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
|
|---|---|---|---|---|---|
METVQDCENKLPPSLKSRLCEIRRYEIIEGPEMDKHIHCVMRALDFVYEDGRGDYHKLYDPLNIIELDKRHDVNLEKCIGECVQVPTSERAHVFYKCLLKSTTGRTFKKVFDLMELKKAGKVPQHQRYTAEFVQIMKDYDKALNC | c1cc2c(cc1O)c(c[nH]2)CCN | 0.0024 | 8.619789 | NCCc1c[nH]c2ccc(O)cc12 | 1.355076 |
METVQDCENKLPPSLKSRLCEIRRYEIIEGPEMDKHIHCVMRALDFVYEDGRGDYHKLYDPLNIIELDKRHDVNLEKCIGECVQVPTSERAHVFYKCLLKSTTGRTFKKVFDLMELKKAGKVPQHQRYTAEFVQIMKDYDKALNC | c1ccc2c(c1)c(c[nH]2)CCN | 0.053 | 7.275724 | NCCc1c[nH]c2ccccc12 | 0.493425 |
SNAMRDLKRHALFDPLTEALNRRGCEQAMRDSVTAAQREGWPFVLFVLDMDNLKPINDRFGHLAGDRVLVRLVESAYGWLGAQDWIGRWGGDEFLIGVHASEDEATLKLNQWLSMLEREDAEEAPLHVSAGSAVCEVGIDATELYRRADAAMYRAKFSGGRRLVRDG | c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H](CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N | 8.26 | 5.08302 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]4[C@@H](CO[P@](=O)(O)O[C@H]3[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]4O)c(=O)[nH]1 | -0.912272 |
MGSSHHHHHHSSGLVPRGSHMNAPIETDVLILGGGPVGMALALDLAHRQVGHLVVDAGDGTITHPKVSTIGPRSMELFRRWGVAKQIRTAGWPGDHPLDAAWVTRVGGHEVYRIPLGTADTRATPEHTPEPDAICPAHWLAPLLAEAVGERLRTRSRLDSFEQRDDHVRATITDLRTGATRAVHARYLVACDGASSPTRKALGIDAPPRHRTQVFRNILFRAPELRSLLGERAALVFFLMLSSSLRFPLRSLDGRGLYNLVVGVDDASKSTMDSFELVRRAVAFDTEIEVLSDSEWHLTHRVADSFSAGRVFLTGDAAHTLSPSGGFGMNTGIGSAADLGWKLAATLRGWAGPGLLATYEEERRPVAITSLEEANVNLRRTMDRELPPGLHDDGPRGERIRAAVAEKLERSGARREFDAPGIHFGHTYRSSIVCGEPETEVATGGWRPSARPGARAPHAWLTPTTSTLDLFGRGFVLLSFGTTDGVEAVTRAFADRHVPLETVTCHAPEIHALYERAHVLVRPDGHVAWRGDHLPAELGGLVDKVRGAA | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O | 20 | 4.69897 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | -1.158478 |
SNKKMINGGTVNNWICINFSRQVQDNLARTFCQELAQMCYVSGMAFNPEPVLPPVSARPEQVEKVLKTRYHDATSKLSQGKEIDLLIVILPDNNGSLYGDLKRICETELGIVSQCCLTKHVFKMSKQYMANVALKINVKVGGRNTVL | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O | 980 | 3.008774 | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -2.242027 |
SNKKMINGGTVNNWICINFSRQVQDNLARTFCQELAQMCYVSGMAFNPEPVLPPVSARPEQVEKVLKTRYHDATSKLSQGKEIDLLIVILPDNNGSLYGDLKRICETELGIVSQCCLTKHVFKMSKQYMANVALKINVKVGGRNTVL | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O | 3,000 | 2.522879 | Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1 | -2.553524 |
SNKKMINGGTVNNWICINFSRQVQDNLARTFCQELAQMCYVSGMAFNPEPVLPPVSARPEQVEKVLKTRYHDATSKLSQGKEIDLLIVILPDNNGSLYGDLKRICETELGIVSQCCLTKHVFKMSKQYMANVALKINVKVGGRNTVL | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N | 4,990 | 2.301899 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -2.695189 |
SNKKMINGGTVNNWICINFSRQVQDNLARTFCQELAQMCYVSGMAFNPEPVLPPVSARPEQVEKVLKTRYHDATSKLSQGKEIDLLIVILPDNNGSLYGDLKRICETELGIVSQCCLTKHVFKMSKQYMANVALKINVKVGGRNTVL | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N | 6,130 | 2.212539 | Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -2.752476 |
MHHHHHHMRGTLRVGTEATFPPFGFKDENGKLVGFDIDLAKAIAKKLGVKVEFKPMDFDGIIPALQSGKIDVVIAGMTITEERKKQVDFSDPYFEAGQAIVVKKGNDSIKSLEDLKGKKVGVQLGSTSEQHVKKVAKDAGVKVKKFDNFSEAFQELKSGRVDAVVTDNAVALAYVKQNPNAGVKIVGETFSGEPYGIAVRKGNSELLEKINKALEEMKKDGTYDKIYEKWFGE | C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N | 5.73 | 5.241846 | NC(=[NH2+])NCCC[C@H](N)C(=O)O | -0.810452 |
MHHHHHHMRGTLRVGTEATFPPFGFKDENGKLVGFDIDLAKAIAKKLGVKVEFKPMDFDGIIPALQSGKIDVVIAGMTITEERKKQVDFSDPYFEAGQAIVVKKGNDSIKSLEDLKGKKVGVQLGSTSEQHVKKVAKDAGVKVKKFDNFSEAFQELKSGRVDAVVTDNAVALAYVKQNPNAGVKIVGETFSGEPYGIAVRKGNSELLEKINKALEEMKKDGTYDKIYEKWFGE | C(CC(=O)N)[C@@H](C(=O)O)N | 1,170 | 2.931814 | NC(=O)CC[C@H](N)C(=O)O | -2.291364 |
XSLTHRKFGGSGGSPFSGLSSIAVRSGSYLDAIIIDGVHHGGSGGNLSPTFTFGSGEYISNMTIRSGDYIDNISFETNMGRRFGPYGGSGGSANTLSNVKVIQINGSAGDYLDSLDIYYEQY | O(C1OC(C(O)C(O)C1O)CO)C1C(OC(C(O)C1O)CO)O | 394 | 3.404504 | OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O | -1.988333 |
VDFHGYARSGIGWTGSGGEQQCFQTTGAQSKYRLGNECETYAELKLGQEVWKEGDKSFYFDTNVAYSVAQQNDWEATDPAFREANVQGKNLIEWLPGSTIWAGKRFYQRHDVHMIDFYYWDISGPGAGLENIDVGFGKLSLAATRSSEAGGSSSFASNNIYDYTNETANDVFDVRLAQMEINPGGTLELGVDYGRANLRDNYRLVDGASKDGWLFTAEHTQSVLKGFNKFVVQYATDSMTSQGKGLSQGSGVAFDNEKFAYNINNNGHMLRILDHGAISMGDNWDMMYVGMYQDINWDNDNGTKWWTVGIRPMYKWTPIMSTVMEIGYDNVESQRTGDKNNQYKITLAQQWQAGDSIWSRPAIRVFATYAKWDEKWGYDYTGNADNNANFGKAVPADFNGGSFGRGDSDEWTFGAQMEIWW | O(C1C(O)(CO)OC(CO)C1O)C1C(O)C(O)C(O)C(CO)O1 | 15,000 | 1.823909 | OCC1OC(OC2C(O)C(CO)OC2(O)CO)C(O)C(O)C1O | -3.001619 |
SGIALSRLAQERKAWRKDHPFGFVAVPTKNPDGTMNLMNWECAIPGAAGTPWAGGLFKLRMLFKDDYPSSPPKCKFEPPLFHPNVYPSGTVCLSILEEDKDWRPAITIKQILLGIQELLNEPNIQDPAQAEAYTIYCQNRVEYEKRVRAQAKKFAPS | CCOC(=O)CCc1ccc(c(c1)O)c2ccccc2O | 3,000 | 2.522879 | CCOC(=O)CCc1ccc(-c2ccccc2O)c(O)c1 | -2.553524 |
