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
|
|---|---|---|---|---|---|
ASNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYIYEFFSVDEFSASVLTGKLTTVFLPIVYTIVFVVALPSNGMALWVFLFRTKKKAPAVIYMANLALADLLSVIWFPLKIAYHIHGNNWIYGEALCNVLIGFFYANMYCSILFLTCLSVQRAWEIVNPMGHSRKKANIAIGISLAIWLLILLVTIPLYVVKQTIFIPALQITTCHDVLPEQLLVGDMFNYFLSLAIGVFLFPAFLTASAYVLMIRALADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLENSEKKRKRAIKLAVTVAAMYLICFTPSNLLLVVHYFLIKSQGQSHVYALYIVALCLSTLNSCIDPFVYYFVSHDFRDHAKNAL
|
CCCc1cc(F)ccc1[C@@H](c1ncc[nH]1)O
| 0.344 | 6.463441 |
CCCc1cc(F)ccc1[C@H](O)c1ncc[nH]1
| -0.027312 |
NLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE
|
Nc1ncnc(n1)Nc1ccccc1
| 1,200 | 2.920819 |
Nc1ncnc(Nc2ccccc2)n1
| -2.298413 |
RMSMVVSGLTPEEFMLVYKFARKHHITLTNLITEETTHVVMKTDAEFVCERTLKYFLGIAGGKWVVSYFWVTQSIKERKMLNEHDFEVRGDVVNGRNHQGPKRARESQDRKIFRGLEICCYGPFTNMPTDQLEWMVQLCGASVVKELSSFTLGTGVHPIVVVQPDAWTEDNGFHAIGQMCEAPVVTREWVLTSVALYQCQELDTYLIPQIP
|
C[C@H]([C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)[NH3+])O
| 12 | 4.920819 |
C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])COP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
| -1.016255 |
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
|
CCCCOC(=O)c1ccc(cc1)O
| 2.11 | 5.675717 |
CCCCOC(=O)c1ccc(O)cc1
| -0.532306 |
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
|
[NH3+][C@H](C(=O)O)Cc1c(C)onc1C(=O)O
| 0.0201 | 7.696804 |
Cc1onc(C(=O)O)c1C[C@H]([NH3+])C(=O)O
| 0.76337 |
MVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE
|
NC(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]1[NH2+]CCC1)CCC(=O)O)Cc1ccc(cc1)O)C
| 15 | 4.823909 |
C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
| -1.078382 |
DFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL
|
COC(=O)[C@@H]1C[C@@H]([NH2+][C@H]1[C@@H](NC(=O)C)CC(C)C)C(=O)O
| 0.041 | 7.387216 |
COC(=O)[C@@H]1C[C@H](C(=O)O)[NH2+][C@H]1[C@H](CC(C)C)NC(C)=O
| 0.5649 |
KTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP
|
[NH3+]Cc1c(N)nc2c(c1c1ccccc1Br)c(=O)n(c(=O)n2C)C
| 0.017 | 7.769551 |
Cn1c(=O)c2c(-c3ccccc3Br)c(C[NH3+])c(N)nc2n(C)c1=O
| 0.810007 |
RSVYFCGSIRGGREDQALYARIVSRLRRYGKVLTEHVADGDQFIHEQNLNWLQQADVVVAEVTQPSLGVGYELGRAVALGKPILCLFRPQSGRVLSAMIRGAADGSRFQVWDYAEGEVETMLDRYFEAYL
|
CC(=CCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)C
| 2.6 | 5.585027 |
CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
| -0.590446 |
SEDAGLVAEAEAVAAGWMLDFLCLSLCRAFRDGRSEDFRRTRNSAEAIIHGLSSLTACQLRTIYICQFLTRIAAGKTLDAQFENDERITPLESALMIWGSIEKEHDKLHEEIQNLIKIQAIAVCMENGNFKEAEEVFERIFGDPNSHMPFKSKLLMIISQKDTFHSFFQHFSYNHMMEKIKSYVNYVLSEKSSTFLMKAAAKVVE
|
[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)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)O)CC(C)C)CCCNC(=N)N)CCC(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)[C@H](O)C)CC(C)C)CC(C)C)[C@H](CC)C)[NH3+]
| 0.0751 | 7.12436 |
CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
| 0.396389 |
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAEEVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPEEDMDDVVDADEYLIPQ
|
C[NH+]1CCN(CC1)c1ccc(cc1)Nc1ncc2c(n1)n(C1CCCC1)c(n2)Nc1ccccc1
| 0.0004 | 9.39794 |
C[NH+]1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1
| 1.853933 |
VEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVFALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIRTTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITDGVDKDGNPCKVSLESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRAVEKGLPDLSVSRARATLHNWAIPVPGNPDHVYVWLDALTNYLTGSRLRVDESGKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLPKKIVAHGWWTKDRKKISLGNVFDPVEKAEEFGYDALKYFLLRESGFSDDGDYSDKNMIARLNGELADTLGNLVMRCTSAKINVNGEWPSPAAYTEEDESLIQLIKDLPGTADHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPWKLVKTDPERLRTVLYITLEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHRKGIENFEFGAVPPGTRLGPAVEVLFSKRST
|
FC1=N[C@@H]2C(=NC(=N2)NCCC[NH2+][C@@H]2CCOc3c2cc(Cl)cc3Cl)C=C1
| 0.01 | 8 |
FC1=N[C@H]2N=C(NCCC[NH2+][C@@H]3CCOc4c(Cl)cc(Cl)cc43)N=C2C=C1
| 0.957743 |
