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
|
|---|---|---|---|---|---|
NGNSLSAAELTCGMIMCLARQIPQATASMKDGKWERKKFMGTELNGKTLGILGLGRIGREVATRMQSFGMKTIGYDPIISPEVSASFGVQQLPLEEIWPLCDFITVHTPLLPSTTGLLNDNTFAQCKKGVRVVNCARGGIVDEGALLRALQSGQCAGAALDVFTEEPPRDRALVDHENVISCPHLGASTKEAQSR
|
NC(=O)c1ccc(c(c1)Cl)F
| 1,600
| 2.79588
|
NC(=O)c1ccc(F)c(Cl)c1
| -2.378509
|
WRQQWSGPGTTKRFPETVLARCVKYTEIHPEMRHVDCQSVWDAFKGAFISKHPCDITEEDYQPLMKLGTQTVPCNKILLWSRIKDLAHQFTQVQRDMFTLEDTLLGYLADDLTWCGEFATSKINYQSCPDWRKDCSNNPVSVFWKTVSRRFAEAACDVVHVMLDGSRSKIFDKDSTFGSVEVHNLQPEKVQTLEAWVIHGSRDLCQDPTIKELESIISKRNIQFSCKNIYRPDKFLQCV
|
Fc1cc(C(=O)N)c2c(c1)c(NCc1c(Cl)ccc(c1Cl)Cl)cc(n2)C
| 0.076
| 7.119186
|
Cc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c2cc(F)cc(C(N)=O)c2n1
| 0.393072
|
MAHMERFQKVYEEVQEFLLGDAEKRFEMDVHRKGYLKSMMDTTCLGGKYNRGLCVVDVAEAMAKDTQMDAAAMERVLHDACVCGWMIEMLQAHFLVEDDIMDHSKTRRGKPCWYLHPGVTAQVAINDGLILLAWATQMALHYFADRPFLAEVLRVFHDVDLTTTIGQLYDVTSMVDSAKLDAKVAHANTTDYVEYTPFNHRRIVVYKTAYYTYWLPLVMGLLVSGTLEKVDKKATHKVAMVMGEYFQVQDDVMDCFTPPEKIGTDIEDAKCSWLAVTFLTTAPAEKVAEFKANYGSTDPAAVAVIKQLYTEQNLLARFEEYEKAVVAEVEQLIAALEAQNAAFAASVKVLWSKTYKRQ
|
OC(P(=O)(O)O)(P(=O)(O)O)CN1C=CC=C(C1)F
| 0.1195
| 6.922632
|
O=P(O)(O)C(O)(CN1C=CC=C(F)C1)P(=O)(O)O
| 0.267065
|
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK
|
COC(=O)[C@H](Cc1ccccc1)[NH3+]
| 4,000
| 2.39794
|
COC(=O)[C@@H]([NH3+])Cc1ccccc1
| -2.63362
|
AFNVLKYITFRSFTAVLIAFFLTLVLSPSFINRLRKIQRLFGKKYTPTMGGIVILIVVTLSTLLLMRWDIKYTWVVLLSFLSFGTIGFWDDYVKLKNKKGISIKTKFLLQVLSASLISVLIYYWADIDTILYFPFFKELYVDLGVLYLPFAVFVIVGSANAVNLTDGLDGLAIGPAMTTATALGVVAYAVGHSKIAQYLNIPYVPYAGELTVFCFALVGAGLGFLWFNSFPAQMFMGDVGSLSIGASLATVALLTKSEFIFAVAAGVFVFETISVILQIIYFRWTGGKRLFKRAPFHHHLELNGLPEPKIVVRMWIISILLAIIAISMLKL
|
CSCC[C@@H](C(=O)N[C@@H]([C@@H](N(C(=O)[C@H](CC1=CC(=O)C=CC1)[NH3+])C)C)C(=O)N/C=C/1\O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)NC(=O)N[C@H](C(=O)O)Cc1cccc(c1)O
| 0.052
| 7.283997
|
CSCC[C@H](NC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](C)N(C)C(=O)[C@@H]([NH3+])CC1=CC(=O)C=CC1
| 0.498728
|
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
|
N=C1N[C@](C(=O)N1C)(CCC1CCCCC1)C[C@H]1CCC[C@H](C1)[NH2+]C1CCCC1
| 0.43
| 6.366531
|
CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H]([NH2+]C3CCCC3)C2)C1=O
| -0.089439
|
SNLAIYWGQGPNQLRLSHFCQETSLDIINIGFINYFPDMSPGHWPGSNFGNQCDGSVYVTNDGVVTKLLSGCHQIMEDIPICQAAGKKVLLSIGGAYPPDQSILSEDSAVAFATFLWGAFGPVAEGWEGPRPFGDVVVDGFDFDIEHNGGFGYATMVNTFRQYFNQVPERKFYLSAAPQCIIPDAQLSDAIFNAAFDFIWIQYYNTAACSAKSFIDTSLGTFNFDAWVTVLKASASKDAKLYVGLPASETAANQGYYLTPDEVESLVSTYMDRYPDTFGGIMLWEATASENNQIDGAPYADHMKDILLH
|
CNC(=O)NC(=N)Nc1ccccc1
| 112
| 3.950782
|
CNC(=O)NC(=N)Nc1ccccc1
| -1.638125
|
PSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTL
|
Oc1nc(O)c2c(n1)N(C[C@@H]([C@@H]([C@@H](CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc3c1ncnc3N)O)O)O)O)O)c1c(N2C(=O)CCc2ccc(cc2)Br)cc(c(c1)C)C
| 23
| 4.638272
|
Cc1cc2c(cc1C)N(C(=O)CCc1ccc(Br)cc1)c1c(O)nc(O)nc1N2C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -1.19739
|
IIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDQYTKAEEILSRSIVKRWANFAKYGNPQETQNQSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKV
|
Nc1c2ccccc2nc2c1cccc2
| 0.025
| 7.60206
|
Nc1c2ccccc2nc2ccccc12
| 0.702632
|
GLGGLERFCSPGKGRGLRALQPFQVGDLLFSCPAYAYVLTVNERGNHCEYCFTRKEGLSKCGRCKQAFYCNVECQKEDWPMHKLECSPMVVFGENWNPSETVRLTARILAKQKIHPERTPSEKLLAVKEFESHLDKLDNEKKDLIQSDIAALHHFYSKHLEFPDNDSLVVLFAQVNCNGFTIEDEELSHLGSAIFPDVALMNHSCCPNVIVTYKGTLAEVRAVQEIKPGEEVFTSYIDLLYPTEDRNDRLRDSYFFTCECQECTTKDKDKAKVEIRKLSDPPKAEAIRDMVRYARNVIEEFRRAKHYKSPSELLEICELSQEKMSSVFEDSNVYMLHMMYQAMGVCLYMQDWEGALQYGQKIIKPYSKHYPLYSLNVASMWLKLGRLYMGLEHKAAGEKALKKAIAIMEVAHGKDHPYISEIKQEIESH
|
O=C(c1cncc(c1)c1ccccc1N1CC[N@H+](CC1)CCC1=C2CC=CC=C2N=C1)NCCC[N@@H+]1CC=CC1
| 0.017
| 7.769551
|
O=C(NCCC[NH+]1CC=CC1)c1cncc(-c2ccccc2N2CC[NH+](CCC3=C4CC=CC=C4N=C3)CC2)c1
| 0.810007
|
GPLGSMKTVFSPLHSRRHVKTELDGGLLIEPHEKPSRAETILARVKDQALGEILEPEEFGLGPVKRVHTADYVSFLETCWDEWVAAGKRGEAIPTFWVGRGMRARLPKDIDGRLGYYSLGADTSISDGTWEAARASANVALTAQKLVAEGERAAFALCRPPGHHAHADVFGGYCFFNNAAIAAQAFRDQGYGKVAVLDVDFHHGNGTQAIFYDRSDVLTISLHGDPDLVFPHFLGFEDETGEGDGEAYNLNIVFPPDTPFSIWSQGLEKACERIRTFAPDALVVALGVDTFEEDPISFFKLTSGDYLKLGKRLEQLGLPTVFTMEGGYDVDAIGVNAVNVMQGFEGK
|
[NH3+]CCC[NH2+]CCCCCC(C(F)(F)F)(O)O
| 350
| 3.455932
|
[NH3+]CCC[NH2+]CCCCCC(O)(O)C(F)(F)F
| -1.955363
|
ADCGLRPLFEKKSLEDKTERELLESYI
|
O[C@@H]1CC[C@@H]2[C@H](C1)N([C@@H](C2)C(=O)NCCc1ccn(c1)C(=N)N)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)O
| 0.028
| 7.552842
|
N=C(N)n1ccc(CCNC(=O)[C@@H]2C[C@@H]3CC[C@@H](O)C[C@@H]3N2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](O)Cc2ccccc2)c1
