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
|
|---|---|---|---|---|---|
FVEDWDLVQTLGEGAGEVQLAVNRVTEEAVAVKIVDMENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKK | N[C@H]1CCC[C@H](C1)c1nc2c(cnn2c(c1Br)N)c1cnn(c1)C | 0.005 | 8.30103 | Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCC[C@H](N)C4)nc23)cn1 | 1.150727 |
FVEDWDLVQTLGEGEVQLAVNRVTEEAVAVKIVDMNIKKEICINKMLNHENVVKFYGHRQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKK | Cc1nsc(c1)Nc1cc(nc2n1ncc2c1cnn(c1)C)[C@@H]1CCCNC1 | 0.009 | 8.045757 | Cc1cc(Nc2cc([C@@H]3CCCNC3)nc3c(-c4cnn(C)c4)cnn23)sn1 | 0.987077 |
APLRVYVQCNPLLDVSAHVSDEFLVKYGLERGTAILLSERQKGIFDDIEKMPNVRYVPGGSGLNVARVAQWMQQAYKGKFVTYVGCIADDRYGKVLKEAAEHEGIVMAVEHTTKAGSGACAVCITGKERTLVADLGAANHLSSEHMRSPAVVRAMDESRIFYFSGFTLTVDVNHVLQACRKAREVDGLFMINLSAPFIMQFFSAQLGEVLPYTDIIVANRHEAKEFANMMKWDTDCVEEIARRAVSEVPYTGTKGRVVVFTRDIESTVLATKDGVETVPVPQLDQDKVIDMNGAGDAFMGGFLSAYAVGKDLRRCCETGHYTAQEVIQRDPEKPSFSP | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(O[P@@](=O)(O[P@@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 29.4 | 4.531652 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | -1.265741 |
APLRVYVQCNPLLDVSAHVSDEFLVKYGLERGTAILLSERQKGIFDDIEKMPNVRYVPGGSGLNVARVAQWMQQAYKGKFVTYVGCIADDRYGKVLKEAAEHEGIVMAVEHTTKAGSGACAVCITGKERTLVADLGAANHLSSEHMRSPAVVRAMDESRIFYFSGFTLTVDVNHVLQACRKAREVDGLFMINLSAPFIMQFFSAQLGEVLPYTDIIVANRHEAKEFANMMKWDTDCVEEIARRAVSEVPYTGTKGRVVVFTRDIESTVLATKDGVETVPVPQLDQDKVIDMNGAGDAFMGGFLSAYAVGKDLRRCCETGHYTAQEVIQRDGCSFPEKPSFSP | O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(O[P@@](=O)(O[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 29.4 | 4.531652 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | -1.265741 |
LPALKLALEYIVPCMNKHGICVVDDFLGKETGQQIGDEVRALHDTGKFTDGQLVSQSKDIRGDKITWIEGKEPGCETIGLLMSSMDDLIRHCNGKLGSYKINGRTKAMVACYPGNGTGYVRHVDNPNGDGRCVTCIYYLNKDWDAKVSGGILRIFPEGKAQFADIEPKFDRLLFFWSDRRNPHEVQPAYATRYAITVWYFDADERARAKVKY | OC(=O)c1cnn(c1)c1[nH]c2c(n1)cc(c(c2)Cl)F | 0.079 | 7.102373 | O=C(O)c1cnn(-c2nc3cc(F)c(Cl)cc3[nH]2)c1 | 0.382293 |
PALKLALEYIVPCMNKHGICVVDDFLGKETGQQIGDEVRALHDTGKFTDGQDIRGDKITWIEGKEPGCETIGLLMSSMDDLIRHCNGKLGSYKINGRTKAMVACYPGNGTGYVRHVDNPRCVTCIYYLNKDWDAKVSGGILRIFPEGKAQFADIEPKFDRLLFFWSDRRNPHEVQPAYATRYAITVWYFD | OC(=O)CNC(=O)c1[nH]c2c(n1)cc(c(c2)Cl)Cl | 12.6 | 4.89963 | O=C(O)CNC(=O)c1nc2cc(Cl)c(Cl)cc2[nH]1 | -1.029839 |
TKLLNDEDQVVVNKAAVMVHQLSKKEASRHAIMRSPQMVSAIVRTMQNTNDVETARCTAGTLHNLSHHREGLLAIFKSGGIPALVKMLGSPVDSVLFYAITTLHNLLLHQEGAKMAVRLAGGLQKMVALLNKTNVKFLAITTDCLQILAYGNQESKLIILASGGPQALVNIMRTYTYEKLLWTTSRVLKVLSVCSSNKPAIVEAGGMQALGLHLTDPSQRLVQNCLWTLRNLSDAATKQEGMEGLLGTLVQLLGSDDINVVTCAAGILSNLTCNNYKNKMMVCQVGGIEALVRTVLRAGDREDITEPAICALRHLTSRHQEAEMAQNAVRLHYGLPVVVKLLHPPSHWPLIKATVGLIRNLALCPANHAPLREQGAIPRLVQLLVRAHQDTQREGVRMEEIVEGCTGALHILARDVHNRIVIRGLNTIPLFVQLLYSPIENIQRVAAGVLCELAQDKEAAEAIEAEGATAPLTELLHSRNEGVATYAAAVLFRMSE | NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN)CC(=O)O)CCC(=O)O)CC(C)C)CS)C)CC(=O)O)CCC(=O)O)CCSC)Cc1ccccc1)C=O | 0.023 | 7.638272 | CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)CN)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCCN | 0.725847 |
TKLLNDEDQVVVNKAAVMVHQLSKKEASRHAIMRSPQMVSAIVRTMQNTNDVETARCTAGTLHNLSHHREGLLAIFKSGGIPALVKMLGSPVDSVLFYAITTLHNLLLHQEGAKMAVRLAGGLQKMVALLNKTNVKFLAITTDCLQILAYGNQESKLIILASGGPQALVNIMRTYTYEKLLWTTSRVLKVLSVCSSNKPAIVEAGGMQALGLHLTDPSQRLVQNCLWTLRNLSDAATKQEGMEGLLGTLVQLLGSDDINVVTCAAGILSNLTCNNYKNKMMVCQVGGIEALVRTVLRAGDREDITEPAICALRHLTSRHQEAEMAQNAVRLHYGLPVVVKLLHPPSHWPLIKATVGLIRNLALCPANHAPLREQGAIPRLVQLLVRAHQDTQREGVRMEEIVEGCTGALHILARDVHNRIVIRGLNTIPLFVQLLYSPIENIQRVAAGVLCELAQDKEAAEAIEAEGATAPLTELLHSRNEGVATYAAAVLFRMSE | NCCCC[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](CCC(=O)O)C=O)CO)CCC(=O)O)CC(=O)N)C(C)C)CC(C)C)CO)CO)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N)C)CC(=O)O | 0.023 | 7.638272 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C=O)CCC(=O)O)C(C)C | 0.725847 |
VKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF | O=C([C@@H](CC1=c2ccccc2=NC1)N)N1CCN(C=C1)c1ncnc2c1[C@H](C)SC2 | 0.742 | 6.129596 | C[C@@H]1SCc2ncnc(N3C=CN(C(=O)[C@H](N)CC4=c5ccccc5=NC4)CC3)c21 | -0.241334 |
RVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITRPHFPQFDYSASS | O=C([C@@H](CC1=c2ccccc2=NC1)N)N1CCN(CC1)c1ncnc2c1[C@H](C)SC2 | 0.022 | 7.657578 | C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)CC4=c5ccccc5=NC4)CC3)c21 | 0.738223 |
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKD | OC1=CC=C2C(=c3c(C)c4C(=O)N=CCc4c(c3=N2)C)C1 | 0.86 | 6.065502 | Cc1c2c(c(C)c3c1=NC1=CC=C(O)CC=31)C(=O)N=CC2 | -0.282423 |