VAFTVDQMRSLMDKVTNVRNMSVIAHVDHGKSTLTDSLVQRAGIISAGITIKSTAISLYSEMSDEDVKEIKQKTDGNSFLINLIDSPGHVDFSSEVTAALRVTDGALVVVDTIEGVCVQTETVLRQALGERIKPVVVINKVDRALLELQVSKEDLYQTFARTVESVNVIVSTYADEVLGDVQVYPARGTVAFGSGLHGWAFTIRQFATRYAKKFGVDKAKMMDRLWGDSFFNPKTKKWTNKDTDAEGKPLERAFNMFILDPIFRLFTAIMNFKKDEIPVLLEKLEIVLKGDEKDLEGKALLKVVMRKFLPAADALLEMIVLHLPSPVTAQAYRAEQLYEGPADDANCIAIKNCDPKADLMLYVSKMVPTSDKGRFYAFGRVFAGTVKSGQKVRIQGPNYVPGKKDDLFIKAIQRVVLMMGRFVEPIDDCPAGNIIGLVGIDQFLLKTGTLTTSETAHNMKVMKFSVSPVVQVAVEVKNANDLPKLVEGLKRLSKSDPCVLTYMSESGEHIVAGTGELHLEICLQDLEHDHAGVPLKISPPVVAYRETVESESSQTALSKSPNKHNRIYLKAEPIDEEVSLAIENGIINPRDDFKARARIMADDYGWDVTDARKIWCFGPDGNGPNLVIDQTKAVQYLHEIKDSVVAAFQWATKEGPIFGEEMRSVRVNILDVTLHADAIRGGGQIIPTMRRATYAGFLLADPKIQEPVFLVEIQCPEQAVGGIYSVLNKKRGQVVSEEQRPGTPLFTVKAYLPVNESFGFTGELRQATGGQAFPQMVFDHWSTLGSDPLDPTSKAGEIVLAARKRHGMKEEVPGWQEYYDKL
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CC=C(C1)C(=O)N)CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O
| 37 | 4.431798 |
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
| -1.329756 |
APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV
|
N=CCNC(=O)[C@@H](NC(=O)c1cc(nn1C)C(C)(C)C)Cc1cccc(c1)c1nnc(o1)C[NH3+]
| 0.002 | 8.69897 |
Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnc(C[NH3+])o2)c1)C(=O)NCC=N
| 1.405838 |
SLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLGPVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTWKDAIRTILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKEGKNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEMGEEVLKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVKTATRVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMISKNLPLQVKANRVLISPANEVEIELDAIYPGENIQINLEISTDGKEWKTVDLLSAGLQKAPVKFVRFQFVLTIEK
|
CCCCNC1=N[C@H]2[C@@H](S1)O[C@@H]([C@H]([C@@H]2O)O)CO
| 0.35 | 6.455932 |
CCCCNC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1
| -0.032127 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLD
|
Fc1ccc(cc1)c1ncoc1c1ccc2n(c1)c(nn2)C(C)C
| 0.005 | 8.30103 |
CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
| 1.150727 |
SLFELGKMILQETGKNPAKSYGAYGCNCGVLGRGQPKDATDRCCYVHKCCYKKLTGCDPKKDRYSYSWKDKTIVCGENNPCLKELCECDKAVAICLRENLGTYNKKYRYHLKPFCKKADPC
|
OC(=O)/C=C/c1ccc(cc1)O
| 150 | 3.823909 |
O=C(O)/C=C/c1ccc(O)cc1
| -1.719461 |
MQAKPQIPKDKSKVAGYIEIPDADIKEPVYPGPATPEQLNRGVSFAEENESLDDQNISIAGHTFIDRPNYQFTNLKAAKKGSMVYFKVGNETRKYKMTSIRDVKPTDVEVLDEQKGKDKQLTLITCDDYNEKTGVWEKRKIFVATEVK
|
O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)CNC(=O)c1ccccc1S
| 6.11 | 5.213959 |
O=C(CNC(=O)c1ccccc1S)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2
| -0.828329 |
ITGGSSAVAGQWPWQVSITYEGVHVCGGSLVSEQWVLSAAHCFPSEHHKEAYEVKLGAHQLDSYSEDAKVSTLKDIIPHPSYLQEGSQGDIALLQLSRPITFSRYIRPISLPAAQASFPNGLHCTVTGWGHVAPSVSLLTPKPLQQLEVPLISRETCNSLYNIDAKPEEPHFVQEDMVCAGYVEGGKDACQGDSGGPLSCPVEGLWYLTGIVSWGDACGARNRPGVYTLASSYASWIQSKVTELQPR
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](c1nc2c(o1)cccc2)O)CCCC[NH3+])CCc1ccccc1)NC(=O)OCc1ccccc1
| 5.78 | 5.238072 |
[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])[C@H](O)c1nc2ccccc2o1
| -0.812871 |
GITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVK
|
O=C(CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CC(=O)O)C)C)C)CC1=NC=NC1)NCC(=O)NCC(=O)N
| 4.7 | 5.327902 |
C[C@H](NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@@H](CC1=NC=NC1)C(=O)NCC(=O)NCC(=O)NCC(N)=O
| -0.755283 |
QKQQSERLGTEAIPKLLRSLSIPAMIGMFVMALYNVVDTIFISYAVGIEGVAGVTIAFPIMMIMMSMAGALGIGGASVISRRLGERRGEEANQVFGNILTVILVLSVIGFISAFTLLGPALQLFGATSVTQGYATDYLFPILLGSIFFFFAFAANNIIRSEGNATFAMVTMIVPAVLNILLDVLFIFGLNMGVLGASIATVIAQASVTGLVLRYFLTGKSTLSLHWSDLRMKGSVIKEVCLVGLPAFVQQSSASLMMIAINSMLLRFGSDFYVGVFGLVQRIMMFVMMPMMGIMQAMQPIVGYNYGAKQYSRLRETVMLGFKVATIFSIGIFALLMLFPEALLRVFTADREVIQAGVSAMHILFCVTFLIGAQIVAGGLYQSLGKPKQALILSLSRQIIFLIPLVLILPHIFGLSGVWWAFPIADVLSFILTVVLLYRDRNVFFLK
|
COc1ccc(cc1OC)CC[N@@H+](CCC[C@@](c1ccc(c(c1)OC)OC)(C(C)C)C#N)C
| 200 | 3.69897 |
COc1ccc(CC[N@H+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
| -1.799557 |
QFPQFHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTPYYVAPEVLGPEKYDKSCDMWSLGVIMYILLCGYPPFYSNHGLAISPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEDK
|
C[NH+](CCNC(=O)c1csc(n1)NC(=O)c1ccc2c(c1)[C@@H]1[C@@H](C)CNC(=O)C1=N2)C
| 0.034 | 7.468521 |
C[C@H]1CNC(=O)C2=Nc3ccc(C(=O)Nc4nc(C(=O)NCC[NH+](C)C)cs4)cc3[C@@H]21
| 0.617023 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDEMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
|
C[NH+](CC(=O)Nc1ccc2c(c1)c1ccccc1c(=O)[nH]2)C
| 0.219 | 6.659556 |
C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
| 0.098412 |
