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.