SGIALSRLAQERKAWRKDHPFGFVAVPTKNPDGTMNLMNWECAIPGAAGTPWAGGLFKLRMLFKDDYPSSPPKCKFEPPLFHPNVYPSGTVCLSILEEDKDWRPAITIKQILLGIQELLNEPNIQDPAQAEAYTIYCQNRVEYEKRVRAQAKKFAPS | c1ccc(c(c1)c2ccccc2O)O | 5,800 | 2.236572 | Oc1ccccc1-c1ccccc1O | -2.737069 |
SAPGEDEECGRVRDFVAKLANNTHQHVFDDLRGSVSLSWVGDSTGVILVLTTFHVPLVIMTFGQSKLYRSEDYGKNFKDITDLINNTFIRTEFGMAIGPENSGKVVLTAEVSGGSRGGRIFRSSDFAKNFVQTDLPFHPLTQMMYSPQNSDYLLALSTENGLWVSKNFGGKWEEIHKAVCLAKWGSDNTIFFTTYANGSCKADLGALELWRTSDLGKSFKTIGVKIYSFGLGGRFLFASVMADKDTTRRIHVSTDQGDTWSMAQLPSVGQEQFYSILAANDDMVFMHVDEPGDTGFGTIFTSDDRGIVYSKSLDRHLYTTTGGETDFTNVTSLRGVYITSVLSEDNSIQTMITFDQGGRWTHLRKPENSECDATAKNKNECSLHIHASYSISQKLNVPMAPLSEPNAVGIVIAHGSVGDAISVMVPDVYISDDGGYSWTKMLEGPHYYTILDSGGIIVAIEHSSRPINVIKFSTDEGQCWQTYTFTRDPIYFTGLASEPGARSMNISIWGFTESFLTSQWVSYTIDFKDILERNCEEKDYTIWLAHSTDPEDYEDGCILGYKEQFLRLRKSSMCQNGRDYVVTKQPSICLCSLEDFLCDFGYYRPENDSKCVEQPELKGHDLEFCLYGREEHLTTNGYRKIPGDKCQGGVNPVREVKDLKKKCTSNFLSPEKQNSKSNSGSAMIEGRGVGHHHHHH | CC(C)CCN1CC(=O)N=N1 | 63.099998 | 4.199971 | CC(C)CCN1CC(=O)N=N1 | -1.478376 |
MSHGKQFTLYTHKGGPNGWKVTIVLEELGLTYESIFLDFQKGEHKAPEYLKVNPNGRIPALIDHKNNDYTVWESNAIIQYLVDKYDKDRKVSVAPGTNEYYTQLQWLYFQASGQGPYYGQAAWFSVYHPEKVPSAIERYRNEIKRVLGVLESVLSKQEFLVDGKATVADFSFLPWNEGAAKFLLEGSQFEEEFPATAKWHKKLLERPAIAKVWEERAKVSAH | C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N | 0.94 | 6.026872 | N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O | -0.307188 |
GSAPSVKGVSFDQANNLLIEPARIEEEELTLTILRQTGGLGISIAGGKGSTPYKGDDEGIFISRVSEEGPAARAGVRVGDKLLEVNGVALQGAEHHEAVEALRGAGTAVQMRVWRERM | [P+](OCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1[N+]CCC1)Cc1[nH0]c[nH]c1)C(O)C)CC(=O)N)CCC(=O)[O-])C(O)C)C(=O)NC(C(=O)[O-])CC(C)C)([O-])([O-])[O-] | 6.083 | 5.215882 | CC(C)CC(NC(=O)C(CO[P+]([O-])([O-])[O-])NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC[N+]1)C(C)O)C(C)O)C(=O)[O-] | -0.827096 |
MDDANSSDSKVLNVWAMGDEAKSLKELAQKFTKDTGIEVKVQVIPWANAHDKLLTAVASKSGPDVVQMGTTWMPEFVEAGALLDITKDVEKSKNMNSDLFFPGSVKTTQFDGKTYGVPWYAETRVLFYRTDLLKKVGYNEAPKTWDELSDAALKLSKRGKDMYGFAIDPNEQTTGFIFGRQNGSPLFDKDGTPVFNKKPFVDTVTYLDSFIKNGSAPDTDLGLDASQSFGGDGIVPMFMSGPWMVNTLKDTAPDIDGKWATAVLPKKENNESSLGGANLSIFKYSNKKDDALKFMDYMSQPDVQLSWLKDTNSMPARMDAWEDDMLKNDPYYKVFGEQMKTAEPMPLIPQFEEIAQLYGKSWEQIYRGGADVQTQMDTFNDQVEALLKKLEHHHHHH | O(C1C(O)C(O)C(OC2C(O)C(O)C(O)OC2CO)OC1CO)C1C(O)C(O)C(OC2C(O)C(O)C(O)C(CO)O2)C(CO)O1 | 0.75 | 6.124939 | OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O | -0.244319 |
MDDANSSDSKVLNVWAMGDEAKSLKELAQKFTKDTGIEVKVQVIPWANAHDKLLTAVASKSGPDVVQMGTTWMPEFVEAGALLDITKDVEKSKNMNSDLFFPGSVKTTQFDGKTYGVPWYAETRVLFYRTDLLKKVGYNEAPKTWDELSDAALKLSKRGKDMYGFAIDPNEQTTGFIFGRQNGSPLFDKDGTPVFNKKPFVDTVTYLDSFIKNGSAPDTDLGLDASQSFGGDGIVPMFMSGPWMVNTLKDTAPDIDGKWATAVLPKKENNESSLGGANLSIFKYSNKKDDALKFMDYMSQPDVQLSWLKDTNSMPARMDAWEDDMLKNDPYYKVFGEQMKTAEPMPLIPQFEEIAQLYGKSWEQIYRGGADVQTQMDTFNDQVEALLKKLEHHHHHH | O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(OC2C(O)C(O)C(O)C(CO)O2)C(CO)O1 | 11.3 | 4.946921 | OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O | -0.999521 |
MDDANSSDSKVLNVWAMGDEAKSLKELAQKFTKDTGIEVKVQVIPWANAHDKLLTAVASKSGPDVVQMGTTWMPEFVEAGALLDITKDVEKSKNMNSDLFFPGSVKTTQFDGKTYGVPWYAETRVLFYRTDLLKKVGYNEAPKTWDELSDAALKLSKRGKDMYGFAIDPNEQTTGFIFGRQNGSPLFDKDGTPVFNKKPFVDTVTYLDSFIKNGSAPDTDLGLDASQSFGGDGIVPMFMSGPWMVNTLKDTAPDIDGKWATAVLPKKENNESSLGGANLSIFKYSNKKDDALKFMDYMSQPDVQLSWLKDTNSMPARMDAWEDDMLKNDPYYKVFGEQMKTAEPMPLIPQFEEIAQLYGKSWEQIYRGGADVQTQMDTFNDQVEALLKKLEHHHHHH | O(C1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)CO)CO)CO)C1C(OC2C(OC(C(O)C2O)CO)O)OC(C(O)C1O)CO | 1.31 | 5.882729 | OCC1OC(OC2C(OC3C(OC4C(OC5C(O)OC(CO)C(O)C5O)OC(CO)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O | -0.399595 |
MDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSPHHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQLLWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILSTLPETTVVENLYFQ | COC(=O)C1=C(NC(=N[C@H]1c2ccc(cc2Cl)F)c3nccs3)CN4CC(C[C@H]4C(=O)O)(F)F | 0.39 | 6.408936 | COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl | -0.062255 |
MDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSPHHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQLLWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILSTLPETTVVENLYFQ | c1cc(c(cc1C(=O)Nc2cc(c(c(c2)F)F)F)S(=O)(=O)N3CCC(CC3)O)F | 1.9 | 5.721246 | O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCC(O)CC2)c1 | -0.503118 |
MDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSPHHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQLLWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILSTLPETTVVENLYFQ | CC1=CC(=O)N(C(=C1)C2CCCCC2)O | 0.445 | 6.35164 | Cc1cc(C2CCCCC2)n(O)c(=O)c1 | -0.098986 |