| 0.671079
|
GNPLVYLDVDANGKPLGRVVLELKADVVPKTAENFRALCTGEKGFGYKGSTFHRVIPSFMCQAGDFTNHNGTGGKSIYGSRFPDENFTLKHVGPGVLSMANAGPNTNGSQFFICTIKTDWLDGKHVVFGHVIEGMDVVKKIESFGSKSGRTSKKIVITDCGQLS
|
O=C(NCC(=O)N1CCC[C@@H]1c1cccc2c1cccc2)NCc1ccc(cc1)N
| 1.4
| 5.853872
|
Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2cccc3ccccc23)cc1
| -0.418095
|
TYQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCFRSLGFDVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIYGKDGVTPIKDLTAHFRGDRCKTLLEKPKLFFIQACRGTELDDGIQ
|
O=C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)[NH3+])CCC(=O)O)CC(=O)O
| 0.55
| 6.259637
|
CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O
| -0.157967
|
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
|
NC(=O)[C@@H](c1ccccc1)[NH2+]NC(=O)C1=C2C=CC=C[C@H]2N=C1
| 224.169998
| 3.649422
|
NC(=O)[C@H]([NH2+]NC(=O)C1=C2C=CC=C[C@H]2N=C1)c1ccccc1
| -1.831321
|
SHMHTQVGRGLLGAVVNPLGEVTDKFAVTDNSEILYRPVDNAPPLYSERAAIEKPFLTGIKVIDSLLTCGEGQRMGIFASAGCGKTFLMNMLIEHSGADIYVIGLIGERGREVTETVDYLKNSEKKSRCVLVYATSDYSSVDRCNAAYIATAIAEFFRTEGHKVALFIDSLTRYARALRDVALAAGESPARRGYPVSVFDSLPRLLERPGKLKAGGSITAFYTVLLEADPLAEEVRSILDGHIYLSRNLAQKGQFPAIDSLKSISRVFTQVVDEKHRIMAAAFRELLSEIEELRTIKIYNKISVVESFLKQDYRLGFTYEQTMELIGETI
|
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=S)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 21.23
| 4.67305
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1O
| -1.175095
|
EYEIIETIAYGVVSSARRQQVAIKKIPNAFDVVTNAKRTLRELKILKHFKHDNIIAIKDILRPTVPYGEFKSVYVVLDLMESDLHQIIHSSQPLTLEHVRYFLYQLLRGLKYMHSAQVIHRDLKPSNLLVNENCELKIGDFGMARGLCTSPAEHQYFMTEYVATRWYRAPELMLSLHEYTQAIDLWSVGCIFGEMLARRQLFPGKNYVHQLQLIMMVLGTPSPAVIQAVGAERVRAYIQSLPPRQPVPWETVYPGADRQALSLLGRMLRFEPSARISAAAALRHPFLAKYHDPDDEPDCAPPFDFAFDREALTRERIKEAIVAEIEDFHARRE
|
COc1ccc2c(c1)ncnc2C1CCN(CC1)C(=O)c1ccc(cc1N)OC(F)(F)F
| 0.051
| 7.29243
|
COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4N)CC3)ncnc2c1
| 0.504134
|
TDLIQRPRRLRKSPALRAMFEETTLSLNDLVLPIFVEEEIDDYKAVEAMPGVMRIPEKHLAREIERIANAGIRSVMTFGISHHTDETGSDAWREDGLVARMSRICKQTVPEMIVMSDTCFCEYTSHGHCGVLCEHGVDNDATLENLGKQAVVAAAAGADFIAPSAAMDGQVQAIRQALDAAGFKDTAIMSYSTKFASSFYGPFREAAGSALKGDRKSYQMNPMNRREAIRESLLDEAQGADCLMVKPAGAYLDIVRELRERTELPIGAYQVSGEYAMIKFAALAGAIDEEKVVLESLGSIKRAGADLIFSYFALDLAEKKILR
|
OC(=O)CCCCCCCCC(=O)O
| 39
| 4.408936
|
O=C(O)CCCCCCCCC(=O)O
| -1.344413
|
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
O[C@H]1C=CC=CC=C1S
| 96
| 4.017729
|
O[C@H]1C=CC=CC=C1S
| -1.595207
|
MAPGGYVAPKAVWLPAVKAKGLEISGTFTHRQGHIYMEMNFTNKALQHMTDFAIQFNKNSFGVIPSTPLAIHTPLMPNQSIDVSLPLNTLGPVMKMEPLNNLQVAVKNNIDVFYFSCLIPLNVLFVEDGKMERQVFLATWKDIPNENELQFQIKECHLNADTVSSKLQNNNVYTIAKRNVEGQDMLYQSLKLTNGIWILAELRIQPGNPNYTLSLKCRAPEVSQYIYQVYDSILKN
|
OC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(=O)O)C)Cc1ccccc1)CC(=O)O)Cc1ccccc1)[NH3+]
| 46
| 4.337242
|
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
| -1.390374
|
HINLKVSDGSSEIFFKIKKTTPLRRLMEAFAKRQGKEMDSLRFLYDGIRIEADQTPEDLDMEDNDIIEAHRSLPAERNPLYKDDTLDHTPLIPKCRAQVIEFPDGPATFVRLKCTNPESKVPHFLMRMAKDSSISATSMFRSAFPKATQEEEDLEMRWIRDNLNPIEDKRVAGLWVPPADALALAKDYSMTPFINALLEASS
|
[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)O)CO)[C@H](O)C)C(C)C)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)CC(C)C)CC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)C)Cc1ccccc1)CCC(=O)O
| 11.4
| 4.943095
|
CC(C)C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)C(C)C
| -1.001974
|
NQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLASFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYDPAEVEAPPPREHTIEEWKELIYKEVMN
|
O[C@@H]1CC[C@H](CC1)Nc1ncc2c(n1)n([C@@H]1COCC1)c(n2)Nc1c(F)cc(cc1F)F
| 0.006
| 8.221848
|
O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
| 1.099965
|
QAGTNTAENHPQLQSQQCTTSGGCKPLSTKVVLDSNWRWVHSTSGYTNCYTGNEWDTSLCPDGKTCAANCALDGADYSGTYGITSTGTALTLKFVTGSNVGSRVYLMADDTHYQLLKLLNQEFTFDVDMSNLPCGLNGALYLSAMDADGGMSKYPGNKAGAKYGTGYCDSQCPKDIKFINGEANVGNWTETGSNTGTGSYGTCCSEMDIWEANNDAAAFTPHPCTTTGQTRCSGDDCARNTGLCDGDGCDFNSFRMGDKTFLGKGMTVDTSKPFTVVTQFLTNDNTSTGTLSEIRRIYIQNGKVIQNSVANIPGVDPVNSITDNFCAQQKTAFGDTNWFAQKGGLKQMGEALGNGMVLALSIWDDHAANMLWLDSDYPTDKDPSAPGVARGTCATTSGVPSDVESQVPNSQVVFSNIKFGDIGSTFSGTS
|
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
| 77
| 4.113509
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
| -1.533804
|
TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR
|
NC(=N)NCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)[NH3+]
| 1,750
| 2.756962
|
N=C(N)NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
| -2.403458
|
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
|
OCC[C@@H]1CCCCN1c1cc(NCC2=CC=CN(C2)O)n2c(n1)c(CC)cn2
