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
|
|---|---|---|---|---|---|
GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKPGPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDFYVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTGASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILYPYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGSDDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYVLGHL | [NH3+]Cc1cccc(c1)[C@@H](C(=O)O)C[P@](=O)([C@H](C(C)C)NS(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)O | 0.019 | 7.721246 | CC(C)[C@H](NS(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[P@](=O)(O)C[C@H](C(=O)O)c1cccc(C[NH3+])c1 | 0.77904 |
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGVQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSSWFVAGYSGGDIYH | CC(C[C@]1(C[C@@H]([C@@H](N1C(=O)c1ccc(cc1)C(F)(F)F)c1cccs1)C(=O)O)C(=O)O)C | 20 | 4.69897 | CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1 | -1.158478 |
VRWARALYDFEALEEDELGFRSGEVVEVLDSSNPSWWTGRLHNKLGLFPANYVAPMM | [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)NCC(=O)N[C@H](C(=O)O)CCCC[NH3+])CCCNC(=N)N)CCSC)CCCC[NH3+])CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C[NH3+])CCC(=O)N)CC(C)C)CCCNC(=N)N | 2.4 | 5.619789 | CSCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)C[NH3+])C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)O | -0.56816 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | OC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)CCCNC(=N)N | 0.4 | 6.39794 | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CCCNC(=N)N | -0.069304 |
YLDRKLLTLEDKELGTVKKGYYQMKKVVKTVAVKILKNEAPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVNL | O[C@@H]1C[N@@H+](C1)Cc1cn(nc1C)c1ccnc(n1)Nc1ccc2c(c1)cnn2C | 0.0326 | 7.486783 | Cc1nn(-c2ccnc(Nc3ccc4c(cnn4C)c3)n2)cc1C[NH+]1CC(O)C1 | 0.62873 |
GSQGERETWGKKVDFLLSVIGYAVDLGNVWRFPYICAQNGGGAFLLPYTIMAIFGGIPLFYMELALGQYHRNGCISIWRKICPIFKGIGYAICIIAFYIASYYNTIMAWALYYLISSFTDQLPWTSCKNSWNTGNCTNYFSEDNITWTLHSTSPAEEFYTRHVLQIHRSKGLQDLGGISWQLALCIMLIFTVIYFSIWKGVKTSGKVVWVTATFPYIALSVLLVRGATLPGAWRGVLFYLKPNWQKLLETGVWIDAAAQIFFSLGPGFGVLLAFASYNKFNNNCYQDALVTSVVNCMTSFVSGFVIFTVLGYMAEMRNEDVSEVAKDAGPSLLFITYAEAIANMPASTFFAIIFFLMLITLGLDSSFAGLEGVITAVLDEFPHVWAKRRERFVLAVVITCFFGSLVTLTFGGAYVVKLLEEYATGPAVLTVALIEAVAVSWFYGITQFCRDVKEMLGFSPGWFWRICWVAISPLFLLFIIASFLMSPPQLRLFQYNYPYWSIILGYAIGTSSFICIPTYIAYRLIITPGTFKERIIKSITPETP | C[NH2+][C@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl | 0.002 | 8.69897 | C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 | 1.405838 |
IDLSSLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVTEDEEEEIKLEINMLKKYSHHRNIATYYGAFIKKSDDQLWLVMEFCGAGSITDLVKNTKGNTLKEDWIAYISREILRGLAHLHIHHVIHRDIKGQNVLLTENAEVKLVDFGVSANTFIGTPYWMAPEVIACDENPDATYDYRSDLWSCGITAIEMAEGAPPLCDMHPMRALFLIPRNPPPRLKSKKWSKKFFSFIEGCLVKNYMQRPSTEQLLKHPFIRDQPNERQVRIQLKDHIDRTR | Fc1nccc(c1)c1ccc2c(n1)c(N)ncn2 | 0.017 | 7.769551 | Nc1ncnc2ccc(-c3ccnc(F)c3)nc12 | 0.810007 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR | Cc1ccc(s1)C[NH2+]CCc1ccccc1F | 9 | 5.045757 | Cc1ccc(C[NH2+]CCc2ccccc2F)s1 | -0.93616 |
LEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPEYSQPLHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTSKRLATEEFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPPFYELGEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLVDEFLK | O=C1Nc2cccc(-c3nncn3[C@H](CCCOc3c1cccc3)C)n2 | 0.004 | 8.39794 | C[C@H]1CCCOc2ccccc2C(=O)Nc2cccc(n2)-c2nncn21 | 1.212854 |
QYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAPPPSSQF | OC(=O)NCCNC(=O)c1cnc2c(n1)[nH]c(=N)[nH]c2=O | 28 | 4.552842 | N=c1[nH]c(=O)c2ncc(C(=O)NCCNC(=O)O)nc2[nH]1 | -1.252157 |
MALGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDEMANEFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPRPPMAIFELLDYIVNEPPPKLPSAVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGL | [NH3+]CC1(O)CN(C1)C(=O)c1ccc(c(c1Nc1ccc(cc1F)I)F)F | 0.0066 | 8.180456 | [NH3+]CC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1 | 1.073429 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1ccc(cc1)n1nncc1C1=C2[Ru]345678([C@H]1C3=C24)[C@@H]1C7=C6C5=C81 | 0.012 | 7.920819 | NS(=O)(=O)c1ccc(-n2nncc2C2=C3C4=C5[C@@H]2[Ru]3452678C3=C2C6C7=C38)cc1 | 0.906981 |