SMSTNGDDHQVKDSLEQLRCHFTWELSIDDDEMPDLENRVLDQIEFLDTKYSVGIHNLLAYVKHLKGQNEEALKSLKEAENLMQEEHDNQANVRSLVTWGNFAWMYYHMGRLAEAQTYLDKVENICKKLSNPFRYRMECPEIDCEEGWALLKCGGKNYERAKACFEKVLEVDPENPESSAGYAISAYRLDGFKLATKNHKPFSLLPLRQAVRLNPDNGYIKVLLALKLQDEGQEAEGEKYIEEALANMSSQTYVFRYAAKFYRRKGSVDKALELLKKALQETPTSVLLHHQIGLCYKAQMIQIKEATKGQPRGQNREKLDKMIRSAIFHFESAVEKKPTFEVAHLDLARMYIEAGNHRKAEENFQKLLCMKPVVEETMQDIHFHYGRFQEFQKKSDVNAIIHYLKAIKIEQASLTRDKSINSLKKLVLRKLRRKALDLESLSLLGFVYKLEGNMNEAEEYYERAERLAADFENSVRQGP | P(=O)(OP(=O)(OCC1C(OP(=O)(OCC2C(OP(=O)(OCC3C(OP(=O)(OCC4C(O)C(O)C(n5c6ncnc(N)c6nc5)O4)[O-])C(O)C(n4c5ncnc(N)c5nc4)O3)[O-])C(O)C(n3c4ncnc(N)c4nc3)O2)[O-])C(O)C(n2c3ncnc(N)c3nc2)O1)[O-])(OP(=O)([O-])[O-])[O-] | 0.5 | 6.30103 | Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])OC2C(COP(=O)([O-])OC3C(COP(=O)([O-])OC4C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])OC(n5cnc6c(N)ncnc65)C4O)OC(n4cnc5c(N)ncnc54)C3O)OC(n3cnc4c(N)ncnc43)C2O)C(O)C1O | -0.131431 |
MELHILEHRVRVLSVARPGLWLYTHPLIKLLFLPRRSRCKFFSLTETPEDYTLMVDEEGFKELPPSEFLQVAEATWLVLNVSSHSGAAVQAAGVTKIARSVIAPLAEHHVSVLMLSTYQTDFILVREQDLSVVIHTLAQEFDIYREVGGEPVPVTRDDSSNGFPRTQHGPSPTVHPIQSPQNRFCVLTLDPETLPAIATTLIDVLFYSHSTPKEAASSSPEPSSITFFAFSLIEGYISIVMDAETQKKFPSDLLLTSSSGELWRMVRIGGQPLGFDECGIVAQIAGPLAAADISAYYISTFNFDHALVPEDGIGSVIEVLQRRQEGLASLEHHHHHH | C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N | 5.5 | 5.259637 | NC(=[NH2+])NCCC[C@H](N)C(=O)O | -0.799046 |
MTHADHARSFHALHQTGFLLPNAWDVASARLLEAAGFTAIGTTSAGIAHARGRTDGQTLTRDEMGREVEAIVRAVAIPVNADIEAGYGHAPEDVRRTVEHFAALGVAGVNLEDATGLTPTELYDLDSQLRRIEAARAAIDASGVPVFLNARTDTFLKGHGATDEERLAETVRRGQAYADAGADGIFVPLALQSQDIRALADALRVPLNVMAFPGSPVPRALLDAGAARVSFGQSLMLATLGLVQRMAAELHAAEQSPLMDSYFLGFGEGHDLFHR | C(CC(=O)O)C(=O)C(=O)O | 900 | 3.045758 | O=C(O)CCC(=O)C(=O)O | -2.218318 |
AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEKK | Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NC(CO)C(=O)O | 318 | 3.497573 | Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NC(CO)C(=O)O | -1.928668 |
AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEKK | c1ccc(cc1)Cc2ccc3c(c2)occ3CC(=O)O | 341 | 3.467246 | O=C(O)Cc1coc2cc(Cc3ccccc3)ccc12 | -1.94811 |
AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEKK | c1ccc(cc1)COc2ccc3c(c2)occ3CC(=O)O | 820 | 3.086186 | O=C(O)Cc1coc2cc(OCc3ccccc3)ccc12 | -2.1924 |
AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEKK | c1ccc(c(c1)C(=O)O)NS(=O)(=O)c2ccc(cc2)I | 565 | 3.247952 | O=C(O)c1ccccc1NS(=O)(=O)c1ccc(I)cc1 | -2.088695 |
AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEKK | Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)O | 777 | 3.109579 | Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O | -2.177403 |
AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEKK | Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)O | 444 | 3.352617 | Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O | -2.021596 |
AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEKK | COc1ccc(cc1)Nc2ccc3c(c2)occ3CC(=O)O | 2,700 | 2.568636 | COc1ccc(Nc2ccc3c(CC(=O)O)coc3c2)cc1 | -2.52419 |
AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEKK | c1ccc(cc1)Oc2ccc3c(c2)occ3CC(=O)O | 326 | 3.486782 | O=C(O)Cc1coc2cc(Oc3ccccc3)ccc12 | -1.935586 |
AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEKK | COc1cccc(c1)Oc2ccc3c(c2)occ3CC(=O)O | 639 | 3.194499 | COc1cccc(Oc2ccc3c(CC(=O)O)coc3c2)c1 | -2.122962 |
MSSPLKNALVTAMLAGGALSSPTKQHVGIPVNASPEVGPGKYSFKQVRNPNYKFNGPLSVKKTYLKYGVPIPAWLEDAVQNSTSGLAERSTGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | c1ccc2c(c1)cc([nH]2)CC(C(=O)NN=Cc3cccc(c3)/C=N/NC(=O)[C@H](Cc4c[nH]c5c4cccc5)N)N | 0.0254 | 7.595166 | NC(Cc1cc2ccccc2[nH]1)C(=O)NN=Cc1cccc(/C=N/NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c1 | 0.698212 |
HHHHHHSSGLVPRGSHMPTPSQHKDASTAQTDNQVPTGRRAQKREQTRARLITSARTLMAERGVDNVGIAEITEGANIGTGTFYNYFPDREQLLQAVAEDAFESVGIALDQVLTKLDDPAEVFAGSLRHLVRHSLEDRIWGGFFIQMGAAHPVLMRILGPRARRDLLHGLETGRFTIEDLDLATTCTFGSLIAAIQMALSADQDSNDDKDQIFAAAMLRMVGVQAAEAREIASRPLPEISPVKPQ | c1cc(cc(c1)O)O | 0.19 | 6.721246 | Oc1cccc(O)c1 | 0.137961 |
SAQFSVLGPSGPILAMVGEDADLPCHLFPTMSAETMELKWVSSSLRQVVNVYADGKEVEDRQSAPYRGRTSILRDGITAGKAALRIHNVTASDSGKYLCYFQDGDFYEKALVELKVLEHHHHHH | C/C(=CCO[P@@](=O)(O)OP(=O)(O)O)/CO | 3.06 | 5.514278 | CC(=CCO[P@@](=O)(O)OP(=O)(O)O)CO | -0.635801 |
SAQFSVLGPSGPILAMVGEDADLPCHLFPTMSAETMELKWVSSSLRQVVNVYADGKEVEDRQSAPYRGRTSILRDGITAGKAALRIHNVTASDSGKYLCYFQDGDFYEKALVELKVLEHHHHHH | CC(=C)CCO[P@@](=O)(O)OP(=O)(O)O | 69.900002 | 4.155523 | C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O | -1.50687 |
GSHMKCKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRLR | Cc1cccc(c1CN2C[C@@H]([C@H](C2)N(C)C)c3ccc(cc3)c4cnn(c4)CC(=O)N)F | 0.0026 | 8.585027 | Cc1cccc(F)c1CN1C[C@H](c2ccc(-c3cnn(CC(N)=O)c3)cc2)[C@@H](N(C)C)C1 | 1.332791 |
GSHMKCKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRLR | Cn1cc(c2c1cccc2)[C@H]3CN(C[C@@H]3N(C)C)Cc4c(cccc4Br)F | 0.013 | 7.886056 | CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1c1cn(C)c2ccccc12 | 0.884696 |
GSHMKCKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRLR | Cn1cc(c2c1cccc2)[C@H]3CN(C[C@@H]3N(C)C)Cc4ccccc4OC | 0.6 | 6.221849 | COc1ccccc1CN1C[C@H](c2cn(C)c3ccccc23)[C@@H](N(C)C)C1 | -0.182192 |
GSHMKCKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRLR | CC(C)c1c2n(c(n1)N)C[C@@H](CC2)Cc3cc(ccc3F)OC | 1.3 | 5.886056 | COc1ccc(F)c(C[C@@H]2CCc3c(C(C)C)nc(N)n3C2)c1 | -0.397462 |
GSHMKCKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRLR | Cn1cc(c2c1cccc2)[C@H]3CN(C[C@@H]3N(C)C)[C@H]4CCc5c4c(ccc5)F | 0.011 | 7.958607 | CN(C)[C@H]1CN([C@H]2CCc3cccc(F)c32)C[C@@H]1c1cn(C)c2ccccc12 | 0.931207 |
GSHMKCKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRLR | [H]/N=C1/C(=C(C=C2N1CCc3c2cc4c(c3)OCO4)c5ccc(c(c5)OC)OC(C)C)C#N | 11.58 | 4.936291 | [H]/N=c1/c(C#N)c(-c2ccc(OC(C)C)c(OC)c2)cc2n1CCc1cc3c(cc1-2)OCO3 | -1.006336 |
GSHMKCKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRLR | COc1cccc(c1)C[C@H]2CCCNC2 | 95 | 4.022276 | COc1cccc(C[C@H]2CCCNC2)c1 | -1.592292 |
GSHMKCKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRLR | C[C@@H]1[C@@H](SC(N1)NCc2cccc3c2OCO3)[C@H]4CCN(N4)C | 5.2 | 5.283997 | C[C@H]1NC(NCc2cccc3c2OCO3)S[C@H]1[C@H]1CCN(C)N1 | -0.78343 |
GHMNKDNLRSPICCILGHVDTGKTKLLDKIRQTNVQEGEAGGITQQIGATYFPVEAIKQKTAVVNKDGKFEFKVPGLLIIDTPGHESFSNLRSRGSSLCNIAILVVDIMHGLEPQTIESLRLLRERKTPFVVALNKIDRLYGWKKIENNGFRESFALQNKAVQNEFRNRLDQVKLQFAEQGFNSELFYENKNFARYVSLVPTSAHTGEGIPDMLKLIVQLCQERMASSLMYLSELQATVLEVKAIEGFGVTIDVILSNGILREGDRIVLCGLEGPIKTNIRALLTPAPMRELRIKGQYIHHKEVKAAQGVKISAPGLEGAIAGSRLLVVGPDDDEEELEEEVESD | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N | 0.92 | 6.036212 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.3012 |
GHMNKDNLRSPICCILGHVDTGKTKLLDKIRQTNVQEGEAGGITQQIGATYFPVEAIKQKTAVVNKDGKFEFKVPGLLIIDTPGHESFSNLRSRGSSLCNIAILVVDIMHGLEPQTIESLRLLRERKTPFVVALNKIDRLYGWKKIENNGFRESFALQNKAVQNEFRNRLDQVKLQFAEQGFNSELFYENKNFARYVSLVPTSAHTGEGIPDMLKLIVQLCQERMASSLMYLSELQATVLEVKAIEGFGVTIDVILSNGILREGDRIVLCGLEGPIKTNIRALLTPAPMRELRIKGQYIHHKEVKAAQGVKISAPGLEGAIAGSRLLVVGPDDDEEELEEEVESD | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N | 4.1 | 5.387216 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.717258 |
MGSSHHHHHHSSGLVPRGSHMTEGTIKTSKYEIIAIFREELRKRTEIEIFFNNTSIITQLTRVDFAEFHIQTHRKIPSGHKIRFLLHSDSGKIEFNAALTKHDNSGVDKGIRYAFSLPECLQVVQRRRDPRFRLRHEHDFYCRGRHKNGENYLFDIKDISDGGCALMTKTPNLKFLSHNALLKNAVLMLAEYGEITIDLVVKNVIVITLDNANEESESYYQISCQFKFRHLDDQRRIEKILLDLILEA | c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H](CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N | 0.24 | 6.619789 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]4[C@@H](CO[P@](=O)(O)O[C@H]3[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]4O)c(=O)[nH]1 | 0.072919 |
MGSSHHHHHHSSGLVPRGSHMASMTGGQQMGRGSEFGPPTTMVTGTVSPGRATNGQFVTKTAKVLRYKFVRWDALLIIQFIDNIGVMENPTFYRNKSIELRSADFLSPMLNNTYIVPLNGGVRVESPTIPVQLEVILENNSSFIQVGFVRLTVKNGNPHMIIQCNPVPGNIKMIKIKSVMLFTCLIG | CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O | 3,640 | 2.438899 | CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -2.607362 |
MGSSHHHHHHSSGLVPRGSHMASMTGGQQMGRGSEFGPPTTMVTGTVSPGRATNGQFVTKTAKVLRYKFVRWDALLIIQFIDNIGVMENPTFYRNKSIELRSADFLSPMLNNTYIVPLNGGVRVESPTIPVQLEVILENNSSFIQVGFVRLTVKNGNPHMIIQCNPVPGNIKMIKIKSVMLFTCLIG | CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O | 7,000 | 2.154902 | CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -2.789426 |
MKTERENGIVRQVNTIQTKEERFNPFSWYEEMRNTAPVQWDEERQVWDVFHYDGVKEVLEQKNIFSSDRRPPQNQRQTALGTSLINIDPPKHAEMRALVNKAFTPKAMKAWEPKIARITNELLQEVEHLEDIDIVEHLSYPLPVMVIADILGVPIEDQRQFKDWSDIIVAGPSNNERETLEKLQQEKMKANDELETYFYRIIEEKRTRPGDDIISVLLQAKEEGKQLTDEEIVGFSILLLIAGNETTTNLISNTIYCLMEDKASFERLKREKELLPSGIEEVLRYRSPVQALHRIVKEDVTLAGKKLKAGEHVVPWMGSAHRDAEYFEDPEVFKIDRKPNVHMAFGRGIHFCLGAPLARIEAKIMLAELIDRYPQMDWSPSFELKPIESTFVYGLKELLIRKNVHHHHHH | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O | 91 | 4.040958 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO | -1.580315 |