QVQLLESGAELVKPGASVKLSCKASGYTFTSYWMHWVKQRPGRGLEWIGMIDPNSGGTKYNEKFKSKATLTVDKPSNTAYMQLSSLTSEDSAVYYCTRRDMDYWGAGTTVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKIVPKS
|
CCC1=C(C)C2=N[C@@H]1CC1=N[C@@H](C(=C1C)CC)CC1=N[C@@H](CC3=N[C@H](C2)C(=C3CCC(=O)O)C)C(=C1C)CCC(=O)O
| 0.0207 | 7.68403 |
CCC1=C(C)C2=N[C@@H]1CC1=N[C@@H](CC3=N[C@H](CC4=N[C@H](C2)C(CC)=C4C)C(C)=C3CCC(=O)O)C(CCC(=O)O)=C1C
| 0.755181 |
GILENLYFQGKKCKYSFKCVNSLKEDHNQPLFGVQFNWHLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRL
|
N#Cc1c(cc2-c3cc4OCOc4cc3CCn2c1=N)c1ccc(c(c1)OC)OC(C)C
| 11.58 | 4.936291 |
COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)ccc1OC(C)C
| -1.006336 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
COc1cc2/C(=C/[C@@H]3C=NC=N3)/C(=O)Nc2cc1
| 0.13 | 6.886056 |
COc1ccc2c(c1)/C(=C/[C@@H]1C=NC=N1)C(=O)N2
| 0.243617 |
EDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMNIKKEICINKMLNHENVVKFYGHRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLK
|
O=c1[nH]cnc2c1c1CCCCc1s2
| 52 | 4.283997 |
O=c1[nH]cnc2sc3c(c12)CCCC3
| -1.424508 |
MAISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGAAIQKFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSRETNVVLKPGMTFTIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLRKDDTIPAIISHDE
|
O=C(C(=O)NC1CCCC1)Nc1nccs1
| 0.067 | 7.173925 |
O=C(Nc1nccs1)C(=O)NC1CCCC1
| 0.428164 |
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWD
|
C[C@H](c1ccc2c(c1)cccc2)NC(=O)c1c(onc1c1ccccc1Cl)C(C)C
| 0.57 | 6.244125 |
CC(C)c1onc(-c2ccccc2Cl)c1C(=O)N[C@H](C)c1ccc2ccccc2c1
| -0.167911 |
GHMPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLTDPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTKVILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYL
|
CC(c1cc(c(cc1CC#N)O)C(=O)n1cc2c(c1)cccc2)C
| 0.97 | 6.013228 |
CC(C)c1cc(C(=O)n2cc3ccccc3c2)c(O)cc1CC#N
| -0.315935 |
DKICLGHHAVSNGTKVNTLTERGVEVVNATETVERTNIPRICSKGKRTVDLGQCGLLGTITGPPQCDQFLEFSADLIIERREGSDVCYPGKFVNEEALRQILRESGGIDKEAMGFTYSGIRTNGATSSCRRSGSSFYAEMKWLLSNTDNAAFPQMTKSYKNTRKNPALIVWGIHHSGSTAEQTKLYGSGNKLVTVGSSNYQQSFVPSPGARTQVNGQSGRIDFHWLMLNPNDTVTFSFNGAFIAPDRASFLRGKSMGIQSGVQVDADCEGDCYYSGGTIISNLPFQNIDSRAVGKCPRYVKQRSLLLATGMKNVPE
|
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O
| 0.16 | 6.79588 |
CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
| 0.185807 |
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT
|
CCC1=C[C@H]2C[C@@H](C1)C1=C(C2)N(C)C2=CC(=CCC2=C1N)Cl
| 0.0592 | 7.227678 |
CCC1=C[C@@H]2CC3=C(C(N)=C4CC=C(Cl)C=C4N3C)[C@H](C1)C2
| 0.462624 |
SMIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLNKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYD
|
Nc1nnc(s1)CC=S
| 8.02 | 5.095826 |
Nc1nnc(CC=S)s1
| -0.904062 |
HRTQLWFHGRISREESQRLIGQQGLVDGLFLVRESQRNPQGFVLSLCHLQKVKHYLILPSEEEGRLYFSMDDGQTRFTDLLQLVEFHQLNRGILPCLLRHCCTRVAL
|
OC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CSCC(=O)N2)C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC1=O)Cc1ccc(cc1)CC(=O)O)CC(=O)O)CC(=O)N
| 0.22 | 6.657578 |
NC(=O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(CC(=O)O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)CC[C@H](NC1=O)C(=O)N[C@H](C(N)=O)CSCC(=O)N2
| 0.097144 |
GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNEEGSEEKGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT
|
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)COP(=O)(O)O)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)[NH3+])CCCNC(=N)N
| 6.6 | 5.180456 |
C[C@@H](O)[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCC(N)=O)[C@@H](C)O)C(=O)O
| -0.849807 |
ACVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKMLVAVKALKESESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRSHGPDAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVVKIGDFGMSRDIYSTDYYRVGGRTMLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDVL
|
O=C(Nc1cc(nn1c1ccccc1)C(C)(C)C)COC(=O)c1ccc(cc1)n1cnnn1
| 0.003 | 8.522879 |
CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)n(-c2ccccc2)n1
| 1.292949 |
YSTAVLNCLKNLDLWCFDVFSLNQAADDHALRTIVFELLTRHNLISRFKIPTVFLMSFLDALETGYGKYKNPYHNQIHAADVTQTVHCFLLRTGMVHCLSEIELLAIIFAAAIHDYEHTGTTNSFHIQTKSECAIVYNDRSVLENHHISSVFRLMQDDEMNIFINLTKDEFVELRALVIEMVLATDMSCHFQQVKTMKTALQQLERIDKPKALSLLLHAADISHPTKQWLVHSRWTKALMEEFFRQGDKEAELGLPFSPLCDRTSTLVAQSQIGFIDFIVEPTFSVLTDVAEKSVQVVSFRSTWVKRIQENKQKWKERAAS
|
COc1c(OC)ccc2c1ncnc2N[C@H](CC1=NN=C(C1)C)C
