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 |
|---|---|---|---|---|---|
HMSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE | Cc1nc(c(s1)CNc1nc(OCCc2ccccn2)nc(c1C)Cl)C | 0.002 | 8.69897 | Cc1nc(C)c(CNc2nc(OCCc3ccccn3)nc(Cl)c2C)s1 | 1.405838 |
NPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFL | Nc1scc(n1)c1nccc(c1)C(=O)N | 104.199997 | 3.982132 | NC(=O)c1ccnc(-c2csc(N)n2)c1 | -1.618027 |
IVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD | OC(=O)C[C@@H](C(=O)Nc1ccc(cc1)OCc1ccccc1)[NH3+] | 5.4 | 5.267606 | [NH3+][C@@H](CC(=O)O)C(=O)Nc1ccc(OCc2ccccc2)cc1 | -0.793937 |
PLVDMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | CNC(=O)c1nn(c2-c3nc(ncc3CC(c12)(C)C)Nc1ccc(cc1)N1CC[NH+](CC1)C)C | 0.045 | 7.346787 | CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc1-2 | 0.538982 |
PLESQYQVGPLLGSGGSGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHS | Brc1ccc2c(c1)c1nc([nH]c(=O)c1o2)c1ccccc1Cl | 0.017 | 7.769551 | O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(Br)cc12 | 0.810007 |
KKILLPEPSIRSVMQKYLEDRGEVTFEKIFSQKLGYLLFRDFCLKHLEEAKPLVEFYEEIKKYEKLETEEERLVCSREIFDTYIMKELLACSHPFSKSAIEHVQGHLVKKQVPPDLFQPYIEEICQNLRGDVFQKFIESDKFTRFCQWKNVELNIHLTMNDFSVHRIIGRGGFGEVYGCRKADTGKMYAMKCLDKKRIKMKQGETLALNERIMLSLVSTGDCPFIVCMSYAFHTPDKLSFILDLMNGGDLHYHLSQHGVFSEADMRFYAAEIILGLEHMHNRFVVYRDLKPANILLDEHGHVRISDLGLACDFSKKKPHASVGTHGYMAPEVLQKGVAYDSSADWFSLGCMLFKLLRGHSPFRQHKTKDKHEIDRMTLTMAVELPDSFSPELRSLLEGLLQRDVNRRLGCLGRGAQEVKESPFFRSLDWQMVFLQKYPPPLIPPRTKGIKLLDSDQELYRNFPLTISERWQQEVAETVFDTINAETDRLEARKKTKNKQLGHEEDYALGKDCIMHGYMSKMGNPFLTQWQRRYFYLFPNRLEWRGEGEAPQSLLTMEEIQSVEETQIKERKCLLLKIRGGKQFVLQCDSDPELVQWKKELRDAYREAQQLVQRVPKMKNKPRS | O=C([C@@H]1C(=NC(=O)N[C@H]1c1ccc(c(c1)C(=O)NCCc1c(C)cccc1C)F)C)NC1=CC2=CN=N[C@@H]2C=C1 | 0.28 | 6.552842 | CC1=NC(=O)N[C@@H](c2ccc(F)c(C(=O)NCCc3c(C)cccc3C)c2)[C@@H]1C(=O)NC1=CC2=CN=N[C@@H]2C=C1 | 0.03 |
MEAIPVKQFVKHIGELYSNNQHGFSEDFEEVQRCTADMNITAEHSNHPENKHKNRYINILAYDHSRVKLRPLPGSKHSDYINANYVDGYNKAKAYIATQGPLKSTFEDFWRMIWEQNTGIIVMITNLVEKGRRKCDQYWPTENSEEYGNIIVTLKSTKIHACYTVRRFSIRNTKQNERVVIQYHYTQWPDMGVPEYALPVLTFVRRSSAARMPETGPVLVHCSAGVGRTGTYIVIDSMLQQIKDKSTVNVLGFLKHIRTQRNYLVQTEEQYIFIHDALLEAILGK | COc1ccc(cc1C(=O)O)S(=O)(=O)NC(=O)c1sccc1SCc1ccc(c(c1)Cl)Cl | 0.5 | 6.30103 | COc1ccc(S(=O)(=O)NC(=O)c2sccc2SCc2ccc(Cl)c(Cl)c2)cc1C(=O)O | -0.131431 |
PVEEYLVHALQGSVSSGQAHSLASLAKTWSDNEGVLLTEKLKPVDYEYREEVHWMTHQPRVGRGSFGEVHRMKDKQTGFQCAVKKVRLEVFRVEELVACAGLSSPRIVPLYGAVREGPWVNIFMELLEGGSLGQLIKQMGCLPEDRALYYLGQALEGLEYLHTRRILHGDVKADNVLLSSDGSRAALCDFGHALCLQSLLTGDYIPGTETHMAPEVVMGKPCDAKVDIWSSCCMMLHMLNGCHPWTQYFRGPLCLKIASEPPPIREIPPSCAPLTAQAIQEGLRKEPVHRASAMELRRKVGKALQEVGGLKSPWKGEYKEPR | Fc1ccc2c(c1)c(nn2c1nccc(c1)C#C[C@]1(O)CCN(C1=O)C)C(=O)N | 0.00017 | 9.769551 | CN1CC[C@@](O)(C#Cc2ccnc(-n3nc(C(N)=O)c4cc(F)ccc43)c2)C1=O | 2.092165 |
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA | OC(=O)CCCn1c2ccccc2c2c1cccc2 | 0.57 | 6.244125 | O=C(O)CCCn1c2ccccc2c2ccccc21 | -0.167911 |
NPNYSFAGKTSSISDLKEVPRKNITLIRGLGHGEVYEGQVSPSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYG | COc1cc(Nc2nccc(n2)N2CCC[C@@H](C2)C(=O)NCc2ccc(cc2)C)cc(c1OC)OC | 0.174 | 6.759451 | COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1OC | 0.162453 |
KKWFSEFSIMWPGQAFSLKIKKILYETKSKYQNVLVFESTTYGKVLVLDGVIQLTEKDEFAYHEMMTHVPMTVSKEPKNVLVVGGGDGGIIRELCKYKSVENIDICEIDETVIEVSKIYFKNISCGYEDKRVNVFIEDASKFLENVTNTYDVIIVDSSDPIGPAETLFNQNFYEKIYNALKPNGYCVAQCESLWIHVGTIKNMIGYAKKLFKKVEYANISIPTYPCGCIGILCCSKTDTGLTKPNKKLESKEFADLKYYNYENHSAAFKLPAFLLKEIENI | [NH3+]CCC[S@@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C | 35 | 4.455932 | C[S@@H](CCC[NH3+])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | -1.314284 |
GPLGSMVATVKRTIRIKTQQHILPEVPPVENFPVRQWSIEIVLLDDEGKEIPATIFDKVIYHLHPTFANPNRTFTDPPFRIEEQGWGGFPLDISVFLLEKAGERKIPHDLNFLQESYEVEHVIQIPLNKPLLTEELAKSGST | C/C=C/C(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)C)CCC(=O)N)C)CCCNC(=N)N | 9.5 | 5.022276 | C/C=C/C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O | -0.951213 |
MKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSAVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTGSELYRQSLEIISRYLREQATGAADTAPMSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV | CCc1sc2c(c1c1ccc(c(c1C)Cl)OCC[N@@H+]1CC[N@H+](CC1)C)c(ncn2)O[C@@H](C(=O)O)Cc1ccccc1 | 0.03 | 7.522879 | CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccc(OCC[NH+]2CC[NH+](C)CC2)c(Cl)c1C | 0.65187 |
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA | OC[C@H]1O[C@@H](NC(=O)CCc2ccc(cc2)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O | 5.14 | 5.289037 | O=C(CCc1ccc(-c2ccccc2)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -0.780198 |
MQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTSPFVIYDMNSLMMGEDKIKFKHKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTEMSLHPLLQEIYKDLY | OC(=O)Cc1nn(nc1Cc1cccc(c1)OCCc1nc(oc1C)c1ccccc1)c1ccccc1 | 0.005 | 8.30103 | Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2CC(=O)O)c1 | 1.150727 |
SMKIDVVTIFPEYLQPVRQSLPGKAIDAGLVDVAVHDLRRWTHDVHKSVDDSPYGGGPGMVMKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWSTEDHLVIACGRYEGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVIIEAVLRLVPGVASLLEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQSRQRTIERRPDLL | NC1=NN=C(C1)c1ccc2c(c1)n(cc2)Cc1ccc(cc1)C[NH+]1CCCCC1 | 0.71 | 6.148742 | NC1=NN=C(c2ccc3ccn(Cc4ccc(C[NH+]5CCCCC5)cc4)c3c2)C1 | -0.22906 |
DLIHGEVLGKGFFGQAIKVTHKATGKVMVMKELIRCDEETQKTFLTEVKVMRSLDHPNVLKFIGVLYKDKKLNLLTEYIEGGTLKDFLRSMDPFPWQQKVRFAKGIASGMAYLHSMCIIHRDLNSHNCLIKLDKTVVVADFGLSRLIVKKRYTVVGNPYWMAPEMLNGKSYDETVDIFSFGIVLCEIIGQVYADPDCLPRTLDFGLNVKLFWEKFVPTDCPPAFFPLAAICCRLEPESRPAFSKLEDSFEALSLYLGELGIPLPAELEELDHTVSMQYG | OC[C@H](c1ccc(cc1)CN(C(=O)c1ccc(cc1)S(=O)(=O)Nc1ccccc1)C)O | 0.092 | 7.036212 | CN(Cc1ccc([C@H](O)CO)cc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 | 0.339879 |
GSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE | O=C(N1CCC[C@H]1c1[nH]c(=O)c(c(n1)C(=O)NCCOc1ccccc1)O)COc1ccccc1Cl | 0.5 | 6.30103 | O=C(NCCOc1ccccc1)c1nc([C@@H]2CCCN2C(=O)COc2ccccc2Cl)[nH]c(=O)c1O | -0.131431 |
TQFEERHLKFLQQLGKGGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM | Oc1ccc(c(c1)Cl)C1=Nc2ccccc2[C@@H]2C3=C1C=NC3=NC=C2 | 0.0008 | 9.09691 | Oc1ccc(C2=Nc3ccccc3[C@H]3C=CN=C4N=CC2=C43)c(Cl)c1 | 1.660949 |
PVLDAKTAALKRRSIRRYRKDPVPEGLLREILEAALRAPSAWNLQPWRIVVVRDPATKRALREAAFGQAHVEEAPVVLVLYADLEDALAHLDEVIHPGVQGERREAQKQAIQRAFAAMGQEARKAWASGQSYILLGYLLLLLEAYGLGSVPMLGFDPERVRAILGLPSRAAIPALVALGYPAEEGYPSHRLPLERVVLWR | O=c1[nH]c(=O)c2-c(n1)n(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)c1c(n2)cc(c(c1)C)C | 0.09 | 7.045757 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C | 0.345998 |
QTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL | OC(=O)/C=C/c1c(sc2c1cccc2)B(O)O | 0.04 | 7.39794 | O=C(O)/C=C/c1c(B(O)O)sc2ccccc12 | 0.571775 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLEDCGY | COCC#Cc1cccc(c1)[C@]1(NC(=N)N2C1=NCC(C2)(F)F)c1ccc(cc1)OC(F)F | 0.0776 | 7.110138 | COCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)NC(=N)N3CC(F)(F)CN=C32)c1 | 0.387271 |
LELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKLAMENYDYDTKSFESMQRLCDKYNRAIDSIHQLWKGTTQPMKLNTRPSTGLLRHILQQVYNHSVTDPEKLNSPEVYGETSFDLVAQMIDEIKMTDDDLFVDLGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKWYGKKHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFANMKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKGSVSWTGKPVSYYLHTIDRTILENYFSSLKN | C[N@@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCCNC(=O)Nc1ccc(cc1)C(C)(C)C | 0.0017 | 8.769551 | C[N@H+](CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 1.451086 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | CCCC(S(=O)(=O)C[C@H](C(=O)N[C@H]([C@@H](C[NH2+]Cc1cccc(c1)OC)O)Cc1ccccc1)NC(=O)OCc1ccccc1)CCC | 0.112 | 6.950782 | CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(OC)c1 | 0.285111 |
LTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLGVNG | O=CN1C[C@@H](CC[C@H]1C(=O)NC1CC[NH2+]CC1)[NH2+]OS(=O)(=O)O | 0.23 | 6.638272 | O=CN1C[C@H]([NH2+]OS(=O)(=O)O)CC[C@H]1C(=O)NC1CC[NH2+]CC1 | 0.084768 |
FRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCS | O=C(NCC(=O)C)OCc1ccccc1 | 0.8 | 6.09691 | CC(=O)CNC(=O)OCc1ccccc1 | -0.262288 |
MRVIFSEDHKLRNAKTELYGGELVPPFEAPFRAEWILAAVKEAGFDDVVAPARHGLETVLKVHDAGYLNFLETAWDRWKAAGYKGEAIATSFPVRRTSPRIPTDIEGQIGYYCNAAETAISPGTWEAALSSMASAIDGADLIAAGHKAAFSLCRPPGHHAGIDMFGGYCFINNAAVAAQRLLDKGAKKIAILDVDFHHGNGTQDIFYERGDVFFASLHGDPAEAFPHFLGYAEETGKGAGAGTTANYPMGRGTPYSVWGEALTDSLKRIAAFGAEAIVVSLGVDTFEQDPISFFKLTSPDYITMGRTIAASGVPLLVVMEGGYGVPEIGLNVANVLKGVAG | ONC(=O)CCCC[NH3+] | 0.17 | 6.769551 | [NH3+]CCCCC(=O)NO | 0.168928 |
EVQLVESGGGVVPPGRSLRLSCATSGFTFSNYGMHWVRQAPGKGLEWVAIIWYDGSRNFYAASVEGRFTISRDNSKNTLYLQMNSLRVEDTAVYYCARAAYYDTSGYGDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKS | NC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(=O)N)CC(=O)N)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C)CC(=O)N)CC(=O)N)C)CC(=O)N | 0.305 | 6.5157 | CC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O | 0.00619 |
NPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFASGLNSAVLASNDEMVLLPINEPVHGKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMQSGGCGGFGKGNFSELFK | COc1ccc(cc1)c1c(C)c(ccc1S(=O)(=O)C)C(=O)[C@@H]1C=NN(C1=O)C(C)(C)C | 0.007 | 8.154902 | COc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)[C@@H]3C=NN(C(C)(C)C)C3=O)c2C)cc1 | 1.057047 |
KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSL | CC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2c1cc(C(F)F)c(c2)c1cnn(c1)C | 18 | 4.744728 | CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1 | -1.129144 |
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CCC(=O)O)CC(=O)O | 2.2 | 5.657578 | CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O | -0.543935 |
VWGHTQLNRLSFLETVPVVPLRVSDESSEDRPTWSLPDIENVAITHKKPNGLVDTLAYRSVRTCRWLFDTFSLYRFGSITESKVISRCLFLETVAGVPGMVGGMLRHLSSLRYMTRDKGWINTLLVEAENERMHLMTFIELRQPGLPLRVSIIITQAIMYLFLLVAYVISPRFVHRFVGYLEEEAVITYTGVMRAIDEGRLRPTKNDVPEVARVYWNLSKNATFRDLINVIRADEAEHRVVNHTFADMHEKRLQNSVNPFVVLK | CCCCc1cc(=O)oc2c1ccc(c2O)O | 0.09 | 7.045757 | CCCCc1cc(=O)oc2c(O)c(O)ccc12 | 0.345998 |
MKILVIQGPNLNMLGHRDPRLYGMVTLDQIHEIMQTFVKQGNLDVELEFFQTNFEGEIIDKIQESVGSDYEGIIINPGAFSHTSIAIADAIMLAGKPVIEVHLTNIQAREEFRKNSYTGAACGGVIMGFGPLGYNMALMAMVNILAEMKAFQEAQKNN | OC(=O)C(CC(=O)O)(CC(=O)O)O | 2,500 | 2.60206 | O=C(O)CC(O)(CC(=O)O)C(=O)O | -2.502763 |
MGPSLDFALSLLRRNVRQVQTDQGHFTMLGVRDRLAVLPRHSQPGKTIWIEHKLVNILDAVELVDEQGVNLELTLITLDTNEKFRDITKFIPENISTASDATLVINTEHMPSMFVPVGDVVQYGFLNLSGKPTHRTMMYNFPTKAGQCGGVVTSVGKVIGIHIGGNGRQGFCAGLKRSYFA | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(cc1)F)CC(=O)[C@H](C(C)C)NC(=O)c1noc(c1)C | 1.67 | 5.777284 | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1 | -0.467194 |
TVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPPDYLNAAVALETSLAPEELLNHTQRIELQQGRRTLDLDIMLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW | O[C@@H]1[C@@H](CO[P@](=O)(C[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 18 | 4.744728 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)C[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.129144 |
SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLEVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCOC(=O)CCc1ccc(cc1)S(=O)(=O)N | 0.03 | 7.522879 | CCOC(=O)CCc1ccc(S(N)(=O)=O)cc1 | 0.65187 |
MQMFMQVYDEIQMFLLEELELKFDMDPNRVRYLRKMMDTTCLGGKYNRGLTVIDVAESLLSDGARRKRVLHDACVCGWMIEFLQAHYLVEDDIMDNSVTRRGKPCWYRHPDVTVQCAINDGLLLKSWTHMMAMHFFADRPFLQDLLCRFNRVDYTTAVGQLYDVTSMFDSNKLDPDVSQPTTTDFAEFTLSNYKRIVKYKTAYYTYLLPLVMGLIVSEALPTVDMGVTEELAMLMGEYFQVQDDVMDCFTPPERLGKVGTDIQDAKCSWLAVTFLAKASSAQVAEFKANYGSGDSEKVATVRRLYEEADLQGDYVAYEAAVAEQVKELIEKLRLCSPGFAASVETLWGKTYKRQK | OP(=O)(C(P(=O)(O)O)(Cc1cccnc1)O)O | 0.3 | 6.522879 | O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O | 0.010792 |
SFDQQGVFVKGYAMLGVTDEGESGFYRTTFNCNELPTDECLWAWQKNQDIPQLTSISWSPSSQRTEWVYVRLGYDITQYNFFLDQTEGMTDAETLRQRAEIRFLRALHYWYFLDLFGKAPFKEHFSNDLPVEKKGTELYTYIQNELNEIEADMYEPRQAPFGRADKAANWLLRARLYLNAGVYTGQTDYAKAEEYASKVIGSAYKLCTNYSELFMADNDENENAMQEIILPIRQDGVKTRNYGGSTYLVCGTRVAGMPRMGTTNGWSCIFARAAMVQKFFSNLEDVPMLPADVEIPTKGLDTDEQIDAFDAEHGIRTEDMIKAAGDDRALLYSGVGGGRRKIQTDAISGFTDGLSIVKWQNYRSDGKPVSHATYPDTDIPLFRLAEAYLTRAEAIFRQGGDATGDINELRKRANCTRKVQTVTEQELIDEWAREFYLEGRRRSDLVRFGMFTTNKYLWDWKGGAMNGTSVASYYNKYPIPVSDINNNRNMSQNEGYK | 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 | 89 | 4.05061 | 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 | -1.574128 |