DPNQYYKIRSQAIHQLKVNGEDPYPHKFHVDISLTDFIQKYSHLQPGDHLTDITLKVAGRIHAKRASGGKLIFYDLRGEGVKLQVMANSRNYKSEEEFIHINNKLRRGDIIGVQGNPGKTKKGELSIIPYEITLLSPCLHMLPHLHFGLKDKETRYRQRYLDLILNDFVRQKFIIRSKIITYIRSFLDELGFLEIETPMMNIIPGGAVAKPFITYHNELDMNLYMRIAPELYHKMLVVGGIDRVYEIGRQFRNEGIDLTHNPEFTTCEFYMAYADYHDLMEITEKMVSGMVKHITGSYKVTYHPDGPEGQAYDVDFTPPFRRINMVEELEKALGMKLPETNLFETEETRKILDDICVAKAVECPPPRTTARLLDKLVGEFLEVTCINPTFICDHPQIMSPLAKWHRSKEGLTERFELFVMKKEICNAYTELNDPMRQRQLFEEQAKAKAAGDDEAMFIDENFCTALEYGLPPTAGWGMGIDRVAMFLTDSNNIKEVLLFPAMKPE | C[C@H]1CCC[C@@H](O1)C[C@@H]1OC(=O)c2c(C1)cc(cc2O)O | 3.3 | 5.481486 | C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1 | -0.656823 |
MDKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKNVVGARRSSWRVVSSIEQKTEGAEKKQQMAREYREKIETELRDICNDVLSLLEKFLIPNASQAESKVFYLKMKGDYYRYLAEVAAGDDKKGIVDQSQQAYQEAFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAELDTLEESYKDSTLIMQLLRDNLTLWTS | [NH3+]CC(=O)N[C@@]1(C)C/C=C/CCC#CCCCCC[C@@](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(C)C)CC(=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)C)CC(C)C)CC(=O)O)CC(C)C | 0.31 | 6.508638 | CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCCCCC#CCC/C=C/C[C@](C)(NC(=O)C[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O | 0.001662 |
GPAFEFAVAMMKRNSSTVKTEYGEFTMLGIYDRWAVLPRHSKPGPTILMNDQEVGVLDAKELVDKDGTNLELTLLKLNRNEKFRDIRGFLAKEEVEVNEAVLAINTSKFPNMYIPVGQVTEYGFLNLSGKPTKRMLMYNFPTKAGQCGGVLMSTGKVLGIHIGGNGRQGFSAALLKHYFN | N#C[C@@H]([C@H](C[C@@H]1CCC[NH2+][C@@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1)O | 1.13 | 5.946921 | N#C[C@H](O)[C@H](C[C@@H]1CCC[NH2+][C@@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1 | -0.358442 |
ADYDLKFGMNAGTSSNEYKAAEMFAKEVKEKSQGKIEISLYPSSQLGDDRAMLKQLKDGSLDFTFAESARFQLFYPEAAVFALPYVISNYNVAQKALFDTEFGKDLIKKMDKDLGVTLLSQAYNGTRQTTSNRAINSIADMKGLKLRVPNAATNLAYAKYVGASPTPMAFSEVYLALQTNAVDGQENPLAAVQAQKFYEVQKFLAMTNHILNDQLYLVSNETYKELPEDLQKVVKDAAENAAKYHTKLFVDGEKDLVTFFEKQGVKITHPDLVPFKESMKPYYAEFVKQTGQKGESALKQIEAINPHH | OC[C@H]([C@H]([C@@H]1O[C@@](O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O | 0.03 | 7.522879 | CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | 0.65187 |
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP | CSCC[C@@H](C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)[C@@H]([C@@H](O)C)NS(=O)(=O)CCC | 0.13 | 6.886056 | CCCS(=O)(=O)N[C@@H](C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(=N)N)cc1)[C@H](C)O | 0.243617 |
EIQLNNKVARKVRALYDFEAVEDNELTFKHGEIIIVLDDSDANWWKGENHRGIGLFPSDFVTTNLNIE | [NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCC[NH3+])CC(=O)O)CCCNC(=N)N)CO)CC(C)C | 3 | 5.522879 | CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)[NH3+])C(C)C)C(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)O | -0.630287 |
MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKSLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERA | O=C(c1nc([nH]c(=O)c1O)[C@@H]1CCCN1C(=O)c1c(Cl)cccc1Cl)NCCc1ccccc1 | 0.36 | 6.443697 | O=C(NCCc1ccccc1)c1nc([C@@H]2CCCN2C(=O)c2c(Cl)cccc2Cl)[nH]c(=O)c1O | -0.03997 |
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA | OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)F)O)n1ccc(nc1=O)NC(=O)c1ccccc1 | 46.419998 | 4.333295 | O=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@H]2O)c(=O)n1)c1ccccc1 | -1.392904 |
DGFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGFERVEGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLGKDVRFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKTFNVTIPAIPYEQLEELDDEGQVRFVLDAVIPAGIIEHQRTSYLDNRAIDTAQIQPYDGHVTLYMADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEHIQAIDEPIIAKVGEHMSRALGQIEADRT | CNC(=O)c1c(oc2c1c(C[NH+]1CCCCC1)c(cc2)O)c1ccc(cc1)O | 0.19 | 6.721246 | CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(C[NH+]3CCCCC3)c12 | 0.137961 |
PKALIVYGSTTGNTEYTAETIARELADAGYEVDSRDAASVEAGGLFEGFDLVLLGCSTWGDDSIELQDDFIPLFDSLEETGAQGRKVACFGCGASSYEYFCGAVDAIEEKLKNLGAEIVQDGLRIDGDPRAARDDIVGWAHDVRGAI | O=c1[nH]c(=O)c2c([nH]1)N(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)c1c(N2)cc(c(c1)C)C | 0.000003 | 11.585027 | Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2 | 3.256028 |
KDAWEIPRESLRLEVKLGFGEVWMGTWNGTTRVAIKTLEAQVMKKLRHEKLVQLYAVVSEEPIYIVMEYMSKGCLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL | CCC(=O)Nc1ccc2c(c1)c(ncn2)Nc1cccc(c1)Br | 0.12 | 6.920819 | CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 | 0.265902 |
GMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQ | Nc1ncnc2c1c(nn2C1CCCC1)C1=CC2=CC=N[C@@H]2N=C1 | 0.086 | 7.065502 | Nc1ncnc2c1c(C1=CC3=CC=N[C@@H]3N=C1)nn2C1CCCC1 | 0.358656 |