MKTERENGIVRQVNTIQTKEERFNPFSWYEEMRNTAPVQWDEERQVWDVFHYDGVKEVLEQKNIFSSDRRPPQNQRQTALGTSLINIDPPKHAEMRALVNKAFTPKAMKAWEPKIARITNELLQEVEHLEDIDIVEHLSYPLPVMVIADILGVPIEDQRQFKDWSDIIVAGPSNNERETLEKLQQEKMKANDELETYFYRIIEEKRTRPGDDIISVLLQAKEEGKQLTDEEIVGFSILLLIAGNETTTNLISNTIYCLMEDKASFERLKREKELLPSGIEEVLRYRSPVQALHRIVKEDVTLAGKKLKAGEHVVPWMGSAHRDAEYFEDPEVFKIDRKPNVHMAFGRGIHFCLGAPLARIEAKIMLAELIDRYPQMDWSPSFELKPIESTFVYGLKELLIRKNVHHHHHH | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C | 105 | 3.978811 | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | -1.620157 |
GAMAEEQMRLPSADVYRFAEPDSEENIIFEENMQPKAGIPIIKAGTVIKLIERLTYHMYADPNFVRTFLTTYRSFCKPQELLSLIIERFEIPEPEPTEADRIAIENGDQPLSAELKRFRKEYIQPVQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGTVRGKAMKKWVESITKIIQRKKIARDNGPGHNITFQSSPPTVEWHISRPGHIETFDLLTLHPIEIARQLTLLESDLYRAVQPSELVGSVWTKEDKEINSPNLLKMIRHTTNLTLWFEKCIVETENLEERVAVVSRIIEILQVFQELNNFNGVLEVVSAMNSSPVYRLDHTFEQIPSRQKKILEEAHELSEDHYKKYLAKLRSINPPCVPFFGIYLTNILKTEEGNPEVLKRHGKELINFSKRRKVAEITGEIQQYQNQPYCLRVESDIKRFFENLNPMGNSMEKEFTDYLFNKSLEIEPRNPKPLPRFPKKYSYPLKSPGVRPSNPRPGT | Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cc(cs3)c4ccccc4CNC)OC)OC | 0.021 | 7.677781 | CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1 | 0.751175 |
GAMAEEQMRLPSADVYRFAEPDSEENIIFEENMQPKAGIPIIKAGTVIKLIERLTYHMYADPNFVRTFLTTYRSFCKPQELLSLIIERFEIPEPEPTEADRIAIENGDQPLSAELKRFRKEYIQPVQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGTVRGKAMKKWVESITKIIQRKKIARDNGPGHNITFQSSPPTVEWHISRPGHIETFDLLTLHPIEIARQLTLLESDLYRAVQPSELVGSVWTKEDKEINSPNLLKMIRHTTNLTLWFEKCIVETENLEERVAVVSRIIEILQVFQELNNFNGVLEVVSAMNSSPVYRLDHTFEQIPSRQKKILEEAHELSEDHYKKYLAKLRSINPPCVPFFGIYLTNILKTEEGNPEVLKRHGKELINFSKRRKVAEITGEIQQYQNQPYCLRVESDIKRFFENLNPMGNSMEKEFTDYLFNKSLEIEPRNPKPLPRFPKKYSYPLKSPGVRPSNPRPGT | C[C@H](c1cccc2c1cccc2)Nc3c4cc(c(cc4ncn3)OC)OC | 0.32 | 6.49485 | COc1cc2ncnc(N[C@H](C)c3cccc4ccccc34)c2cc1OC | -0.007177 |
GAMAEEQMRLPSADVYRFAEPDSEENIIFEENMQPKAGIPIIKAGTVIKLIERLTYHMYADPNFVRTFLTTYRSFCKPQELLSLIIERFEIPEPEPTEADRIAIENGDQPLSAELKRFRKEYIQPVQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGTVRGKAMKKWVESITKIIQRKKIARDNGPGHNITFQSSPPTVEWHISRPGHIETFDLLTLHPIEIARQLTLLESDLYRAVQPSELVGSVWTKEDKEINSPNLLKMIRHTTNLTLWFEKCIVETENLEERVAVVSRIIEILQVFQELNNFNGVLEVVSAMNSSPVYRLDHTFEQIPSRQKKILEEAHELSEDHYKKYLAKLRSINPPCVPFFGIYLTNILKTEEGNPEVLKRHGKELINFSKRRKVAEITGEIQQYQNQPYCLRVESDIKRFFENLNPMGNSMEKEFTDYLFNKSLEIEPRNPKPLPRFPKKYSYPLKSPGVRPSNPRPGT | Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cccc(c3)c4c[nH]nc4)OC)OC | 0.14 | 6.853872 | COc1cc2nc(C)nc(N[C@H](C)c3cccc(-c4cn[nH]c4)c3)c2cc1OC | 0.222984 |
GAMAEEQMRLPSADVYRFAEPDSEENIIFEENMQPKAGIPIIKAGTVIKLIERLTYHMYADPNFVRTFLTTYRSFCKPQELLSLIIERFEIPEPEPTEADRIAIENGDQPLSAELKRFRKEYIQPVQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGTVRGKAMKKWVESITKIIQRKKIARDNGPGHNITFQSSPPTVEWHISRPGHIETFDLLTLHPIEIARQLTLLESDLYRAVQPSELVGSVWTKEDKEINSPNLLKMIRHTTNLTLWFEKCIVETENLEERVAVVSRIIEILQVFQELNNFNGVLEVVSAMNSSPVYRLDHTFEQIPSRQKKILEEAHELSEDHYKKYLAKLRSINPPCVPFFGIYLTNILKTEEGNPEVLKRHGKELINFSKRRKVAEITGEIQQYQNQPYCLRVESDIKRFFENLNPMGNSMEKEFTDYLFNKSLEIEPRNPKPLPRFPKKYSYPLKSPGVRPSNPRPGT | Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3ccc(s3)c4cnc5n4CCC5)OC)OC | 0.4 | 6.39794 | COc1cc2nc(C)nc(N[C@H](C)c3ccc(-c4cnc5n4CCC5)s3)c2cc1OC | -0.069304 |
GAMAEEQMRLPSADVYRFAEPDSEENIIFEENMQPKAGIPIIKAGTVIKLIERLTYHMYADPNFVRTFLTTYRSFCKPQELLSLIIERFEIPEPEPTEADRIAIENGDQPLSAELKRFRKEYIQPVQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGTVRGKAMKKWVESITKIIQRKKIARDNGPGHNITFQSSPPTVEWHISRPGHIETFDLLTLHPIEIARQLTLLESDLYRAVQPSELVGSVWTKEDKEINSPNLLKMIRHTTNLTLWFEKCIVETENLEERVAVVSRIIEILQVFQELNNFNGVLEVVSAMNSSPVYRLDHTFEQIPSRQKKILEEAHELSEDHYKKYLAKLRSINPPCVPFFGIYLTNILKTEEGNPEVLKRHGKELINFSKRRKVAEITGEIQQYQNQPYCLRVESDIKRFFENLNPMGNSMEKEFTDYLFNKSLEIEPRNPKPLPRFPKKYSYPLKSPGVRPSNPRPGT | Cc1nc2c(c(n1)N[C@H](C)c3ccc(s3)c4ccccc4CO)CC(=C(C2)OC)OC | 0.28 | 6.552842 | COC1=C(OC)Cc2c(nc(C)nc2N[C@H](C)c2ccc(-c3ccccc3CO)s2)C1 | 0.03 |
ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH | Cc1ccccc1OCC(=O)Nc2ccc3cnccc3c2 | 0.085 | 7.070581 | Cc1ccccc1OCC(=O)Nc1ccc2cnccc2c1 | 0.361912 |
ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH | Cc1ccccc1OCC(=O)Nc2cccnc2 | 33 | 4.481486 | Cc1ccccc1OCC(=O)Nc1cccnc1 | -1.297902 |
ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH | Cc1ccccc1OCC(=O)Nc2ccc3c(c2)nn[nH]3 | 0.12 | 6.920819 | Cc1ccccc1OCC(=O)Nc1ccc2[nH]nnc2c1 | 0.265902 |
MAKPANKLVIVTEKILLKKIAKIIDESGAKGYTVMNTGGKGSRNVRSSGQPNTSDIEANIKFEILTETREMAEEIADRVAVKYFNDYAGIIYICSAEVLYGHTFCGPEGCSAWSHPQFEK | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O4)O)O)N | 2.1 | 5.677781 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O | -0.530983 |
