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 |
|---|---|---|---|---|---|
SIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPA | O=C(c1c(Cl)cc(cc1Cl)Cl)N[C@H]1CC(=O)NC1=O | 9 | 5.045757 | O=C1C[C@H](NC(=O)c2c(Cl)cc(Cl)cc2Cl)C(=O)N1 | -0.93616 |
GNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSYKTEFDFSDYVKWKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGARPDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKFASKPASEFVKILDTFEKLKDLFTELQKKIYVI | CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@H](CC(=O)NC)N(C(=O)O1)Cc1ccc(c(c1)OC)O)[C@H](C=C2)C)C | 0.05 | 7.30103 | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)[C@H]21 | 0.509648 |
DILLTQSPVILSVSPGERVSFSCRASQSIGTNIHWYQQRTNGSPRLLIKYASESISGIPSRFSGSGSGTDFTLSINSVESEDIADYYCQQNNNWPTTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGA | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)CNC1=O)O2)CCC(=O)N)Cc1ccccc1)CC(=O)O)CC(C)C)[C@H](O)C | 5 | 5.30103 | CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2ON2C(=O)CNC(=O)[C@H](CCCC[NH3+])NC1=O | -0.77251 |
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFGYIQAVLDRNLAENISRVLYPFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA | OC[C@H]1[NH2+]C[C@H]([C@@H]1O)O | 0.4 | 6.39794 | OC[C@H]1[NH2+]C[C@@H](O)[C@@H]1O | -0.069304 |
GSLIGLMKDAFQPHHHHHHHLSPHPPGTVDKKMVEKCWKLMDKVVRLCQNPKLALKNSPPYILDLLPDTYQHLRTILSRYEGKMETLGENEYFRVFMENLMKKTKQTISLFKEGKERMYEENSQPRRNLTKLSLIFSHMLAELKGIFPSGLFQGDTFRITKADAAEFWRKAFGEKTIVPWKSFRQALHEVHPISSGLEAMALKSTIDLTCNDYISVFEFDIFTRLFQPWSSLLRNWNSLAVTHPGYMAFLTYDEVKARLQKFIHKPGSYIFRLSCTRLGQWAIGYVTADGNILQTIPHNKPLFQALIDGFREGFYLFPDGRNQNPDLTG | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CC(=O)N)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)[NH3+])CC(=O)O)Cc1ccc(cc1)OP(=O)(O)O)C | 0.61 | 6.21467 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O | -0.186794 |
ADSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLRVGNIMAVMATAMYLQMEHVVDTCRKFIKAS | C[N@@H+]1CC[N@H+](CC1)Cc1cn(c2c1ccc(c2)NC(=S)NCCC1=CN=C2C1=CC=CC2)CC(=O)N1CCOCC1 | 36 | 4.443697 | C[NH+]1CC[NH+](Cc2cn(CC(=O)N3CCOCC3)c3cc(NC(=S)NCCC4=CN=C5CC=CC=C45)ccc23)CC1 | -1.322128 |
DILLTQSPVILSVSPGERVSFSCRASQSIGTNIHWYQQRTNGSPRLLIKYASESISGIPSRFSGSGSGTDFTLSINSVESEDIADYYCQQNNNWPTTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRG | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)O)[NH3+])CCC(=O)N)CC1=NC=NC1)CC(=O)O)[C@H](O)C | 50 | 4.30103 | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | -1.413589 |
SFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNFLSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMKLLSKFEMIKFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLDKSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSQGGDGYYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEAKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPDLSSDIDTSNFDDLETFPIPKAFVGNQLPFVGFTYYSNRRY | O=C(c1ccccc1F)Nc1scc(n1)c1ccncc1 | 1.1 | 5.958607 | O=C(Nc1nc(-c2ccncc2)cs1)c1ccccc1F | -0.350951 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL | O=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(cc2)S(=O)(=O)N)/S1 | 27 | 4.568636 | NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)cc1 | -1.242032 |
GEFQRKLYKELVKNYNPDVIPTQRDRPVTVYFSLSLLQIMDVDEKNQVVDVVFWLQMSWTDHYLQWNVSEYPGVKQVSVPISSLWVPDLAAYNAISKPEVLTPQLALVNSSGHVQYLPSIRQRFSCDVSGVDTESGATCKLKFGSWTHHSRELDLQMQEADISGYIPYSRFELVGVTQKRSERFYECCKEPYPDVTFTVTFRKKG | O=C1NC[C@@H](C1)CCc1ccccc1 | 34 | 4.468521 | O=C1C[C@@H](CCc2ccccc2)CN1 | -1.306214 |
VEDWDLVQTLGGEVQLAVNRVTEEAVAVKIVDENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPL | C1C=CC2=NC=C(C2=C1)c1cnc2n1cc(nc2)C1=CN=NC1 | 6.5 | 5.187087 | C1=CC2=NC=C(c3cnc4cnc(C5=CN=NC5)cn34)C2=CC1 | -0.845557 |
GPAFEFAVAMMKRNSSTVKTEYGEFTMLGIYDRWAVLPRHAKPGPTILMNDQEVGVLDAKELVDKDGTNLELTLLKLNRNEKFRDIRGFLAKEEVEVNEAVLAINTSKFPNMYIPVGQVTEYGFLNLGGTPTKRMLMYNFPTRAGQCGGVLMSTGKVLGIHVGGNGHQGFSAALLKHYFN | CC(C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CCC(=O)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CNC(=O)C(C)(C)C)C | 0.8 | 6.09691 | CC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1 | -0.262288 |
RAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARN | CCc1cc(nn1c1ccc(cc1)NC(=O)c1cccnc1)c1cccnc1 | 0.041 | 7.387216 | CCc1cc(-c2cccnc2)nn1-c1ccc(NC(=O)c2cccnc2)cc1 | 0.5649 |