FSNEDIYDNIDPDTISFPPKIATTDLFLPLFFHFGSTRQFMDKLHEVISGDYEPSQAEKLVQDLCDETGIRKNFSTSILTCLSGDLMVFPRYFLNMFKDNVNPPPNVPGIWTHDDDESLKSNDQEQIRKLVKKHGTGRMEMRKRFFEK | NCCCC[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)N[C@@H](CC(=O)O)C=O)CC(C)C)[C@H](CC)C)[C@H](CC)C)CCC(=O)N)Cc1ccc(cc1)O)CCCCN)CCCCN)CCCCN)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)N)CCSC)CC(=O)O)Cc1ccccc1)C)CC(C)C)CO | 2.49 | 5.603801 | CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O | -0.57841 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | NC(=O)C[C@@H](C(=O)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2 | 0.00235 | 8.628932 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 1.360938 |
GSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSYTGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKELG | CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc2n1nccc2)C | 0.0086 | 8.065501 | Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 | 0.999734 |
GSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKELG | OCCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc(n1C)C(=O)N)C | 0.025067 | 7.600904 | Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C | 0.70189 |
ACGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKCVAFD | OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O | 220 | 3.657577 | O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | -1.826093 |
NEDMPVERILEAELAVEPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP | CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)[C@@H]2C)C[C@H]([C@H]2[C@@]1(C)C(=O)CC2)C | 7.7 | 5.113509 | CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3CCC(=O)[C@]31C)OC(=O)[C@@H]2C | -0.892725 |
DVTQQRDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLRR | O=C1COc2c(N1)c(O)ccc2[C@H](CNC(Cc1ccccc1C)(C)C)O | 0.000084 | 10.075721 | Cc1ccccc1CC(C)(C)NC[C@H](O)c1ccc(O)c2c1OCC(=O)N2 | 2.288444 |
VVIVGKISFCPKDVLGHGAEGTIVYRGMFDNRDVAVKRILPECFSFADREVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAHLGLEPITLLQQTTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMISDFGLCKKLVPGTEGWIAPEMLSEDNPTYTVDIFSAGCVFYYVISEGSHPFGKSLQRQANILLGACSLDCLHPEKHEDVIARELIEKMIAMDPQKRPSAKHVLKHPFFWSLEKQLQFFQDVSDRIEKESLDGPIVKQLERGGRAVVKMDWRENITVPLQTDLRKFRTYKGGSVRDLLRAMRNKKHHYRELPAEVRETLGTLPDDFVCYFTSRFPHLLAHTYRAMELCSHERLFQPYYFH | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 38 | 4.420217 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.337181 |
LILKGTKTVDLSKDELTEIIGQFDRVHIDLGTGDGRNIYKLAINDQNTFYIGIDPVKENLFDISKKIIKKPSKGGLSNVVFVIAAAESLPFELKNIADSISILFPWGTLLEYVIKPNRDILSNVADLAKKEAHFEFVTTYSDLSKAYFLSEQYKAELSNSGFRIDDVKELDNEYVKQFNSLWAKRLAFGRKRSFFRVSGHV | OC(=O)[C@H](/C=C/SC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N | 0.6 | 6.221849 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS/C=C/[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | -0.182192 |
LILKGTKTVDLSKDELTEIIGQFDRVHIDLGTGDGRNIYKLAINDQNTFYIGIDPVKENLFDISKKIIKKPSKGGLSNVVFVIAAAESLPFELKNIADSISILFPWGTLLEYVIKPNRDILSNVADLAKKEAHFEFVTTYKAYFLSEQYKAELSNSGFRIDDVKELDNEYVKQFNSLWAKRLAFGRKRSFFRVSGHV | C[S@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N | 20 | 4.69897 | C[S@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | -1.158478 |
MIKQRTLKRIVQATGVGLHTGKKVTLTLRPAPANTGVIYRRTDLNPPVDFPADAKSVRDTMLCTCLVNEHDVRISTVEHLNAALAGLGIDNIVIEVNAPEIPIMDGSAAPFVYLLLDAGIDELNCAKKFVRIKETVRVEDGDKWAEFKPYNGFSLDFTIDFNHPAIDSSNQRYAMNFSADAFMRQISRARTFGFMRDIEYLQSRGLCLGGSFDCAIVVDDYRVLNEDGLRFEDEFVRHKMLDAIGDLFMCGHNIIGAFTAYKSGHALNNKLLQAVLAKQEAWEYVTFQDDAELPLAFKAP | ONC(=O)[C@H]([C@H](O)C)NC(=O)c1ccc(cc1)C#CC#Cc1ccccc1 | 0.00018 | 9.744727 | C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2)cc1)C(=O)NO | 2.076251 |
MQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAEGGSAAVAQDHDSFEYHFHDTVAGGDWLCEQDVVDYFVHHCPTEMTQLELWGCPWSRRPDGSVNVRRFGGMKIERTWFAADKTGFHMLHTLFQTSLQFPQIQRFDEHFVLDILVDDGHVRGLVAMNMMEGTLVQIRANAVVMATGGAGRVYRYNTNGGIVTGDGMGMALSHGVPLRDMEFVQYHPTGLPGSGILMTEGCRGEGGILVNKNGYRYLQDYGMGPETPLGEPKNKYMELGPRDKVSQAFWHEWRKGNTISTPRGDVVYLDLRHLGEKKLHERLPFICELAKAYVGVDPVKEPIPVRPTAHYTMGGIETDQNCETRIKGLFAVGECSSVGLHGANRLGSNSLAELVVFGRLAGEQATERAATAGNGNEAAIEAQAAGVEQRLKDLVNQDGGENWAKIRDEMGLAMEEGCGIYRTPELMQKTIDKLAELQERFKRVRITDTSSVFNTDLLYTIELGHGLNVAECMAHSAMARKESRGAHQRLDEGCTERDDVNFLKHTLAFRDADGTTRLEYSDVKITTLPPA | OC(=O)C[C@H](C(=O)O)O | 0.3 | 6.522879 | O=C(O)C[C@@H](O)C(=O)O | 0.010792 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | CCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(-n3c1nnc3C)ccc(c2)OC | 0.0505 | 7.296709 | CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21 | 0.506878 |
RPTFYRQELNKTIWEVPERYQNLSPVGSGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | CN(CCN1CCN(CCC1=O)C(=O)c1cc(sc1NC(=O)Nc1cccc(c1Cl)Cl)C(C)(C)C)C | 0.022 | 7.657578 | CN(C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O | 0.738223 |
KALNFGIISTESQQNLKPQWTPFLQDMEKKLGVKVNAFFAPDYAGIIQGMRFNKVDIAWYGNLSAMEAVDRANGQVFAQTVAADGSPGYWSVLIVNKDSPINNLNDLLAKRKDLTFGNGDPNSTSGFLVPGYYVFAKNNISASDFKRTVNAGHETNALAVANKQVDVATNNTENLDKLKTSAPEKLKELKVIWKSPLIPGDPIVWRKNLSETTKDKIYDFFMNYGKTPEEKAVLERLGWAPFRASSDLQLVPIRQLALFKEMQSVKDNKGLNEQDKLAKTTAIQAQLDDLDRLNNALSAM | NCCP(=O)(O)O | 0.0199 | 7.701147 | NCCP(=O)(O)O | 0.766154 |