AEIYNKDGNKVDLYGKAVGLHYFSKGNGENSYGGNGDMTYARLGFKGETQINSDLTGYGQWEYNFQGNNSEGADAQTGNKTRLAFAGLKYADVGSFDYGRNYGVVYDALGYTDMLPEFGGDTAYSDDFFVGRVGGVATYRNSNFFGLVDGLNFAVQYLGKNERDTARRSNGDGVGGSISYEYEGFGIVGAYGAADRTNLQEAQPLGNGKKAEQWATGLKYDANNIYLAANYGETRNATPITNKFTNTSGFANKTQDVLLVAQYQFDFGLRPSIAYTKSKAKDVEGIGDVDLVNYFEVGATYYFNKNMSTYVDYIINQIDSDNKLGVGSDDTVAVGIVYQF | OC[C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)CC(=O)N)CCCNC(=N)N)[NH3+] | 1.8 | 5.744728 | N=C(N)NCCC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O | -0.488065 |
ESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH | NC(=O)c1ccc2c(n1)c(O)ccc2 | 10 | 5 | NC(=O)c1ccc2cccc(O)c2n1 | -0.965494 |
VKLAGNSSLCPVSGWAIYSKDNSIRIGSKGDVFVIREPFISCSPLECRTFFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSASACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNRLRTQESECACVNGSCFTVMTDGPSDGQASYKIFRIEKGKIVKSVEMNAPNYHYEECSCYPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDKTGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWTGTDNDFSIKQDIVGINEWSGYSGSFVQHPELTGLDCIRPCFWVELIRGRPKENTIWTSGSSISFCGVNSDTVGWSWPDGAELPFTID | OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)NC(=N)N)C(=O)O)O)O | 0.00165 | 8.782516 | CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | 1.459397 |
MDSVCPQGKYIHPQNNSICCTKCHKGTYLYNDCPGPGQDTDCRECESGSFTASENHLRHCLSCSKCRKEMGQVEISSCTVDRDTVCGCRKNQYRHYWSENLFQCFNCSLCLNGTVHLSCQEKQNTVCTCHAGFFLRENEC | O=C1c2cc3c(n2C(=S)N1CCC[NH+]1CCOCC1)cc(s3)c1cccc(c1)N(=O)=O | 0.27 | 6.568636 | O=C1c2cc3sc(-c4cccc([N+](=O)[O-])c4)cc3n2C(=S)N1CCC[NH+]1CCOCC1 | 0.040126 |
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPSKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT | COc1ccc2c3c1O[C@@H]1[C@]3(C=C[C@@H](C1)O)CC[N+](=C2)C | 0.702 | 6.153663 | COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N+](C)=C2 | -0.225905 |
ELRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNML | Brc1cccc(c1)c1nc2c(N)nc(nc2nc1N)N | 2.5 | 5.60206 | Nc1nc(N)c2nc(-c3cccc(Br)c3)c(N)nc2n1 | -0.579526 |
HHHHHLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT | COc1cc2onc(c2cc1NS(=O)(=O)c1cc(Cl)ccc1OC)C | 0.16 | 6.79588 | COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Cl)ccc1OC | 0.185807 |
IVNGEEAVPGSWPWQVSLQDKTGFHFCGGSLINENWVVTAAHCGVTTSDVVVAGEFDQGSSSEKIQKLKIAKVFKNSKYNSLTINNDITLLKLSTAASFSQTVSAVCLPSASDDFAAGTTCVTTGWGLTRY | OB([C@H](Cc1ccc(cc1)Cl)NC(=O)C)O | 1.2 | 5.920819 | CC(=O)N[C@@H](Cc1ccc(Cl)cc1)B(O)O | -0.375176 |
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH | Fc1cccc(c1C1=CC=C2C(=C(N=N2)c2cncc(n2)O[C@H]2C[NH2+]CCC32CC3)C1)F | 0.0004 | 9.39794 | Fc1cccc(F)c1C1=CC=C2N=NC(c3cncc(O[C@H]4C[NH2+]CCC45CC5)n3)=C2C1 | 1.853933 |
IPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQ | COc1ccc(cc1OC1CCCC1)[C@@H]1CNC(=O)C1 | 0.33 | 6.481486 | COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1 | -0.015744 |
ENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYSEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS | N=c1[nH]c(=O)c2c([nH]1)[nH]nn2 | 20 | 4.69897 | N=c1[nH]c(=O)c2nn[nH]c2[nH]1 | -1.158478 |
SKKILLPEPSIRSVMQKYLEDRGEVTFEKIFSQKLGYLLFRDFCLNHLEEARPLVEFYEEIKKYEKLETEEERVARSREIFDSYIMKELLACSHPFSKSATEHVQGHLGKKQVPPDLFQPYIEEICQNLRGDVFQKFIESDKFTRFCQWKNVELNIHLTMNDFSVHRIIGRGGFGEVYGCRKADTGKMYAMKCLDKKRIKMKQGETLALNERIMLSLVSTGDCPFIVCMSYAFHTPDKLSFILDLMNGGDLHYHLSQHGVFSEADMRFYAAEIILGLEHMHNRFVVYRDLKPANILLDEHGHVRISDLGLACDFSKKKPHASVGTHGYMAPEVLQKGVAYDSSADWFSLGCMLFKLLRGHSPFRQHKTKDKHEIDRMTLTMAVELPDSFSPELRSLLEGLLQRDVNRRLGCLGRGAQEVKESPFFRSLDWQMVFLQKYPPPLIPPTKGIKLLDSDQELYRNFPLTISERWQQEVAETVFDTINAETDRLEARKKAKNKHEEDYALGKDCIMHGYMSKMGNPFLTQWQRRYFYLFPNRLEWRGEGEAPQSLLTMEEIQSVEETQIKERKCLLLKIRGGKQFILQCDSDPELVQWKKELRDAYREAQQLVQRVPKMKNKP | O=C1NC(=C([C@@H](N1)c1ccc(c(c1)C(=O)NCc1nccc2c1cccc2)F)C(=O)NC1=CC2=CN=N[C@@H]2C=C1)C | 0.28 | 6.552842 | CC1=C(C(=O)NC2=CC3=CN=N[C@@H]3C=C2)[C@H](c2ccc(F)c(C(=O)NCc3nccc4ccccc34)c2)NC(=O)N1 | 0.03 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | C#CCCCn1c(Cc2cc(OC)c(c(c2Cl)OC)OC)nc2c1nc(F)nc2N | 30 | 4.522879 | C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21 | -1.271366 |
ESHWCYEVQAESSNYPCLVPVKWGGNCQKDRQSPINIVTTKAKVDKKLGRFFFSGYDKKQTWTVQNNGHSVMMLLENKASISGGGLPAPYQAKQLHLHWSDLPYKGSEHSLDGEHFAMEMHIVHEKEKGTSPEDEIAVLAFLVEAGTQVNEGFQPLVEALSNIPKPEMSTTMAESSLLDLLPKEEKLRHYFRYLGSLTTPTCDEKVVWTVFREPIQLHREQILAFSQKLYYDKEQTVSMKDNVRPLQQLGQRTVIKS | O=C(c1cc(cnc1Sc1ccccc1)S(=O)(=O)N)NCCc1ccccc1 | 0.064 | 7.19382 | NS(=O)(=O)c1cnc(Sc2ccccc2)c(C(=O)NCCc2ccccc2)c1 | 0.440918 |
PKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK | NC(=N)Nc1ccc(cc1)[C@@H](P(=O)(O)O)[NH3+] | 127 | 3.896196 | N=C(N)Nc1ccc([C@H]([NH3+])P(=O)(O)O)cc1 | -1.673119 |