QDNPAMPTSSGSEGNVKLCSLEEAQRIWKQKSAEIYPIMDKSSRTRLALIICNEEFDSIPRRTGAEVDITGMTMLLQNLGYSVDVKKNLTASDMTTELEAFAHRPEHKTSDSTFLVFMSHGIREGICGKKHSEQVPDILQLNAIFNMLNTKNCPSLKDKPKVIIIQACRGDSPGVVWFKD | OC[C@@H](NC(=O)[C@H](n1c(=O)c(NC(=O)c2ccc(cc2)Nc2cnc3c(n2)cccc3)cn(c1=O)C)C)CC(=O)O | 0.0056 | 8.251812 | C[C@H](C(=O)N[C@H](CO)CC(=O)O)n1c(=O)c(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cn(C)c1=O | 1.119174 |
MRIILLGAPGAGKGTQAQFIMEKYGIPQISTGDMLRAAVKSGSELGKQAKDIMDACKLVTDELVIALVKERIAQEDCRNGFLLDGFPRTIPQADAMKEAGINVDYVLEFDVPDELIVDRIVGRRVHAPSGRVYHVKFNPPKVEGKDDVTGEELTTRKDDQEECVRKRLVEYHQMTAPLIGYYSKEAEAGNTKYAKVDGTKPVAEVRADLEKILG | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(O[P@](=O)(O[P@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 2.5 | 5.60206 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | -0.579526 |
SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCCYGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNLNTYSKKYMLYPDFLCKGELKC | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])CC(C)C | 0.00357 | 8.447331 | CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O | 1.244518 |
ERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASR | O=[S@@](c1ccccc1O)CCCCP(=O)(O)O | 0.715 | 6.145694 | O=[S@](CCCCP(=O)(O)O)c1ccccc1O | -0.231014 |
ETRAHAEERLLKKLFSGYNKWSRPVANISDVVLVRFGLSIAQLIDVDEKNQMMTTNVWVKQEWHDYKLRWDPADYENVTSIRIPSELIWRPDIVLYNNADGDFAVTHLTKAHLFHDGRVQWTPPAIYKSSCSIDVTFFPFDQQNCTMKFGSWTYDKAKIDLVNMHSRVDQLDFWESGEWVIVDAVGTYNTRKYECCAEIYPDITYAFVIRRLPLFYTINLIIPCLLISCLTVLVFYLPSECGEKITLCISVLLSLTVFLLLITEIIPSTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHHRSPRTHTMPTWVRRVFLDIVPRLLLMKRFERSVKEDWKYVAMVIDRIFLWMFIIVCLLGTVGLFLPPW | C[N@@H+]1CCC[C@H]1c1cccnc1 | 0.0077 | 8.113509 | C[N@@H+]1CCC[C@H]1c1cccnc1 | 1.030511 |
KVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKK | CC[NH+]1[C@H](CC(=O)C)Sc2c1cc(O)cc2 | 0.18 | 6.744728 | CC[NH+]1c2cc(O)ccc2S[C@H]1CC(C)=O | 0.153014 |
SGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTL | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(C)C)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)CCCC[NH3+] | 49.599998 | 4.304518 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@H](C(=O)O)C(C)C | -1.411353 |
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS | Nc1ccc(nc1)Oc1c(Cl)cccc1Cl | 308 | 3.511449 | Nc1ccc(Oc2c(Cl)cccc2Cl)nc1 | -1.919772 |
MRQLLLISDLDNTWVGDQQALEHLQEYLGDRRGNFYLAYATGRSYHSARELQKQVGLMEPDYWLTAVGSEIYHPEGLDQHWADYLSEHWQRDILQAIADGFEALKPQSPLEQNPWKISYHLDPQACPTVIDQLTEMLKETGIPVQVIFSSGKDVDLLPQRSNKGNATQYLQQHLAMEPSQTLVCGDSGNDIGLFETSARGVIVRNAQPELLHWYDQWGDSRHYRAQSSHAGAILEAIAHFDFLS | OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O | 26,000 | 1.585027 | OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -3.154761 |
EVQLVESGGGLVQPGGSLRLSCAASGFTFSSYGMSWVRQAPGKGLELVASINSNGGSTYYPDSVKGRFTISRDNAKNSLYLQMNSLRAEDTAVYYCASGDYWGQGTTVTVSSASTKGPSVFPLAPGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK | [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)O)C(C)C)CC(=O)O)CCC(=O)O)C)Cc1ccccc1)Cc1ccccc1)C(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=NC=NC1)[NH3+])CC1=NC=NC1)CCC(=O)N | 0.0032 | 8.49485 | CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]([NH3+])CC1=NC=NC1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C | 1.274981 |
FGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQ | FC(Oc1ccc(cc1OCC1CC1)[C@@H](n1ccc(n1)c1cccc(c1)NC(=O)C)Cc1ccn(=O)cc1)F | 0.0005 | 9.30103 | CC(=O)Nc1cccc(-c2ccn([C@@H](Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OCC4CC4)c3)n2)c1 | 1.791806 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OS(=O)(=O)N)C | 0.68 | 6.167491 | CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12 | -0.21704 |
KKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEA | Clc1ccc2c(c1)[nH]c[n+](c2=O)C[C@]1(O)CCN(CC1)C(=O)C[C@@H](c1ccccc1)C | 1.838 | 5.735654 | C[C@@H](CC(=O)N1CCC(O)(C[n+]2c[nH]c3cc(Cl)ccc3c2=O)CC1)c1ccccc1 | -0.493881 |
QHGELQYLRQVEHIMRCGFKKEDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVRIWDANGSRDFLDSLGFSARQEGDLGPVYGFQWRHFGADYKDMDSDYSGQGVDQLQKVIDTIKTNPDDRRIIMCAWNPKDLPLMALPPCHALCQFYVVNGELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLQPGDFVHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVETIDDFKVEDFQIEGYNPHPTI | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(s1)N(Cc1ccc2c(c1)c(=O)[nH]c(n2)C)C | 0.029 | 7.537602 | Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1 | 0.661309 |
CSPGIWQLDTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSATVKAAWWAGIKQEFGIPNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKYSAGERIVDIIATD | OC(=O)[C@H](c1c(C)nc2c(c1c1cc(F)c3c(c1C)CCCO3)cccc2)OC(C)(C)C | 0.067 | 7.173925 | Cc1nc2ccccc2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O | 0.428164 |
MAMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFGLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSER | OC(=O)c1cccc(c1)c1cc(O)c(c(n1)C(=O)O)O | 0.0023 | 8.638272 | O=C(O)c1cccc(-c2cc(O)c(O)c(C(=O)O)n2)c1 | 1.366926 |
WEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEN | OCCc1c(cccc1c1n[nH]c(=O)c(c1)Nc1nn2c(c1)C[N@@H+](CC2)C)NC(=O)c1cc2c(s1)cccc2 | 0.0045 | 8.346787 | C[N@@H+]1CCn2nc(Nc3cc(-c4cccc(NC(=O)c5cc6ccccc6s5)c4CCO)n[nH]c3=O)cc2C1 | 1.180061 |
LPPKLLLVSFDGFRADYLKNYEFPHLQNFIKEGVLVEHVKNVFITKTFPNHYSIVTGLYEESHGIVANSMYDAVTKKHFSDSNDKDPFWWNEAVPIWVTNQLQENRSSAAAMWPGTDVPIHDTISSYFMNYNSSVSFEERLNNITMWLNNSNPPVTFATLYWEEPDASGHKYGPEDKENMSRVLKKIDDLIGDLVQRLKMLGLWENLNVIITSDHGMTQCSQDRLINLDSCIDHSYYTLIDLSPVAAILPKINRTEVYNKLKNCSPHMNVYLKEDIPNRFYYQHNDRIQPIILVADEGWTIVLNESSQKLGDHGYDNSLPSMHPFLAAHGPAFHKGYKHSTINIVDIYPMMCHILGLKPHPNNGTFGHTKCLLVDQWCI | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O | 129 | 3.88941 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -1.677469 |
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWKFTPLLCEIWD | O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O)C)C)C | 0.0079 | 8.102373 | C[C@H](CCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | 1.023372 |
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | OC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([NH3+])C)CO)C)CCCNC(=N)N | 0.541 | 6.266803 | C[C@H]([NH3+])C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O | -0.153373 |
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICD | OC[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)[C@@H](NC(=O)C[NH+]1CCOCC1)C)O)C | 2.262 | 5.645507 | COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](C)CO)cc1 | -0.551673 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | Nc1nc(sc1[C@@H](c1ccccc1)O)Nc1ccccc1 | 0.93 | 6.031517 | Nc1nc(Nc2ccccc2)sc1[C@H](O)c1ccccc1 | -0.30421 |
FEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGQGYSLFLVAAHQFGHALGLDHSSVPEALMYPMYRFTEGPPLHKDDVNGIRHLY | O=C1NC(=O)C(C(=O)N1)([NH+]1CCN(CC1)c1ncccn1)c1ccc(cc1)Oc1ccccc1 | 0.002 | 8.69897 | O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)([NH+]2CCN(c3ncccn3)CC2)C(=O)N1 | 1.405838 |
GPHSLRYFVTAVSRPGLGEPRYMEVGYVDDTEFVRFDSDAENPRYEPRARWMEQEGPEYWERETQKAKGNEQSFRVDLRTLLGYYNQSKGGSHTIQVISGCEVGSDGRLLRGYQQYAYDGCDYIALNEDLKTWTAADMAALITKHKWEQAGEAERLRAYLEGTCVEWLRRYLKNGNATLLRTDSPKAHVTHHSRPEDKVTLRCWALGFYPADITLTWQLNGEELIQDMELVETRPAGDGTFQKWASVVVPLGKEQYYTCHVYHQGLPEPLTLRW | OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(C)C)CCCNC(=N)N)Cc1ccccc1)CC(=O)O)C)[NH3+] | 0.06 | 7.221849 | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CO)C(=O)O | 0.458886 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTISLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKEE | [NH3+]CCOc1c(C)cc(cc1C)C(=O)Nc1cc(OCC)ccc1OCC | 1.3 | 5.886056 | CCOc1ccc(OCC)c(NC(=O)c2cc(C)c(OCC[NH3+])c(C)c2)c1 | -0.397462 |
NGNSLSAAELTCGMIMCLARQIPQATASMKDGKWERKKFMGTELNGKTLGILGLGRIGREVATRMQSFGMKTIGYDPIISPEVSASFGVQQLPLEEIWPLCDFITVHTPLLPSTTGLLNDNTFAQCKKGVRVVNCARGGIVDEGALLRALQSGQCAGAALDVFTEEPPRDRALVDHENVISCPHLGASTKEAQSR | COc1ccc(cc1Cl)NC(=O)C | 2,800 | 2.552842 | COc1ccc(NC(C)=O)cc1Cl | -2.534315 |