| 19
| 4.721246
|
CCc1cnn2c(NCC3=CC=CN(O)C3)cc(N3CCCC[C@H]3CCO)nc12
| -1.144197
|
LSSVRYGTVEDLLAFANHISNTPQESGILLNMVITPQNGRYQIDSDVLLIPWKLTYRNIFIPRGAFGKVYLAQDIKTKKRMACKLIPVDQFKPSDVEIQACFRHENIAELYGAVLWGETVHLFMEAGEGGSVLEKLESCGPMREFEIIWVTKHVLKGLDFLHSKKVIHHDIKPSNIVFMSTKAVLVDFGLSVQMTEDVYFPKDLRGTEIYMSPEVILCRGHSTKADIYSLGATLIHMQTGTPPWVKRYPRSAYPSYLYIIHKQAPPLEDIADDCSPGMRELIEASLERNPNHRPRAADLLKHEALNP
|
Nc1nnc(o1)C1=CN=C2[C@H]1C=C(C=N2)C1=C2C=CCC=C2N=C1
| 0.013
| 7.886056
|
Nc1nnc(C2=CN=C3N=CC(C4=C5C=CCC=C5N=C4)=C[C@@H]23)o1
| 0.884696
|
VIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIREGAMSEEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEASVIHRDLAARNCLVGENQVIKVSDFGMTRFVLDDQYTSSTGTKFPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAAI
|
COc1cc(C)c(cc1C(=O)N1CCN(CC1)C(=O)C)Sc1cnc(s1)NC(=O)c1ccc(cc1)C[NH2+][C@H](C(C)(C)C)C
| 0.015
| 7.823909
|
COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(C[NH2+][C@@H](C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
| 0.844854
|
HHAPPTLWSRVTKFGSGWGFWVSPTVFITTTHVVPTGVKEFFGEPLSSIAIHQAGEFTQFRFSKKMRPDLTGMVLEEGCPEGTVCSVLIKRDSGELLPLAVRMGAIASMRIQGRLVHGQSGMLLTGANAKGMDLGDCGAPYVHKRGNDWVVCGVHAAATNTVVCAVQA
|
CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NC)CO)CC1CCCCC1)NC(=O)OC(C)(C)C
| 18.5
| 4.732828
|
CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)CCC(=O)NC
| -1.136772
|
GHIQLIIGPMFSGKSTELIRRVRRYQIAQYKCVTIKYSNDNALEATKLCDVLQSITDFSVIGIDEGQFFPDIVEFCERMANEGKIVIVAALDGTFQRKPFNNILNLLILSEMVVKLTAVCMKCFKEASFSKRLGEETEIEIIGGNDMYQSVCRKCYVG
|
O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)n1cc(C)c(=O)[nH]c1=O
| 14
| 4.853872
|
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
| -1.059173
|
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGV
|
COC(=O)[C@H]1C[C@]2(CC)[C@H]3O[C@H]3C[N@@H+]3[C@@H]2[C@@]2(C1=Nc1c2cc(c(c1)OC)OC(=O)C)CC3
| 14.3
| 4.844664
|
CC[C@@]12C[C@H](C(=O)OC)C3=Nc4cc(OC)c(OC(C)=O)cc4[C@@]34CC[N@H+](C[C@@H]3O[C@@H]31)[C@@H]24
| -1.065076
|
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH
|
Nc1ncc(s1)c1ccc2c(c1)c([nH]n2)c1cnc2c(c1)cccc2
| 0.017
| 7.769551
|
Nc1ncc(-c2ccc3n[nH]c(-c4cnc5ccccc5c4)c3c2)s1
| 0.810007
|
CPSQLTTLGVDGEFPEVHLGQWYFIAGAAPTKEELATFDPVDNIVFNMAAGSAPMQLHLRATIRMKDGLCVPRKWIYHLTEGSTDLRTEGRPDMKTELFSSSCPGGIMLNETGQGYQRFLLYNRSPHPPEKCVEEFKSLTSCLDSKAFLLTPRNQEACELSNN
|
OC(=O)C(CC(=O)O)(CC(=O)O)O
| 0.9
| 6.045757
|
O=C(O)CC(O)(CC(=O)O)C(=O)O
| -0.295081
|
ISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDEKIP
|
C[N@H+]1CC[C@@H]([C@@H](C1)O)c1c(O)cc(c2c1oc(cc2=O)c1ccccc1Cl)O
| 1
| 6
|
C[N@H+]1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
| -0.324415
|
HMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
|
O1CCN([C@H](C1)c1ccccc1)C1=C2C=NN=C2N=CC1
| 0.002
| 8.69897
|
C1=NN=C2N=CCC(N3CCOC[C@@H]3c3ccccc3)=C12
| 1.405838
|
VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGWVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACALRKKATVFRQQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNAMKLVVQAGLFHGNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYLPEVAPVYFPALEKILELLREILERELYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFRVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESW
|
COc1ccccc1n1c(CSc2[nH]cnc3-c2ncn3)nc2c(c1=O)c(Cl)ccc2
| 0.18
| 6.744728
|
COc1ccccc1-n1c(CSc2[nH]cnc3ncnc2-3)nc2cccc(Cl)c2c1=O
| 0.153014
|
KYDTRTLWTTPDTSPNCTIAQDKDSKLTLVLTKCGSQILANVSLIVVAGKYHIINNKTNPKIKSFTIKLLFNKNGVLLDNSNLGKAYWNFRSGNSNVSTAYEKAIGFMPNLVAYPKPSNSKKYARDIVYGTIYLGGKPDQPAVIKTTFNQETGCEYSITFNFSWSKTYENVEFETTSFTFSYIAQE
|
OC[C@H]([C@H]([C@@H]1O[C@](OCCn2nnc(c2)C[N@H+](Cc2nnn(c2)CCO[C@@]2(C[C@H](O)[C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)Cc2nnn(c2)CCO[C@@]2(C[C@H](O)[C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
| 78.599998
| 4.104578
|
CC(=O)N[C@@H]1[C@@H](O)C[C@](OCCn2cc(C[NH+](Cc3cn(CCO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)nn3)Cc3cn(CCO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)nn3)nn2)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
| -1.53953
|
LELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKLAMENYVLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGTNTRPSTGLLRHILQQVYNHSVTDPEKLNNYEPFSPEVYGETSFDLVAQMIDEIKMTDDDLFVDLGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKWYGKKHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFANMKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKSWTGKPVSYYLHTIDRTILENYFSSLKNP
|
Clc1cccc(c1)[C@@H](c1ccccn1)Nc1ccc(cc1Nc1ncccn1)S(=O)(=O)C
| 0.27
| 6.568636
|
CS(=O)(=O)c1ccc(N[C@@H](c2cccc(Cl)c2)c2ccccn2)c(Nc2ncccn2)c1
| 0.040126
|
SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR
|
CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)NCB(O)O)Cc1ccc(cc1)O
| 9.8
| 5.008774
|
CCN1CCN(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O
| -0.959869
|
SLPADILYEDQQCLVFRDVAPQAPVHFLVIPKKPIPRISQAEEEDQQLLGHLLLVAKQTAKAEGLGDGYRLVINDGKLGAQSVYHLHIHVLGGRQLQWPPG
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc2c3c1ncnc3N(NC2=N)C)COP(=O)(O)O
| 0.121
| 6.917214
|
CN1NC(=N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ncnc1c23
| 0.263592
|
MYVIRDEWGNQIWICPGCNKPDDGSPMIGCDDCDDWYHWPCVGIMTAPPEEMQWFCPKC
|
NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCCC(C)(C)C
| 0.79
| 6.102373
|
C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCC(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O
| -0.258786
|
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRWE
|
CCC[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC#C)[C@H](O)C)CC(C)C)[C@H](CC)C)[C@H](CC)C)C)NC(=O)[C@@](c1ccccc1)([NH3+])C
| 0.51
| 6.29243
|
C#CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](CCC)NC(=O)[C@](C)([NH3+])c1ccccc1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
| -0.136944
|
HMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASRLDLSGWFVAGYSGGDIYHS
|
Fc1ccc(cc1)CN1C(=O)C(=C([C@@H]1C(C)(C)C)O)C1=NS(=O)(=O)c2c1cccc2CNS(=O)(=O)C
| 0.003
| 8.522879
|
CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)cc1
| 1.292949
|
PSCKHCKDDVNRLCRVCACHLCGGRQDPDKQLMCDECDMAFHIYCLDPPLSSVPSEDEWYCPECRNDA
|
[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)O)CCCNC(=N)N)C)[C@H](O)C)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N
| 2.1
| 5.677781
|
C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O
| -0.530983
|
KKVVVGTDAAFAPFEYMQKGKIVGFDVDLLDAVMKAAGLDYELKNIGWDPLFASLQSKEVDMGISGITITDERKQSYDFSDPYFEATQVILVKQGSPVKNALDLKGKTIGVQNATTGQEAAEKLFGKGPHIKKFETTVVAIMELLNGGVDAVITDNAVANEYVKNNPNKKLQVIEDPKNFASEYYGMIFPKNSELKAKVDEALKNVINSGKYTEIYKKWFGKEPKLDRLKQ
|
OC(=O)[C@@H]([NH3+])CC1=NC=NC1
| 0.42
| 6.376751
|
[NH3+][C@@H](CC1=NC=NC1)C(=O)O
| -0.082888
|
LSSSLKTCYKYLNQTSRSFAAVIQALDGEMRNAVCIFYLVLRALDTLEDDMTISVEKKVPLLHNFHSFLYQPDWRFMESKEKDRQVLEDFPTISLEFRNLAEKYQTVIADICRRMGIGMAEFLDKHVTSEQEWDKYCHYVAGLVGIGLSRLFSASEFEDPLVGEDTERANSMGLFLQKTNIIRDYLEDQQGGREFWPQEVWSRYVKKLGDFAKPENIDLAVQCLNELITNALHHIPDVITYLSRLRNQSVFNFCAIPQVMAIATLAACYNNQQVFKGAVKIRKGQAVTLMMDATNMPAVKAIIYQYMEEIYHRIPDSDPSSSKTRQIISTIRTQN
|
OC(=O)[C@@H]1CCCN(C1)C(=O)CCC(=O)N(c1ccc(cc1[C@@H](c1ccccc1Cl)O)Cl)CC(C)(C)C
| 0.02
| 7.69897
|
CC(C)(C)CN(C(=O)CCC(=O)N1CCC[C@@H](C(=O)O)C1)c1ccc(Cl)cc1[C@H](O)c1ccccc1Cl
| 0.764759
|
SIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCPT
|
OCc1ccccc1O[P@](=O)(OCC1CCCCC1)O
| 2,300
| 2.638272
|
O=[P@](O)(OCC1CCCCC1)Oc1ccccc1CO
| -2.479548
|
CFEPPPATTTQTGFRGLSMGEVLHPATVKAKKERDAQYPPALAAVKAEGPPVSQVYKNVKVLGNLTEAEFLRTMTAITEWVSPQEGCTYCHDENNLASEAKYPYVVARRMLEMTRAINTNWTQHVAQTGVTCYTCHRGTPLPPYVRYLEPTLPLNNRETPTHVERVETRSGYVVRLAKYTAYSALNYDPFTMFLANDKRQVRVVPQTALPLVGVSRGKERRPLSDAYATFALMMSISDSLGTNCTFCHNAQTFESWGKKSTPQRAIAWWGIRMVRDLNMNYLAPLNASLPASRLGRQGEAPQADCRTCHQGVTKPLFGASRLKDYPELGPIK
|
C/C=C(/C=C/C=C/[C@@H]([C@H]([C@H]([C@H](CCc1oc2c(O)c(OC)cc(c2c(=O)c1C)OC)C)OC)C)OC)\C
| 1.3
| 5.886056
|
C/C=C(C)/C=C/C=C/[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C
| -0.397462
|
PPAVHLSNGPGQEPIAVMTFDLTKITKTSSSFEVRTWDPEGVIFYGDTNPKDDWFMLGLRDGRPEIQLHNHWAQLTVGAGPRLDDGRWHQVEVKMEGDSVLLEVDGEEVLRLRQVSGHPIMRIALGGLLFPASNLRLPLVPALDGCLRRDSWLDKQAEISASAPTSLRSC
|
O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
| 0.000182
| 9.739928
|
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
| 2.073174
|
SPGIWQLDTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAAWWAGIKQEFGQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGYSAGERIVDIIATDIQT
|
[AsH2]c1ccccc1
| 380
| 3.420216
|
[AsH2]c1ccccc1
| -1.97826
|
KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG
|
CCOc1ccc(cc1c1cc(NC(=O)c2ccco2)cc(c1)c1c(C)on(c1=O)C)C(=O)C
| 0.14
| 6.853872
|
CCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)on(C)c2=O)c1
| 0.222984
|
SVKLAGNSSLCPVSGWAIYSKDNSVRIGSKGDVFVIREPFISCSPLECRTFFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSASACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNILRTQESECACVNGSCFTVMTDGPSNGQASYKIFRIEKGKIVKSVEMNAPNYHYEECSCYPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDKTGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWTGTDNNFSIKQDIVGINEWSGYSGSFVQHPELTGLDCIRPCFWVELIRGRPKENTIWTSGSSISFCGVNSDTVGWSWPDGAELPFTID
|
CCC(O[C@@H]1C[C@@H](C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CC
| 0.00054
| 9.267606
|
CCC(CC)O[C@@H]1C[C@H](C(=O)O)C[C@H]([NH3+])[C@H]1NC(C)=O
| 1.770378
|