TKPHVNVGTIGHVDHGKTTLTAAITTVLAKTYGGAARAFDQIDNAPEEKARGITINTSHVEYDTPTRHYAHVDCPGHADYVKNMITGAAQMDGAILVVAATDGPMPQTREHILLGRQVGVPYIIVFLNKCDMVDDEELLELVEMEVRELLSQYDFPGDDTPIVRGSALKALEGDAEWEAKILELAGFLDSYIPEPERAIDKPFLLPIEDVFSISGRGTVVTGRVERGIIKVGEEVEIVGIKETQKSTCTGVEMFRKLLDEGRAGENVGVLLRGIKREEIERGQVLAKPGTIKPHTKFESEVYILSKDEGGRHTPFFKGYRPQFYFRTTDVTGTIELPEGVEMVMPGDNIKMVVTLIHPIAMDDGLRFAIREGGRTVGAGVVAKVLG | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O | 0.146 | 6.835647 | 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 | 0.211301 |
MLPISMSDEGDSFLVKDSLGENKIPKNPSKVVILDLGILDTFDALKLNDKVVGVPAKNLPKYLQQFKNKPSVGGVQQVDFEAINALKPDLIIISGRQSKFYDKLKEIAPTLFVGLDNANFLSSFENNVLSVAKLYGLEKEALEKISDIKNEIEKAKSIVDEDKKALIILTNSNKISAFGPQSRFGIIHDVLGINAVDENIKVGTHGKSINSEFILEKNPDYIFVVDRNVILGNKERAQGILDNALVAKTKAAQNKKIIYLDPEYWYLASGNGLESLKTMILEIKNAVK | OC(=O)[C@@H](NC(=O)c1cccc(c1O)O)CCCCNC(=O)c1cccc(c1O)O | 0.0049 | 8.309804 | O=C(NCCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)O)c1cccc(O)c1O | 1.156352 |
PTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQSIVTHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG | CCc1cc(O)ccc1C1=CC=C2C(=NN=C2C(=O)N)C1 | 0.0042 | 8.376751 | CCc1cc(O)ccc1C1=CC=C2C(=NN=C2C(N)=O)C1 | 1.19927 |
VEHPEFLKAGKEPGLQIWRVEKFDLVPVPPNLYGDFFTGDAYVILKTVQLRNGILQYDLHYWLGNECSQDESGAAAIFTVQLDDYLNGRAVQHREVQGFESATFLGYFKSGLKYKKGGVASGFKHVVPNEVVVQRLLQVKGRRVVRATEVPVSWESFNNGDCFILDLGNNIYQWCGSKSNRFERLKATQVSKGIRDNERSGRAQVSVFEEGAEPEAMLQVLGPKPTLPEATENRKLAKLYKVSNGAGPMVVSLVADENPFAQGALRSEDCFILDHGKDGKIFVWKGKQANMEERKAALKTASDFISKMDYPKQTQVSVLPEGGETPLFRQFFKNWRDPDQTEGLGLAYLSSHIAHVERVPFDAATLHTSTAMAAQHGMDDDGTGQKQIWRVEGSNKVPVDPATYGQFYGGDSYIILYNYRHGSRQGQIIYNWQGAQSTQDEVAASAILTAQLDEELGGTPVQSRVVQGKEPAHLMSLFGGKPMIVYKGGTSREGGQTAPASTRLFQVRASSSGATRAVEIIPKAGALNSNDAFVLKTPSAAYLWVGAGASEAEKTGAQELLRVLRAQPVQVAEGSEPDSFWEALGGKATYRTSPRLKDKKMDAHPPRLFACSNKIGRFVIEEVPGEFMQEDLATDDVMLLDTWDQVFVWVGKDSQDEEKTEALTSAKRYIDTDPAHRDRRTPITVVKQGFEPPSFVGWFLGWDDSYWSVDPLDRALAELAA | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 0.28 | 6.552842 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | 0.03 |
RLKIVTIHQEPFVYVKPTMSDGTCKEEFTVNGDPVKKVICTGPTVPQCCYGFCIDLLIKLARTMNFTYEVHLVADGKFGTQERVNKKEWNGMMGELLSGQADMIVAPLTINNERAQYIEFSKPFKYQGLTILVKKGTRITGINDPRLRNPSDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQAVRDNKLHAFIWDSAVLEFEASQKCDLVTTGELFFRSGFGIGMRKDSPWKQNVSLSILKSHENGFMEDLDKTWVR | FCCCc1ccc(cc1)[N+]1=NC(=C[C@@H]1C[C@H](C(=O)O)[NH3+])C(=O)O | 0.0518 | 7.28567 | [NH3+][C@H](C[C@H]1C=C(C(=O)O)N=[N+]1c1ccc(CCCF)cc1)C(=O)O | 0.499801 |
SYKPVFVTEITDDLHFYVQDVETGTQLEKLMENMRNDIASHPPVEGSYAPRRGEFCIAKFVDGEWYRARVEKVESPAKIHVFYIDYGNREVLPSTRLGTLSPAFSTRVLPAQATEYAFAFIQVPQDDDARTDAVDSVVRDIQNTQCLLNVEHLSAGCPHVTLQFADSKGDVGLGLVKEGLVMVEVRKEKQFQKVITEYLNAQESAKSARLNLWRYGD | CNC(NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCCNC(=N)N)C)CCCNC(=N)N)C)NC(=O)C[NH3+])NC | 10 | 5 | CNC(NC)NCCC[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O | -0.965494 |
EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSA | CC[NH+](CCNS(=O)(=O)c1ccc(cc1)Oc1c(Cl)cccc1N(=O)=O)CC | 2.5 | 5.60206 | CC[NH+](CC)CCNS(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 | -0.579526 |
KYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRL | COc1ccc(c(c1)C[C@@H]1CCc2n(C1)c(N)nc2C(C)C)F | 1.3 | 5.886056 | COc1ccc(F)c(C[C@@H]2CCc3c(C(C)C)nc(N)n3C2)c1 | -0.397462 |
MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRTMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHTYYLEKANKIKSEETHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRGLWDSFRQSERAAA | O=[N+]1C(=O)Cc2c(C1=O)cccc2 | 15 | 4.823909 | O=C1Cc2ccccc2C(=O)[N+]1=O | -1.078382 |
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS | O=C(C1CC1)Nc1cccc(c1)Nc1nccc(n1)Nc1cccc(c1)C(F)(F)F | 0.042 | 7.376751 | O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1 | 0.558191 |
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYKSHFMLPDDDVQGIQSLYGPGDEDP | COc1cccc(c1)CNC(=O)c1nc2sccc2c(=O)[nH]1 | 0.024 | 7.619789 | COc1cccc(CNC(=O)c2nc3sccc3c(=O)[nH]2)c1 | 0.713997 |
ELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE | Cc1noc(c1)CNc1ncc(c(n1)N[C@@H]1N=NC(=C1)CCc1ccccc1)Br | 0.0025 | 8.60206 | Cc1cc(CNc2ncc(Br)c(N[C@H]3C=C(CCc4ccccc4)N=N3)n2)on1 | 1.343711 |