MAKPANKLVIVTEKILLKKIAKIIDESGAKGYTVMNTGGKGSRNVRSSGQPNTSDIEANIKFEILTETREMAEEIADRVAVKYFNDYAGIIYICSAEVLYGHTFCGPEGCSAWSHPQFEK | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N | 10.1 | 4.995678 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -0.968264 |
MHHHHHHSSGVDLGTENLYFQSNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | C[C@H]1CN(c2cc(ccc2N1C(=O)C)c3cccc(c3)C(=O)NC)C(=O)c4ccco4 | 0.79 | 6.102373 | CNC(=O)c1cccc(-c2ccc3c(c2)N(C(=O)c2ccco2)C[C@H](C)N3C(C)=O)c1 | -0.258786 |
MTKALFFDIDGTLVSFETHRIPSSTIEALEAAHAKGLKIFIATGRPKAIINNLSELQDRNLIDGYITMNGAYCFVGEEVIYKSAIPQEEVKAMAAFCEKKGVPCIFVEEHNISVCQPNEMVKKIFYDFLHVNVIPTVSFEEASNKEVIQMTPFITEEEEKEVLPSIPTCEIGRWYPAFADVTAKGDTKQKGIDEIIRHFGIKLEETMSFGDGGNDISMLRHAAIGVAMGQAKEDVKAAADYVTAPIDEDGISKAMKHFGII | [O-][V](=O)=O | 0.51 | 6.29243 | O=[V](=O)[O-] | -0.136944 |
MTKALFFDIDGTLVSFETHRIPSSTIEALEAAHAKGLKIFIATGRPKAIINNLSELQDRNLIDGYITMNGAYCFVGEEVIYKSAIPQEEVKAMAAFCEKKGVPCIFVEEHNISVCQPNEMVKKIFYDFLHVNVIPTVSFEEASNKEVIQMTPFITEEEEKEVLPSIPTCEIGRWYPAFADVTAKGDTKQKGIDEIIRHFGIKLEETMSFGDGGNDISMLRHAAIGVAMGQAKEDVKAAADYVTAPIDEDGISKAMKHFGII | [O-][V](=O)=O | 700 | 3.154902 | O=[V](=O)[O-] | -2.148347 |
MTKALFFDIDGTLVSFETHRIPSSTIEALEAAHAKGLKIFIATGRPKAIINNLSELQDRNLIDGYITMNGAYCFVGEEVIYKSAIPQEEVKAMAAFCEKKGVPCIFVEEHNISVCQPNEMVKKIFYDFLHVNVIPTVSFEEASNKEVIQMTPFITEEEEKEVLPSIPTCEIGRWYPAFADVTAKGDTKQKGIDEIIRHFGIKLEETMSFGDGGNDISMLRHAAIGVAMGQAKEDVKAAADYVTAPIDEDGISKAMKHFGII | [O-][W](=O)([O-])[O-] | 65 | 4.187087 | O=[W]([O-])([O-])[O-] | -1.486635 |
MTKALFFDIDGTLVSFETHRIPSSTIEALEAAHAKGLKIFIATGRPKAIINNLSELQDRNLIDGYITMNGAYCFVGEEVIYKSAIPQEEVKAMAAFCEKKGVPCIFVEEHNISVCQPNEMVKKIFYDFLHVNVIPTVSFEEASNKEVIQMTPFITEEEEKEVLPSIPTCEIGRWYPAFADVTAKGDTKQKGIDEIIRHFGIKLEETMSFGDGGNDISMLRHAAIGVAMGQAKEDVKAAADYVTAPIDEDGISKAMKHFGII | [O-][W](=O)([O-])[O-] | 26 | 4.585027 | O=[W]([O-])([O-])[O-] | -1.231524 |
GPLGSMSQSNRELVVDFLSYKLSQKGYSWSQMAAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGNNAAAESRKGQER | c1ccc2c(c1)nc(s2)N/N=C/3CCCc4c3cc(cc4)c5nc(c(s5)CCCOc6ccc(cc6)CN)C(=O)O | 0.00055 | 9.259637 | NCc1ccc(OCCCc2sc(-c3ccc4c(c3)/C(=N/Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cc1 | 1.76527 |
GPLGSMSQSNRELVVDFLSYKLSQKGYSWSQMAAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGNNAAAESRKGQER | CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)N[C@@H](CSCC(C)C)C(=O)O | 2.1 | 5.677781 | CCCN(C(=O)N[C@@H](CSCC(C)C)C(=O)O)C(=O)c1cccc(C#Cc2ccc(F)cc2F)c1 | -0.530983 |
GPLGSMSQSNRELVVDFLSYKLSQKGYSWSQMAAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGNNAAAESRKGQER | CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)N[C@@H](CSCc3ccc(cc3)Br)C(=O)O | 4 | 5.39794 | CCCN(C(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)O)C(=O)c1cccc(C#Cc2ccc(F)cc2F)c1 | -0.710383 |
GSNYLRRRLSDSNFMANLPNGYMTDLQRPQPPPPPPSAASPGATPGSAAASAERASTAAPVASPAAPSPGSSGGGGFFSSLSNAVKQTTAAAAATFSEQVGGGSGGAGRGGAAARVLLVIDEPHTDWAKYFKGKKIHGEIDIKVEQAEFSDLNLVAHANGGFSVDMEVLRNGVKVVRSLKPDFVLIRQHAFSMARNGDYRSLVIGLQYAGIPSVNSLHSVYNFCDKPWVFAQMVRLHKKLGTEEFPLIDQTFYPNHKEMLSSTTYPVVVKMGHAHSGMGKVKVDNQHDFQDIASVVALTKTYATAEPFIDAKYDVRVQKIGQNYKAYMRTSVSGNWKTNTGSAMLEQIAMSDRYKLWVDTCSEIFGGLDICAVEALHGKDGRDHIIEVVGSSMPLIGDHQDEDKQLIVELVVNKMTQALPRQ | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N | 0.12 | 6.920819 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | 0.265902 |
MLKMEAVPLRLEHRQEVIDIIVASFYNKADLEQWLKPGVLRTDYSDILNDIWNVLVERDLSFVVYDTNTDRIIGTALNFDARNEPEVDIKSKLLIVFEFLEFCEGPIRDNYLPKGLNQILHSFMMGTAEKLNPRENIACMHFMEHEVLRVAREKQFAGIFTTNTSPLTQQLADVYHYKTLLNFQVNEYVHSDGSRPFGDAPDEQRAIVHWKEVGKGSHHHHHH | c1cc(c(cc1CCNC(=O)CCN)O)O | 56.400002 | 4.248721 | NCCC(=O)NCCc1ccc(O)c(O)c1 | -1.447123 |
MLKMEAVPLRLEHRQEVIDIIVASFYNKADLEQWLKPGVLRTDYSDILNDIWNVLVERDLSFVVYDTNTDRIIGTALNFDARNEPEVDIKSKLLIVFEFLEFCEGPIRDNYLPKGLNQILHSFMMGTAEKLNPRENIACMHFMEHEVLRVAREKQFAGIFTTNTSPLTQQLADVYHYKTLLNFQVNEYVHSDGSRPFGDAPDEQRAIVHWKEVGKGSHHHHHH | c1c([nH]cn1)CCNC(=O)CCN | 218.600006 | 3.66035 | NCCC(=O)NCCc1cnc[nH]1 | -1.824315 |
MLKMEAVPLRLEHRQEVIDIIVASFYNKADLEQWLKPGVLRTDYSDILNDIWNVLVERDLSFVVYDTNTDRIIGTALNFDARNEPEVDIKSKLLIVFEFLEFCEGPIRDNYLPKGLNQILHSFMMGTAEKLNPRENIACMHFMEHEVLRVAREKQFAGIFTTNTSPLTQQLADVYHYKTLLNFQVNEYVHSDGSRPFGDAPDEQRAIVHWKEVGKGSHHHHHH | c1c(nc[nH]1)CCN | 638.900024 | 3.194567 | NCCc1c[nH]cn1 | -2.122919 |
MSVPAGSVSCLANALLNLRSSTDYNADHGVKNSILNFSNSKDASRFDGSESWSSSVLDKNQFIVAGSDSVKHFVAISTQGRGDHDQWVTSYKLRYTLDNVNWVEYNNGEIINANKDRNSIVTINFNPPIKARSIAIHPQTYNNHISLRWELYALPVKSYSNPSVQVGEVSIGDRSLNSGTGSRTIVRHVKFPVEFLSVPIVSIGCKKVDAHTDNGQMRWEGKSENITTKGFDLTFITWGNNAVYDLTFDYVAVEFNN | CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O | 950 | 3.022276 | CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | -2.233371 |