DTPANCTYLDLLGTWVFQVGSSGSQRDVNCSVMGPQEKKVVVYLQKLDTAYDDLGNSGHFTIIYNQGFEIVLNDYKWFAFFKYKEEGSKVTTYCNETMTGWVHDVLGRNWACFTGKKV | [NH3+]C[C@]1(C[C@@H]1c1ccc(cc1)c1ccc(cc1)C(F)(F)F)NC(=O)[C@H](CC)[NH3+] | 0.015 | 7.823909 | CC[C@H]([NH3+])C(=O)N[C@]1(C[NH3+])C[C@@H]1c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 | 0.844854 |
MKYILVTGGVISGIGKGIIASSIGTILKSCGLRVTAIKIDPYINIDAGTFSPYEHGEVFVLNDGGEVDLDLGNYERFLDINLYKDNNITTGKIYQHVINKERRGDYLGKTVQVVPHITDAVQEWVMNQAKVPVDGNKEEPQICVIELGGTIGDIEGMPFVEAFRQFQFKAKRENFCNIHVSLVPQLSATGEQKTKPTQNSVRALRGLGLSPDLIVCRSSTPIEMAVKEKISMFCHVNPEQVICIHDVSSTYRVPVLLEEQSIVKYFKERLHLPIGDSASNLLFKWRNMADRYERLQKICSIALVGKYTKLRDCYASVFKALEHSALAINHKLNLMYIDSIDLEKITETEDPVKFHEAWQKLCKADGILVPGGFGIRGTLGKLQAISWARTKKIPFLGVCLGMQLAVIEFARNCLNLKDADSTEFRPNAPVPLVIDMPEHNPGNLGGTMRLGIRRTVFKTENSILRKLYGDVPFIEERHRHRFEVNPNLIKQFEQNDLSFVGQDVDGDRMEIIELANHPYFVGVQFHPEFSSRPMKPSPPYLGLLLAATGNLNAYLQQ | O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=N)[nH]c1=O | 19.200001 | 4.716699 | N=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -1.147112 |
VTEQQKIDNDRKQFVSNVSHELRTPLTSLRSYIEALSDGAWKDPEVAPGFLKVTQEETDRMIRMINELLSLSRMDSGTTRVDMELVNINEMFNYVLDRFDMILKKDDNPAKYYTIKREFTKRDLWVEIDTDKFTQVLDNIMNNAIKYSPDGGVVTCRLLETHNQVIISISDQGLGIPRADLGHVFDRFFRVDKQGGTGLGLAISKEVVQMLGGRIWVDSVEGKGSTFYISLPYE | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(O)N)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 450 | 3.346787 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](N)(=O)O)[C@@H](O)[C@H]1O | -2.025333 |
DNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQGSVYKVSRLETTISTVVGA | [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[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)CC(C)C)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)[NH3+] | 871 | 3.059982 | CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)O | -2.209198 |
EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLS | NC1=CCC2=c3ccc(cc3=C(N(C2=C1)CCCCCCc1cnnn1CCNc1c2CCCCc2nc2c1cccc2)c1ccccc1)N | 0 | 12.387217 | NC1=CCC2=c3ccc(N)cc3=C(c3ccccc3)N(CCCCCCc3cnnn3CCNc3c4c(nc5ccccc35)CCCC4)C2=C1 | 3.770294 |
SPGIWQLDTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAAWWAGIKQMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKYSAGERIVDIIATDI | OC(=O)[C@H](c1c(C)nc2c(c1c1ccc3c(c1)CCCO3)CCCC2)OC(C)(C)C | 0.2 | 6.69897 | Cc1nc2c(c(-c3ccc4c(c3)CCCO4)c1[C@H](OC(C)(C)C)C(=O)O)CCCC2 | 0.12368 |
GEADCGLRPLFEKKSLEDKTERELLESYIDGR | CSc1nnc([nH]1)c1ccc(cc1)Cl | 1,000 | 3 | CSc1nnc(-c2ccc(Cl)cc2)[nH]1 | -2.247652 |
MWFGEFGGQYVPETLVGPLKELEKAYKRFKDDEEFNRQLNYYLKTWAGRPTPLYYAKRLTEKIGGAKVYLKREDLVHGGAHKTNNAIGQALLAKLMGKTRLIAETGAGQHGVATAMAGALLGMKVDIYMGAEDVERQKMNVFRMKLLGANVIPVNSGSRTLKDAINEALRDWVATFEYTHYLIGSVVGPHPYPTIVRDFQSVIGREAKAQILEAEGQLPDVIVACVGGGSNAMGIFYPFVNDKKVKLVGVEAGGKGLESGKHSASLNAGQVGVSHGMLSYFLQDEEGQIKPSHSIAPGLDYPGVGPEHAYLKKIQRAEYVAVTDEEALKAFHELSRTEGIIPALESAHAVAYAMKLAKEMSRDEIIIVNLSGRGDKDLDIVLKA | OC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)[NH3+] | 13 | 4.886056 | [NH3+][C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)O | -1.038541 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEETE | C[C@H](c1ccc(cc1)Cn1cc(ccc1=O)c1c(C)noc1C)O | 0.48 | 6.318759 | Cc1noc(C)c1-c1ccc(=O)n(Cc2ccc([C@@H](C)O)cc2)c1 | -0.120065 |
LSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFI | Fc1ccc(cc1)c1cnc2n(n1)c(nn2)C(c1ccc2c(c1)cccn2)(F)F | 0.00024 | 9.619789 | Fc1ccc(-c2cnc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cc1 | 1.996155 |
YCLTVMTLVAAAYTVALRYTRTTAEELYFSTTAVCITEVIKLLISVGLLAKETGSLGRFKASLSENVLGSPKELAKLSVPSLVYAVQNNMAFLALSNLDAAVYQVTYQLKIPCTALCTVLMLNRTLSKLQWISVFMLCGGVTLVQWKPAVVVAQNPLLGFGAIAIAVLCSGFAGVYFEKVLKSSDTSLWVRNIQMYLSGIVVTLAGTYLSDGAEIQEKGFFYGYTYYVWFVIFLASVGGLYTSVVVKYTDNIMKGFSAAAAIVLSTIASVLLFGLQITLSFALGALLVCVSIYLYGLPR | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=N)[nH]c1=O)COP(=O)(O)O | 6.3 | 5.200659 | N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.836855 |
KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG | C[C@@H]1CC(=O)Nc2c(N1)c(ccc2)c1ccc2c(c1)c(nn2C)C1CC1 | 0.033 | 7.481486 | C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2N1 | 0.625334 |
THRFVQKVEEMVQNHMTYSLQDVGGDANWQLVVEEGEMKVYRREVEENGIVLDPLKATHAVKGVTGHEVCNYFWNVDVRNDWETTIENFHVVETLADNAIIIYQTHKRVWPASQRDVLYLSVIRKIPALTENDPETWIVCNFSVDHDSAPLNNRCVRAKINVAMICQTLVSNQEISRDNILCKITYVANVNPGGWAPASVLRAVAKREYPKFLKRFTSYVQEKTAGKPILF | OCCS(=O)(=O)c1ccc(cc1)c1ccc(c(c1)[C@H]1C[C@H]1c1ccccn1)C1CCCC1 | 0.18 | 6.744728 | O=S(=O)(CCO)c1ccc(-c2ccc(C3CCCC3)c([C@H]3C[C@H]3c3ccccn3)c2)cc1 | 0.153014 |
VRLPGLAAMRQGTRLFTPEQGEDLREALRRRRGSFQTTCEVTSETTFAAARRLREKASALAALNFASAKNPGGGFLGGAQAQEEDLCRGSGLYFSLTSPQAEPYYAVNRQSHSALYTDHLIYSPQVPIFRDDAGQLLPAPVPVNIITAPAPNAGAVAQSRPEQLPQVLPTLRERARRVLGVAAWMEQTHLVLGAWGCGVFRNDPAGVARTFRELLEGEAQGAFEHVTFAVLDNHPQHPTLGAFRRELESLCLP | O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OC[C@H]2O[C@@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 1.78 | 5.74958 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | -0.484954 |
YGLTKDEFSTLDSIIRTHHTFPRSPNTCTSLIAHRVDAPAHAIWRFVRDFANPNKYKHFIKSCTIRVNKEIKVGTIREVSVVSGLPASTSVEILEVLDEEKRILSFRVLGGEHRLNNYRSVTSVNEFVVLKKRVYSVVLESYIVDIPQGNTEEDTRMFVDTVVKSNLQNLAVISTAS | OC(=O)/C=C(\C=C\[C@]1(O)C(=CC(=O)CC1(C)C)C)/C | 0.51 | 6.29243 | CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/C(C)=C\C(=O)O | -0.136944 |
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGA | CCC(NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2c1cccc2)c1ccc(cc1)NC(=O)C)(C)C | 6.2 | 5.207608 | CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1 | -0.832401 |
DTRPRFLEQVKHECHFFNGTERVRFLDRYFYHQEEYVRFDSDVGEYRAVTELGRPDAEYWNSQKDLLEQKRAAVDTYCRHNYGVGESFTVQRRVYPEVTVYPAKTQPLQHHNLLVCSVNGFYPGSIEVRWFRNGQEEKTGVVSTGLIQNGDWTFQTLVMLETVPRSGEVYTCQVEHPSLTSPLTVEWRA | SC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)CO)CCC(=O)N)CCC(=O)N)[C@H](O)C)[C@H](O)C)CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([NH3+])C | 0.3 | 6.522879 | CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)[NH3+])[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O | 0.010792 |
IASYAQELKLALHQYPNFPSEGILFEDFLPIFRNPGLFQKLIDAFKLHLEEAFPEVKIDYIVGLESRGFLFGPTLALALGVGFVPVRKAGKLPGECFKATYEKEYGSDLFEIQKNAIPAGSNVIIVDDIIATGGSAAAAGELVEQLEANLLEYNFVMELDFLKGRSKLNAPVFTLL | O[C@@H]1[C@@H](COP(=O)(O)O)[NH2+][C@@H]([C@@H]1O)COP(=O)(O)O | 8.7 | 5.060481 | O=P(O)(O)OC[C@H]1[NH2+][C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -0.926721 |
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ | CCn1c(O)cc(=O)n(c1=S)CC | 1,600 | 2.79588 | CCn1c(O)cc(=O)n(CC)c1=S | -2.378509 |
KGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@H]([C@H]1NC(=O)CCCCCCc3cc(C1)ccc3)O)CC1(O2)CCC1 | 0.017 | 7.769551 | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2 | 0.810007 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT | [NH3+]Cc1cccc(c1)c1cccc(c1)Oc1nc(Oc2cc(ccc2C(=O)O)N(C)C)c(c(c1F)N1CC[C@H](C1)[NH+](C)C)F | 0.025 | 7.60206 | CN(C)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(C[NH3+])c4)c3)c(F)c(N3CC[C@@H]([NH+](C)C)C3)c2F)c1 | 0.702632 |
GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE | Cc1ccc2c(c1)nc(n2c1ccncc1)CCN1C(=O)c2cccc3c2c(C1=O)ccc3 | 0.00044 | 9.356547 | Cc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccncc1 | 1.827397 |
PVDVSVSIFINKIYGVNTLEQTYKVDGYIVAQWTGKPRKTPGDKPLIVENTQIERWINNGLWVPALEFINVVGSPDTGNKRLMLFPDGRVIYNARFLGSFSNDMDFRLFPFDRQQFVLELEPFSYNNQQLRFSDIQVYTENIDNEEIDEWWIRGKASTHISDIRYDHLSSVQPNQNEFSRITVRIDAVRNPSYYLWSFILPLGLIIAASWSVFWLESFSERLQTSFTLMLTVVAYAFYTSNILPRLPYTTVIDQMIIAGYGSIFAAILLIIFAHHRQANGVEDDLLIQRCRLAFPLGFLAIGCVLVI | C[NH+](CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C | 158 | 3.801343 | C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | -1.733928 |
PYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLSKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPI | Clc1cc(C[N@@H+]2CCN([C@H](C2)C)C(=O)C2CCCC2)c(c(c1)NC(=O)c1cnc(nc1)C)C | 0.0007 | 9.154902 | Cc1ncc(C(=O)Nc2cc(Cl)cc(C[N@@H+]3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1 | 1.698126 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMK | ClC1=CC2=CC(=N[C@@H]2C=C1)C(=O)Nc1ccccc1NC(=O)c1nc2c(s1)C[N@@H+](CC2)C | 0.0074 | 8.130768 | C[N@@H+]1CCc2nc(C(=O)Nc3ccccc3NC(=O)C3=N[C@@H]4C=CC(Cl)=CC4=C3)sc2C1 | 1.041576 |
RALTPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLSSFALSWRSYKHTNSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTKCPNNSGQSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHRK | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)[C@H](O)C)CC(C)C)CC(C)C)CCC(=O)N)CCC(=O)N)CC(C)C)CC(C)C)CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)[NH3+])CCC(=O)N | 0.9 | 6.045757 | CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O | -0.295081 |
VPGEVEMVKGQPFDVGPRYTQLQYIGEGAYGMVSSAYDHVRKTRVAIKKISPFEHQTYCQRTLREIQILLRFRHENVIGIRDILRASTLEAMRDVYIVQDLMETDLYKLLKSQQLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLINTTCDLKICDFGLARIADPEHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINMKARNYLQSLPSKTKVAWAKLFPKSDSKALDLLDRMLTFNPNKRITVEEALAHPYLEQYYDPTDEPVAEEPFTFAMELDDLPKERLKELIFQETARFQPGV | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)I | 0.9 | 6.045757 | Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -0.295081 |
SRARQVELLLVADASMARKYGRGLQHYLLTLASIANRLYSHASIENHIRLAVVKVVVLGDKDKSLEVSKNAATTLKNFCKWQHQHNQLGDDHEEHYDAAILFTREDLCGHHSCDTLGMADVGTICSPERSCAVIEDDGLHAAFTVAHEIGHLLGLSHDDSKFCEETFGSTEDKRLMSSILTSIDASKPWSKCTSATITEFLDDGHGNCLLDLPRKQI | ONC(=O)[C@H]([C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1cccc(c1)O)[NH2+]CC1CC1 | 0.017 | 7.769551 | O=C(NO)[C@@H]([NH2+]CC1CC1)[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 0.810007 |
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | OC[C@H]1O[C@@H](Sc2ccc(cc2)C)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1c(F)c(F)c(c(c1F)F)N)O | 11 | 4.958607 | Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4c(F)c(F)c(N)c(F)c4F)nn3)[C@H]2O)cc1 | -0.99203 |
YLDRKLLTLEDKELGSGNFGTVKKGYYQMKVVKTVAVKILPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVN | CC(C1=C[C@@H]2C(=CC(=N2)C2=NN=C3[C@@H]2SC=C3)C=C1)(O)C | 0.0019 | 8.721247 | CC(C)(O)C1=C[C@H]2N=C(C3=NN=C4C=CS[C@@H]43)C=C2C=C1 | 1.420119 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESRSHHHH | N=C1OC[C@]2(N1)c1cc(ccc1O[C@@]1([C@@H]2OCCC1)C)c1cccnc1F | 0.076 | 7.119186 | C[C@]12CCCO[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cccnc3F)ccc1O2 | 0.393072 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | NC(=N)NCCC[C@@H]([C@@H](c1nc2c(s1)cccc2)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+] | 0.00016 | 9.79588 | N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1)[C@H](O)c1nc2ccccc2s1 | 2.109044 |
SEITLGKYLFERLKQVNVNTVFGLPGDFNLSLLDKIYEVEGMRWAGNANELNAAYAADGYARIKGMSCIITTFGVGELSALNGIAGSYAEHVGVLHVVGVPSISAQAKQLLLHHTLGNGDFTVFHRMSANISETTAMITDIATAPAEIDRCIRTTYVTQRPVYLGLPANLVDLNVPAKLLQTPIDMSLKPNDAESEKEVIDTILVLIKDAKNPVILADACCSRHDVKAETKKLIDLTQFPAFVTPMGKGSIDEQHPRYGGVYVGTLSKPEVKEAVESADLILSVGALLSDFNTGSFSYSYKTKNIVEFHSDHMKIRNATFPGVQMKFVLQKLLTAIADAAKGYKPVAVPARTPANAAVPASTPLKQEWMWNQLGNFLQEGDVVIAETGTSAFGINQTTFPNNTYGISQVLWGSIGFTTGATLGAAFAAEEIDPKKRVILFIGDGSLQLTVQEISTMIRWGLKPYLFVLNNDGYTIEKLIHGPKAQYNEIQGWDHLSLLPTFGAKDYETHRVATTGEWDKLTQDKSFNDNSKIRMIEVMLPVFDAPQNLVEQAKLT | NC(=O)C(=O)C | 44,000 | 1.356547 | CC(=O)C(N)=O | -3.301234 |
VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD | ClC1=CCC2=NC=CC2=C1 | 1,510 | 2.821023 | ClC1=CCC2=NC=CC2=C1 | -2.36239 |
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLP | N#Cc1c(ccc2c1sc(n2)NC(=O)C1CC1)Oc1ccc(c(c1)NC(=O)Nc1cccc(c1)C(F)(F)F)F | 0.049 | 7.309804 | N#Cc1c(Oc2ccc(F)c(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12 | 0.515273 |
PGSELISGGWFREENDQWPGQAMSLRVEKVLYDAPTKFQHLTIFESDPKGPWGTVMALDGCIQVTDYDEFVYHEVLGHTSLCSHPKPERVLIIGGGDGGVLREVLRHGTVEHCDLVDIDGEVMEQSKQHFPQISRSLADPRATVRVGDGLAFVRQTPDNTYDVVIIDTTDPAGPASKLFGEAFYKDVLRILKPDGICCNQGESIWLDLELIEKMSRFIRETGFASVQYALMHVPTYPCGSIGTLVCSKKAGVDVTKPLRPVEDMPFAKDLKYYDSEMHKASFALPRFARHINN | Nc1nccc2c1cccc2 | 460 | 3.337242 | Nc1nccc2ccccc12 | -2.031453 |
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.