AFGRATHAVVRALPESLGQHALRSGEEVDVARAERQHQLYVGVLGSKLGLQVVELPADESLPDCVFVEDVAVVCEETALITRPGAPSRRKEVDMMKEALEKLQLNIVEMKDENATLDGGDVLFTGREFFVGLSKRTNQRGAEILADTFKDYAVSTVPVADGLHLKSFCSMAGPNLIAIGSSESAQKALKIMQQMSDHRYDKLTVPDDIAANCIYLNIPNKGHVLLHRTPEEYPESAKVYEKLKDHMLIPVSMSELEKVDGLLTCCSVLINKK | CCCC[C@H](NCCC[C@@H](C(=O)O)N)N | 7 | 5.154902 | CCCC[C@@H](N)NCCC[C@H](N)C(=O)O | -0.866189 |
WSWESYLEEQKAITAPVSLFQDSQAVTHNKNGFKLGMKLEGIDPQHPSMYFILTVAEVCGYRLRLHFDGYSECHDFWVNANSPDIHPAGWFEKTGHKLQPPKGYKEEEFSWSQYLRSTRAQAAPKHLFVSQSHSPPPLGFQVGMKLEAVDRMNPSLVCVASVTDVVDSRFLVHFDNWDDTYDYWCDPSSPYIHPVGWCQKQGKPLTPPQDYPDPDNFCWEKYLEETGASAVPTWAFKVRPPHSFLVNMKLEAVDRRNPALIRVASVEDVEDHRIKIHFDGWSHGYDFWIDADHPDIHPAGWCSKTGHPLQPPL | Brc1cncc(c1)C(=O)N1CCC(CC1)N1CCCC1 | 5 | 5.30103 | O=C(c1cncc(Br)c1)N1CCC(N2CCCC2)CC1 | -0.77251 |
AAFGRATHAVVRALPESLGQHALRSAKGEEVDVARAERQHQLYVGVLGSKLGLQVVELPADESLPDCVFVEDVAVVCEETALITRPGAPSRRKEVDMMKEALEKLQLNIVEMKDENATLDGGDVLFTGREFFVGLSKRTNQRGAEILADTFKDYAVSTVPVADGLHLKSFCSMAGPNLIAIGSSESAQKALKIMQQMSDHRYDKLTVPDDIAANCIYLNIPNKGHVLLHRTPEEYPESAKVYEKLKDHMLIPVSMSELEKVDGLLTSCSVLINKK | CCCCC(=N)NCCC[C@@H](C(=O)O)N | 28 | 4.552842 | CCCCC(=N)NCCC[C@H](N)C(=O)O | -1.252157 |
GETLGEKWKKKLNQLSRKEFDLYKKSGITEVDRTEAKEGLKRGETTHHAVSRGSAKLQWFVERNMVIPEGRVIDLGCGRGGWSYYCAGLKKVTEVRGYTKGGPGHEEPVPMSTYGWNIVKLMSGKDVFYLPPEKCDTLLCDIGESSPSPTVEESRTIRVLKMVEPWLKNNQFCIKVLNPYMPTVIEHLERLQRKHGGMLVRNPLSRNSTHEMYWISNGTGNIVSSVNMVSRLLLNRFTMTHRRPTIEKDVDLGAGTR | OC(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1cccc(c1)Cl)N | 0.82 | 6.086186 | N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O | -0.269163 |
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVGTLDYLPPEMIEGDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS | CC1=NN=C(C1)Nc1nn(c2ccccc2)c(=O)c2c1cccc2 | 0.031 | 7.508638 | CC1=NN=C(Nc2nn(-c3ccccc3)c(=O)c3ccccc23)C1 | 0.642741 |
GPHSLRYFVTAVSRPGLGEPRYMEVGYVDDTEFVRFDSDAENPRYEPRARWMEQEGPEYWERETQKAKGNEQSFRVDLRTLLGYYNQSKGGSHTIQVISGCEVGSDGRLLRGYQQYAYDGCDYIALNEDLKTWTAADMAALITKHKWEQAGEAERLRAYLEGTCVEWLRRYLKNGNATLLRTDSPKAHVTHHSRPEDKVTLRCWALGFYPADITLTWQLNGEELIQDMELVETRPAGDGTFQKWASVVVPLGKEQYYTCHVYHQGLPEPLTLRWEPP | NCCCC[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](CO)N)CCC(=O)O | 10 | 5 | CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC | -0.965494 |
VEDWDLVQTLGEGAGEVQLAVNRVTEEAVAVKIVDMNIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKK | Clc1ccc(cc1)c1cc2c(s1)c(cnc2N[C@H]1CCCNC1)C(=O)N | 0.003 | 8.522879 | NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(Cl)cc3)sc12 | 1.292949 |
VPFVEDWDLVQTLGEGGEVQLAVNRVTEEAVAVKIVDMNIKKEICINKMLNHENVVKFYGHRIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKK | NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)c1ccc(cc1)Cl | 0.004667 | 8.330994 | NC(=O)Nc1sc(-c2ccc(Cl)cc2)cc1C(=O)N[C@H]1CCCNC1 | 1.169936 |
MGPHSLRYFVTAVSRPGLGEPRYMEVGYVDDTEFVRFDSDAENPRYEPRARWMEQEGPEYWERETQKAKGNEQSFRVDLRTLLGYYNQSKGGSHTIQVISGCEVGSDGRLLRGYQQYAYDGCDYIALNEDLKTWTAADMAALITKHKWEQAGEAERLRAYLEGTCVEWLRRYLKNGNATLLRTDSPKAHVTHHSRPEDKVTLRCWALGFYPADITLTWQLNGEELIQDMELVETRPAGDGTFQKWASVVVPLGKEQYYTCHVYHQGLPEPLTLRWEPPP | NCCCC[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)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](CC)C)NC(=O)[C@H](CCC(=O)O)N)CC(=O)N)Cc1ccccc1)CCC(=O)O | 20 | 4.69897 | CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC | -1.158478 |
ASAWPEEKNYHQPAILNSSALRQIAEGTSISEMWQNDLQPLLIERYPGSPGSYAARQHIMQRIQRLQADWVLEIDTFLSQTPYGYRSFSNIISTLNPTAKRHLVLACHYDSKYFSHWNNRVFVGATDSAVPCAMMLELARALDKKLLSLKPDLSLQLIFFDGEEAFLHWSPQDSLYGSRHLAAKMASTPHPPGARGTSQLHGMDLLVLLDLIGAPNPTFPNFFPNSARWFERLQAIEHELHELGLLKDHSLEGRYFQNYSYGGVIQDDHIPFLRRGVPVLHLIPSPFPEVWHTMDDNEENLDESTIDNLNKILQVFVLEYLHL | COc1cc(ccc1OC)NC(=S)NCCCn1cncc1 | 0.06 | 7.221849 | COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC | 0.458886 |
MRVLLIHSDYIEYEVKDKALKNPEPISEDMKRGRMEEVLVAFISVEKVDEKNPEEVSLKAIEEISKVAEQVKAENVFVYPFAHLSSELAKPSVAMDILNRVYQGLKERGFNVGKAPFGYYKAFKISCKGHPLAELSRTIVPEE | OC[C@@H](C(=O)N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)N | 3.4 | 5.468521 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)CO)[C@H]1O | -0.665135 |
MRVLLIHSDYIEYEVKDKALKNPEPISEDMKRGRMEEVLVAFISVEKVDEKNPEEVSLKAIEEISKVAEQVKAENVFVYPFAHLSSELAKPSVAMDILNRVYQGLKERGFNVGKAPFGYYKAFKISCKGHPLAELSRTIVPEEAR | OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)[C@H]([C@H](O)C)N)O)n1cnc2c1ncnc2N | 36.200001 | 4.441291 | C[C@@H](O)[C@H](N)C(=O)N[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O | -1.32367 |
MRVLLIHSDYIEYEVKDKALKNPEPISEDMKRGRMEEVLVAFISVEKVDEKNPEEVSLKAIEEISKVAEQVKAENVFVYPFAHLSSELAKPSVAMDILNRVYQGLKERGFNVGKAPFGYYKAFKISCKGHPLAELSRTIVPEEARV | OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)CN)O)n1cnc2c1ncnc2N | 33.25 | 4.478209 | NCC(=O)N[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O | -1.300004 |