| 0.0091 | 8.040958 |
COc1ccc2c(N[C@@H](C)CC3=NN=C(C)C3)ncnc2c1OC
| 0.984001 |
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK
|
CC[C@@H](CNC(=O)C[P@@](=O)([C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC(C)C)O)C
| 0.11 | 6.958607 |
CC[C@H](C)CNC(=O)C[P@](=O)(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
| 0.290128 |
SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
CCn1cnc2c1nc(N[C@@H]1CCCC[C@@H]1[NH3+])nc2Nc1cccc(c1)Cl
| 0.224 | 6.649752 |
CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3[NH3+])nc21
| 0.092127 |
SGNPLVYLDVDANGKPLGRVVLELKADVVPKTAENFRALCTGEKGFGYKGSTFHRVIPSFMCQAGDFTNHNGTGGKSIYGSRFPDENFTLKHVGPGVLSMANAGPNTNGSQFFICTIKTDWLDGKHVVFGHVIEGMDVVKKIESFGSKSGRTSKKIVITDCGQLS
|
CC[C@@H]1NC(=O)[C@H]([C@@H]([C@@H](C/C=C/CCCN2CC=Cc3c2cccc3)C)O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@]2(C)ON2C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)CN(C1=O)C)C)CC(C)C)C(C)C)C)CC(C)C)C
| 0.298 | 6.525784 |
CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/CCCN2CC=Cc3ccccc32)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@]2(C)ON2C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
| 0.012654 |
PRIKKFAIYRWDPDKTGDKPHMQTYEIDLNNCGPMVLDALIKIKNEIDSTLTFRRSCREGICGSCAMNINGGNTLACTRRIDTNLDKVSKIYPLPHMYVIKDLVPDLSNFYAQYKSIEPYLKKKDESQEGKQQYLQSIEEREKLDGLYECILCACCSTSCPSYWWNGDKYLGPAVLMQAYRWMIDSRDDFTEERLAKLQDPFSLYRCHTIMNCTGTCPKGLNPGKAIAEIKKMMATYKE
|
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C
| 45.900002 | 4.338187 |
CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
| -1.389768 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
Nc1cncc(n1)Cl
| 350 | 3.455932 |
Nc1cncc(Cl)n1
| -1.955363 |
ECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDGTVNYMPPEAIKDMISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ
|
O=C(c1ccc(cc1)c1cnc2n1nc(NC1CCCCC1)cc2NCC1CCOCC1)NC1CC1
| 0.0066 | 8.180456 |
O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(NC4CCCCC4)nn23)cc1
| 1.073429 |
APDIPLANVKAHLTQLSTIAANNGGNRAHGRPGYKASVDYVKAKLDAAGYTTTLQQFTSGGATGYNLIANWPGGDPNKVLMAGAHLDSVSSGAGINDNGSGSAAVLETALAVSRAGYQPDKHLRFAWWGAEELGLIGSKFYVNNLPSADRSKLAGYLNFDMIGSPNPGYFVYDDDPVIEKTFKNYFAGLNVPTEIETEGDGRSDHAPFKNVGVPVGGLFTGAGYTKSAAQAQKWGGTAGQAFDRCYHSSCDSLSNINDTALDRNSDAAAHAIWTLSS
|
CSCC[C@H]([NH3+])C(=O)O
| 8,700 | 2.060481 |
CSCC[C@H]([NH3+])C(=O)O
| -2.849958 |
TTIAGLVFQDGVILGADTRATNDSVVADKSCEKIHFIAPKIYCCGAGVAADAEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICDIQEE
|
N#N=N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(cc1)C=N)CCS(=O)(=O)C)C)CC(C)C)Cc1ccccc1
| 0.325 | 6.488117 |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](C)C(=O)N[C@H](CCS(C)(=O)=O)Cc1ccc(C=N)cc1
| -0.011494 |
IVGGTASVRGEWPWQVTLHTTSPTQRHLGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQAEIAEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYADSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQ
|
COC(=O)Nc1ccc(cc1)c1[nH]c(nc1Cl)CNC(=O)CCc1cc(Cl)ccc1n1cnnn1
| 0.08 | 7.09691 |
COC(=O)Nc1ccc(-c2[nH]c(CNC(=O)CCc3cc(Cl)ccc3-n3cnnn3)nc2Cl)cc1
| 0.378791 |
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
|
OC[C@H](C(C)(C)C)NC(=O)c1ccc(c(c1)C(=O)O)c1ccc(nc1C(=O)Nc1ccc2c(c1)ccnc2N)OC
| 0.007 | 8.154902 |
COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
| 1.057047 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
|
CC(=O)Nc1cccc(c1)C1=C[C@@H](C)N(c2c1cccc2)O
| 250 | 3.60206 |
CC(=O)Nc1cccc(C2=C[C@@H](C)N(O)c3ccccc32)c1
| -1.861684 |
MASSCAVQVKLELGHRAQVRKKPTVEGFTHDWMVFVRGPEHSNIQHFVEKVVFHLHESFPRPKRVCKDPPYKVEESGYAGFILPIEVYFKNKEEPRKVRFDYDLFLHLEGHPPVNHLRCEKLTFNNPTEDFRRKLLKA
|
[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)CO)CCCCNC(=O)C)CCCNC(=N)N)C)[C@H](O)C)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)[NH3+]
| 3.7 | 5.431798 |
CC(=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(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(N)=O
| -0.688677 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
|
O=C1Nc2ccccc2N(C1)C(=O)c1cncc(c1)c1ccccc1
| 26 | 4.585027 |
O=C1CN(C(=O)c2cncc(-c3ccccc3)c2)c2ccccc2N1
| -1.231524 |
NQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDAD
|
CCC(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(c(c1)Cl)OCc1cccc(n1)C
| 0.01901 | 7.721018 |
CCC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cccc(C)n4)c(Cl)c3)c3c(N)ncnc32)C1