VVPVLLFLLWVALLVPFGLLAAAPVAPSAQGLIALSAVVLVALLKPFADKMVPRFLLLSAASMLVMRYWFWRLFETLPPPALDASFLFALLLFAVETFSISIFFLNGFLSADPTDRPFPRPLQPEELPTVDILVPSYNEPADMLSVTLAAAKNMIYPARLRTVVLCDDGGTDQRCMSPDPELAQKAQERRRELQQLCRELGVVYSTRERNEHAKAGNMSAALERLKGELVVVFDADHVPSRDFLARTVGYFVEDPDLFLVQTPHFFINPDPIQRNLALGDRCPPENEMFYGKIHRGLDRWGGAFFCGSAAVLRRRALDEAGGFAGETITEDAETALEIHSRGWKSLYIDRAMIAGLQPETFASFIQQRGRWATGMMQMLLLKNPLFRRGLGIAQRLCYLNSMSFWFFPLVRMMFLVAPLIYLFFGIEIFVATFEEVLAYMPGYLAVSFLVQNALFARQRWPLVSEVYEVAQAPYLARAIVTTLLRPRSARFAVTAKDETLSENYISPIYRPLLFTFLLCLSGVLATLVRWVAFPGDRSVLLVVGGWAVLNVLLVGFALRAVAEKQQRRAAPRVQMEVPAEAQIPAFGNRSLTATVLDASTSGVRLLVRLPGVGDPHPALEAGGLIQFQPKFPDAPQLERMVRGRIRSARREGGTVMVGVIFEAGQPIAVRETVAYLIFGESAHWRTMREATMRPIGLLHGMARILWMAAASLPKTARDFMDEPARRRR | O[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3O[P@@](=O)(OC[C@H]2O[C@H]1n1cnc2c1[nH]c(=N)[nH]c2=O)O)O)n1cnc2c1[nH]c(=N)[nH]c2=O | 0.4 | 6.39794 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@@H]4CO[P@@](=O)(O)O[C@@H]5[C@@H](CO[P@](=O)(O)O[C@H]4[C@H]3O)O[C@@H](n3cnc4c(=O)[nH]c(=N)[nH]c43)[C@@H]5O)c2[nH]1 | -0.069304 |
ELRVGNRYRLGNKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAAKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLKF | O=C(c1csc(n1)NC(=O)c1ccccc1OC(F)(F)F)N[C@@H]1N=c2c(=N1)cc1c(c2)OC(O1)(F)F | 0.02 | 7.69897 | O=C(NC1N=c2cc3c(cc2=N1)OC(F)(F)O3)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1 | 0.764759 |
LVEPLTPSGTAPNQAQLRILKETELKRVKVLGSGAFGTVYKGIWVPEGETVKIPVAIKILNANVEFMDEALIMASMDHPHLVRLLGVCLSPTIQLVTQLMPHGCLLEYVHEHKDNIGSQLLLNWCVQIAKGMMYLEERRLVHRDLAARNVLVKSPNHVKITDFGLARLLEGDEKEYNADGGKMPIKWMALECIHYRKFTHQSDVWSYGVTIWELMTFGGKPYDGIPTREIPDLLEKGERLPQPPICTIDVYMVMVKCWMIDADSRPKFKELAAEFSRMARDPQRYLVIQGDD | C=Cc1cc2c(s1)c(ncn2)Nc1ccc(c(c1)Cl)OCc1cccc(c1)F | 0.066 | 7.180456 | C=Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 | 0.43235 |
MLSGLNHLTLAVSQLAPSVAFYQQLLGMTLHARWDSGAYLSCGDLWLCLSLDPQRRVTPPEESDYTHYAFSISEADFASFAARLEAAGVAVWKLNRSEGASHYFLDPDGHKLELHVGSLAQRLAACREQPYKGMVFFE | O=N(=O)C1=CN=N[C@@H]1c1cnc2n(c1)[nH]c(=O)c2Br | 4 | 5.39794 | O=c1[nH]n2cc([C@H]3N=NC=C3[N+](=O)[O-])cnc2c1Br | -0.710383 |
EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSA | CNC(=O)c1cc(N(=O)=O)c(cc1OC)N(C)C | 1.3 | 5.886056 | CNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC | -0.397462 |
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGGDIYH | COc1ccc2c(c1)S(=O)(=O)NC(=N2)c1c(O)c(nn(c1=O)CCC(C)C)c1ccccc1 | 33 | 4.481486 | COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3ccccc3)nn(CCC(C)C)c1=O)=N2 | -1.297902 |
NQPVNQPILAAAQSLHREATKWSSKGNDIIAAAKRMALLMAEMSRLVRGGSGTKRALIQCAKDIAKASDEVTRLAKEVAKQCTDKRIRTNLLQVCERIPTISTQLKILSTVKATMLGRTNISDEESEQATEMLVHNAQNLMQSVKETVREAEAASIKIRTDAGFTLRWVRKTPWYQ | OC[C@H](CO[P@@](=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O | 0.7 | 6.154902 | O=P(O)(O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O[P@@](=O)(O)OC[C@H](O)CO)[C@H](O)[C@H]1OP(=O)(O)O | -0.225111 |
NMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFDNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA | OC(=O)CC[C@@H](C(=O)O)C[P@](=O)(Cc1ccc(cc1)I)O | 0.03 | 7.522879 | O=C(O)CC[C@H](C[P@@](=O)(O)Cc1ccc(I)cc1)C(=O)O | 0.65187 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | CCCC(=O)NC1=C2CC(=C(C=C2N=N1)c1ccc(cc1)O)c1ccccc1 | 3.16 | 5.500313 | CCCC(=O)NC1=C2CC(c3ccccc3)=C(c3ccc(O)cc3)C=C2N=N1 | -0.644754 |
QEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLP | OC[C@H]1O[C@@]2(NC(=O)NC2=O)[C@@H]([C@H]([C@@H]1O)O)O | 3 | 5.522879 | O=C1NC(=O)[C@@]2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O | -0.630287 |
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR | O=C([C@@H]1C[NH2+]C[C@@H](C1)NS(=O)(=O)c1ccc(cc1)C)NCC(c1ccccc1)c1ccccc1 | 1.2 | 5.920819 | Cc1ccc(S(=O)(=O)N[C@H]2C[NH2+]C[C@@H](C(=O)NCC(c3ccccc3)c3ccccc3)C2)cc1 | -0.375176 |
RGSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV | Cc1ccccc1Nc1nc(nc2c1ncnc2NCC1CC1)N1CC[NH2+]CC1 | 0.21 | 6.677781 | Cc1ccccc1Nc1nc(N2CC[NH2+]CC2)nc2c(NCC3CC3)ncnc12 | 0.110096 |
SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRARSVRAKLLSQGGRAATCGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHS | C[C@@H]1CC[C@H](CC1)C(=O)N(c1ccc(cc1C(=O)O)Oc1ccccc1C(F)(F)F)C(C)C | 0.2 | 6.69897 | CC(C)N(c1ccc(Oc2ccccc2C(F)(F)F)cc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1 | 0.12368 |
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTF | CNC(=O)c1ccccc1OC1CCOCC1 | 38 | 4.420217 | CNC(=O)c1ccccc1OC1CCOCC1 | -1.337181 |
EFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPPFACEVKSFRFTPRVQRLNELEAMTRVRLDFLDQLAKFWELQGSTLKIPVVERKILDLYALSKIVASKGGFEMVTKEKKWSKVGSRLGYLPGKGTGSLLKSHYERILYPYELFQSGVSLMGVQMYTLQSFGEMADNFKSDYFNMPVHMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFPVKDGRRKILPEEEEYALSGWNLNNMPVLEQSVLAHINVDISGMKVPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPSHAAEQLEEVMRELAPELFESQPDLLHQLVTIMNPNVLMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQGYNFAEAVNFCTADWLPIGRQCVNHYRRLRRHCVFSHEELIFKMAADPECLDVGLAAMVCKELTLMTEEETRLRESVVQMGVLMSEEEVFELVPDDERQCSACRTTCFLSALTCSCNPERLVCLYHPTDLCPCPMQKKCLRYRYPLEDLPSLLYGVKVRAQSYDTWVSVMLEDAEDRKYPENDLFRKLR | CCNC(=O)c1c(=O)[nH]c2c(c1O)ccnc2 | 0.05 | 7.30103 | CCNC(=O)c1c(O)c2ccncc2[nH]c1=O | 0.509648 |
APITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATCINGVCWTVYHGAGTRTIASPKGPVIQMYTNVDQDLVGWPAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGLFRAAVCTRGVAKAVDFIPVENLETTMR | OCC[C@@H](B(O)O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC1CCCC1)Oc1nccc2c1cccc2 | 0.12 | 6.920819 | CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc2nccc3ccccc23)C[C@H]1C(=O)N[C@@H](CCO)B(O)O | 0.265902 |
AIVFAVLIAIYGVYLDQKIRSRIDGKVWQLPAAVYGRMVNLEPDMTISKNEMVKLLEATQYRQVSKMTRPGEFTVQANSIEMIRRPFDFPDSKEGQVRARLTFDGDHLATIVNMENNRQFGFFRLDPRLITMISSPNGEQRLFVPRSGFPDLLVDTLLATETQQLVKNLFLSKANEAYMALIMDARYSKDRILELYMNEVYLGQSGDNEIRGFPLASLYYFGRPVEELSLDQQALLVGMVLALERRNLVLRLLYDMLSARPQPAFMQLVRQELQAKLGDKVKDLSGVKIFTTFDSVAQDAAEKAAVEGIPALKKQRKLSDLETAIVVVDRFSGEVRAMVGGSEPQFAGYNRAMQARRSIGSLAKPATYLTALSQPKIYRLNTWIADAPIALRQPNGQVWSPQNDDRRYSESGRVMLVDALTRSMNVPTVNLGMALGLPAVTETWIKLGVPKDQLHPVPAMLLGALNLTPIEVAQAFQTIASGGNRAPLSALRSVIAEDGKVLYQSFPQAERAVPAQAAYLTLWTMQQVVQRGTGRQLGAKYPNLHLAGKTGTTNNNVDTWFAGIDGSTVTITWVGRDNNQPTKLYGASGAMSIYQRYLANQTPTPLNLVPPEDIADMGVDYDGNFVCSGGMRILPVWTSDPQSLCQQSE | O=C[C@H]([C@@H]1SC[C@@H]([C@H]([NH2+]1)C(=O)O)C)NC(=O)Cc1cccs1 | 22 | 4.657578 | C[C@H]1CS[C@@H]([C@@H](C=O)NC(=O)Cc2cccs2)[NH2+][C@@H]1C(=O)O | -1.185014 |
GLEKTVKEKLSFEGVGIHTGEYSKLIIHPEKEGTGIRFFKNGVYIPARHEFVVHTNHSTDLGFKGQRIKTVEHILSVLHLLEITNVTIEVIGNEIPILDGSGWEFYEAIRKNILNQNREIDYFVVEEPIIVEDEGRLIKAEPSDTLEVTYEGEFKNFLGRQKFTFVEGNEEEIVLARTFAFDWEIEHIKKVGLGKGGSLKNTLVLGKDKVYNPEGLRYENEPVRHKVFDLIGDLYLLGSPVKGKFYSFRGGHSLNVKLVKELAKKQK | ONC(=O)[C@H]([C@H](O)C)NC(=O)c1ccc(cc1)C#CC#Cc1ccc(cc1)N | 0.000026 | 10.585027 | C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO | 2.614949 |
APDSIDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKATGALLNLAPQNLVDCVSENDGCGGGYMTNAFQYVQRNRGIDSEDAYPYVGQDESCMYNPTGKAAKCRGYREIPEGNEAALKRAVAAVGPVSVAIDASLTSFQFYSAGVYYDENCSSDALNHAVLAVGYGIQAGNKHWIIKNSWGESWGNAGYILMARNKNNACGIANLASFPKM | N=CCNC(=O)[C@H](CC(C)C)[NH2+][C@H](C(F)(F)F)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)N | 0.0002 | 9.69897 | CC(C)C[C@H]([NH2+][C@@H](c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC=N | 2.046916 |
RKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLER | C[N@@H+]1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1cc(F)cc(c1Cl)N1CCCCC1=O)CNC(=O)c1ccc(s1)Cl | 0.0005 | 9.30103 | C[NH+]1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2Cl)CC1 | 1.791806 |
LRVIKRNGTVVPYTDDKITVAITKAFLAVEGGTAAASSRIHDTVRRLTEQVTATFKRRMPSGGTIHIEEIQDQVELALMRAGEQKVARDYVIYREARAAERKNAGAASDVAQPHPSIRITRADGSLSPLDMGRLNTIISEACEGLAEVDGALIERETLKNLYDGVAEKDVNTALVMTARTLVEREPNYSYVTARLLMDTLRAEALGFLGVAESATHHEMAELYAKALPAYIEKGAEFELVDAKLKEFDLEKLGKAIDHERDQQFTYLGLQTLYDRYFIHKDGIRFELPQIFFMRVAMGLAIEEKDREARAIEFYNLLSSFDYMSSTPTLFNAGTLRPQLSSCYLTTVPDDLSGIYGAIHDNAMLSKFAGGLGNDWTPVRALGSYIKGTNGKSQGVVPFLKVVNDTAVAVNAVCAYLETWHLDIEEFLELRKNTGDDRRRTHDMNTANWIPDLFMKRVFDDGSWTLFSPSDVPDLHDLYGKAFEERYEYYEALASYGKLKLHKVVQAKDLWRKMLSMLFETGHPWLTFKDPCNLRSPQQHVGVVHSSNLCTEITLNTNKDEIAVCNLGSINLVNHIVDGKLDTAKLEKTVKTAVRMLDNVIDINYYSVPQAQNSNFKHRPVGLGIMGFQDALYLQHIPYGSDAAIAFADQSMEAISYYAIQASCDLADERGAYQTFQGSLWSQGILPIDSEKKLIEERGAKYIEVDLSETLDWAPLRERVQKGIRNSNIMAIAPTATIANITGVSQSIEPTYQNLYVKSNLSGEFTVINPYLVRDLKARGLWDPVMVNDLKYYDGSVQQIERIPQDLKDLYATAFEVETRWIVEAASRRQKWIDQAQSLNLYIAGASGKKLDVTYRMAWFRGLKTTYYLRALAAT | O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)n1cnc2c1ncnc2N | 1.5 | 5.823909 | Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O1 | -0.437303 |
EVQLLESGGGVVQPGRSLRLSCTASGFTFNNYGMHWVRQTPGKGLEWLAVIWFDENNKYYADSVRGRFTISRDNSKNTLFLQMNSLKTEDTAMYYCARDISLVRDAFIYFDFWGLGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSC | [NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@@H]1CSSC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@H](CC)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@H](O)C)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)N1)CC(=O)N)[C@H](CC)C)CC1=NC=NC1)CC1=CN=C2[C@H]1C=CC=C2)CO)CC(=O)N | 0.07 | 7.154902 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@H](CC2=CN=C3C=CC=C[C@@H]23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 0.415968 |