MDRKVAREFRHKVDFLIENDAEKDYLYDVLRMYHQTMDVAVLVGDLKLVINEPSRLPLFDAIRPLIPLKHQVEYDQLTPR | [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)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CCCC[NH3+])CC(C)C)CCCNC(=N)N)CC(C)C)Cc1ccc(cc1)O)CC(=O)O)CCC(=O)O)CC(C)C)C(C)C)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[NH3+])CO)CC(C)C)CC(C)C | 5.7 | 5.244125 | CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)C[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O)C(C)C | -0.80899 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CC(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[C@H]1S(=O)(=O)NCCCCCOS(=O)(=O)N)COC(=O)C | 0.002 | 8.69897 | CC(=O)OC[C@@H]1O[C@@H](S(=O)(=O)NCCCCCOS(N)(=O)=O)[C@H](OC(C)=O)[C@H](O)[C@@H]1O | 1.405838 |
GPLGSPEFNRPVKRMIALYDYDPQELSPNVDAEQVELCFKTGEIILVYGDMDEDGFYMGELDGVRGLVPSNFLAD | [NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)[C@H](O)C)CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]([C@H](CC)C)NC(=O)C)CCCNC(=N)N)CCCNC(=N)N)CC(C)C)CO | 17.299999 | 4.761954 | CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)O | -1.1181 |
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ | CC(=O)Nc1sccc1C(=O)O | 5,000 | 2.30103 | CC(=O)Nc1sccc1C(=O)O | -2.695747 |
MFVLSGGRWEKTDLTYRILRFPWQLVREQVRQTVAEALQVWSEVTPLTFTEVHEGRADIMIDFARYWHGDNLPFDGPGGILAHAFFPKTHREGDVHFDYDETWTIGDNQGTDLLQVAAHEFGHVLGLQHTTAAKALMSPFYTFRYPLSLSPDDRRGIQHLYG | O=C(N[C@@H]([P@](=O)(C[C@H](C(=O)N[C@H](C(=O)N)CC1=c2ccccc2=NC1)CCCc1ccccc1)O)Cc1ccccc1)OCc1ccccc1 | 0.005 | 8.30103 | NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@H](CCCc1ccccc1)C[P@](=O)(O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 | 1.150727 |
ATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQLPPEEGGLNGSVMWIDTENTFRPERIREIAQNRGLDPDEVLKHIAYARAFNSNHQMLLVQQAEDMIKELLNTDRPVKLLIVDSLTSHFRSEYIGRGALAERQQKLAKHLADLHRLANLYDIAVFVTNQVHILAHSATLRVYLRKGKGGKRIARLIDAPHLPEGEAVFSITEKGIED | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)C)CCCNC(=N)N)CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)[C@H](CC(C)C)[NH3+])Cc1ccccc1)CCSC)CCCNC(=N)N)C)CC(=O)O)CCC(=O)O)Cc1ccc(cc1)O)CC(C)C | 1.8 | 5.744728 | CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]([NH3+])CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O | -0.488065 |
PFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKG | COc1ccc2c(c1)C(=O)N(C2)c1scc(n1)C(=O)Nc1cnccc1N1CC[NH2+]CC1 | 0.001 | 9 | COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CC[NH2+]CC3)cs1)C2 | 1.598822 |
AAQTNAPWGLARISSTSPGTSTYYYDESAGQGSCVYVIDTGIEASHPEFEGRAQMVKTYYYSSRDGNGHGTHCAGTVGSRTYGVAKKTQLFGVKVLDDNGSGQYSTIIAGMDFVASDKNNRNCPKGVVASLSLGGGYSSSVNSAAARLQSSGVMVAVAAGNNNADARNYSPASEPSVCTVGASDRYDRRSSFSNYGSVLDIFGPGTSILSTWIGGSTRSISGTSMATPHVAGLAAYLMTLGKTTAASACRYIADTANKGDLSNIPFGTVNLLAYNNYQA | O=C[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)[NH3+])C)CCC(=O)N)C)C)CC(C)C)C | 0.021 | 7.677781 | CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](C)C=O | 0.751175 |
NLAGAVEFNDVKTLLREWITTISDPMEEDILQVVKYCTDLIEEKDLEKLDLVIKYMKRLMQQSVESVWNMAFDFILDNVQVVLQQTYGSTLKVT | [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)O)CCCC[NH3+])CC(=O)N)CCSC)C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCC[NH3+])[NH3+])CC(=O)N)CCSC)CCSC)CO)CC(=O)N)Cc1ccccc1)Cc1ccccc1 | 2.3 | 5.638272 | CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)O | -0.556311 |
MSMAMSQSNRELVVDFLSYKLSQKGYSWSQFSDVEENRTEAPEGTESEAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGNNAAAESRKGQERLEHHHHHH | [NH3+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CC(=O)N)[C@H](CC)C)CC(=O)O)CC(=O)O)[C@H](CC)C)[C@H](CC)C)C)CC(C)C)CCC(=O)N)CCCNC(=N)N)C(C)C)CCC(=O)N | 0.34 | 6.468521 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C[NH3+])C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC | -0.024056 |
DYNGQAKCMLEKVGNWNFDIFLFDRLTNGNSLVSLTFHLFSLHGLIEYFHLDMMKLRRFLVMIQEDYHSQNPYHNAVHAADVTQAMHCYLKEPKLANSVTPWDILLSLIAAATHDLDHPGVNQPFLIKTNHYLATLYKNTSVLENHHWRSAVGLLRESGLFSHLPLESRQQMETQIGALILATDISRQNEYLSLFRSHLDRGDLCLEDTRHRHLVLQMALKCADICNPCRTWELSKQWSEKVTEEFFHQGDIEKKYHLGVSPLCDRHTESIANIQIGFMTYLVEPLFTEWARFSNTRLSQTMLGHVGLNKASWKGLQR | CCN1[C@H](NC2CCCC2)Nc2c([C@@H]1O)scc2C#C | 0.045 | 7.346787 | C#Cc1csc2c1N[C@@H](NC1CCCC1)N(CC)[C@H]2O | 0.538982 |
SDPLPDNWEMAYTEKGEVYFIDHNTKTTSWLDPRLAKKAKPPEECKENELPYGWEKIDDPIYGTYYVDHINRRTQFENPVLEAKRKLQ | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])C)C | 0.0023 | 8.638272 | CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O | 1.366926 |