| 0.778893 |
GLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERDGKHRVFHYP
|
CO[C@H]1CN(CC[C@H]1NC(=O)C1=N[C@H](C(=C1Br)Cl)C)c1sc(c(n1)c1ncnn1C)C(=O)O
| 0.003 | 8.522879 |
CO[C@H]1CN(c2nc(-c3ncnn3C)c(C(=O)O)s2)CC[C@H]1NC(=O)C1=N[C@@H](C)C(Cl)=C1Br
| 1.292949 |
DDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL
|
COc1ccc(cc1)OC1CN(C1)c1ncnc2c1c(CC(C)C)nn2C
| 0.0666 | 7.176526 |
COc1ccc(OC2CN(c3ncnc4c3c(CC(C)C)nn4C)C2)cc1
| 0.429831 |
ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
|
CSc1nc2-c(n1)c(N)[nH]cn2
| 24 | 4.619789 |
CSc1nc2nc[nH]c(N)c-2n1
| -1.209239 |
SQDLENLYFQGSMNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWAEAAVNLAKSRWYNQTPNRTKRVITTFATGTWDAYKNLRKKLEQLYNRYKDPQDENKIGIDGIQQFCDDLALDPASISVLIIAWKFRAATQCEFSKQEFMDGMTELGCDSIEKLKAQIPKMEQELKEPGRFKDFYQFTFNFAKNPGQKGLDLEMAIAYWNLVLNGRFKFLDLWNKFLLESIPKDTWNLLLDFSTMIADDMSNYDEEGAWPVLIDDFVEFARPQIA
|
CCC[C@H]([N@@H+]1CC[C@H](CC1)N(C(=O)Nc1cccc(c1)C(F)(F)F)Cc1ccccc1NC(=O)CC)C
| 0.028 | 7.552842 |
CCC[C@@H](C)[NH+]1CCC(N(Cc2ccccc2NC(=O)CC)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
| 0.671079 |
RVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMIERRPHFPQFDYSASS
|
Clc1c[nH]c2c1c(ncn2)N1CCc2c(C1)nc[nH]2
| 0.042 | 7.376751 |
Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12
| 0.558191 |
VTAFVIMTCIVAAMGGLLFGYDLGISGGVTSMEEFLTKFFPQVESQMKKAKHDTAYCKFDNQMLQLFTSSLYLAALVASFMASVITRKHGRKVSMFIGGLAFLIGALFNAFAVNVSMLIIGRLLLGVGVGFANQSTPVYLSEMAPAKIRGALNIGFQMAITIGILVANLINYGTSKMAQHGWRVSLGLAAVPAVVMVIGSFILPDTPNSMLERGKNEEAKQMLKKIRGADNVDHEFQDLIDAVEAAKKVENPWKNIMESKYRPALIFCSAIPFFQQITGINVIMFYAPVLFKTLGFGDDAALMSAVITGVVNMLSTFVSIYAVDRYGRRLLFLEGGIQMFICQLLVGSFIGARFGTSGTGTLTPATADWILAFICVYVAGFAWSWGPLGWLVPSEICPLEIRPAGQAINVSVNMFFTFLIGQFFLTMLCHMKFGLFYFFASMVAIMTVFIYFLLPETKGVPIEEMGRVWKQHWFWKKYIPEDAIIGG
|
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O
| 3.2 | 5.49485 |
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
| -0.648256 |
ARVAVLISGTGSNLQALIDSTREPNSSAQIDIVISNKAAVAGLDKAERAGIPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILSGPFVQKWNGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIILQEAVPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWV
|
O=C(N[C@H](C(=O)O)CCC(=O)O)CCCCCCC1=N[C@@H]2C(=C1)C(=O)NC(=N)N2
| 0.067 | 7.173925 |
N=C1NC(=O)C2=CC(CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)=N[C@H]2N1
| 0.428164 |
ALSLTADQMVSALLDAEPPILYSEYDPTRPFSMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPSYDLLLEMLD
|
CC(C[N@@H+]1CCc2c([C@H]1c1ccc(cc1)/C=C/C(=O)O)ccc(c2C)O)C
| 0.16 | 6.79588 |
Cc1c(O)ccc2c1CC[N@@H+](CC(C)C)[C@@H]2c1ccc(/C=C/C(=O)O)cc1
| 0.185807 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPP
|
COc1cc2c(ncnc2cc1OC)Nc1cccc(c1)SC
| 5 | 5.30103 |
COc1cc2ncnc(Nc3cccc(SC)c3)c2cc1OC
| -0.77251 |
LTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLHKTHRQSILAKLPPKGKLRSL
|
COc1nc2ccc(cc2c(c1Cc1ccc(cc1)n1cccn1)Cl)[C@](c1cncn1C)(c1ccc(nc1)C(F)(F)F)O
| 0.07 | 7.154902 |
COc1nc2ccc([C@@](O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
| 0.415968 |
MTDTRRRVKVYTLNEDRQWDDRGTGHVSSGYVERLKGMSLLVRAESDGSLLLESKINPNTAYQKQQDTLIVWSEAENYDLALSFQEKAGCDEIWEKICQVQGKDPSVDITQD
|
OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CC(C)C)CCCC[NH3+])C
| 0.94 | 6.026872 |
CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)C(C)C)[C@@H](C)O
| -0.307188 |
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
|
OCCNC(=O)[C@@H](NC(=O)[C@@H](C(=O)NO)Cc1ccccc1)C
| 0.43 | 6.366531 |
C[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)NO)C(=O)NCCO
| -0.089439 |
MFNNEPLEQIDKELHDILADEEKRQRETINLIASENLTNGAVRECLGNRVSNKYSEGYPKKRYYGGNDFIDKIEELCQKRALEAFNVSDEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDMFESKLYKCNSQGYVDLDAVREMALSFKPKVIICGYTSYPRDIDYQQFRQICDEVNAYLFADISHISSFVACNILNNPFLHADVVTTTTHKILRGPRSALIFFNKKRNPGIEQKINSAVFPSFQGGPHNNKIAAVACQLKEVHSPAFKEYTQQVLLNSKALAKALISKQIDLVTNGTDNHLIVVDLRKFSITGSKLQETCNAINVSLNKNTIPSDVDCVSPSGVRIGTPAMTTRGAKEKDMEFIADVLARAIKITVDLQEQYGKKLVDFKKGLPGNAQLQQLKQEVVTWAGALPFP
|
N#CC1=C(N)O[C@@H]2C(=C(C)N=N2)[C@@]1(C(C)C)c1cc(F)cc(c1)N1CC[C@H](CC1)CCC(=O)O
| 0.13 | 6.886056 |
CC1=C2[C@H](N=N1)OC(N)=C(C#N)[C@@]2(c1cc(F)cc(N2CCC(CCC(=O)O)CC2)c1)C(C)C
| 0.243617 |
SAMDDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL
|
Fc1ccc(cc1)C(=O)N1C[C@H](CC(C1)(F)F)c1cc(C)nc2n1ncn2
| 0.679 | 6.16813 |