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHS
|
C[NH+](CCNc1ccn2c(n1)c(cn2)C1=CN=NC1)C
| 0.007
| 8.154902
|
C[NH+](C)CCNc1ccn2ncc(C3=CN=NC3)c2n1
| 1.057047
|
EKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDENALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAKSGTSEFLNKMTEASTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYVWSSKKTVWDWELMN
|
COC(=O)c1c(O)cc(c(c1CCc1nccn1Cc1ccc(o1)Cl)Cl)O
| 0.44
| 6.356547
|
COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(Cl)o1
| -0.09584
|
STGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVPTIDVVMTQVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERDGKHRVFHYPG
|
C[N@@H+]1CC[N@H+](CC1)CCCOc1ccc(cc1)Nc1ncc(nc1C(=O)N)c1ccc(c(c1)C)C
| 0.69
| 6.161151
|
Cc1ccc(-c2cnc(Nc3ccc(OCCC[NH+]4CC[NH+](C)CC4)cc3)c(C(N)=O)n2)cc1C
| -0.221105
|
SLAGAPKYIEHFSKFSPSPLSMKQFLDFGSSNACEKTSFTFLRQELPVRLANIMKEINLLPDRVLSTPSVQLVQSWYVQSLLDIMEFLDKDPEDHRTLSQFTDALVTIRNRHNDVVPTMAQGVLEYKDTYGDDPVSNQNIQYFLDRFYLSRISIRMLINQHTLIFDPAHPKHIGSIDPNCNVSEVVKDAYDMAKLLCDKYYMASPDLEIQEINAANSKQPIHMVYVPSHLYHMLFELFKNAMRATVESHESSLILPPIKVMVALGEEDLSIKMSDRGGGVPLRKIERLFSYMYSTGYGLPISRLYAKYFQGDLQLFSMEGFGTDAVIYLKALSTDSVERLPVYNKSAWRHYQTIQEAGDWCVP
|
Oc1ccc(c(c1)O)S(=O)(=O)n1cc2c(c1)cccc2
| 0.711
| 6.14813
|
O=S(=O)(c1ccc(O)cc1O)n1cc2ccccc2c1
| -0.229452
|
AISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGAAIQKFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSRETNVVLKPGMTFTIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLRKDDTIPAIISHDE
|
N[C@@H]1N=NC(=C1/N=N/c1cccc(c1)C(F)(F)F)N
| 0.25
| 6.60206
|
NC1=C(/N=N/c2cccc(C(F)(F)F)c2)[C@H](N)N=N1
| 0.061553
|
GEAPNQALLRILKETEFKKIKVLSSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLMDEEDMDDVVDADEYLIP
|
COc1cc2ncnc(c2cc1OCCC[NH+]1CCOCC1)Nc1ccc(c(c1)Cl)F
| 0.1236
| 6.907981
|
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1
| 0.257673
|
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK
|
CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C[C@@H]([C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1)CC(C)C)O)C
| 0.001
| 9
|
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1)C(C)C)C(=O)O
| 1.598822
|
NNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMEPEVVTRYYRAPEVILGMGYKENVDLWSVGCIMGEMVCHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRISVDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKEVMDLE
|
Oc1cccc(c1)Nc1nccc(n1)Nc1ccccc1C(=O)N
| 0.009
| 8.045757
|
NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
| 0.987077
|
LDNGLARTPTMGWLHWERFMCNLDCQEEPDSCISEKLFMEMAELMVSEGWKDAGYEYLCIDDCWMAPQRDSEGRLQADPQRFPHGIRQLANYVHSKGLKLGIYADVGNKTCAGFPGSFGYYDIDAQTFADWGVDLLKFDGCYCDSLENLADGYKHMSLALNRTGRSIVYSCEWPLYMWPFQKPNYTEIRQYCNHWRNFADIDDSWKSIKSILDWTSFNQERIVDVAGPGGWNDPDMLVIGNFGLSWNQQVTQMALWAIMAAPLFMSNDLRHISPQAKALLQDKDVIAINQDPLGKQGYQLRQGDNFEVWERPLSGLAWAVAMINRQEIGGPRSYTIAVASLGKGVACNPACFITQLLPVKRKLGFYEWTSRLRSHINPTGTVLLQLENTM
|
OC[C@H]1[NH2+]C[C@@H]([C@H]([C@@H]1O)O)O
| 18
| 4.744728
|
OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O
| -1.129144
|
LSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNA
|
Oc1ccc(cc1)c1oc2c(c1)cc(cc2)O
| 0.0057
| 8.244125
|
Oc1ccc(-c2cc3cc(O)ccc3o2)cc1
| 1.114246
|
SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
|
[NH3+]CCc1ccc(cc1)[C@@H]1C=NN=C1C
| 5.2
| 5.283997
|
CC1=NN=C[C@H]1c1ccc(CC[NH3+])cc1
| -0.78343
|
SSGLVPRGSHMQFVNKQFNYKDPVNGVDIAYIKIPMQPVKAFKIHNKIWVIPERDTFTNPEEGDLNPPVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESLENPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFKEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVGASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLKN
|
ONC(=O)/C=C/c1ccc(cc1Cl)Cl
| 0.3
| 6.522879
|
O=C(/C=C/c1ccc(Cl)cc1Cl)NO
| 0.010792
|
FRPFKSPLPLCPFRGFFPFHKDNAIRLGENKDVIVTREPYVSCDNDNCWSFALAQGALLGTKHSNGTIKDRTPYRSLIRFPIGTAPVLGNYKEICIAWSSSSCFDGKEWMHVCMTGNDNDASAQIIYGGRMTDSIKSWRKDILRTQESECQCIDGTCVVAVTDGPAANSADYRVYWIREGKIIKYENVPKTKIQHLEECSCYVDIDVYCICRDNWKGSNRPWMRINNETILETGYVCSKFHSDTPRPADPSTMSCDSPSNVNGGPGVKGFGFKAGDDVWLGRTVSTSGRSGFEIIKVTEGWINSPNHVKSITQTLVSNNDWSGYSGSFIVKAKDCFQPCFYVELIRGRPNKNDDVSWTSNSIVTFCGLDNEPGSGNWPDGSNIGFMPK
|
OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)NC(=N)N)C(=O)O)OC)O
| 0.00131
| 8.882729
|
CO[C@H]([C@H](O)CO)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
| 1.523642
|
HMLSDEQMQIINSLVEAHHKTYDDSYSDFVRFRPPVRRLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTAEDQIALLKSSAIEIIMLRSNQSFSLEDMSWSCGGPDFKYCINDVTKAGHTLELLEPLVKFQVGLKKLKLHEEEHVLLMAICLLSPDRPGVQDHVRIEALQDRLCDVLQAYIRIQHPGGRLLYAKMIQKLADLRSLNEEHSKQYRSLSFQPEHSMQLTPLVLEVFGSEV
|
CCC/C(=C\C=C/1\C[C@@H](O)C[C@@H](C1=C)O)/c1cccc(c1)CCCCCC(O)(C)C