ALLEIIHYPSKILRTISKEVVSFDAKLHQQLDDMYETMIASEGIGLAAIQVGLPLRMLIINLPQEDGVQHKEDCLEIINPKFIETGGSMMYKEGCLSVPGFYEEVERFEKVKIEYQNRFAEVKVLEASELLAVAIQHEIDHLNGVLFVDKLSILKRKKFEKELKEL | CC(=O)Oc1cc(/C=C/C(=O)NCCc2ccccc2)ccc1OC(=O)C | 1.25 | 5.90309 | CC(=O)Oc1ccc(/C=C/C(=O)NCCc2ccccc2)cc1OC(C)=O | -0.386542 |
KSKLPKPVQDLIKMIFGGDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFK | O=C(N1CCn2c(C1)nnc2[C@@H]1C=C1)c1ccc(cc1)/C=C/1\Oc2c(C1=O)cccc2C(=O)N | 0.027 | 7.568636 | NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(nnc4C4C=C4)C3)cc1)C2=O | 0.681205 |
ASIREDLEDYLHEMGEITASNVQNWLSGRILLIENLAQTLARDHSPETTQALLEQPLLGSTFLFTYLGQTDGTYTARPTSDLPADYDPRRRPWYNAATSAGQTTLTEPYMEPAIHELVLTIASPARQGGQPFGVVGGDLSLQTVVKIINSLDFGGMGYAFLVSGDGKILVHPDKDQVMKSLSDVYPRNTPKIGSGFSEAELHGNTRILSFSPVKGLSGLDWYIGISVDKDKAYAMLT | NC(=O)CC[C@@H](C(=O)O)[NH3+] | 1.2 | 5.920819 | NC(=O)CC[C@H]([NH3+])C(=O)O | -0.375176 |
RIKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSNLTMEQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESESMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL | CCCc1sc(nc1[C@H](Sc1nc(N)cc(n1)N)C)c1ccc(c(c1)OCCF)OC | 0.0166 | 7.779892 | CCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1[C@@H](C)Sc1nc(N)cc(N)n1 | 0.816636 |
MEIVEYPDPILRAKNKRIDIFDENLKNLVDAMFDVMYKTDGIGLSAPQVGLNVQLMVFNPAGEPGEGKEIVLVNPKIKKYSDKLVPFDEGCLSFPGIYAEVVRPQSVKIDARDITGERFSISLSRLPARIFQHEYDHLEGVLFFDRMTDQVLDSIREELEALEKKYEEKTGLPSPERVEA | ONC(=O)CC1=C2CC(=CC=C2N=C1)Br | 0.4 | 6.39794 | O=C(CC1=C2CC(Br)=CC=C2N=C1)NO | -0.069304 |
KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHA | COCCNC(=O)c1nc(cnc1N)c1ccc(cc1)S(=O)(=O)N1CC[N+](=CC1)C | 0.0459 | 7.338187 | COCCNC(=O)c1nc(-c2ccc(S(=O)(=O)N3CC=[N+](C)CC3)cc2)cnc1N | 0.533469 |
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE | O=C(N1CCCC1)NCC1CCN(CC1)c1ccccn1 | 24 | 4.619789 | O=C(NCC1CCN(c2ccccn2)CC1)N1CCCC1 | -1.209239 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVESQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | CC(C[C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)O)Cc1ccccc1)C)C)NC(=O)C[C@@H]([C@@H](NC(=O)[C@@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](O)C)C)CCC(=O)N)Cc1ccccc1)O)C | 0.073 | 7.136677 | CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)O | 0.404285 |
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYD | [NH3+]CCCCNc1nc(cc2c1nccn2)c1ccc(cc1)C | 0.25 | 6.60206 | Cc1ccc(-c2cc3nccnc3c(NCCCC[NH3+])n2)cc1 | 0.061553 |
GDELYRQSLEIISRYLREQATGAKDTKPMSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV | ClC1=C[C@H]2C(=C(C(=N2)C(=O)O)CCCOc2cc(C)c(c(c2)C)Cl)C=C1 | 0.055 | 7.259637 | Cc1cc(OCCCC2=C3C=CC(Cl)=C[C@@H]3N=C2C(=O)O)cc(C)c1Cl | 0.483112 |
GPIRKVLLLKEDHEGLGISITGGKEHGVPILISEIHPGQPADRCGGLHVGDAILAVNGVNLRDTKHKEAVTILSQQRGEIEFEVVYV | OC[C@@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)[C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CCCNC(=N)N | 190 | 3.721246 | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CO)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)O | -1.785276 |
GPLGSVVRAKFNFQQTNEDELSFSKGDVIHVTRVEEGGWWEGTHNGRTGWFPSNYVREI | [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)O)CO)CCCNC(=N)N)[C@H](O)C)Cc1ccc(cc1)O)[C@H](CC)C)CO)NC(=O)[C@H]([C@H](O)C)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]([C@H](CC)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1[NH2+]CCC1)C)CCCNC(=N)N)CCC(=O)O)CC1=NC=NC1 | 1.05 | 5.978811 | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O | -0.337999 |
KAELQSEERKRIDELIESGKEEGMKIDLIDGKGRGVIATKQFSRGDFVVEYHGDLIEITDAKKREALYAQDPSTGCYMYYFQYLSKTYCVDATRETNRLGRLINHSKSGNCQTKLHDIDGVPHLILIASRDIAAGEELLYDYG | CCC(=O)NCCCNc1nc(nc2c1cc(OC)c(c2)OC)N1CCCC1 | 6.9 | 5.161151 | CCC(=O)NCCCNc1nc(N2CCCC2)nc2cc(OC)c(OC)cc12 | -0.862183 |
LDAELDQLLQGHYIKGYPKQYTYFLEDGKVKVSRPEGVKIIPPQSDRQKIVLQAHNLAHTGREATLLKIANLYWWPNMRKDVVKQLGRCQQCLITNASNKASGPILRPDRPQKPFDKFFIDYIGPLPPSQGYLYVLVVVDGMTGFTWLYPTKAPSTSATVKSLNVLTSIAIPKVIHSDQGAAFTSSTFAEWAKERGIHLEFSTPYHPQSSGKVERKHSDIKRLLTKLLVGRPTKWYDLLPVVQLALNNTYSPVLKYTPHQLLFGIDSNTPFANQDTLDLTREEELSLLQEIRTSLYHPSTPPASSRSWSPVVGQLVQERVARPASLRPRWHKPSTVLKVLNPRTVVILDHLGNNRTVSIDNLKPTSHQ | CCN1C[C@H](C)n2c(C1=O)c(O)c1c2c(nn(c1=O)Cc1ccc(c(c1)Cl)F)C(=O)NC | 0.025 | 7.60206 | CCN1C[C@H](C)n2c(c(O)c3c(=O)n(Cc4ccc(F)c(Cl)c4)nc(C(=O)NC)c32)C1=O | 0.702632 |