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGEC | OC(=O)[C@@H]1NCc2c(C1)c(=O)[nH]o2 | 0.547 | 6.262012 | O=C(O)[C@H]1Cc2c(o[nH]c2=O)CN1 | -0.156444 |
SESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLK | NCCNC(=O)c1ccnc(c1)c1nccc(c1)C(=O)O | 0.18 | 6.744728 | NCCNC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1 | 0.153014 |
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVK | Clc1cccc(c1)Nc1nc2cc(ccc2c2c1ccnc2)C(=O)O | 0.000611 | 9.213604 | O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 | 1.735758 |
SCPTHADSLNNLANIKREQGNIEEAVRLYRKALEVFPEFAAAHSNLASVLQQQGKLQEALMHYKEAIRISPTFADAYSNMGNTLKEMQDVQGALQCYTRAIQINPAFADAHSNLASIHKDSGNIPEAIASYRTALKLKPDFPDAYCNLAHCLQIVCDWTDYDERMKKLVSIVADQLEKNRLPSVHPHHSMLYPLSHGFRKAIAERHGNLCLDKINVLHKPPYEHPKDLKLSDGRLRVGYVSSDFGNHPTSHLMQSIPGMHNPDKFEVFCYALSPDDGTNFRVKVMAEANHFIDLSQIPCNGKAADRIHQDGIHILVNMNGYTKGARNELFALRPAPIQAMWLGYPGTSGALFMDYIITDQETSPAEVAEQYSEKLAYMPHTFFIGDHANMFPHLKKKAVIDFKIYDNRIVLNGIDLKAFLDSLPDVKIVKMKCALNMPVIPMNTIAEAVIEMINRGQIQITINGFSISNGLATTQINNKAATGEEVPRTIIVTTRSQYGLPEDAIVYCNFNQLYKIDPSTLQMWANILKRVPNSVLWLLRFPAVGEPNIQQYAQNMGLPQNRIIFSPVAPKEEHVRRGQLADVCLDTPLCNGHTTGMDVLWAGTPMVTMPGETLASRVAASQLTCLGCLELIAKNRQEYEDIAVKLGTDLEYLKKVRGKVWKQRISSPLFNTKQYTMELERLYLQMWEHYAAGNKPDHMIK | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O | 1.8 | 5.744728 | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.488065 |
MLEGKVKWFNSEKGFGFIEVEGQDDVFVHFSAIQGEGFKTLEEGQAVSFEIVEGNRGPQAANVTKE | OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O)O)n1ccc(=O)[nH]c1=O)O)O)n1ccc(=O)[nH]c1=O)O)O)n1ccc(nc1=O)N)O)O)n1ccc(=O)[nH]c1=O | 0.159 | 6.798603 | Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[C@@H]3[C@@H](CO)O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]3O)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1 | 0.187552 |
MLEGKVKWFNSEKGFGFIEVEGQDDVFVHFSAIQGEGFKTLEEGQAVSFEIVEGNRGPQAANVTKE | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O | 0.336 | 6.473661 | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.020761 |
ANPCCSNPCQNRGECMSTGFDQYKCDCTRTGFYGENCTTPEFLTRIKLLLKPTPNTVHYILTHFKGVWNIVNNIPFLRSLIMKYVLTSRSYLIDSPPTYNVHYGYKSWEAFSNLSYYTRALPPVADDCPTPMGVKGNKELPDSKEVLEKVLLRREFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPGFTRGLGHGVDLNHIYGETLDRQHKLRLFKDGKLKYQVIGGEVYPPTVKDTQVEMIYPPHIPENLQFAVGQEVFGLVPGLMMYATIWLREHQRVCDILKQEHPEWGDEQLFQTSKLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNQQFQYQNRIASEFNTLYHWHPLLPDTFNIEDQEYSFKQFLYNNSILLEHGLTQFVESFTRQIAGRVAGGRNVPIAVQAVAKASIDQSREMKYQSLNEYRKRFSLKPYTSFEELTGEKEMAAELKALYSDIDVMELYPALLVEKPRPDAIFGETMVELGAPFSLKGLMGNPICSPQYWKPSTFGGEVGFKIINTASIQSLICNNVKGCPFTSFNVQ | OC(=O)[C@H](c1ccc(c(c1)F)c1ccccc1)C | 4.23 | 5.37366 | C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1 | -0.725949 |
QYLLPEAKAQDSDKICVVIDLDETLVHSSFKPVNNADFIIPVEIDGVVHQVYVLKRPHVDEFLQRMGELFECVLFTASLAKYADPVADLLDKWGAFRARLFRESCVFHRGNYVKDLSRLGRDLRRVLILDNSPASYVFHPDNAVPVASWFDNMSDTELHDLLPFFEQLSRVDDVYSVLRQ | COCCCOc1ccnc(c1C)C[S@@](=O)c1nc2c([nH]1)cccc2 | 5 | 5.30103 | COCCCOc1ccnc(C[S@@](=O)c2nc3ccccc3[nH]2)c1C | -0.77251 |
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHS | CN1CCN(CC1)c1cc2n(Cc3ccc(cc3)S(=O)(=O)C)cc(c(=O)c2cc1F)C(=O)OCc1ccc(cc1)Cl | 0.016 | 7.79588 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2ccc(Cl)cc2)cn3Cc2ccc(S(C)(=O)=O)cc2)CC1 | 0.826886 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | O[C@H]1[C@H](Cc2ccc(c(c2)Br)O)CS(=O)(=O)C[C@@H]1NCc1cccc(c1)C1CC1 | 0.95 | 6.022276 | O=S1(=O)C[C@@H](Cc2ccc(O)c(Br)c2)[C@H](O)[C@@H](NCc2cccc(C3CC3)c2)C1 | -0.310134 |
GYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE | CN1CCN(CC1)c1ccc2c(c1)c(=O)n(nc2Nc1n[nH]c(c1)C)C(C)C | 0.1 | 7 | Cc1cc(Nc2nn(C(C)C)c(=O)c3cc(N4CCN(C)CC4)ccc23)n[nH]1 | 0.316664 |
TIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYGSLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMGCERDVPALCRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWSGSRG | O=C1CCN(CC1)c1ncc(c(n1)C1=C(C(=O)NC1=O)C1=c2ccccc2=NC1)C(F)(F)F | 0.027 | 7.568636 | O=C1CCN(c2ncc(C(F)(F)F)c(C3=C(C4=c5ccccc5=NC4)C(=O)NC3=O)n2)CC1 | 0.681205 |
FMKITISGTGYVGLSNGVLIAQNHEVVALDIVQAKVDMLNQKISPIVDKEIQEYLAEKPLNFRATTDKHDAYRNADYVIIATPTDYDPKTNYFNTSTVEAVIRDVTEINPNAVMIIKSTIPVGFTRDIKERLGIDNVIFSPEFLREGRALYDNLHPSRIVIGERSARAERFADLLKEGAIKQDIPTLFTDSTEAEAIKLFANTYLALRVAYFNELDSYAESQGLNSKQIIEGVCLDPRIGNHYNNPSFGYGGYCLPKDTKQLLANYESVPNNIIAAIVDANRTRKDFIADSILARKPKVVGVYRLIMKSGSDNFRASSIQGIMKRIKAKGIPVIIYEPVMQEDEFFNSRVVRDLNAFKQEADVIISNRMAEELADVADKVYTRDLFGND | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(O[C@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O | 283 | 3.548213 | O=C(O)[C@H]1O[C@H](O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -1.896204 |