Cc1cc([C@@H]2CN(C(=O)c3ccc(F)cc3)CC(F)(F)C2)n2ncnc2n1
| -0.21663 |
MAEELVLERCDLELETNGRDHHTADLCREKLVVRRGQPFWLTLHFEGRNYQASVDSLTFSVVTGPAPSQEAGTKARFPLRDAVEEGDWTATVVDQQDCTLSLQLTTPANAPIGLYRLSLEASTGYQGSSFVLGHFILLFNAWCPADAVYLDSEEERQEYVLTQQGFIYQGSAKFIKNIPWNFGQFQDGILDICLILLDVNPKFLKNAGRDCSRRSSPVYVGRVGSGMVNCNDDQGVLLGRWDNNYGDGVSPMSWIGSVDILRRWKNHGCQRVKYGQCWVFAAVACTVLRCLGIPTRVVTNYNSAHDSNLLIEYFRNSEMIWNFHCWVESWMTRPDLQPGYEGWQALDPTPQEKSEGTYCCGPVPVRAIKEGDLSTKYDAPFVFAEVNADVVDWIQKSINRSLIVGLKISTKSVGRDEREDITHTYKYPEGSSEEREAFTRANHGMAMRIRVGQSMNMGSDFDVFAHITNNTAEEYVCRLLLCARTVSYNGILGPECGTKYLLNLTLEPFSEKSVPLCILYEKYRDCLTESNLIKVRALLVEPVINSYLLAERDLYLENPEIKIRILGEPKQKRKLVAEVSLQNPLPVALEGCTFTVEGAGLTEEQKTVEIPDPVEAGEEVKVRMDLVPLHMGLHKLVVNFESDKLKAVKGFRNVI
|
CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)CCC(=O)C)C
| 0.06 | 7.221849 |
CC(=O)CC[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
| 0.458886 |
RSLANAPIMILNGPNLNLLGQRQPEIYGSDTLADVEALCVKAAAAHGGTVDFRQSNHEGELVDWIHEARLNHCGIVINPAAYSHTSVAILDALNTCDGLPVVEVHISNIHQREPFRHHSYVSQRADGVVAGCGVQGYVFGVERIAALAG
|
O[C@@H]1C=C[C@@](C[C@H]1O)(O)C(=O)O
| 30 | 4.522879 |
O=C(O)[C@]1(O)C=C[C@@H](O)[C@H](O)C1
| -1.271366 |
SGLVKMSAPSGAVENCIVQVTCGSMTLNGLWLDNTVWCPRHIMCPADQLTDPNYDALLISKTNHSFIVQKHIGAQANLRVVAHSMVGVLLKLTVDVANPSTPAYTFSTVKPGASFSVLACYNGKPTGVFTVNLRHNSTIKGSFLCGSCGSVGYTENGGVINFVYMHQMELSNGTHTGSSFDGVMYGAFEDKQTHQLQLTDKYCTINVVAWLYAAVLNGCKWFVKPTRVGIVTYNEWALSNQFTEFVGTQSIDMLAHRTGVSVEQMLAAIQSLHAGFQGKTILGQSTLEDEFTPDDVNMQVMGVVMQ
|
CC(=O)Nc1ccc(cc1)N([C@H](c1cscc1)C(=O)NC(C)(C)C)C(=O)Cn1nnc2c1cccc2
| 1.8 | 5.744728 |
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)C)c2ccsc2)cc1
| -0.488065 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF
|
COC(=O)N[C@@H](C(C)(C)C)C(=O)N/[N+](=C\c1ccc(cc1)C1=CCSC1)/CCC[C@@]1(O)Cc2ccc(cc2)C/C=C\CNC(=O)[C@@H](NC1=O)C(C)C
| 0.0295 | 7.530178 |
COC(=O)N[C@H](C(=O)N/[N+](=C\c1ccc(C2=CCSC2)cc1)CCC[C@@]1(O)Cc2ccc(cc2)C/C=C\CNC(=O)[C@H](C(C)C)NC1=O)C(C)(C)C
| 0.65655 |
AMNLVSEKEFLDLPLVSVAEIVRCRGPKVSVFPFDGTRRWFHLECNDDYQQAALRQSIRILKMLFEHGIETVISPIFSDDLLDRGDRYIVQALEGMALLANDEEILSFYKEHEVHVLFYGDYKKRLPSTAQGAAVVKSFDDLTISTSSNTEHRLCFGVFGNDAAESVAQFSISWNETHGKPPTRREIIEGYYGEYVDKADMFIGFGRFSTFDFPLLSSGKTSLYFTVAPSYYMTETTLRRILYDHIYLRHFRPKPDYSAMSADQLNVLRNRYRAQPDRVFGVGCVHDGIWFAEG
|
OP(=O)(C(P(=O)(O)O)(Cc1cccc(c1)c1cccc2c1oc1c2cccc1)O)O
| 0.56 | 6.251812 |
O=P(O)(O)C(O)(Cc1cccc(-c2cccc3c2oc2ccccc23)c1)P(=O)(O)O
| -0.162984 |
TPWSKSELVRQLRDLGVRSGDMVMPHVSLRAVGPLADGPQTLVDALIEAVGPTGNILAFVSWRDSPYEQTLGHDAPPAAIAQSWPAFDPDHAPAYPGFGAINEFIRTYPGCRRSAHPDASMAAIGPDAAWLVAPHEMGAAYGPRSPIARFLAHAGKILSIGAGPDAVTALHYAEAVARIEGKRRVTYSMPLLREGKRVWVTTSDWDSNGILDEYAAPDGPDAVERIARDYLARTRVAQGPVGGAQSRLIDAADIVSFGIEWLEARHA
|
[NH3+]C[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)[NH2+]C)(C)O)[NH3+])[NH3+]
| 0.34 | 6.468521 |
C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O
| -0.024056 |
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ
|
OC(=O)c1ccc(cc1)CCNS(=O)(=O)c1ccsc1C(=O)O
| 31 | 4.508638 |
O=C(O)c1ccc(CCNS(=O)(=O)c2ccsc2C(=O)O)cc1
| -1.280496 |
MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSER
|
O=C(c1cc(O)c(c(c1)O)O)N/N=C/c1cc(O)c(c(c1)O)O
| 8.7 | 5.060481 |
O=C(N/N=C/c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
| -0.926721 |
KGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSAGGPLLCPAGHAVGIFRAAVSTRGVAKAVDFIPVESLETTM
|
CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(O2)nc2cc(OC)ccc2n1)C(C)(C)C)C(=O)NS(=O)(=O)[C@@H]1C=C1
| 0.00014 | 9.853872 |
CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1C=C1
| 2.146221 |
TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR
|
OC[C@@H]([C@@H]1[C@@H](O)C[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H]([C@@]2(C)C(=O)O)OC(=O)C)C)CC(=O)C=C(C)C
| 0.83 | 6.080922 |
CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H]([C@H](CO)CC(=O)C=C(C)C)[C@@H](O)C[C@]4(C)C3=CC[C@H]2[C@]1(C)C(=O)O
| -0.272538 |
CGVPAIQPVLIVNGEEAVPGSWPWQVSLQDKTGFHFCGGSLINENWVVTAAHCGVTTSDVVVAGEFDQGSSSEKIQKLKIAKVFKNSKYNSLTINNDITLLKLSTAASFSQTVSAVCLPSASDDFAAGTTCVTTGWGLTRYTPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPLVCKKNGAWTLVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN
|
O=C/C=C/c1ccc(cc1O)O
| 780 | 3.107905 |
O=C/C=C/c1ccc(O)cc1O
| -2.178476 |