| 0.0176
| 7.754488
|
C=C1/C(=C\C=C(/CCC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O
| 0.80035
|
KIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK
|
ONC(=O)[C@@H](c1ccc(cc1)n1cccn1)NC(=O)c1cccc(c1)N
| 5.5
| 5.259637
|
Nc1cccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)c1
| -0.799046
|
LPPGWEKAMSRSSGRVYYFNHITNASQWERPSEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
|
O=C(c1nc([nH]c1C(=O)O)c1ccccc1)N1CCOCC1
| 15
| 4.823909
|
O=C(O)c1[nH]c(-c2ccccc2)nc1C(=O)N1CCOCC1
| -1.078382
|
PSYLKDDDGRSLILRGFNTASSAKSAPDGMPQFTEADLAREYADMGTNFVRFLISWRSVEPAPGVYDQQYLDRVEDRVGWYAERGYKVMLDMHQDVYSGAITPAIGNGAPAWATYMDGLPVEPQPRWELYYIQPGVMRAFDNFWNTTGKHPELVEHYAKAWRAVADRFADNDAVVAYDLMNEPFGGSLQGPAFEAGPLAAMYQRTTDAIRQVDQDTWVCVAPQAIGVNQGLPSGLTKIDDPRAGQQRIAYCPHLYPLPLHEGLARTLTDVTIDAWRANTAHTARVLGDVPIILGEFGLDTTLPGARDYIERVYGTAREMGAGVSYWSSDPGPWGPYLPDGTQTLLVDTLNKPYPRAVAGTPTEWSSTSDRLQLTIEPDAAITAPTEIYLPEAGFPGDVHVEGADVVGWDRQSRLLTVRTPADSGNVTVTVTPAA
|
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[NH2+]C[C@@H]2CO)[C@@H]([C@H]([C@@H]1O)O)O
| 5
| 5.30103
|
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[NH2+]C[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
| -0.77251
|
GNSEADRQLLEAAKAGDVETVKKLCTVQSVNCRDIEGRQSTPLHFAAGYNRVSVVEYLLQHGADVHAKDKGGLVPLHNACSYGHYEVAELLVKHGAVVNVADLWKFTPLHEAAAKGKYEICKLLLQHGADPTKKNRDGNTPLDLVKDGDTDIQDLLR
|
OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CO)CCCNC(=N)N)Cc1ccccc1)CO)CCC(=O)N)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)[NH3+])CCCNC(=N)N)CCC(=O)N
| 4.2
| 5.376751
|
N=C(N)NCCC[C@H](NC(=O)[C@@H]([NH3+])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](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(N)=O
| -0.723967
|
SLVVFPFKHEHPEVLLHNVRVAAAHPRVHEVLCIGYERDQTYEAVERAAPEISRATGTPVSVRLQERLGTLRPGKGDGMNTALRYFLEETQWERIHFYDADITSFGPDWITKAEEAADFGYGLVRHYFPRASTDAMITWMITRTGFALLWPHTELSWIEQPLGGELLMRREVAAMLYEDERVRRRSDWGIDTLYTFVTVAAGVSIYECYIPEGKAHRLYGGLDDLRTMLVECFAAIQSLQHEVVGQPAIHRQEHPHRVPVHIAERVGYDVEATLHRLMQHWTPRQVELLELFTTPVREGLRTCQRRPAFNFMDEMAWAATYHVLLEHFQPGDPDWEELLFKLWTTRVLNYTMTVALRGYDYAQQYLYRMLGRYRYQAALE
|
O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O
| 0.5
| 6.30103
|
N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1
| -0.131431
|
HSTEEGLFSQKSFLVLGFSNENESNIANIIKENAGKIMSLLSRTVADYAVVPLLGCEVEATVGEVVTNTWLVTCIDYQTLFDPKSNPLFTPVPVMTGMTPLEDCVISFSQCAGAEKESLTFLANLLGASVQEYFVRKSNAKKGMFASTHLILKERGGSKYEAAKKWNLPAVTIAWLLETARTGKRADESHFLIENS
|
OC[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)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(=O)O)COP(=O)(O)O)C)C(C)C)CC(C)C)CC(=O)O)[NH3+]
| 20.6
| 4.686133
|
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
| -1.166708
|
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
[NH3+]CCc1ccccc1
| 11,000
| 1.958607
|
[NH3+]CCc1ccccc1
| -2.915267
|
PRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
|
NC(=O)Nc1ccc2c(c1)/C(=C/C1=NCC(=C1)c1cccc(c1)C(=O)NCC[NH+]1CCCCC1)/C(=O)N2
| 0.004
| 8.39794
|
NC(=O)Nc1ccc2c(c1)/C(=C/C1=NCC(c3cccc(C(=O)NCC[NH+]4CCCCC4)c3)=C1)C(=O)N2
| 1.212854
|
MRHERVVIIKNMFHPMDFEDDPLVLNEIREDLRVECSKFGQIRKLLLFDRHPDGVASVSFRDPEEADYCIQTLDGRWFGGRQITAQAWDGTTDY
|
OC[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)C)CC(=O)O)CC1=CN=C2[C@@H]1C=CC=C2)CCCNC(=N)N)[NH3+]
| 0.229
| 6.640164
|
CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](C)C(=O)O
| 0.085981
|
ATSMAYLPQTIVLCELRHDASEASAPLGTSEIVLVPKWRLKERMKTGCVALVLCLNITVDPPDVCARIEAWIDPFSMAPPKALETIGKNLSTQYERWQPRARYKVQLDPTVDEVRKLCLTCRKYAKTERVLFHYNGHGVPKPTANGEIWVFNKSYTQYIPLPISELDSWLKTPSIYVFDCSAARMILNAFAELHDWGSSGSSGSSRDCILLAACDVHETLPQSVEFPADVFTSCLTTPIKMALKWFCRRSLLKEIIDESLIDRIPGRQNDRKTLLGELNWIFTAVTDTIAWNVLPHELFQRLFRQDLLVASLFRNFLLAERIMRSANCNPISHPMLPPTHQHHMWDAWDMAAEICLSQLPQLVLDPSTEFQPSPFFTEQLTAFEVWLDHGSEHKKPPEQLPIVLQVLLSQCHRFRALVLLGRFLDMGSWAVDLALSVGIFPYVLKLLQTTTNELRQILVFIWTKILALDKSCQIDLVKDGGHTYFIRFLDSSGAFPEQRAMAAFVLAVIVDGHRRGQEACLEANLIGVCLGHLEEPLFLQWLCLCLGKLWEDFMEAQIMGREANAFEKLAPLLSEPQPEVRAAAVFALGTLLDEFDDDEKIRAEDAIIKSLLDVVSDGSPLVRAEVAVALARFAFGHKQHLKLAAASYWAVYSQCVRAMFALAKDPSPRIASLGRRVLSIIGIEERSLLPLSTIYGWSCGHFSKPLSQEIAAKREEKEKFALEHIAKCQHSSISKLNNNPIANWDTRFETGTKTALLHPFSPIVVAADENERIRVWNYEEATLLNGFDNHDFPDKGISKLCLINELDDSLLLVASCDGSVRIWKNYATKGKQKLVTGFSSIQLNAVVDWQQQSGYLYASGETSTVTLWDLEKEQLVRSVPSESECGVTALSASQVHGGQLAAGFADGSLRLYDVRSPEPLVCATRPHQKVERVVGLSFQPGLDPAKVVSASQAGDIQFLDLRTTRDTYLTIDAHRGSLTALAVHRHAPIIASGSAKQLIKVFSLQGEQLGIIRYYPSFMAQKIGSVSCLTFHPYQVLLAAGAADSFVSIYTHD
|
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C[NH3+])CC(C)C)Cc1ccccc1
| 0.36
| 6.443697
|
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C[NH3+])C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