SPFPLTSMDKAFITVLEMTPVLGTEIINYRDGMGRVLAQDVYAKDNLPPFPASVKDGYAVRAADGPGDRFIIGESQAGEQPTQTVMPGQVMRVTTGAPIPCGADAVVQVEDTELIRESDDGTEELEVRILVQARPGQDIRPIGHDIKRGECVLAKGTHMGPSEIGLLATVGVTEVEVNKFPVVAVMSTGNELLNPEDDLLPGKIRDSNRSTLLATIQEHGYPTINLGIVGDNPDDLLNALNEGISRADVIITSGGVSMGEKDYLKQVLDIDLHAQIHFGRVFMKPGLPTTFATLDIDGVRKIIFALPGNPVSAVVTCNLFVVPALRKMQGILDPRPTIIKARLSCDVKLDPRPEYHRCILTWHHQEPLPWAQSTGLMSMRSANGLLMLPPKTEQYVELHKGEVVDVMVIGRL | OC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 | 3.3 | 5.481486 | C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 | -0.656823 |
NEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQSMIP | CCC(Nc1nc(NC)nc(n1)n1cncn1)(C#N)CC | 0.00081 | 9.091515 | CCC(C#N)(CC)Nc1nc(NC)nc(-n2cncn2)n1 | 1.65749 |
QEVEFDIPPQALGSALQEFGRQADIQVLYRPEEVRNKRSSAIKGKLEPNQAITELLRGTGASVDFQGNAITISVQLGTITEDSGSYTPGTIATATRLVLTPRETPQSITVVTRQNMDDFGLNNIDDVMRHTPGITVSAYDTDRNNYYARGFSINNFQYDGIPSTARNVGYSAGNTLSDMAIYDRVEVLKGATGLLTGAGSLGATINLIRKKPTHEFKGHVELGAGSWDNYRSELDVSGPLTESGNVRGRAVAAYQDKHSFMDHYERKTSVYYGILEFDLNPDTMLTVGADYQDNDPKGSGWSGSFPLFDSQGNRNDVSRSFNNGAKWSSWEQYTRTVFANLEHNFANGWVGKVQLDHKINGYHAPLGAIMGDWPAPDNSAKIVAQKYTGETKSNSLDIYLTGPFQFLGREHELVVGTSASFSHWEGKSYWNLRNYDNTTDDFINWDGDIGKPDWGTPSQYIDDKTRQLGSYMTARFNVTDDLNLFLGGRVVDYRVTGLNPTIRESGRFIPYVGAVYDLNDTYSVYASYTDIFMPQDSWYRDSSNKLLEPDEGQNYEIGIKGEYLDGRLNTSLAYFEIHEENRAEEDALYNSKPTNPAITYAYKGIKAKTKGYEAEISGELAPGWQVQAGYTHKIIRDDSGKKVSTWEPQDQLSLYTSYKFKGALDKLTVGGGARWQGKSWQMVYNNPRSRWEKFSQEDYWLVDLMARYQITDKLSASVNVNNVFDKTYYTNIGFYTSASYGDPRNLMFSTRWDF | OC[C@@H]1NC(=O)[C@H](CCC[N+](=O)C(=O)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCCNC1=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CO)[NH3+])C)CCC[N+](=O)C(=O)C | 10 | 5 | CC(=O)[N+](=O)CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H]([NH3+])CO)C(=O)N[C@H]1CCCNC(=O)[C@H](CO)NC(=O)[C@H](CCC[N+](=O)C(C)=O)NC(=O)[C@@H](CC(=O)O)NC1=O | -0.965494 |
RVFKKSSPNCKLTVYLGKRDFVDHLDKVDPVDGVVLVDPDYLKDRKVFVTLTCAFRYGREDLDVLGLSFRKDLFIANYQAFPPTPNPPRPPTRLQERLLRKLGQHAHPFFFTIPQNLPCSVTLQPGPEDTGKACGVDFEIRAFCAKSLEEKSHKRNSVRLVIRKVQFAPEKPGPQPSAETTRHFLMSDRSLHLEASLDKELYYHGEPLNVNVHVTNNSTKTVKKIKVSVRQYADICLFSTAQYKCPVAQVEQDDQVSPSSTFCKVYTITPLLSNNREKRGLALDGKLKHEDTNLASSTIVKEVLGILVSYRVKVKLVVSRGGDVSVELPFVLMHPKP | OP(=O)(O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O | 0.057 | 7.244125 | O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O | 0.473167 |
ATIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFCRTDLDPVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFVRIKREVSVEEGDKRAVFVPFDGFKVSFEIDFDHPVFRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP | OCCC#CC#Cc1ccc(cc1)C(=O)N[C@@H](C1(OC)CS(=O)(=O)C1)C(=O)NO | 0.00071 | 9.148742 | COC1([C@H](NC(=O)c2ccc(C#CC#CCCO)cc2)C(=O)NO)CS(=O)(=O)C1 | 1.694177 |
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVTDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVNHH | NC(=O)c1nnc(nc1Nc1cccc(c1)n1nccn1)N[C@@H]1CCCC[C@@H]1[NH3+] | 0.005 | 8.30103 | NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2[NH3+])nc1Nc1cccc(-n2nccn2)c1 | 1.150727 |
GLLAGLVSLDLPLDPLWEFPRDRLVLGKPLGEGCFGQVVRAEAFGMARPDQASTVAVKMLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECAAKGNLREFLRARRPPGPLSFPVLVSCAYQVARGMQYLESRKCIHRDLAARNVLVTEDNVMKIADFGLLPVKWMAPEALFDEVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAV | CCC(=O)NCc1ccc(cc1)n1nc2c(c1c1oc3c(c1C)cc(cc3)C)c(=N)[nH][nH]c2=O | 0.0163 | 7.787812 | CCC(=O)NCc1ccc(-n2nc3c(=O)[nH][nH]c(=N)c3c2-c2oc3ccc(C)cc3c2C)cc1 | 0.821714 |
AFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQFVHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMISYGGADYKRITVKVNAPYAAALEHHH | COc1cc(OCc2cccc(c2C)c2ccccc2)cc(c1C[NH2+]CCNC(=O)C)OC | 0.006 | 8.221848 | COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1C[NH2+]CCNC(C)=O | 1.099965 |
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS | CC(=O)NC[C@@H]1CC[N@@](C1)[C@H]1C(=CN=C2C1=NC(=N2)c1cn(nc1C)C)Cl | 0.009 | 8.045757 | CC(=O)NC[C@@H]1CCN([C@H]2C(Cl)=CN=C3N=C(c4cn(C)nc4C)N=C32)C1 | 0.987077 |
MSVYPKALRDEYIMSKTLGSEVKLAFERKTCKKVAIKIISKNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVL | C1=CC=c2c(C1)nc1n2ncn1 | 2.7 | 5.568636 | C1=CCc2nc3ncnn3c2=C1 | -0.600953 |
KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPH | O=C(C1CC1)Nc1nccc(c1)c1nc(c(s1)C(=O)N)O | 0.0011 | 8.958608 | NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1O | 1.572286 |
VETISFSFSEFEPGNDNLTLQGAALITQSGVLQLTKINQNGMPAWDSTGRTLYTKPVHMWDSTTGTVASFETRFSFSIEQPYTRPLPADGLVFFMGPTKSKPAQGYGYLGVFNNSKQDNSYQTLAVEFDTFSNPWDPPQVPHIGIDVNSIRSIKTQPFQLDNGQVANVVIKYDAPSKILHVVLVYPSSGAIYTIAEIVDVKQVLPDWVDVGLSGATGAQRDAAETHDVYSWSFQASLPE | 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 | 320 | 3.49485 | 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 | -1.930414 |
MNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEEC | O=C(N1CC(c2c1cc(cn2)Cc1ccccc1)(C)C)C[N@H+]1C[C@@H](C)[NH2+]C[C@@H]1CN1CCCC1=O | 0.044 | 7.356547 | C[C@@H]1C[N@H+](CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](CN2CCCC2=O)C[NH2+]1 | 0.545239 |
TAFTPNGTYLQHLARDPTSGTLYLGATNFLFQLSPGLQLEATVSTGPVLDSRDCLPPVMPDECPQAQPTNNPNQLLLVSPGALVVCGSVHQGVCEQRRLGQLEQLLLRPERPGDTQYVAANDPAVSTVGLVAQGLAGEPLLFVGRGYTSIPPITTRALWPPDPQAAFSYEETAKLAVGRLSEYSHHFVSAFARGASAYFLFLRRDLQAQSRAFRAYVSRVCLRDQHYYSYVELPLACEGGRYGLIQAAAVATSREVAHGEVLFAAFSSAGASALCAFPLDEVDRLANRTRDACYTREGRAEDGTEVAYIEYDVNSDCAQLPVDTLDAYPCGSDHTPSPMASRVPLEATPILEWPGIQLTAVAVTMEDGHTIAFLGDSQGQLHRVYLGPGSDGHPYSTQSIQQGSAVSRDLTFDGTFEHLYVMTQSTLLKVPVAS | OC[C@@H](C(=O)N)NC(=O)[C@@H]1CSCC(=O)N[C@H](CC2=CN=C3C2=CC=CC3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)Cc1ccc(cc1)O)[C@H](CC)C)[C@H](CC)C)CCC(=O)N)[C@H](O)C)CC1=CN=C2[C@@H]1C=CC=C2)CCCNC(=N)N | 0.0035 | 8.455932 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CN=C3C=CC=C[C@H]23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC2=CN=C3CC=CC=C23)NC(=O)CSC[C@@H](C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 1.250031 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@H]([C@H]1NC(=O)CCCCCCCc3cc(C1)ccc3)O)CC1(O2)CCC1 | 0.036 | 7.443697 | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCCC(=O)N1)CC1(CCC1)O2 | 0.601109 |
AAMRDLIAELVQRYGAVCAGVDSEGIPVAIKRVFNTNILSDSFLCKRVLREIRLLNHFHHPNILGLRDILYLVTELMRTDLAQVIHDQRIVISPQHIQYFMYHILLGLHVLHEAGVVHRDLHPGNILLADNNDITICDFNLYVTHRWYRAPELVMQFKGFTKLVDMWSAGCVMAEMFNRKALFRGSTFYNQLNKIVEVVGTPKIEDVVMFSSPSARDYLRNSLSNVPARAWTAVVPTADPVALDLIAKMLEFNPQRRISTEQALRHPYFESLFDPLDLTEGLSERFHFDESVTDVYDMHKIFTAEVERF | Fc1ccc(cc1)C1=NC(=N[C@@H]1c1ccncc1)c1ccc(cc1)[S@H](O)C | 0.16 | 6.79588 | C[S@@H](O)c1ccc(C2=N[C@H](c3ccncc3)C(c3ccc(F)cc3)=N2)cc1 | 0.185807 |
SNAMFAWWGRTVYQFRYIVIGVMVALCLGGGVYGISLGNHVTQSGFYDEGSQSVAASLIGDEVYGRDRTSHVVAILTPPDDKKVTDKAWQKKVTEELDQVVKDHEDQIVGWVGWLKAPDTTDPTVSAMKTQDLRHTFISIPLQGDDDDEILKNYQVVEPELQQVNGGDIRLAGLNPLASELTGTIGEDQKRAEVAAIPLVAVVLFFVFGTVIAAALPAIIGGLAIAGALGIMRLVAEFTPVHFFAQPVVTLIGLGIAIDYGLFIVSRFREEIAEGYDTEAAVRRTVMTSGRTVVFSAVIIVASSVPLLLFPQGFLKSITYAIIASVMLAAILSITVLAAALAILGPRVDALGPIAFAAPILVVMVLLIIPLGQLSLGGISEKYLPPDNAVRQSQEQFDKLFPGFRTEPLTLVMKREDGEPITDAQIADMRAKALTVSGFTDPDNDPEKMWKERPANDSGSKDPSVRVIQNGLENRNDAAKKIDELRALQPPHGIEVFVGGTPALEQDSIHSLFDKLPLMALILIVTTTVLMFLAFGSVVLPIKAALMSALTLGSTMGILTWMFVDGHGSGLMNYTPQPLMAPMIGLIIAVIWGLSTDYEVFLVSRMVEARERGMSTAEAIRIGTATTGRLITGAALILAVVAGAFVFSDLVMMKYLAFGLLIALLLDATIIRMFLVPAVMKLLGDDCWWAPRKEFNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYEFHLGGIKAFHHHHHHHH | Clc1ccc(cc1)c1c(C)c(nn1c1ccc(cc1Cl)Cl)C(=O)N[NH+]1CCCCC1 | 29.5 | 4.530178 | Cc1c(C(=O)N[NH+]2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 | -1.266687 |
AVVMTQSPSTLSASVGDTITITCRASQSIETWLAWYQQKPGKAPKLLIYKASTLKTGVPSRFSGSGSGTEFTLTISGLQFDDFATYHCQHYAGYSATFGQGTRVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRG | OC[C@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]2[C@H](O)[C@@H](O)O[C@@H]([C@H]2O)CO)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H]([C@@H](O)C)[C@H]([C@@H]([C@@H]1O)O)O | 1,000 | 3 | C[C@H](O)[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | -2.247652 |
IINGEDCSPHSQPWQAALVMENELFCSGVLVHPQWVLSAAHCFQNSYTIGLGLHSLEADQEPGSQMVEASLSVRHPEYNRPLLANDLMLIKLDESVSESDTIRSISIASQCPTAGNSCLVSGWGLLANGRMPTVLQCVNVSVVSEEVCSKLYDPLYHPSMFCAGGGQDQKDSCNGDSGGPLICNGYLQGLVSFGKAPCGQVGVPGVYTNLCKFTEWIEKTVQA | CC[C@@H]([C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N2)Cc1ccccc1)CCC(=O)N)CCCNC(=N)N)[C@H](CC)C)C | 0.00359 | 8.444905 | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2 | 1.242962 |
GNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSYKTEFDFSDYVKWKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGARPDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKFASKPASEFVKILDTFEKLKDLFTELQKKIYV | CNC(=O)[C@@H](N1CCC(=O)N([C@H](C1=O)CC(C)C)Cc1cnc2c(c1)cccc2)Cc1ccc2c(c1)cccc2 | 0.069 | 7.161151 | CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(Cc2cnc3ccccc3c2)[C@@H](CC(C)C)C1=O | 0.419974 |
