTEAPLVVRPFVPKMTQSELFAVMCGGLASIAGGVLAGYASMGVKIEYLVAASFMAAPGGLLFAKLMMPETEKPQDKPANVIDAAAGGASAGLQLALNVGAMLIAFIGLIALINGMLGGIGGWFGMPELKLEMLLGWLFAPLAFLIGVPWNEATVAGEFIGLKTVANEFVAYSQFAPYLTEAAPVVLSEKTKAIISFALCGFANLSSIAILLGGLGSLAPKRRGDIARMGVKAVIAGTLSNLMAATIAGFFL | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)N | 1,530 | 2.815309 | NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 | -2.366053 |
AGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVTRWYRAPEIMLNTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGY | OC[C@@H](N1CCCn2c(C1=O)cc(c2)c1ccnc(n1)NC1CCOCC1)c1cccc(c1)Cl | 0.00001 | 11 | O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)cn2CCCN1[C@H](CO)c1cccc(Cl)c1 | 2.88098 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQ | O=C(Nc1n[nH]c(c1)C(C)(C)C)Nc1ccc(c(c1)COc1cccnc1)Cl | 0.35 | 6.455932 | CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2)n[nH]1 | -0.032127 |
SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CC(=C)C(=O)NC1=O | 21,000 | 1.677781 | C=C1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O | -3.095299 |
SLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAWQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPGFYGSSREAFTYERRPQSQAYIPKDEGDFYYGGAFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVP | OC[C@H]1O[C@H](O[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cc(c3ccccc3)c(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@H]1O)O)O | 3 | 5.522879 | O=c1[nH]c(=O)n([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)cc1-c1ccccc1 | -0.630287 |
SIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCP | OP(=O)(Oc1cccc2c1NCCC2)O | 300 | 3.522879 | O=P(O)(O)Oc1cccc2c1NCCC2 | -1.912445 |
Subsets and Splits
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Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.