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDQMAG | O=C(C1CC1)Nc1nc2n(n1)c(ccc2)c1ccc(cc1)C[NH+]1CCS(=O)(=O)CC1 | 17.5 | 4.756962 | O=C(Nc1nc2cccc(-c3ccc(C[NH+]4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1 | -1.1213 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNVIGRNLLTQIGATLNF | CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C | 0.0032 | 8.49485 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 | 1.274981 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT | O=C1N(CCc2c1n(nc2C(F)(F)F)c1cccc(c1)c1n[nH]c(=O)[nH]1)c1ccc(cc1)c1ccccc1S(=O)(=O)C | 0.0022 | 8.657578 | CS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3C2=O)cc1 | 1.379302 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | c1nc(NC2CC2)nc(c1)c1cnn2c1cccn2 | 0.12 | 6.920819 | c1cnn2ncc(-c3ccnc(NC4CC4)n3)c2c1 | 0.265902 |
QAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEETVSLWDCDRKFRVKIRGIDIPVLLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKKVQLLYYVNLLLIDHRFLLRRGEYVLHMWQISSFNADKLTSATNPDKENSMSISILLDNEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHIKERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHL | C[C@@H](c1cc2cccc(c2nc1c1cccnc1C)Cl)Nc1[nH]cnc2-c1ncn2 | 0.12 | 6.920819 | Cc1ncccc1-c1nc2c(Cl)cccc2cc1[C@H](C)Nc1[nH]cnc2ncnc1-2 | 0.265902 |
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA | CCCCCc1oc2c(c1)CN(C(=O)N2)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O | 33.400002 | 4.476254 | CCCCCc1cc2c(o1)NC(=O)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2 | -1.301257 |
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP | Oc1ccc(c(c1)O)C(=O)c1ccc(cc1O)O | 4 | 5.39794 | O=C(c1ccc(O)cc1O)c1ccc(O)cc1O | -0.710383 |
ANRTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFIYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSRQQTALVRNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRGNGC | OC(=O)[C@H](C[C@@]1(C[C@@H]2[C@H](O1)[C@H](O)[C@@H](CO2)O)C(=O)O)[NH3+] | 0.0077 | 8.113509 | [NH3+][C@@H](C[C@]1(C(=O)O)C[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O1)C(=O)O | 1.030511 |
AMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNKGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT | COc1ccc(c(c1)NC(=O)COc1ccccc1P(=O)(O)O)OC | 116 | 3.935542 | COc1ccc(OC)c(NC(=O)COc2ccccc2P(=O)(O)O)c1 | -1.647895 |
VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGWVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACALRKKATVFRQQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNAMKLVVQAGLFHGNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYLPEVAPVYFPALEKILELGRHEEQLQLREILERELYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFRVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESW | NC(=O)c1ccn(n1)c1nc(cnc1N)c1nn(c(n1)C1(CC1)c1ccccc1)C | 0.0063 | 8.20066 | Cn1nc(-c2cnc(N)c(-n3ccc(C(N)=O)n3)n2)nc1C1(c2ccccc2)CC1 | 1.086381 |
MNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSYKTEFDFSDYVKRKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGARPDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKFASKPASEFVKILDTFEKLKDLFTELQKKIY | N#Cc1ccc(cc1)[C@@H]1CN(C[C@@]21C(=O)N(C(=O)N2C)c1cc(Cl)cc(c1)Cl)c1ccc(cn1)C(=O)O | 0.0025 | 8.60206 | CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1 | 1.343711 |
MNVIAILNHMGVYFKEEPIRELHRALERLNFQIVYPNDRDDLLKLIENNARLCGVIFDWDKYNLELCEEISKMNENLPLYAFANTYSTLDVSLNDLRLQISFFEYALGAAEDIANKIKQTTDEYINTILPPLTKALFKYVREGKYTFCTPGHMGGTAFQKSPVGSLFYDFFGPNTMKSDISISVSELGSLLDHSGPHKEAEQYIARVFNADRSYMVTNGTSTANKIVGMYSAPAGSTILIDRNCHKSLTHLMMMSDVTPIYFRPTRNAYGILGGIPQSEFQHATIAKRVKETPNATWPVHAVITNSTYDGLLYNTDFIKKTLDVKSIHFDSAWVPYTNFSPIYEGKCGMSGGRVEGKVIYETQSTHKLLAAFSQASMIHVKGDVNEETFNEAYMMHTTTSPHYGIVASTETAAAMMKGNAGKRLINGSIERAIKFRKEIKRLRTESDGWFFDVWQPDHIDTTECWPLRSDSTWHGFKNIDNEHMYLDPIKVTLLTPGMEKDGTMSDFGIPASIVAKYLDEHGIVVEKTGPYNLLFLFSIGIDKTKALSLLRALTDFKRAFDLNLRVKNMLPSLYREDPEFYENMRIQELAQNIHKLIVHHNLPDLMYRAFEVLPTMVMTPYAAFQKELHGMTEEVYLDEMVGRINANMILPYPPGVPLVMPGEMITEESRPVLEFLQMLCEIGAHYPGFETDIHGAYRQADGRYTVKVLKE | O[C@@H]1[C@H](O[P@](=O)(OP(=O)(O)O)O)[C@H](O[C@H]1n1cnc2c1[nH]c(=N)[nH]c2=O)CO[P@](=O)(OP(=O)(O)O)O | 0.0128 | 7.89279 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O[P@@](=O)(O)OP(=O)(O)O)[C@H]3O)c2[nH]1 | 0.889013 |
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | FC[C@@]1(NC(=N)OC[C@@H]1F)c1cc(ccc1F)NC(=O)c1ccc(cn1)C#N | 0.077 | 7.113509 | N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)NC(=N)OC[C@@H]3F)c2)nc1 | 0.389432 |