GSVIDPSELTFVQEIGSGLVHLGYWLNKDKVAIKTIEEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMTPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAESG | C=CC(=O)N1CC[C@@H](C1)Nc1nc(cc(n1)C[NH+]1CCOCC1)Nc1nc2c(s1)nccc2 | 0.501 | 6.300162 | C=CC(=O)N1CC[C@H](Nc2nc(C[NH+]3CCOCC3)cc(Nc3nc4cccnc4s3)n2)C1 | -0.131987 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | COc1nc2c(cc1c1c(C)noc1C)ncc(c2Nc1ccccc1C(C)(C)C)C(=O)O | 0.5 | 6.30103 | COc1nc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2cc1-c1c(C)noc1C | -0.131431 |
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ | Clc1ccc2c(c1)N(Cc1ccc3c(c1C(=O)O)OCO3)C(=O)C2 | 290 | 3.537602 | O=C(O)c1c(CN2C(=O)Cc3ccc(Cl)cc32)ccc2c1OCO2 | -1.903006 |
SNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF | 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)n1nnc(c1)c1cccc(c1)F)O | 87 | 4.060481 | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O | -1.5678 |
DIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVL | COCCN(C(=O)c1ccc2c(c1)cccc2)C[C@H]1CCC[N@@H+](C1)CC#C | 3.306 | 5.480697 | C#CC[N@H+]1CCC[C@H](CN(CCOC)C(=O)c2ccc3ccccc3c2)C1 | -0.657329 |
IINGEDCSPHSQPWQAALVMENELFCSGVLVHPQWVLSAAHCFQNSYTIGLGLHSLEEPGSQMVEASLSVRHPEYNRPLLANDLMLIKLDESVSESDTIRSISIASQCPTAGNSCLVSGWGLLANGRMPTVLQCVNVSVVSEEVCSKLYDPLYHPSMFCAGGGQDQKDSCNGDSGGPLICNGYLQGLVSFGKAPCGQVGVPGVYTNLCKFTEWIEKTVQA | [NH3+]CC(=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)CCC(=O)N)CSSC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)Cc1ccccc1)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]1[NH2+]CCC1)Cc1ccccc1 | 0.00348 | 8.458421 | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O | 1.251627 |
PIPGVASVSPANGAVVGVAHPVVVTFTTPVTDRRAVERSIRISTPHNTTGHFEWVASNVVRWVPHRYWPPHTRVSVGVQELTEGFETGDALIGVASISAHTFTVSRNGEVLRTMPASLGKPSRPTPIGSFHAMSKERTVVMDSRTIGIPLNSSDGYLLTAHYAVRVTWSGVYVHSAPWSVNSQGYANVSHGCINLSPDNAAWYFDAVTVGDPIEVV | O=C[C@@H]([C@H]1CC(=C(N1)C(=O)O)S)[C@H](O)C | 0.0621 | 7.206908 | C[C@@H](O)[C@@H](C=O)[C@H]1CC(S)=C(C(=O)O)N1 | 0.449309 |
LSVQDLNDLLSDGSGCYSLPSQPCNEVTPRIYVGNASVAQDIPKLQKLGITHVLNAAEGRSFMHVNTNANFYKDSGITYLGIKANDTQEFNLSAYFERAADFIDQALAQKNGRVLVHCREGYSRSPTLVIAYLMMRQKMDVKSALSIVRQNREIGPNDGFLAQLCQLNDRLAKEGKLKP | S=C1SC(=C)C(=O)N1CCS(=O)(=O)O | 0.074 | 7.130768 | C=C1SC(=S)N(CCS(=O)(=O)O)C1=O | 0.400497 |
ATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG | OC[C@H]1O[C@@H](n2nnc(c2)C(=O)OC)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)NC(=O)C | 0.29 | 6.537602 | COC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)nn1 | 0.02023 |
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGEN | N#N=NCC(=O)N1CCC(CC1)c1onc(n1)c1cccs1 | 7.4 | 5.130768 | [N-]=[N+]=NCC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1 | -0.881661 |
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEICHLLCKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE | COc1cc(OCCN2CC[C@@H]3N([C@H](C2=O)CCC3)S(=O)(=O)c2ccc3c(c2)scn3)ccc1OC | 2.1 | 5.677781 | COc1ccc(OCCN2CC[C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c2ccc3ncsc3c2)cc1OC | -0.530983 |
GDTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDAVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQMLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEECGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKVVDGLEKAIYQGPS | Cc1nc(c(s1)c1n[nH]c(c1)C(c1ccccc1)(C)C)C | 1.1 | 5.958607 | Cc1nc(C)c(-c2cc(C(C)(C)c3ccccc3)[nH]n2)s1 | -0.350951 |
MDVFLMIRRHKTTIFTDAKESSTVFELKRIVEGILKRPPDEQRLYKDDQLLDDGKTLGEGFTSQTARPQAPATVGLAFRADDTFEALIEPFSSPPELPDVMK | O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)C)C)C(=O)NCc1ccc(cc1)c1scnc1C | 0.76 | 6.119186 | CC(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1 | -0.248007 |
FHSFSFYELKNVTNNFDERPGNKMGEGGFGVVYKGYVNNTTVAVKKLADITTEELKQQFDQEIKVMAKCQHENLVELLGFSDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARAMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMT | N#Cc1ccc(cc1)c1cccc2c1cc(OC(C)C)c(c2)C(=O)N | 0.0719 | 7.143271 | CC(C)Oc1cc2c(-c3ccc(C#N)cc3)cccc2cc1C(N)=O | 0.408512 |
SIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCPT | CC(=O)N[C@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)OP(=O)(O)O | 0.009 | 8.045757 | CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O | 0.987077 |
QLVQSGAEVKKPGSSVKVSCKASGGTFSNYAINWVRQAPGQGLEWMGNIEPYFGTANYAQKFQGRVTITADESTSTAYMELSSLRSEDTAVYYCARYFMSYKHLSDYWGQGTLVTVSSASTKGPSVFPLAPSSKSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKS | C/C=C/C=C(/C=C/C=C\1/N(CCS(=O)(=O)O)c2c(C1(C)C)cc(cc2)S(=O)(=O)O)\C | 0.0006 | 9.221848 | C/C=C/C=C(C)/C=C/C=C1/N(CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C | 1.741044 |
GCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANR | CCCCCCCCCCCCOc1cccc(c1C(=O)O)O | 2.2 | 5.657578 | CCCCCCCCCCCCOc1cccc(O)c1C(=O)O | -0.543935 |
ETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLK | C[NH+](CCc1cnn(c1)c1nccc2c1nc[nH]c2=O)C | 0.08 | 7.09691 | C[NH+](C)CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1 | 0.378791 |
DTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLATTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMT | [NH3+]CC1CCN(CC1)c1cc2ncccc2cc1NC(=O)c1cnn2c1nccc2 | 0.002 | 8.69897 | [NH3+]CC1CCN(c2cc3ncccc3cc2NC(=O)c2cnn3cccnc23)CC1 | 1.405838 |
MIRVYIALGSNLAMPLQQVSAAREALAHLPRSRLVACSPLYRTKPLGPQDQPDFLNAVVALDTSLPPEQLLDHTQAIERNQGRVRKEQRWGPRTLDLDIMLYGDQVIKTDRLTIPHYGLKAREFMLYPLADIAPDLIFPDGESLSECLKRVDKNGLVLW | Nc1nc2NCC(=Nc2c(=O)[nH]1)CO | 0.78 | 6.107905 | Nc1nc2c(c(=O)[nH]1)N=C(CO)CN2 | -0.255239 |
HMEPIGQLRLFSGTHGPERDFPLYLGKNVVGRSPDCSVALPFPSISKQHAVIEISAWNKAPILQDCGSLNGTQIVKPPRVLPPGVSHRLRDQELILFADFPCQYHRLDVPP | OC[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)N[C@H](C(=O)O)CO)Cc1ccc(cc1)O)CC(C)C)CCC(=O)O)CCC(=O)N)NC(=O)[C@H](C(C)C)[NH3+] | 40 | 4.39794 | CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])C(C)C)[C@@H](C)OP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O | -1.351462 |
APDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM | N=CC1(CC1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCC2=C(C1)[C@@H]1C=C(F)C=CC1=N2 | 0.001 | 9 | N=CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCC3=C(C2)[C@@H]2C=C(F)C=CC2=N3)CC1 | 1.598822 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV | Clc1ccc2c(c1)CC[C@@]12COc2c3N(C1)CCCCCCOCCS(=O)(=O)NC(=O)c(c3)cc2 | 0.01 | 8 | O=C1NS(=O)(=O)CCOCCCCCCN2C[C@@]3(CCc4cc(Cl)ccc43)COc3ccc1cc32 | 0.957743 |
MVTTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLSTGQTGYIPSNYVAPSDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCPTSKPQTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGETGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQPGENL | C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1)C(=O)Nc1cccc(c1)Nc1nccc(n1)c1cccnc1 | 1.633 | 5.787014 | C[NH+]1CC[NH+](Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1 | -0.460956 |
VVGGTDADEGEWPWQVSLHALGQGHICGASLISPNWLVSAAHCYIDDRGFRYSDPTQWTAFLGLHDQSQRSAPGVQERRLKRIISHPFFNDFTFDYDIALLELEKPAEYSSMVRPICLPDASHVFPAGKAIWVTGWGHTQYGGTGALILQKGEIRVINQTTCENLLPQQITPRMMCVGFLSGGVDSCQGDSGGPLSSVEADGRIFQAGVVSWGDGCAQRNKPGVYTRLPLFRDWIKENTGV | [NH3+]CC[C@@H]1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)COc1cccc(c1)C(=N)N | 0.3 | 6.522879 | N=C(N)c1cccc(OC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CC[NH3+])CC2)c1 | 0.010792 |
DLSLSDINSTVEVPEGHSFWKTLLAYSGPGALVAVGYMDPGNWSTSITGGQNFQYLLLSIIVISSLLAMLLQNMAAKLGIVCQLDLAQAIRARTSRRLGFIFWILTELAIMATDIAEVIGAAIALYLLFKIPIFLAVVITVLDVFLLLLLNRIGFRKIEALVVCLIFVILFVFLYQIILSQPAWHQVAKGLIPSWASVQTSPKIGGQTPLSASLGIIGATIMPHNLFLHSAISQSRKIDRTDSSKVAEAVRFSNWDSNIQLSLAMVVNALLLIMGVAVFKSGAVQDPSFFGLYQALSNPDMVSNPVLAEAARSGVLSTLFAVALLASGQNSTITGTITGQVIMEGFIHLRLPLWLRRLVTRLIAIIPVVVCVAITSHQGSLDEHQALNNLMNNSQVFLALALPFSIVPLLMLTDSAAQMGNQFKNTRWVKVMGWLTVIILTLLNLISISSQIAGFFGDNPSSQDLLLSQVISIGIILAMIGLLIWTIIDIRRFT | NC(=N)SCc1cc(CSC(=N)N)cc(c1)Br | 3.6 | 5.443697 | N=C(N)SCc1cc(Br)cc(CSC(=N)N)c1 | -0.681049 |
SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLGKALDCQIYGACYSIEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRARSVRAKLLSQGGRAAICGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHSLSRAR | Fc1ccc(c(c1)Cn1c(C(=O)NS(=O)(=O)C2CC2)c(c2c1cc(F)c(c2)C)[C@@H]1C=CC=NC1=O)F | 0.008 | 8.09691 | Cc1cc2c([C@@H]3C=CC=NC3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F | 1.01987 |
ASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKV | FC1=C[C@H]2C(=NC(=N2)N)C=C1 | 7.2 | 5.142667 | NC1=N[C@H]2C=C(F)C=CC2=N1 | -0.874033 |
SPSSQKALLLELKGLQEEPVEGFRVTLVDEGDLYNWEVAIFGPPNTYYEGGYFKARLKFPIDYPYSPPAFRFLTKMWHPNIYETGDVCISILERWNPTQNVRTILLSVISLLNEPNTFSPANVDASVMYRKWKESKGKDREYTDIIRKQVLGTKVDAERDGVKV | COCC(=O)N[C@H]([C@@H]([C@H](C(=O)O)O)O)Cc1ccc(cc1)c1cc(Cl)cc(c1)Cl | 1.72 | 5.764472 | COCC(=O)N[C@@H](Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)[C@H](O)[C@@H](O)C(=O)O | -0.475407 |
Subsets and Splits
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