FMKITISGTGYVGLSNGVLIAQNHEVVALDIVQAKVDMLNQKISPIVDKEIQEYLAEKPLNFRATTDKHDAYRNADYVIIATPTDYDPKTNYFNTSTVEAVIRDVTEINPNAVMIIKSTIPVGFTRDIKERLGIDNVIFSPEFLREGRALYDNLHPSRIVIGERSARAERFADLLKEGAIKQDIPTLFTDSTEAEAIKLFANTYLALRVAYFNELDSYAESQGLNSKQIIEGVCLDPRIGNHYNNPSFGYGGYCLPKDTKQLLANYESVPNNIIAAIVDANRTRKDFIADSILARKPKVVGVYRLIMKSGSDNFRASSIQGIMKRIKAKGIPVIIYEPVMQEDEFFNSRVVRDLNAFKQEADVIISNRMAEELADVADKVYTRDLFGND | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(O[C@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O | 283 | 3.548213 | O=C(O)[C@H]1O[C@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -1.896204 |
DHHAWHRLLDQALNQRRFELFFQPVVAAQDTQLVLHYKVLSRLLDEQGQTIPAGRFLPWLERFGWTARLDRLMLERVLEQMAGHEESLALNLSSATLADPQALNKVFEILRAHSNLGARLTLEIGEEQLPEQAVLEQLTRRLRELGFSLSLQRFGGRFSMIGNLARLGLAYLKIDGSYIRAIDQESDKRLFIEAIQRAAHSIDLPLIAERVETEGELSVIREMGLYGVQGQLFGEPKPWG | 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)nc2=O)O)O)n1cnc2c1[nH]c(N)nc2=O | 13.1 | 4.882729 | Nc1nc(=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)nc(N)[nH]c43)[C@@H]5O)c2[nH]1 | -1.040674 |
SIPHLILELLKCEPDEPQVQAKIMAYLQQEKLSTFGLMCKMADQTLFSIVEWARSSIFFRELKVDDQMKLLQNCWSELLILDHIYRQVVHGKEGSIFLVTGQQVDYSIIASQAGATLNNLMSHAQELVAKLRSLQFDQREFVCLKFLVLFSLDVKNLENFQLVEGVQEQVNAALLDYTMCNYPQQTEKFGQLLLRLPEIRAISMQAEEYLYYKHLNGDVPYNNLLIEMLHA | CCC/C(=C\CCC)/C1=C(c2ccccc2)[C@]2([C@@H](C1)CCC2)Nc1ccccc1 | 0.43 | 6.366531 | CCC/C=C(\CCC)C1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1 | -0.089439 |
QAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQALVQQGSAFADRPSFASFRVVSGGRSMAFGHYSEHWKVQRRAAHSMMRNFFTRQPRSRQVLEGHVLSEARELVALLVRGSADGAFLDPRPLTVVAVANVMSAVCFGCRYSHDDPEFRELLSHNEEFGRTVGAGSLVDVMPWLQYFPNPVRTVFREFEQLNRNFSNFILDKFLRHCESLRPGAAPRDMMDAFILSAEKKAAGDGARLDLENVPATITDIFGASQDTLSTALQWLLLLFTRYPDVQTRVQAELDQVVGRDRLPCMGDQPNLPYVLAFLYEAMRFSSFVPVTIPHATTANTSVLGYHIPKDTVVFVNQWSVNHDPLKWPNPENFDPARFLDKDGLINKDLTSRVMIFSVGKRRCIGEELSKMQLFLFISILAHQCDFRANPNEPAKMNFSYGLTIKPKSFKVNVTLRESMELLD | O=c1cc(oc2c1ccc1c2cccc1)c1ccccc1 | 0.005 | 8.30103 | O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 | 1.150727 |
LKDKILGVAKELFIKNGYNATTTGEIVKLSESSKGNLYYHFKTKENLFLEILNIEESKWQEQWKSEQIKAKTNREKFYLYNELSLTTQYYYPLQNAIIEFYTEYYKTNSINEKMNKLENKYIDAYHVIFKEGNLNGEWSINDVNAVSKIAANAVNGIVTFTHEQNINERIKLMNKFSQIFLNGLS | CCN1[C@@H]2C=C(N)C=CC2=c2c(=C1c1ccccc1)cc(cc2)N | 1.18 | 5.928118 | CCN1C(c2ccccc2)=c2cc(N)ccc2=C2C=CC(N)=C[C@H]21 | -0.370497 |
IVEGQDAEVGLSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTVDDLLVRIGKVEKISMLDKIYIHPRYNWKENLDRDIALLKLKRPIELSDYIHPVCLPDKQTAAKLLHAGFKGRVTGWGNRREQPSVLQVVNLPLVERPVCKASTRIRITDNMFCAGYKPGEGKRGDACEGDSGGPFVMKSPYNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDR | OS(OC[C@@]1(O[C@H]2O[C@H](COS(O)(O)O)[C@H]([C@@H]([C@H]2OS(O)(O)O)OS(O)(O)O)OS(O)(O)O)O[C@@H]([C@H]([C@@H]1OS(O)(O)O)OS(O)(O)O)COS(O)(O)O)(O)O | 4 | 5.39794 | OS(O)(O)OC[C@H]1O[C@H](O[C@]2(COS(O)(O)O)O[C@H](COS(O)(O)O)[C@@H](OS(O)(O)O)[C@@H]2OS(O)(O)O)[C@H](OS(O)(O)O)[C@@H](OS(O)(O)O)[C@@H]1OS(O)(O)O | -0.710383 |
MTNIQTQLDNLRKTLRQYEYEYHVLDNPSVPDSEYDRLFHQLKALELEHPEFLTSDSPTQRVGAKPLSGFSQIRHEIPMLSLDNAFSDAEFNAFVKRIEDRLILLPKPLTFCCEPKLDGLAVSILYVNGELTQAATRGDGTTGEDITANIRTIRNVPLQLLTDNPPARLEVRGEVFMPHAGFERLNKYALEHNEKTFANPRNAAAGSLRQLDPNITSKRPLVLNAYGIGIAEGVDLPTTHYARLQWLKSIGIPVNPEIRLCNGADEVLGFYRDIQNKRSSLGYDIDGTVLKINDIALQNELGFISKAPRWAIAYKFPA | CCCCSC1=N[C@H](N)c2c(N1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO | 0.11 | 6.958607 | CCCCSC1=N[C@H](N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1 | 0.290128 |
MEIVEYPDPILRAKNKRIDIFDENLKNLVDAMFDVMYKTDGIGLSAPQVGLNVQLMVFNPAGEPGEGKEIVLVNPKIKKYSDKLVPFDEGCLSFPGIYAEVVRPQSVKIDARDITGERFSISLSRLPARIFQHEYDHLEGVLFFDRMTDQVLDSIREELEALEKKYEEKTGLPSPERVEAR | OCN(C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O | 0.4 | 6.39794 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CN(O)CO | -0.069304 |
MELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLN | OC[C@@H](Cn1cnc2c(c1=O)c(Nc1ccc(cc1F)I)c(c(=O)n2C)F)O | 0.0032 | 8.49485 | Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21 | 1.274981 |
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPK | ON[C@H]1C=Cc2c1ccc(c2)Nc1c(oc2c1ccnc2)C(=O)OC | 0.002 | 8.69897 | COC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)C=C[C@@H]2NO | 1.405838 |
TIKIGAQSMTESEIVANMIAQLIEHDTDLNTALVKNLGSNYVQHQAMLGGDIDISATRYSGTDLTSTLGKEAEKDPKKALNIVQNEFQKRFSYKWFDSYGFDNTYAFTVTKKFAEKEHINTVSDLKKNASQYKLGVDNAWLKRKGDGYKGFVSTYGFEFGTTYPMQIGLVYDAVKNGKMDAVLAYSTDGRIKAYDLKILKDDKRFFPPYDCSPVIPEKVLKEHPELEGVINKLIGQIDTETMQELNYEVDGKLKEPSVVAKEFLEKHHYFD | OC(=O)[C@@H]1CCN=C(N1)C | 1,500 | 2.823909 | CC1=NCC[C@@H](C(=O)O)N1 | -2.36054 |
AIHRTQLWFHGRISREESQRLIGQQGLVDGLFLVRESQRPQGFVLSLCHLQKVKHYLILPSEEEGRLYFSMDDGQTRFTDLLQLVEFHQLNRGILPCLLRHCCT | O=C[C@@H]1CSC[C@@H](O)N[C@@H](CC2=CN=C3C2=CC=CC3)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)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)N2[C@H](C(=O)N1)CCC2)Cc1ccccc1)[C@H](O)C)CC(=O)N)CC(=O)O)Cc1ccc(cc1)O | 35 | 4.455932 | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC2=CN=C3CC=CC=C23)N[C@H](O)CSC[C@@H](C=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | -1.314284 |