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMVGTVNYMPPEAIKDISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ | COCCOCCOCCn1nc(c(c1CC)NC(=O)c1ccn2c1ccc1c2nc(nc1)Nc1ccc(cc1OC)N1CCN(CC1)C(=O)COC)CC | 0.00017 | 9.769551 | CCc1nn(CCOCCOCCOC)c(CC)c1NC(=O)c1ccn2c1ccc1cnc(Nc3ccc(N4CCN(C(=O)COC)CC4)cc3OC)nc12 | 2.092165 |
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)Cc1ccccc1Br)CC(=O)O)CC(C)C)[C@H](O)C | 1.8 | 5.744728 | 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](Cc2ccccc2Br)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2ON2C(=O)CNC(=O)[C@H](CCCC[NH3+])NC1=O | -0.488065 |
QEIKKLVDQNFKPLLEKYDVPGMAVGVIQNNKKYEMYYGLQSVQDKKAVNSNTIFELGSVSKLFTATAGGYAKNKGKISFDDTPGKYWKELKNTPIDQVNLLQLATYTSGNLALQFPDEVQTDQQVLTFFKDWKPKNPIGEYRQYSNPSIGLFGKVVALSMNKPFDQVLEKTIFPALGLKHSYVNVPKTQMQNYAFGYNQENQPIRVNPGPLDAPAYGVKSTLPDMLSFIHANLNPQKYPTDIQRAINETHQGRYQVNTMYQALGWEEFSYPATLQTLLDSNSEQIVMKPNKVTAISKEPSVKMYHKTGSTSGFGTYVVFIPKENIGLVMLTNKRIPNEERIKAAYVVLNAIK | OB(OP(=O)(O)O)CNS(=O)(=O)c1ccc(cc1C(F)(F)F)c1nnn[nH]1 | 0.00045 | 9.346787 | O=P(O)(O)OB(O)CNS(=O)(=O)c1ccc(-c2nnn[nH]2)cc1C(F)(F)F | 1.82114 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDCGY | N#CCCCOc1ccc(cc1)c1ccc(n1Cc1cccc(n1)N)c1ccccc1Cl | 0.42 | 6.376751 | N#CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1 | -0.082888 |
ISEGTTLKDLIYDMTTSGSGSGLPLLVQRTIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQEG | CCN(C(=O)c1ccc2c(c1)NC(=O)/C/2=C(/c1ccccc1)\Nc1ccc(cc1)C[NH+]1CCCCC1)C | 0.034 | 7.468521 | CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C[NH+]2CCCCC2)cc1)c1ccccc1 | 0.617023 |
YASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFST | CCC[N@@H+](Cc1ccccc1)Cc1ccc(cc1)NC(=O)Cc1ccc(cc1)S(=O)(=O)CC | 0.02 | 7.69897 | CCC[N@@H+](Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1 | 0.764759 |
FPYAETDVADLQARMTAGELDSTTLTQAYLQRIAALDRTGPRLRAVIELNPDALKEAAERDRERRDGRLRGPLHGIPLLLKDNINAAPMATSAGSLALQGFRPDDAYLVRRLRDAGAVVLGKTNLSEWANFRGNDSISGWSARGGQTRNPYRISHSPCGSSSGSAVAVAANLASVAIGTETDGSIVCPAAINGVVGLKPTVGLVSRDGIIPISFSQDTAGPMARSVADAAAVLTAIAGRDDADPATATMPGRAVYDYTARLDPQGLRGKRIGLLQTPLLKYRGMPPLIEQAATELRRAGAVVVPVELPNQGAWAEAERTLLLYEFKAGLERYFNTHRAPLRSLADLIAFNQAHSKQELGLFGQELLVEADATAGLADPAYIRARSDARRLAGPEGIDAALAAHQLDALVAPTTGVAWPIRSEGDDFPGESYSAAAVAGYPSLTVPMGQIDGLPVGLLFMGTAWSEPKLIEMAYAYEQRTRARRPPHF | OC[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H]1CCNC(=N)N1)NC(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(C)C)Cc1ccccc1 | 0.3 | 6.522879 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H]1CCNC(=N)N1)C(=O)N[C@H](CO)Cc1ccccc1 | 0.010792 |
SLTPPKTMFIVGSMLDTDWKVWKPMAGVYGMDGQFYSMIYFDANSEFKFGTKENEYIGINDNRVTVTDKAGAGVSGSDNFVVENAGWYLFYVKAAVKGDDYQFTITFYPAEVYLFGNTTGGSWAFNDEWKFTVPATKDGNFVSPAMTASGEVRMCFKTDLDWWRTEFTLHDGEIFYRDFNLIDSWTEKGDGYSIQGSAGNVIHLNFTAGTGEKK | OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO | 86.959999 | 4.06068 | OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O | -1.567672 |
HSDLTFCEIILMEMESHDAAWPFLEPVNPRLVSGYRRIIKNPMDFSTMRERLLRGGYTSSEEFAADALLVFDNCQTFNEDDSEVGKAGHIMRRFFESRWEEFY | Oc1ccc(c(c1)N(c1cn(c2c1cccc2)C(=O)C)C(=O)C)C | 24 | 4.619789 | CC(=O)N(c1cc(O)ccc1C)c1cn(C(C)=O)c2ccccc12 | -1.209239 |
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLATTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS | COc1cc2ncc(n2cc1c1cnn(c1)C)c1cccc(n1)N[C@H]1C[NH2+]CC1 | 0.0003 | 9.522879 | COc1cc2ncc(-c3cccc(N[C@@H]4CC[NH2+]C4)n3)n2cc1-c1cnn(C)c1 | 1.934028 |
MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIE | O[C@@H]1CO[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 3,600 | 2.443697 | Nc1ncnc2c1ncn2[C@@H]1OC[C@@H](O)[C@H]1O | -2.604285 |
LAFFRNMYDKYRDAFLSHLNEYSLEEEIKEHISKYYKLLFDYNCLGGKNNRGILVILIYEYVKNRINSSEWEKAACLAWCIEILQAAFLVADDIMDKGEMRRNKYCWYLLKDVETKNAVNDVLLLYNSIYKLIEIYLRNESCYVDVIATFRDATLKTIIGQHLDTNIFSDKYSEIDVNNINVPEQPVIDINMINFGVYKNIVIHKTAYYSFFLPIVCGMLLAGIAVDNLIYKKIEDISMLMGEYFQIHDDYLDIFGDSTKTGKVGSDIQNNKLTWPLIKTFELCSEPDKIKIVKNYGKNNLACVKVIDSLYEQYKIRKHYESYEKAQKAKILSAINELHHEGIEYVLKYLLEILF | CCCCCCCCCCCCN1C=C[NH+](C1)CC(P(=O)(O)O)P(=O)(O)O | 0.27 | 6.568636 | CCCCCCCCCCCCN1C=C[NH+](CC(P(=O)(O)O)P(=O)(O)O)C1 | 0.040126 |