EYPVLQKILIGLILGAIVGLILGHYGYADAVKTYVKPFGDLFVRLLKMLVMPIVFASLVVGAASISPARLGRVGVKIVVYYLLTSAFAVTLGIIMARLFNPGAGIHLAVGGQQFQPKQAPPLVKILLDIVPTNPFGALANGQVLPTIFFAIILGIAITYLMNSENEKVRKSAETLLDAINGLAEAMYKIVNGVMQYAPIGVFALIAYVMAEQGVKVVGELAKVTAAVYVGLTLQILLVYFVLLKIYGIDPISFIKKAKDAMLTAFVTRSSSGTLPVTMRVAKEMGISEGIYSFTLPLGATINMDGTALYQGVCTFFIANALGSHLTVGQQLTIVLTAVLASIGTAGVPGAGAIMLAMVLESVGLPLTDPNVAAAYAMILGIDAILDMGCTMVNVTGDLTGTAIVAKTE
|
OC(=O)[C@@H]([NH3+])CS
| 31 | 4.508638 |
[NH3+][C@@H](CS)C(=O)O
| -1.280496 |
QKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEERVALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVHQALMAKLA
|
FC(c1cncn1[C@@H]1c2ccccc2C(=O)OC1(C)C)F
| 28 | 4.552842 |
CC1(C)OC(=O)c2ccccc2[C@H]1n1cncc1C(F)F
| -1.252157 |
TSLIHSLIEESQNQQEKNEQELLELDGDGPQLLSGIVQQQNNLLRAIEAQQHLLQLTVWGIKQLQARILAVE
|
COc1ccc(cc1)c1ccc(cc1)CN(C(=O)c1cc(C(=O)O)c(cc1C(=O)O)C(=O)O)[C@H]1CCCc2c1cccc2
| 100 | 4 |
COc1ccc(-c2ccc(CN(C(=O)c3cc(C(=O)O)c(C(=O)O)cc3C(=O)O)[C@H]3CCCc4ccccc43)cc2)cc1
| -1.606573 |
DPKIVNIGAVLSTKKHEQIFREAVNQANKRHFTRKIQLQATSVTHRPNAIQMALSVCEDLISSQVYAILVSHPPAHLTPTPISYTAGFYRIPVIGLTTRMSIYSDKSIHLSFLRTVPPYSHQALVWFEMMRLFNWNHVILIVSDDHEGRAAQKKLETLLEGGPKADKVLQFEPGTKNLTALLLEAKELEARVIILSASEDDATAVYKSAAMLDMTGAGYVWLVGEREISGSALRYAPDGIIGLQLINGKNESAHISDAVAVVAQAIHELFEMENITDPPRGCVGNTNIWKTGPLFKRVLMSSKYPDGVTGRIEFNEDGDRKFAQYSIMNLQNRKLVQVGIFNGSYIIQNDRKIIWPGG
|
O[C@@H](C[N@@H+](C(C)C)CCc1ccc(c(c1)Cl)Cl)COc1ccc(cc1)NS(=O)(=O)C
| 0.305 | 6.5157 |
CC(C)[N@@H+](CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
| 0.00619 |
PADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLPCFRPTNITLEERRLIASPWFAASFCVVGLASNLLALSVLAGARRSSFLTFLCGLVLTDFLGLLVTGTIVVSQHAALFEWHAVDPGCRLCRFMGVVMIFFGLSPLLLGAAMASERYLGITRPFSRPAVASQRRAWATVGLVWAAALALGLLPLLGVGRYTVQYPGSWCFLTLGAESGDVAFGLLFSMLGGLSVGLSFLLNTVSVATLCHVYHGMKKYTCTVCGYIYNPEDGDPDNGVNPGTDFKDIPDDWVCPLCGVGKDQFEEVEERDSEVEMMAQALGIMVVASVCWLPLLVFIAQTVLRNPPAMSPAGQLSRTTEKELLIYLRVATWNQILDPWVYILFRRAVLRRLQPRL
|
OC(=O)Cc1ccc(cc1)CCNS(=O)(=O)c1ccc(cc1)Cl
| 0.14 | 6.853872 |
O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
| 0.222984 |
REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNH
|
FC(c1ccc(cc1)O[C@H](c1ccccc1)CC[NH2+]C)(F)F
| 355,000 | 0.449772 |
C[NH2+]CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
| -3.882549 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE
|
N#C[C@@H](C1=C2CC=C(C=C2N=N1)O)CC1CCCCC1
| 85 | 4.070581 |
N#C[C@H](CC1CCCCC1)C1=C2CC=C(O)C=C2N=N1
| -1.561325 |
AANECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIATVNYMPPEAIKDMSPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQI
|
COc1cc(ccc1Nc1nccc(n1)C1=C2C=CN=C[C@H]2N=C1)O[C@@H]1CC[N@@H+](CC1)C
| 0.02 | 7.69897 |
COc1cc(OC2CC[NH+](C)CC2)ccc1Nc1nccc(C2=C3C=CN=C[C@H]3N=C2)n1
| 0.764759 |
VPTGGDDPTKIAMLGLTFDDVLLLPAASDVLPANADTSSQLTKKIRLKVPLVSSAMDTVTEARMAIAMARAGGMGVLHRNLPVAEQAAQVETVKRSGGLLVGAAVGVGDDAWERAMALRDAGVDVLVVDTAHAHNRKVLDMVHRLKTTVGDEIEVVGGNVATRAAAAALVEAGADAVKVGVGPGSICTTRVVAGVGAPQITAILEAVAACAPHGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAGTAESPGELILVNGKQFKSYRGMGSLGAMQLVPEGIEGRVPFRGPLSTVIHQLVGGLRAAMGYTGSATIEELQQAQFVQITAAGL
|
O=C(c1cccc(c1)N(=O)=O)N1CCN(CC1)S(=O)(=O)c1cccc2c1ccnc2
| 1.1 | 5.958607 |
O=C(c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
| -0.350951 |
AALKDQLIVNLLKEQVPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLKTPKIVSSKDYSVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPQCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGVNVAGVSLKSLNPQLGTDADKEQWKDVHKQVVDSAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPISTMIKGLYGIKEDVFLSVPCILGQNGISDVVKVTLTPDEEARLKKSADTLWGIQKELQF
|
O=C(Nc1ccc2c(c1)sc(n2)C)CCNC(=O)N
| 770 | 3.113509 |
Cc1nc2ccc(NC(=O)CCNC(N)=O)cc2s1
| -2.174883 |
APDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM
|
O[C@@H](CNS(=O)(=O)c1ccc(cc1)Oc1ccccc1)CNC(=O)[C@@H](NC(=O)c1ccncc1)CC(C)C
| 0.013 | 7.886056 |
CC(C)C[C@H](NC(=O)c1ccncc1)C(=O)NC[C@@H](O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
| 0.884696 |
SFVKDFKPQALGDTNLFKPIKIGNNELLHRAVIPPLTRMRALHPGNIPNRDWAVEYYTQRAQRPGTMIITEGAFISPQAGGYDNAPGVWSEEQMVEWTKIFNAIHEKKSFVWVNLWVLGWAAFPDNLARDGLRYDSASDNVFMDAEQEAKAKKANNPQHSLTKDEIKQYIKEYVQAAKNSIAAGADGVEIHSANGYLLNQFLDPHSNTRTDEYGGSIENRARFTLEVVDALVEAIGHEKVGLRLSPYGVFNSMSGGAETGIVAQYAYVAGELEKRAKAGKRLAFVHLVEPRVTNPFLTEGEGEYEGGSNDFVYSIWKGPVIRAGNFALHPEVVREEVKDKRTLIGYGRFFISNPDLVDRLEKGLPLNKYDRDTFYQMSAHGYIDYPTYEEALKLGWDKK
|
O=Cc1ccc(cc1)O
| 1 | 6 |
O=Cc1ccc(O)cc1
| -0.324415 |