| -0.03997
|
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDDEEDMDDVVDADEYLIPQ
|
CC[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1)C1=N[C@H]2C(=C1)C(=NC=N2)N[C@@H](c1ccccc1)C
| 0.0109
| 7.962574
|
CC[NH+]1CC[NH+](Cc2ccc(C3=N[C@@H]4N=CN=C(N[C@H](C)c5ccccc5)C4=C3)cc2)CC1
| 0.933749
|
DIVLTQSHKFMSTSVGDRVSITCKASQDVGTAVAWYQQKPGQSPKLLIYWASTRHTGVPDRFTGSGSGTDFTLTISNVQSEDLADYFCQQYSSYPLTFGAGTKLELKRQVQLQEPGGELVRPGASVKLSCKASGYTFTSYWINWVKQRPGQGLEWIGNIYPSDSYTNYNQKFKDKATLTVDKSSSTAYMQLSSLTSEDSAVYFCARWGYWGQGTLVTVSA
|
[NH3+][C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
| 1.54
| 5.812479
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)O
| -0.444631
|
NSIIVSPRQRGNPVLKFVRNVPWEFGDVIPDYVLGQSTCALFLSLRYHNLHPDYIHGRLQSLGKNFALRVLLVQVDVKDPQQALKELAKMCILADCTLILAWSPEEAGRYLETYKA
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](CC)C)Cc1ccccc1)[C@H](O)C)CC(=O)O)[C@H](CC)C)[C@H](CC)C)[NH3+]
| 0.78
| 6.107905
|
CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
| -0.255239
|
HGVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGKFIDGEMIEGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLPDPYESERVYVAESLISSAGEGLFSKVAVGPNTVMSFYNGVRITHQEVDSRDWALNGNTLSLDEETVIDVPEPYNHVSKYCASLGHKANHSFTPNCIFDMFVHPRFGPIKCIRTLRAVEADEELTVAYGYDHSPPEAPEWYQVELKAFQATQ
|
[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)O)CCCNC(=N)N)CC(=O)O)CCCC[NH+](C)C)CO)NC(=O)[C@@H](NC(=O)C)CO
| 70
| 4.154902
|
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH+](C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
| -1.507268
|
EGLEAVRKRPGMYIGSTDKRGLHHLVYEIVDNSVDEVLNGYGNEIDVTINKDGSISIEDNGRGMPTGIHKSGKPTVEVIFTVLHAGHGVGASVVNALSEWLEVEIHRDGNIYHQSFKNGGSPSSGLVKKGKTKKTGTKVTFKPDDTIFKASTSFNFDVLSERLQESAFLLKNLKITLNDLRSGKERQEHYHYEEGIKEFVSYVNEGKEVLHDVATFSGEANGIEVDVAFQYNDQYSESILSFVNNVRTKDGGTHEVGFKTAMTRVFNDYARRINELKTDKNLDGNDIREGLTAVVSVRIPEELLQFKSKLGTSEARSAVDSVVADKLPFYLEEKGQLSKSLVKKAIKAQQAREAARKAREDARS
|
CO[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)N)[C@@H](O[C@H]1N1C(=O)/C(=C(\[C@H]2[C@@H](C)C=C[C@@H]3[C@@H]2C(=C)CC[C@H]3O[C@@H]2O[C@H](C)[C@H]([C@](C2)(O)[C@@H](NC(=O)[C@@H]2N=C(C(=C2Cl)Cl)C)C)O)/O)/C(=O)[C@@H]1C(C)C)C
| 0.5
| 6.30103
|
C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)[C@@H]3N=C(C)C(Cl)=C3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2C=C[C@H](C)[C@H](/C(O)=C3/C(=O)[C@H](C(C)C)N([C@@H]4O[C@@H](C)[C@@H](OC(N)=O)[C@@H](OC(C)=O)[C@H]4OC)C3=O)[C@@H]12
| -0.131431
|
GVQLQESGPGLVKPSQSLSLTCTVTGYSITSDYAWNWIRQFPGNKLEWMGYITYSGSTGYNPSLKSRISITRDTSKNQFFLQLNSVTTEDTATYYCASYDDYTWFTYWGQGTLVTVSAAKTTPPSVFPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSPRPSETVTCNVAHPASSTKVDKKIVPRDC
|
[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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)N)CC(C)C)C(C)C)CCC(=O)O)CCC(=O)O)CC(C)C)[NH3+]
| 0.0119
| 7.924453
|
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(C)C)C(=O)O
| 0.909311
|
SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
|
[NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@H](CC)C)CC(=O)O)CC(=O)N)CC(C)C
| 39.700001
| 4.401209
|
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC1=O
| -1.349366
|
GSGERDSREEILKAFRLFDDDNSGTITIKDLRRVAKELGENLTEEELQEMIAEADRNDDNEIDEDEFIRIMKKTSLF
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CCCC[NH3+])CC(=O)O)CC1=NC=NC1)Cc1ccccc1)CC(C)C)CC(C)C)CCCNC(=N)N)CC1=NC=NC1)CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])[NH3+])CCCC[NH3+])CCCNC(=N)N)CCC(=O)O)CC(C)C)CCC(=O)O)CO
| 0.05
| 7.30103
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O
| 0.509648
|
MHLKIVCLSDEVREMYKNHKTHHEDSGLDLFIVKDEVLKPKSTTFVKLGIKAIALQYKSNYYNIVNTSFLLFPRSSISKTPLRLANSIGLIDAGYRGEIIAALDNTSDQEYHIKKNDKLVQLVSFTGEPLSFELVEELDETS
|
F[C@H]1C[C@@H](O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)n1ccc(=O)[nH]c1=O
| 4.98
| 5.302771
|
O=c1ccn([C@H]2C[C@H](F)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
| -0.771394
|
AYYSMYLKEIFVDNFRNLKKQKLEFCEGVNLIYGLNAQGKSNLLEAIRLLSMGRSFRGSKMSELVKFDEEYFYVRGLVRSADFYEKKIEFGYKVNGNKVIKVNGNKLKSTGEILGHFLTVIFSPEDIEIIKEGPSRRRKYLDACISVIDKNYFFDLLQYNKTLSNRNSLLKKIKEEGKGEDLLEIFDEKLAEYGARIIKVRNNYLEKLKNSMSKFLMEISNEKLEIIYLNSAGVKEVHEENLIREKLKNRLTKSLTLDLKYLSTQVGPHREDFKILINGYDSRVYSSQGQKRTAALCLKLSELEILEEETGEKPVLLLDDVMSELDDNRKKYILKKLEGFQSFITHTSKSDVEGDCCFKIYDGIVDKL
|
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 1.3
| 5.886056
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -0.397462
|
MMFHKIYIQKHDNVSILFADIEGFTSLASQCTAQELVMTLNELFARFDKLAAENHCLRIKILGDCYYCVSGLPEARADHAHCCVEMGMDMIEAISLVREMTGVNVNMRVGIHSGRVHCGVLGLRKWQFDVWSNDVTLANHMEAGGKAGRIHITKATLSYLNGDYEVEPGCGGERNAYLKEHSIETFLIL