MSVPAGSVSCLANALLNLRSSTDYNADHGVKNSILNFSNSKDASRFDGSESWSSSVLDKNQFIVAGSDSVKHFVAISTQGRGDHDQWVTSYKLRYTLDNVNWVEYNNGEIINANKDRNSIVTINFNPPIKARSIAIHPQTYNNHISLRWELYALPVKSYSNPSVQVGEVSIGDRSLNSGTGSRTIVRHVKFPVEFLSVPIVSIGCKKVDAHTDNGQMRWEGKSENITTKGFDLTFITWGNNAVYDLTFDYVAVEFNN | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O | 1,150 | 2.939302 | CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O | -2.286564 |
MEAHVERALREGLTEEERAALEPAVMAHHTFPPSTTTATTAAATCTSLVTQRVAAPVRAVWPIVRSFGNPQRYKHFVRTCALAAGDGASVGSVREVTVVSGLPASTSTERLEMLDDDRHIISFRVVGGQHRLRNYRSVTSVTEFQPPAAGPGPAPPYCVVVESYVVDVPDGNTAEDTRMFTDTVVKLNLQMLAAVAEDSSSASRRRD | CC1=CC(=O)CC([C@]1(/C=C/C(=CC(=O)O)C)O)(C)C | 31.299999 | 4.504456 | CC(=CC(=O)O)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C | -1.283177 |
GSQVQLVESGGGLVQAGGSLRLSCAASRRSSRSWAMAWFRQAPGKEREFVAKISGDGRLTTYGDSVKGRFTISRDNAEYLVYLQMDSLKPEDTAVYYCAADDNYVTASWRSGPDYWGQGTQVTVSS | CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O | 0.005 | 8.30103 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | 1.150727 |
GSQVQLVESGGGLVQAGGSLRLSCAASRRSSRSWAMAWFRQAPGKEREFVAKISGDGRLTTYGDSVKGRFTISRDNAEYLVYLQMDSLKPEDTAVYYCAADDNYVTASWRSGPDYWGQGTQVTVSS | CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O | 6.7 | 5.173925 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | -0.853994 |
MPDSGQLGAADTPLRLLSSVHYLTDGELPQLYDYPDDGTWLRANFISSLDGGATVDGTSGAMAGPGDRFVFNLLRELADVIVVGVGTVRIEGYSGVRMGVVQRQHRQARGQSEVPQLAIVTRSGRLDRDMAVFTRTEMAPLVLTTTAVADDTRQRLAGLAEVIACSGDDPGTVDEAVLVSQLAARGLRRILTEGGPTLLGTFVERDVLDELCLTIAPYVVGGLARRIVTGPGQVLTRMRCAHVLTDDSGYLYTRYVKT | Cc1c(ccc2c1c(nc([nH+]2)N)N)CNc3cc(c(c(c3)OC)OC)OC | 0.28 | 6.552842 | COc1cc(NCc2ccc3[nH+]c(N)nc(N)c3c2C)cc(OC)c1OC | 0.03 |
MPDSGQLGAADTPLRLLSSVHYLTDGELPQLYDYPDDGTWLRANFISSLDGGATVDGTSGAMAGPGDRFVFNLLRELADVIVVGVGTVRIEGYSGVRMGVVQRQHRQARGQSEVPQLAIVTRSGRLDRDMAVFTRTEMAPLVLTTTAVADDTRQRLAGLAEVIACSGDDPGTVDEAVLVSQLAARGLRRILTEGGPTLLGTFVERDVLDELCLTIAPYVVGGLARRIVTGPGQVLTRMRCAHVLTDDSGYLYTRYVKT | COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N | 93.5 | 4.029188 | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | -1.587861 |
SMAQRKKYSVYGSCQAPALAKMLNSCPTFARDWELVEMEPCFVASEEQIDRHLAETIPKLDLFLYQPVSEGYRGEKYSSVFLRNSMPPGGNALSVQYMHWEGYHPTVNSPYGLPPHPEGYVDALIAGAVVMDVDKETYLRHLEEIGASLRIDIDEIESWCVDELKTREVGENDGGKQIDISVTDFILANCRQKRLFYTMNHPTAALMREIAARCMLALGYTYSDISFDQNLDPLDVTKMSLYPIYRDCFDFSELNRMNEYQVLYKKKAYEPYLLEQFEWFERSPKADVSAFFDRVAANRRWVRTALRRAFES | CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O | 58 | 4.236572 | CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS | -1.454911 |
MHHHHHHGSSKKVTLSVLSREQSEGVGARVRRSIGRPELKNLDPFLLFDEFKGGRPGGFPDHPHRGFETVSYLLEGGSMAHEDFCGHTGKMNPGDLQWMTAGRGILHAEMPCSEEPAHGLQLWVNLRSSEKMVEPQYQELKSEEIPKPSKDGVTVAVISGEALGIKSKVYTRTPTLYLDFKLDPGAKHSQPIPKGWTSFIYTISGDVYIGPDDAQQKIEPHHTAVLGEGDSVQVENKDPKRSHFVLIAGEPLREPVIQHGPFVMNTNEEISQAILDFRNAKNGFERAKTWKSKIGN | Cc1ccc(cc1)S(=O)(=O)N=[S@](C)c2ccc(cc2)OCc3ccccc3 | 0.6 | 6.221849 | Cc1ccc(S(=O)(=O)N=[S@](C)c2ccc(OCc3ccccc3)cc2)cc1 | -0.182192 |
MHHHHHHHHAMSNSKFNVRLLTEIAFMAALAFIISLIPNTVYGWIIVEIACIPILLLSLRRGLTAGLVGGLIWGILSMITGHAYILSLSQAFLEYLVAPVSLGIAGLFRQKTAPLKLAPVLLGTFVAVLLKYFFHFIAGIIFWSQYAWKGWGAVAYSLAVNGISGILTAIAAFVILIIFVKKFPKLFIHSNY | Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO | 0.00012 | 9.920818 | Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 | 2.189139 |
MGSSHHHHHHSSGLVPRGSHMVGLNASDRLLEIMRLYQKQGLEMVGQKLDSYLADKSFWAEELQNKDTDFGYYQNKQFLFVANKSKPSLEFYEIENNMLKKINSSKALVGSKKGDKTLEGDLATPIGVYRITQKLERLDQYYGVLAFVTNYPNLYDTLKKRTGHGIWVHGMPLNGDRNELNTKGCIAIENPLLSSYDKVLKGEKAFLITYEDKFFPSTKEELSMILSSLFQWKEAWARGDFERYMRFYNPNFTRYDGMKFNAFKEYKKRVFAKNEKKNIAFSSINVIPYPNSQNKRLFYVVFDQDYKAYQHNKLSYSSNSQKELYIEIENNQVSIIMEK | C[C@H](C(=O)O)N | 224 | 3.649752 | C[C@@H](N)C(=O)O | -1.831109 |
SVAILQKRDHEGFGFVLRGAKAETPIEEFTPTPAFPALQYLESVDVEGVAWKAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVT | O=C([O-])C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)[O-])CC(C)C)CCC(=O)N)C(O)C)CO)C(CC)C | 47 | 4.327902 | CCC(C)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(C)=O)C(C)O)C(=O)[O-] | -1.396362 |
SVAILQKRDHEGFGFVLRGAKAETPIEEFTPTPAFPALQYLESVDVEGVAWKAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVT | O=C([O-])C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CCC(=O)N)CC(C)C)C(C)C)C(O)C)CO)CC(C)C | 9.1 | 5.040958 | CC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-])C(C)O)C(C)C | -0.939236 |