ALFDYNATGDTEFDSPAKQGWMQDNTNNGSGVLTNADGMPAWLVQGIGGRAQWTYSLSTNQHAQASSFGWRMTTEMKVLSGGMITNYYANGTQRVLPIISLDSSGNLVVEFEGQTGRTVLATGTAATEYHKFELVFLPGSNPSASFYFDGKLIRDNIQPTASKQNMIVWGNGSSNTDGVAAYRDIKFEIQGDVIFRGPDRIPSIVASSVTPGVVTAFAEKRVGGGDPGALSNTNDIITRTSRDGGITWDTELNLTEQINVSDEFDFSDPRPIYDPSSNTVLVSYARWPTDAAQNGDRIKPWMPNGIFYSVYDVASGNWQAPIDVTDQVKERSFQIAGWGGSELYRRNTSLNSQQDWQSNAKIRIVDGAANQIQVADGSRKYVVTLSIDESGGLVANLNGVSAPIILQSEHAKVHSFHDYELQYSALNHTTTLFVDGQQITTWAGEVSQENNIQFGNADAQIDGRLHVQKIVLTQQGHNLVEFDAFYLAQQTPEVEKDLEKLGWTKIKTGNTMSLYGNASVNPGPGHGITLTRQQNISGSQNGRLIYPAIVLDRFFLNVMSIYSDDGGSNWQTGSTLPIPFRWKSSSILETLEPSEADMVELQNGDLLLTARLDFNQIVNGVNYSPRQQFLSKDGGITWSLLEANNANVFSNISTGTVDASITRFEQSDGSHFLLFTNPQGNPAGTNGRQNLGLWFSFDEGVTWKGPIQLVNGASAYSDIYQLDSENAIVIVETDNSNMRILRMPITLLKQKLTLS | OC[C@H]([C@H]([C@@H]1O[C@H](C[C@@H]([C@H]1NC(=O)C)NC(=N)N)C(=O)O)O)O | 52 | 4.283997 | CC(=O)N[C@@H]1[C@@H](NC(=N)N)C[C@H](C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -1.424508 |
SKFVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKFLPGFERVEDFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFSGLNSAVLASNDEMVLLPINEPVHGRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMYQSGGCGGFGKGNFSELFKSIEEY | O[C@@H]1CCCC(=O)[C@@H]1[C@@H](c1ccc(cc1Cl)S(=O)(=O)C)O | 0.00579 | 8.237322 | CS(=O)(=O)c1ccc([C@@H](O)[C@H]2C(=O)CCC[C@H]2O)c(Cl)c1 | 1.109885 |
TTNVALVGLARDLAARAETGKPIRIGLIGAGEMGTDIVTQVARMQGIEVGALSARRLPNTFKAIRTAYGDEENAREATTESAMTRAIEAGKIAVTDDNDLILSNPLIDVIIDATGIPEVGAETGIAAIRNGKHLVMMNVEADVTIGPYLKAQADKQGVIYSLGAGDEPSSCMELIEFVSALGYEVVSAGKGKNNPLNFDATPDDYRQEADRRNMNVRLLVEFIDGSKTMVEMAAIANATGLVPDIAGMHGPRASIDQLSHTLIPQAEGGVLSKSGVVDYSIGKGVSPGVFVVAKMDHPRLNERLEDLKIGKGPYFTFHRPYHLTSLEVPLTVARVVLHGKTDMVPLPKPVAEVCAVAKKDMQPGEHLDAIGQYCYRSWIMTVPEARAAKAIPCGLLQNGTVIAPIKKGELITYANAAPQPGSRIAELRALQDAMLG | O=C[N+](=O)CCCP(=O)(O)O | 2.39 | 5.621602 | O=C[N+](=O)CCCP(=O)(O)O | -0.566998 |
METVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTI | COc1cccc(c1)Oc1cccc(c1CNC(=N)NC(=O)c1ccc(cc1)C[C@@H](C(=O)O)[NH3+])N1CCCCC1 | 0.006 | 8.221848 | COc1cccc(Oc2cccc(N3CCCCC3)c2CNC(=N)NC(=O)c2ccc(C[C@H]([NH3+])C(=O)O)cc2)c1 | 1.099965 |
PVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | [NH3+]CCCC[C@@H](C(=O)O)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]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[NH2+]C)CCC(=O)N)C)CCCNC(=N)N | 8.7 | 5.060481 | C[NH2+]CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)[NH3+])[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)O)[C@@H](C)O | -0.926721 |
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | FCOc1cnc(cn1)C(=O)Nc1ccc(c(c1)[C@@]1(C)NC(=N)S[C@@H]([C@@H]1F)C)F | 0.005 | 8.30103 | C[C@H]1SC(=N)N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F | 1.150727 |
EQKTLEPVIKTYHQFEPDPTTCTSLITQRIHAPASVVWPLIRRFDNPERYKHFVKRCRLISGDGDVGSVREVTVISGLPASTSTERLEFVDDDHRVLSFRVVGGEHRLKNYKSVTSVNEFLNQDSGKVYTVVLESYTVDIPEGNTEEDTKMFVDTVVKLNLQKLGVAATSAPMHD | OC(=O)/C=C(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)/C | 4.504 | 5.346402 | CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2 | -0.743423 |
YGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE | OCC[NH+]1CCN(CC1)c1cc(nc(n1)C)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl | 0.001 | 9 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 1.598822 |
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGQRQKKVTFDRLQDLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKYGYGAKDVRNLSSRAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGGDIYH | CCc1cc(CC[C@@]2(CC(=C(C(=O)O2)Cc2nn3c(n2)nc(cc3C)C)O)C2CCCC2)cc(n1)CC | 0.007 | 8.154902 | CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1 | 1.057047 |
EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | COC(=O)c1ccccc1c1cccc(c1)C(=O)O | 200 | 3.69897 | COC(=O)c1ccccc1-c1cccc(C(=O)O)c1 | -1.799557 |
HMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASRLDLSGWFVAGYSGGDIYH | COc1c(CCc2ccc(cc2)NS(=O)(=O)C)cc(cc1C(C)(C)C)c1ccc[nH]c1=O | 0.001 | 9 | COc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C | 1.598822 |
SVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTG | C[NH2+]CC[N@@H+]1CC[C@@H](CC1)c1ccc2c(c1)[C@H](F)C(=N2)c1ccccc1OC | 0.465 | 6.332547 | C[NH2+]CC[NH+]1CCC(c2ccc3c(c2)[C@H](F)C(c2ccccc2OC)=N3)CC1 | -0.111226 |
MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLG | O[C@H]1CCCCC[C@H]1Cn1c(NCc2ccccc2Cl)nc2c1c(N)cc(c2)C(=O)N | 5 | 5.30103 | NC(=O)c1cc(N)c2c(c1)nc(NCc1ccccc1Cl)n2C[C@@H]1CCCCC[C@@H]1O | -0.77251 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLTDPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTKVILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYLEKE | CCCCn1c(Cc2cc(OC)c(c(c2)OC)OC)nc2c1ncnc2N | 4.2 | 5.376751 | CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21 | -0.723967 |
Subsets and Splits