LWFHGRISREESQRLIGQQGLVDGLFLVRESQRNPQGFVLSLCHLQKVKHYLILPSEEERLYFSMDDGQTRFTDLLQLVEFHQLNRGILPCLLRHCC | O=C[C@@H]1CSC[C@@H](O)N[C@@H](CC2=c3ccccc3=NC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)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)N2[C@H](C(=O)N1)CCC2)Cc1ccccc1)[C@H](O)C)CC(=O)N)CC(=O)O)Cc1ccc(cc1)O | 35 | 4.455932 | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC2=c3ccccc3=NC2)N[C@H](O)CSC[C@@H](C=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | -1.314284 |
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEEVSLWDCDRKFRVKIRGIDIPVLLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCVQLLYYVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNYCHPIALPRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHILGNYERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLG | CC1=N[C@@H](N)c2c(N1)c(ccc2)C(=O)NC1=NN=CC1 | 0.026 | 7.585027 | CC1=N[C@@H](N)c2cccc(C(=O)NC3=NN=CC3)c2N1 | 0.691712 |
MIKQRTLKRIVQATGVGLHTGKKVTLTLRPAPANTGVIYRRTDLNPPVDFPADAKSVRDTMLCTCLVNEHDVRISTVEHLNAALAGLGIDNIVIEVNAPEIPIMDGSAAPFVYLLLDAGIDELNCAKKFVRIKETVRVEDGDKWAEFKPYNGFSLDFTIDFNHPAIDSSNQRYAMNFSADAFMRQISRARTFGFMRDIEYLQSRGLCLGGSFDCAIVVDDYRVLNEDGLRFEDEFVRHKMLDAIGDLFMCGHNIIGAFTAYKSGHALNNKLLQAVLAKQEAWEYVTFQDDAELPLAFKAP | ONC(=O)[C@H]([C@H](O)C)NC(=O)c1ccc(cc1)C#CC#Cc1ccc(cc1)N | 0.000067 | 10.173925 | C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO | 2.3514 |
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPK | CCOC(=O)c1sc2c(c1N[C@@H]1C=CC3=C(C=CC3=C1)NO)ccnc2 | 0.003 | 8.522879 | CCOC(=O)c1sc2cnccc2c1N[C@@H]1C=CC2=C(NO)C=CC2=C1 | 1.292949 |
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPK | N1CCC(CC1)n1cc(c(n1)c1ccncc1)c1ccc2c(c1)C=C1C2=NN=C1 | 0.003 | 8.522879 | C1=NN=C2C1=Cc1cc(-c3cn(C4CCNCC4)nc3-c3ccncc3)ccc12 | 1.292949 |
MKRRRCGVCEVCQQPECGKCKACKDMVKFGGTGRSKQACLKRRCPNLAVKEADDDEEADDDVSEMPSPKKLHQGKKKKQNKDRISWLGQPMKIEENRTYYQKVSIDEEMLEVGDCVSVIPDDSSKPLYLARVTALWEDKNGQMMFHAHWFCAGTDTVLGATSDPLELFLVGECENMQLSYIHSKVKVIYKAPSENWAMEGGKTYFFQLWYNQEYARFESPPKTQPTEDNKHKFCLSCIRLAELRQKEMPKVLEQIEEVDGRVYCSSITKNGVVYRLGDSVYLPPEAFTFNIKVASPVKRPKKDPVNETLYPEHYRKYSDYIKGSNLDAPEPYRIGRIKEIHCGKKKGKVNEADIKLRLYKFYRPENTHRSYNGSYHTDINMLYWSDEEAVVNFSDVQGRCTVEYGEDLLESIQDYSQGGPDRFYFLEAYNSKTKNFEDPPNHARSPGNKGKGLPKLRTLDVFSGCGGLSEGFHQAGISETLWAIEMWDPAAQAFRLNNPGTTVFTEDCNVLLKLVMAGEVTNSLGQRLPQKGDVEMLCGGPPCQGFSGMNRFNSRTYSKFKNSLVVSFLSYCDYYRPRFFLLENVRNFVSYRRSMVLKLTLRCLVRMGYQCTFGVLQAGQYGVAQTRRRAIILAAAPGEKLPLFPEPLHVFAPRACQLSVVVDDKKFVSNITRLSSGPFRTITVRDTMSDLPEIQNGASNSEIPYNGEPLSWFQRQLRGSHYQPILRDHICKDMSPLVAARMRHIPLFPGSDWRDLPNIQVRLGDGVIAHKLQYTFHDVKNGYSSTGALRGVCSCAEGKACDPESRQFSTLIPWCLPHTGNRHNHWAGLYGRLEWDGFFSTTVTNPEPMGKQGRVLHPEQHRVVSVRECARSQGFPDSYRFFGNILDRHRQVGNAVPPPLAKAIGLEIKLCLLS | OC(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N | 0.8 | 6.09691 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | -0.262288 |
IGLKAVVGEKIMHDVIKKVKKKGEWKVLVVDQLSMRMLSSCCKMTDIMTEGITIVEDINKRREPLPSLEAVYLITPSEKSVHSLISDFKDPPTAKYRAAHVFFTDSCPDALFNELVKSRAAKVIKTLTEINIAFLPYESQVYSLDSADSFQSFYSPHKAQMKNPILERLAEQIATLCATLKEYPAVRYRGEYKDNALLAQLIQDKLDAYKADDPTMGEGPDKARSQLLILDRGFDPSSPVLHELTFQAMSYDLLPIENDVYKYETVKEVLLDEDDDLWIALRHKHIAEVSQEVTRSLKDFSSSKRTTMRDLSQMLKKMPQYQKELSKYSTHLHLAEDCMKHYQGTVDKLCRVEQDLAMGTDAEGEKIKDPMRAIVPILLDANVSTYDKIRIILLYIFLKNGITEENLNKLIQHAQIPPEDSEIITNMAHLGVPIVTYQLSRWTPIIKDIMEDTIEDKLDTKHYPYISTRSSASFSSGPRLIIFILGGVSLNEMRCAYEVTQANGKWEVLIGSTHILTPQKLLDTLKKLNKTDEE | 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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N)C=O)CCCN=C(N)N)CC(C)C)CCC(=O)O)CC1=NC=NC1)[C@H](O)C)CCCN=C(N)N)CC(=O)O)CCCN=C(N)N)N | 31 | 4.508638 | CSCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCC(N)=O)[C@@H](C)O | -1.280496 |
ERGLKSVVWRKIKTAVFDDCRKEGEWKIMLLDEFTTKLLSSCCKMTDLLEEGITVIENIYKNREPVRQMKALYFISPTPKSVDCFLRDFGSKSEKKYKAAYIYFTDFCPDSLFNKIKASCSKSIRRCKEINISFIPQESQVYTLDVPDAFYYCYSPDPSNASRKEVVMEAMAEQIVTVCATLDENPGVRYKSKPLDNASKLAQLVEKKLEDYYKIDEKGLIKGKTQSQLLIIDRGFDPVSTVLHELTFQAMAYDLLPIENDTYKYKTKEAVLEEDDDLWVRVRHRHIAVVLEEIALTQLMKKMPHFRKQISKQVVHLNLAEDCMNKFKLNIEKLCKTEQDLALGTDAEGQRVKDSMLVLLPVLLNKNHDNCDKIRAVLLYIFGINGTTEENLDRLIHNVKIEDDSDMIRNWSHLGVPIVPPSQQAKPLRKDRSAEETFQLSRWTPFIKDIMEDAIDNRLDSKEWPYCSRCGSGAVSARTNYLELDRKNGSRLIIFVIGGITYSEMRCAYEVSQAHKSCEVIIGSTHILTPRKLLDDIKMLNKSKD | O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCCN=C(N)N)CC(=O)O)CCCN=C(N)N)Cc1cnc[nH]1)CCC(=O)O)CC(C)C)CCCN=C(N)N)C | 18 | 4.744728 | CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C=O | -1.129144 |
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | NC(=O)C[C@@H](C(=O)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2 | 0.048 | 7.318759 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 0.521013 |
KQYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAP | O=C1N=C(N)N=C2[C@H]1N=CC(=N2)C(=O)O | 215 | 3.667562 | NC1=NC(=O)[C@@H]2N=CC(C(=O)O)=NC2=N1 | -1.819692 |
KQYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAP | O=C1N=C(N)N=C2[C@@H]1N=CC(=N2)C(=O)NCc1ccco1 | 380 | 3.420216 | NC1=NC(=O)[C@H]2N=CC(C(=O)NCc3ccco3)=NC2=N1 | -1.97826 |
SPEFMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | OS(c1cccc2c1c(ccc2)Nc1ccccc1)(O)O | 37 | 4.431798 | OS(O)(O)c1cccc2cccc(Nc3ccccc3)c12 | -1.329756 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | COc1cc2/C(=C/C3=NCN=C3)/C(=O)Nc2cc1 | 0.12 | 6.920819 | COc1ccc2c(c1)/C(=C/C1=NCN=C1)C(=O)N2 | 0.265902 |
QKDVTIKSDAPDTLLLEKHADYIASYGSDYEYCMSEYLRMSGVYWGLTVMDLMGQLHRMNKEEILVFIKSCQHECGGVSASIGHDPHLLYTLSAVQILTLYDSIHVINVDKVVAYVQSLQKEDGSFAGDIWGEIDTRFSFCAVATLALLGKLDAINVEKAIEFVLSCMNFDGGFGCRPGSESHAGQIYCCTGFLAITSQLHQVNSDLLGWWLCERQLPSGGLNGRPEKLPDVCYSWWVLASLKIIGRLHWIDREKLRSFILACQDEETGGFADRPGDMVDPFHTLFGIAGLSLLGEEQIKPVSPVFCMPEEVLQRVNVQPELVS | COc1ccc(cc1)S(=O)(=O)N1Cc2cc(ccc2N(C[C@H]1Cc1ccc(cc1)OC(=O)NCc1ccccc1)Cc1cncn1C)c1ccc(o1)C=O | 0.141 | 6.850781 | COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(C=O)o4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1 | 0.221003 |
GRSRLLEDFRNNRYPNLQLREIAGHIMEFSQDQHGSRFIQLKLERATPAERQLVFNEILQAAYQLMVDVFGNYVIQKFFEFGSLEQKLALAERIRGHVLSLALQMYGCRVIQKALEFIPSDQQNEMVRELDGHVLKCVKDQNGNHVVQKCIECVQPQSLQFIIDAFKGQVFALSTHPYGCRVIQRILEHCLPDQTLPILEELHQHTEQLVQDQYGNYVIQHVLEHGRPEDKSKIVAEIRGNVLVLSQHKFASNVVEKCVTHASRTERAVLIDEVCTMNDGPHSALYTMMKDQYANYVVQKMIDVAEPGQRKIVMHKIRPHIATLRKYTYGKHILAKLEKYY | OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)n1ccc(=O)[nH]c1=O)O)O)n1cnc2c1ncnc2N)O)O)n1ccc(=O)[nH]c1=O)O)O)n1cnc2c1ncnc2N)O)O)n1ccc(=O)[nH]c1=O)O)O)n1cnc2c1[nH]c(N)nc2=O)O)O)n1ccc(=O)[nH]c1=O | 0.0004 | 9.39794 | Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@@H]4[C@@H](CO)O[C@@H](n5ccc(=O)[nH]c5=O)[C@@H]4O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](O)[C@@H]4O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O[P@@](=O)(O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](O)[C@@H]4O[P@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O[P@@](=O)(O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](O)[C@@H]4O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH]1 | 1.853933 |
MRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF | N/C=C/NS(=O)(=O)c1ccc(c2c1cncc2)Cl | 66.099998 | 4.179799 | N/C=C/NS(=O)(=O)c1ccc(Cl)c2ccncc12 | -1.491308 |
KQPIQAQQLIELLKVHYGIDIHTAQFIQGGADTNAFAYQADSESKSYFIKLKYGYHDEINLSIIRLLHDSGIKEIIFPIHTLEAKLFQQLKHFKIIAYPFIHAPNGFTQNLTGKQWKQLGKVLRQIHETSVPISIQQQLRKEIYSPKWREIVRSFYNQIEFDNSDDKLTAAFKSFFNQNSAAIHRLVDTSEKLSKKIQPDLDKYVLCHSDIHAGNVLVGNEESIYIIDWDEPMLAPKERDLMFIGGGVGNVWNKPHEIQYFYEGYGEINVDKTILSYYRHERIVEDIAVYGQDLLSRNQNNQSRLESFKYFKEMFDPNNVVEIAFATEQ | NC/C=N\S(=O)(=O)c1ccc(c2c1cncc2)Cl | 159 | 3.798603 | NC/C=N\S(=O)(=O)c1ccc(Cl)c2ccncc12 | -1.735684 |
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQA | O=C1N=C(CC(=N1)c1ccccc1)c1ccc(c(c1)C)O | 0.0172 | 7.764472 | Cc1cc(C2=NC(=O)N=C(c3ccccc3)C2)ccc1O | 0.80675 |
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR | COCCCC[C@@](c1ccccc1c1ccccc1)([C@@H]1CCCN(C1)C(=O)[C@@H]1C[C@@H]([C@@H](C1)N)O)O | 0.037 | 7.431798 | COCCCC[C@@](O)(c1ccccc1-c1ccccc1)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H](O)[C@H](N)C2)C1 | 0.593481 |
PKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK | COc1ccc(cc1)C[C@H]([C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)O)N | 0.043 | 7.366531 | COc1ccc(C[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1 | 0.55164 |
PKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK | N[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)O)Cc1ccc(cc1)OCc1ccccc1 | 0.49 | 6.309804 | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)O | -0.125806 |
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR | CN[C@@H](C[C@H]1CCCOC1)CNC(=O)N1CCC[C@H](C1)[C@H](c1cccc(c1)Cl)OCCNC(=O)OC | 0.00047 | 9.327902 | CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1 | 1.809033 |
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR | CN[C@@H](C[C@H]1CCCOC1)/C=N/C(=O)N1CCC[C@H](C1)[C@H](c1cccc(c1)Cl)OCCNC(=O)OC | 0.00047 | 9.327902 | CN[C@H](/C=N/C(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1 | 1.809033 |
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVKSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPK | CC1=CN2c3c(=C1)c1C(=O)NC(=O)c1c1c3n([Ru]2c2ccccc2C(=O)O)c2=CC=CCc12.Cl | 0.37 | 6.431798 | CC1=CN2c3c(c4c(c5c6c(n(c35)[Ru]2c2ccccc2C(=O)O)=CC=CC6)C(=O)NC4=O)=C1.Cl | -0.047598 |
ADTQGYKWKQLLYNNVTPGSYNPDNMISTAFAYDAEGEKLFLAVPRKLPRVPYTLAEVDTKNSLGVKGKHSPLLNKFSGHKTGKELTSIYQPVIDDCRRLWVVDIGSVEYRSRGAKDYPSHRPAIVAYDLKQPNYPEVVRYYFPTRLVEKPTYFGGFAVDVANPKGDCSETFVYITNFLRGALFIYDHKKQDSWNVTHPTFKAERPTKFDYGGKEYEFKAGIFGITLGDRDSEGNRPAYYLAGSAIKVYSVNTKELKQKGGKLNPELLGNRGKYNDAIALAYDPKTKVIFFAEANTKQVSCWNTQKMPLRMKNTDVVYTSSRFVFGTDISVDSKGGLWFMSNGFPPIRKSEKFKYDFPRYRLMRIMDTQEAIAGTACDMN | NCCC1=C2CC(=CC=C2N=C1)O | 0.0043 | 8.366531 | NCCC1=C2CC(O)=CC=C2N=C1 | 1.192718 |
TVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHHHHH | O=C(NCc1ccccn1)CCc1ccc2c(c1)c(=O)c1cc(cnc1cc2)c1cnn(c1)C1CCNCC1 | 0.028 | 7.552842 | O=C(CCc1ccc2ccc3ncc(-c4cnn(C5CCNCC5)c4)cc3c(=O)c2c1)NCc1ccccn1 | 0.671079 |
SVYKVLLLGAPGVGKSALARIFGGVAGHTYDRSIVVDGEEASLMVYDIWEAMGDAYVIVYSVTDKGSFEKASELRVQLRRARQDDVPIILVGNKSDLVRSREVSVDEGRACAVVFDCKFIETSAALHHNVQALFEGVVRQIRLRR | O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(NP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(N)nc2=O | 1.574 | 5.802995 | Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 | -0.450711 |
MEVEKYDLTLDFDIQKRTFNGTETITADAGDIVLDAVGLQINWMKVNGRDTAFTYDGQTVRAPGDSQPQKIEISFAGKVSDSLSGIYYAGRENGMITTHFQATDARRMFPCVDHPAYKAVFAITVVIDKDYDAISNMPPKRIEVSERKVVEFQDTPRMSTYLLYVGIGKFRYEYEKYRDIDLILASLKDIRSKYPLDMARKSVEFYENYFGIPYALPKMHLISVPEFGAGAMENWGAITFREIYMDIAENSAVTVKRNSATVIAHEIAHQWFGDLVTMKWWNDLWLNESFATFMSYKTMDTLFPEWSFWGDFFVSRTSGALRSDSLKNTHPIEVDVRDPDEISQIFDEISYGKGASILRMIEDYAGYEEFRKGISKYLNDHKFGNAEGSDLWTAIEDVSGKPVKRVMEYWIKNPGYPVIKLKRNGRKITMYQTRFLLNGEEEGRWPVPVNIKKKDGVERILLEDEASIEADGLIKINADSAGFYRVLYDDATFSDVMGHYRDLSPLDRIGLVDDLFAFLLSGHIDPETYRQRIRNFFDDEDHNVITAIVGQMEYLRMLTHAFDDDARAFCRSRMQFLTGKQDENLKIALGRVSRLYVMVDESYAEEMSKLFKDFDSAEPEMRSSIATAYALVTGDLKGLLEKFRSVDRDEDRVRIISAFGKLKSNTDLSTVYGMVEKTEIKKQDMISFFSSALETLPGREFIFANLDRIIRLVIRYFTGNRTASRTVEMMIPVIGLDHPDAEDIVRNIGSKNISMGLAKGIEMLAVNRKLVERIRQTAVK | ONC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N)CCCCNC(=O)OCc1ccccc1 | 30 | 4.522879 | N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO | -1.271366 |
SRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFS | N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCS[C@@H]1C(=O)NCc1ccc(cc1)N[C@@H](C(=O)O)C(C)C | 0.01 | 8 | CC(C)[C@@H](Nc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O | 0.957743 |
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLSILWMAPEVIRMNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLP | O=C1CCc2c(N1)nccc2Oc1ccc2c(c1)C[C@H](CC2)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(N)(C)C | 0.0029 | 8.537602 | CC(C)(N)c1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1 | 1.302388 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | CCCN1C(=O)OC[C@@H]1Cc1cc(ccc1O)C[C@@H]1CS(=O)(=O)C[C@@H]([C@H]1O)NCc1cccc(c1)C(C)C | 0.15 | 6.823909 | CCCN1C(=O)OC[C@@H]1Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O | 0.203776 |
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRWE | CC[C@@H]([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)O)C(C)C)[C@H](O)C)CC(C)C)[C@H](CC)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)N)CC(C)C)C)C | 5.6 | 5.251812 | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC | -0.804063 |
KEVEQNSGPLSVPEGAIASLNCTYSDRGSQSFFWYRQYSGKSPELIMFIYSNGDKEDGRFTAQLNKASQYVSLLIRDSQPSDSATYLCAVNFGGGKLIFGQGTELSVKPNIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQSKDSDVYITDKCVLDMRSMDFKSNSAVAWSNKSDFACANAFNNSIIPEDTFFPS | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](O)C)CC(C)C)NC(=O)CNC(=O)[C@H]([C@H](CC)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)C)C)C | 40 | 4.39794 | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC | -1.351462 |
QLNQSPQSMFIQEGEDVSMNCTSSSIFNTWLWYKQDPGEGPVLLIALYKAGELTSNGRLTAQFGITRKDSFLNISASIPSDVGIYFCAGGTGNQFYFGTGTSLTVIPNIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQSKDSDVYITDKCVLDMRSMDFKSNSAVAWSNKSDFACANAFNNSIIPEDTFF | CC[C@@H]([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)O)C(C)C)[C@H](O)C)CC(C)C)[C@H](CC)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)N)CC(C)C)C)C | 29 | 4.537602 | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC | -1.261927 |
DPKIVNIGAVLSTKKHEQIFREAVNQANKRHFTRKIQLQATSVTHRPNAIQMALSVCEDLISSQVYAILVSHPPLTPTPISYTAGFYRIPVIGLTTRMSIYSDKSIHLSFLRTVPPYSHQALVWFEMMRLFNWNHVILIVSDDHEGRAAQKKLETLLEGPKADKVLQFEPGTKNLTALLLEAKELEARVIILSASEDDATAVYKSAAMLDMTGAGYVWLVGEREISGSALRYAPDGIIGLQLINGKNESAHISDAVAVVAQAIHELFEMENITDPPRGCVGNTNIWKTGPLFKRVLMSSKYPDGVTGRIEFNEDGDRKFAQYSIMNLQNRKLVQVGIFNGSYIIQNDRKIIWPGG | Oc1ccc(cc1)C(=O)[C@@H](N1CC[C@H](CC1)Cc1ccccc1)C | 0.165 | 6.782516 | C[C@@H](C(=O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 | 0.17724 |
DPKIVNIGAVLSTKKHEQIFREAVNQANKRHFTRKIQLQATSVTHRPNAIQMALSVCEDLISSQVYAILVSHPPLTPTPISYTAGFYRIPVIGLTTRMSIYSDKSIHLSFLRTVPPYSHQALVWFEMMRLFNWNHVILIVSDDHEGRAAQKKLETLLEGPKADKVLQFEPGTKNLTALLLEAKELEARVIILSASEDDATAVYKSAAMLDMTGAGYVWLVGEREISGSALRYAPDGIIGLQLINGKNESAHISDAVAVVAQAIHELFEMENITDPPRGCVGNTNIWKTGPLFKRVLMSSKYPDGVTGRIEFNEDGDRKFAQYSIMNLQNRKLVQVGIFNGSYIIQNDRKIIWPGG | C[C@H]([C@H](c1ccc(cc1)O)O)CN1CC[C@H](CC1)Cc1ccccc1 | 0.035 | 7.455932 | C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1 | 0.608952 |