|
CNc1ccccc1C(=O)O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O
| 0.11
| 6.958607
|
CNc1ccccc1C(=O)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]1O
| 0.290128
|
SRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP
|
FC[C@H]1CC(=O)N(C1)[C@H]1C[N@H+]2CCc3c([C@@H]2C[C@@H]1[NH3+])cc(c(c3)OC)OC
| 0.0068
| 8.167491
|
COc1cc2c(cc1OC)[C@@H]1C[C@H]([NH3+])[C@@H](N3C[C@@H](CF)CC3=O)C[N@H+]1CC2
| 1.065118
|
PINVAIFGSTGSIGTNALNIIRECNKIENVFNVKALYVNKSVNELYEQAREFLPEYLCIHDKSVYEELKELVKNIKDYKPIILCGDEGMKEICSSNSIDKIVIGIDSFQGLYSTMYAIMNNKIVALANKESIVSAGFFLKKLLNIHKNAKIIPVDSEHSAIFQCLDNNKVLKTKCLQDNFSKINNINKIFLCSSGGPFQNLTMDELKNVTSENALKHPKWKMGKKITIDSATMMNKGLEVIETHFLFDVDYNDIEVIVHKECIIHSCVEFIDKSVISQMYYPDMQIPILYSLTWPDRIKTNLKPLDLAQVSTLTFHKPSLEHFPCIKLAYQAGIKGNFYPTVLNASNEIANNLFLNNKIKYFDISSIISQVLESFNSQKVSENSEDLMKQILQIHSWAKDKATDIYNKHN
|
O=C(N(O)C)C[C@H](CP(=O)(O)O)CCCc1cccc2c1cccc2
| 0.28
| 6.552842
|
CN(O)C(=O)C[C@@H](CCCc1cccc2ccccc12)CP(=O)(O)O
| 0.03
|
KYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQKK
|
F[C@H]1CCN(C1)C(=O)[C@H](Nc1nc(=O)c2c([nH]1)n(nc2)C1CCCC1)C
| 0.0087
| 8.060481
|
C[C@@H](Nc1nc(=O)c2cnn(C3CCCC3)c2[nH]1)C(=O)N1CC[C@H](F)C1
| 0.996516
|
LTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTA
|
[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@H](OP(=O)(O)O)C)C(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)N)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1ccc(cc1)O)CCCC[NH3+])NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)[NH3+])CC(=O)O)CS)CC(C)C)CS
| 8.6
| 5.065502
|
CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CCSC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)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@@H](C)OP(=O)(O)O)[C@@H](C)O)[C@@H](C)O)C(C)C
| -0.923502
|
KLEFMEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDS
|
Cc1ccc2c(n1)c(cc(c2)c1ccc(cc1)C[C@](n1nnc2c1cccc2)(c1ccccc1)Cc1ccc(cc1)C(P(=O)(O)O)(F)F)P(=O)(O)O
| 0.012
| 7.920819
|
Cc1ccc2cc(-c3ccc(C[C@@](Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)(O)O)c2n1
| 0.906981
|
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGEC
|
[NH3+][C@H](C(=O)O)Cc1c(o[nH]c1=O)C(C)(C)C
| 3.5
| 5.455932
|
CC(C)(C)c1o[nH]c(=O)c1C[C@H]([NH3+])C(=O)O
| -0.673205
|
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSA
|
Nc1ccccc1c1nc2ccccc2c(=O)[nH]1
| 0.7
| 6.154902
|
Nc1ccccc1-c1nc2ccccc2c(=O)[nH]1
| -0.225111
|
GSHMALSLTADQMVSALLDAEPPILYSEYEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMPSYDLLLEMLDAHRLHAP
|
OC(=O)/C=C/c1cc(F)c(c(c1)F)[C@]1(C)[C@@H]2N=c3c(=C2C[C@H]([N@H+]1CC(F)(C)C)C)cccc3
| 0.0004
| 9.39794
|
C[C@@H]1CC2=c3ccccc3=N[C@H]2[C@@](C)(c2c(F)cc(/C=C/C(=O)O)cc2F)[N@@H+]1CC(C)(C)F
| 1.853933
|
MFYGTVSSPDSGVYEMKIGSIIFQVASGDITKEEADVIVNSTSNSFNLKAGVSKAILECAGQNVERECSQQAQQRKNDYIITGGGFLRCKNIIHVIGGNDVKSSVSSVLQECEKKNYSSICLPAIGTGNAKQHPDKVAEAIIDAIEDFVQKGSAQSVKKVKVVIFLPQVLDVFYANMKKREG
|
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
| 1.9
| 5.721246
|
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
| -0.503118
|
MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNGAKSRWYNQTPNRAKRVITTFRTGTWDAYK
|
c1ccccc1
| 400
| 3.39794
|
c1ccccc1
| -1.992541
|
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQ
|
Clc1ccc(cc1)CC1=C(C2=c3ccc(cc3=NC2)Cl)[C@@](N(C1=O)C)(O)Cc1ccc(cc1)Cl
| 0.5
| 6.30103
|
CN1C(=O)C(Cc2ccc(Cl)cc2)=C(C2=c3ccc(Cl)cc3=NC2)[C@@]1(O)Cc1ccc(Cl)cc1
| -0.131431
|
GHMQDLSVHLWYAGPMERAGAESILANRSDGTFLVRQRVKDAAEFAISIKYNVEVKHIKIMTAEGLYRITEKKAFRGLTELVEFYQQNSLKDCFKSLDTTLQFPFKE
|
OC[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)CCC(=O)O)CC(=O)O)C)Cc1ccc(cc1)OP(=O)(O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC(=O)O)[NH3+])CCC(=O)O)Cc1ccc(cc1)O)CCC(=O)O
| 71
| 4.148742
|
CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O
| -1.511218
|
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT
|
Clc1ccc(s1)C(=O)NCCNC(=O)c1ccc(cc1)n1ccccc1=O
| 0.0015
| 8.823909
|
O=C(NCCNC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
| 1.485933
|
SHSMRYFYTAMSRPGRGEPRFIAVGYVDDTQFVRFDSDAASPRTEPRAPWIEQEGPEYWDRNTQIFKTNTQTYRESLRNLRGYYNQSEAGSHIIQRMYGCDLGPDGRLLRGHDQSAYDGKDYIALNEDLSSWTAADTAAQITQRKWEAARVAEQLRAYLEGLCVEWLRRYLENGKETLQRADPPKTHVTHHPVSDHEATLRCWALGFYPAEITLTWQRDGEDQTQDTELVETRPAGDRTFQKWAAVVVPSGEEQRYTCHVQHEGLPKPLTLRWEP
|
CC[C@@H]([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)N[C@H](C(=O)O)CC(C)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)[C@H](O)C)CC(C)C)[NH3+])C
| 17
| 4.769551
|
CC[C@H](C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
| -1.11323
|
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.