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICDIQEE
|
CC(C[C@@H](B(O)O)NC(=O)[C@@H](NC(=O)c1cnccn1)Cc1ccccc1)C
| 0.243 | 6.614394 |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
| 0.06946 |
FPPGHFKDPKRLYCKNGGFFLRIHPDGRVDGVREKSDPHIKLQLQAEERGVVSIKGVSANRYLAMKEDGRLLASKSVTDECFFFERLESNNYNTYRSRKYTSWYVALKRTGQYKLGSKTGPGQKAILFLPMS
|
OC[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)OS(=O)(=O)O)OC)C(=O)O)[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)O)NS(=O)(=O)O
| 1.73 | 5.761954 |
CO[C@@H]1O[C@@H](C(=O)O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2NS(=O)(=O)O)[C@H](O)[C@H]1OS(=O)(=O)O
| -0.477021 |
RVKIGHYILGDTLGVGTFGKVKVGKHELTGHKVAVKILNRQKIRSLDVVGKIRREIQNLKLFRHPHIIKLYQVISTPSDIFMVMEYVSGGELFDYICKNGRLDEKESRRLFQQILSGVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSSGVILYALLCGTLPFDDDHVPTLFKKICDGIFYTPQYLNPSVISLLKHMLQVDPMKRATIKDIREHEWFKQDLPKYLFAKWHLGIRSQSRPNDIMAEVCRAIKQLDYEWKVVNPYYLRVRRKNPVTSTFSKMSLQLYQVDSRTYLLDFRSIDPGSHTIEFFEMCANLIKILAQ
|
C[NH2+][C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O
| 0.009 | 8.045757 |
C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
| 0.987077 |
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTQLQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIR
|
FC([C@@]1(C#CC2CC2)OC(=O)Nc2c1cc(Cl)cc2)(F)F
| 0.0025 | 8.60206 |
O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
| 1.343711 |
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
Nc1nc2c(s1)cc(cc2)S(=O)(=O)C
| 34.200001 | 4.465974 |
CS(=O)(=O)c1ccc2nc(N)sc2c1
| -1.307847 |
XMEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIYYFKIAVALAVAAIPEGLPAVITTCLALGTRRMAKKNAIVRSLPSVETLGCTSVICSDKTGTLTTNQMSVCKMFIIDKVDGDFCSLNEFSITGSTYAPEGEVLKNDKPIRSGQFDGLVELATICALCNDSSLDFNETKGVYEKVGEATETALTTLVEKMNVFNTEVRNLSKVERANACNSVIRQLMKKEFTLEFSRDRKSMSVYCSPAKSSRAAVGNKMFVKGAPEGVIDRCNYVRVGTTRVPMTGPVKEKILSVIKEWGTGRDTLRCLALATRDTPPKREEMVLDDSSRFMEYETDLTFVGVVGMLDPPRKEVMGSIQLCRDAGIRVIMITGDNKGTAIAICRRIGIFGENEEVADRAYTGREFDDLPLAEQREACRRACCFARVEPSHKSKIVEYLQSYDEITAMTGDGVNDAPALKKAEIGIAMGSGTAVAKTASEMVLADDNFSTIVAAVEEGRAIYNNMKQFIRYLISSNVGEVVCIFLTAALGLPEALIPVQLLWVNLVTDGLPATALGFNPPDLDIMDRPPRSPKEPLISGWLFFRYMAIGGYVGAATVGAAAWWFMYAEDGPGVTYHQLTHFMQCTEDHPHFEGLDCEIFEAPEPMTMALSVLVTIEMCNALNSLSENQSLMRMPPWVNIWLLGSICLSMSLHFLILYVDPLPMIFKLKALDLTQWLMVLKISLPVIGLDEILKFIARNYLEG
|
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@@H]2[C@H]1O[C@@]1(O2)[C@@H](C=C(C=C1N(=O)=O)N(=O)=O)N(=O)=O)CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O
| 0.0021 | 8.677781 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H]2O[C@@]3(O[C@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])=C[C@H]3[N+](=O)[O-]
| 1.392254 |
VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLK
|
NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCC[NH2+]C1)c1ccccc1
| 0.007 | 8.154902 |
NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@H]1CCC[NH2+]C1
| 1.057047 |
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
FC(Oc1ccc(cc1C)[C@]1(COC(=N)N1)c1cccc(c1)c1cncc(c1)Cl)F
| 0.145 | 6.838632 |
Cc1cc([C@@]2(c3cccc(-c4cncc(Cl)c4)c3)COC(=N)N2)ccc1OC(F)F
| 0.213214 |
SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRARSVRAKLLSQGGRAATCGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHS
|
Cc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C(=O)O)Oc1ccccc1
| 0.16 | 6.79588 |
Cc1ccc(S(=O)(=O)Nc2cc(Oc3ccccc3)ccc2C(=O)O)cc1
| 0.185807 |
GSTNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT
|
Clc1ccc(cc1)N1C[C@@H](C)c2n(-c3c1cccc3)c(nn2)C
| 0.35 | 6.455932 |
Cc1nnc2n1-c1ccccc1N(c1ccc(Cl)cc1)C[C@H]2C
| -0.032127 |
SKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVACRIGANMIWDAEKRGVLKPGVELVEPTNGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ
|
CSCC[C@@H](C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O
| 78 | 4.107905 |
CSCC[C@H](/N=C/c1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O
| -1.537397 |
SMLWVGVVSIFPEMFRAISDYGITSRAVKQGLLTLTCWNPRVYTEDRHQTVDDRPFGGGPGMVMKIKPLEGALADARQAAGGRKAKVIYLSPQGRQLTQAGVRELAEEEALILIAGRYEGIDERFIEEHVDEEWSIGDYVLSGGELPAMVLVDAVTRLLPGALSFTDGLLDCPHYTRPEVYADKRVPEVLLSGNHEHIRRWRLQQALGRTWERRADLLDSRSLSGEEQKLLAEYIRQRD
|
CC[NH+](Cc1ccc(cc1)CNC(=O)c1csc2c1c(=O)nc[nH]2)CC
| 0.73 | 6.136677 |
CC[NH+](CC)Cc1ccc(CNC(=O)c2csc3[nH]cnc(=O)c23)cc1
| -0.236794 |
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.