GFSPLMDFFHSVEGRNYGELRSLTNETYQISENVRCTFLSIQSDPFAPGSQVRLVCPCTFSLEKVLQTTDLAAANPCRRVAAEDFILRSFHAGYRNGIPRRTSGAVQVLRPSQHVLERSTVGLVKAHQQKSGMQAEIEIFARVKLPGHGRRIDGHGAIDIFYNELVPLLEQCVVGLNEEDLHQHVICVHDQEVLRSNLLGAGYVAFVANGAILPRDAGNSDKPLRDNAVPFQSPKSLECSFTLPHSGKTITGMGLPPGLTLIAGGGFHGKSTLLRALEVGIYNHVPDDGRTYVVVDPTAVKIRAEDRRSVHGVDISPFINNLPFGKTTNFFVTADASGSTSQAANIMEALELGSQLLLLDEDTCATNLMYRDALMQMLVPRAQEPITPFVERVADLSQNHGVSSIMVIGGSGQYFPQARVVLVMNAYQISDCTKEAKEIASNSSLPALNPPGDTASVFIPDVNRCFDPDGSFTTVRRRGREGTKVSGIGTESIRFSEETIDLSMVEQIVEEGQVNAIAQCLALLYDGEPRIVPEMTTKGGALTQLPSPGGVCEIQRGKFNSNFSSMIAGCCSHQHDKRLELRTPSCYLPRGFTSATRHIEIGAALNRLRTLRTVT | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N | 0.885 | 6.053057 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.290401 |
QPVVKSLLNSKGIHYNQGNPYNLLTPVIEKVKPGEQSFVGQHAATGCVATATAQIMKYHNYPNKGLKDYTYTLSSNNPYFNHPKNLFAAISTRQYNWNNILPTYSGRESNVQKMAISELMADVGISVDMDYGPSSGSAGSSRVQRALKENFGYNQSVHQINRSDFSKQDWEAQIDKELSQNQPVYYQGVGKVGGHAFVIDGADGRNFYHVNWGWGGVSDGFFRLDALNPSALGTGGGAGGFNGYQSAVVGIKPLEHHHHHH | c1ccc(cc1)COC(=O)NCC#N | 8 | 5.09691 | N#CCNC(=O)OCc1ccccc1 | -0.903367 |
MGSSHHHHHHSSGLVPRGSTQAHRSAALVNQANTAMLEDSARQRLQAHAETQALRIQRYFMDAYQYGNGFARLVQVLKDRGGSDLRAELTRQARASLAGNPDVIGLYLVFQPNALDQQDSHYLGQDAMGSNESGRFSLYWSQPSPGTLELEAMPETMLGDTSIGSNGAAKNRWLTCPQDTARTCMLEPYLDEVNGRQVLMTSIALPLLEHGKVVGVVGLDIGLANLQQLSVNGRRDLFDGQGQVSIATAAGLLAGNSRDDSVLGKPMDKSVADGLLRVAHPFTPIPDTAPWQVVLELPESVLQAPAVALNQRLDAHNQNAN | C(CCN)CN | 2 | 5.69897 | NCCCCN | -0.517399 |
GAMASKLRLQLDAHASIHENVRRLLQFTTSIMEANEEGIRKDIDSEFLHDFRVAIRRSRSILRLLNGVFDPEKTAWMLAGLRELGKRTNDLRDSDVYLLRREEYTSLLPPSLRPALDPFFSDLEADKRLHHRQFCRYLTGREYSGFMTSLKEFIAEGELPDPETAPLAAEPTGDVAAKTIRKALKKVLVHGRRTGSETSDAELHELRIDCKKLRYLLEFFASLFPPKATAQVLRQMKTLQDNLGTFVDLTVQMEFLQSRLETIPADRGGISEAAAIGGLLTTLYRKREKVREHFHEIFSGFDSNETGELFDELLTGLA | OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O | 1 | 6 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O | -0.324415 |
MDLTHFQDGRPRMVDVTEKPETFRTATAEAFVELTEEALSALEKGGVGKGDPLVVAQLAGILAAKKTADLIPLCHPLPLTGVEVRVELLKAEKRVRIEATVKTKAETGVEMEAMTACAVAALTVYDMLKAASKGLVISQVRLLHKAGGKSGEWRREQ | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N | 44.400002 | 4.352617 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -1.380517 |
MGSSHHHHHHSSGLVPRGSHPSLRTQPSLYSGPFPFYRRPSELGCFSLDAQRQYHGDARALRYYSPPPINGPGPDFDLRDGYPDRYQPRDEEVQERLDHLLRWVLEHRNQLEGGPGWLAGATVTWRGHLTKLLTTPYERQEGWQLAASRFQGTLYLSEVETPAARAQRLARPPLLRELMYMGYKFEQYMCADKPGGSPDPSGEVNTNVAYCSVLRSRLGNHPLLFSGEVDCLNPQAPCTQPPSCYVELKTSKEMHSPGQWRSFYRHKLLKWWAQSFLPGVPHVVAGFRNPEGFVCSLKTFPTMEMFENVRNDREGWNPSVCMNFCAAFLSFAQSTVVQDDPRLVHLFSWEPGGPVTVSVHRDAPYAFLPSWYVETMTQ | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N | 30,000 | 1.522879 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O | -3.194603 |
EVQLQQSGTVLARPGASVKMSCEASGYTFTSYWMHWLKKRPGQGLEWIGTIYPGNSDSSYNQRFKGKAKLTAVTSTSTAYMELSSLTNEDSAVYYCTRERGLYYGGRSFDYWGQGTTLTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLESDLYTLSSSVTVPSSPRPSETVTCNVAHPASSTKVDKKIVPRDCG | COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)O | 0.024 | 7.619789 | C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 | 0.713997 |
MQRASRLKRELHMLATEPPPGITCWQDKDQMDDLRAQILGGANTPYEKGVFKLEVIIPERYPFEPPQIRFLTPIYHPNIDSAGRICLDVLKLPPKGAWRPSLNIATVLTSIQLLMSEPNPDDPLMADISSEFKYNKPAFLKNARQWTEKHARQKQKADEEEMLDNLPEAGDSRVHNSTQKRKASQLVGIEKKFHPDV | c1ccc2c(c1)nc(s2)CN | 1,300 | 2.886057 | NCc1nc2ccccc2s1 | -2.320698 |
IIDGAPCARGSHPWQVALLSGNQLHCGGVLVNERWVLTAAHCKMNEYTVHLGSDTLGDRRAQRIKASKSFRHPGYSTQTHVNDLMLVKLNSQARLSSMVKKVRLPSRCEPPGTTCTVSGWGTTTSPDVTFPSDLMCVDVKLISPQDCTKVRKDLLENSMLCAGIPDSKKNACNGDSGGPLVCRGTLQGLVSWGTFPCGQPNDPGVYTQVCKFTKWINDTMKKHR | COc1ccc(cc1)CCNC(=O)[C@@H]2CCCN2C(=O)NCc3cccc4c3cccc4 | 0.7 | 6.154902 | COc1ccc(CCNC(=O)[C@@H]2CCCN2C(=O)NCc2cccc3ccccc23)cc1 | -0.225111 |
IIDGAPCARGSHPWQVALLSGNQLHCGGVLVNERWVLTAAHCKMNEYTVHLGSDTLGDRRAQRIKASKSFRHPGYSTQTHVNDLMLVKLNSQARLSSMVKKVRLPSRCEPPGTTCTVSGWGTTTSPDVTFPSDLMCVDVKLISPQDCTKVRKDLLENSMLCAGIPDSKKNACNGDSGGPLVCRGTLQGLVSWGTFPCGQPNDPGVYTQVCKFTKWINDTMKKHR | CN(C)/N=C1/CN(C(=O)[C@@H](CN1)Cc2cc(ccc2OC)Cl)CC(=O)Nc3cccc(c3)C(=O)O | 1.9 | 5.721246 | COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(C(=O)O)c2)C1=O | -0.503118 |
IIDGAPCARGSHPWQVALLSGNQLHCGGVLVNERWVLTAAHCKMNEYTVHLGSDTLGDRRAQRIKASKSFRHPGYSTQTHVNDLMLVKLNSQARLSSMVKKVRLPSRCEPPGTTCTVSGWGTTTSPDVTFPSDLMCVDVKLISPQDCTKVRKDLLENSMLCAGIPDSKKNACNGDSGGPLVCRGTLQGLVSWGTFPCGQPNDPGVYTQVCKFTKWINDTMKKHR | CN(C)/N=C1/CN(C(=O)[C@@H](CN1)Cc2cc(ccc2OC)Cl)CC(=O)Nc3cccc(c3)S(=O)(=O)C | 0.82 | 6.086186 | COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(S(C)(=O)=O)c2)C1=O | -0.269163 |
Subsets and Splits
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Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.