Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
5045946
P9WNX1
[ClH0][CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][P][NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH0][Ring1][=Branch2][=OH0][NH0][Ring1][=C][H]
Cn1c2c(c(=O)n(C)c1=O)NC(Cl)N2
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NTNIAVYWGQNSAGTQESLATYCESSDADIFLLSFLNQFPTLGLNFANACSDTFSDGLLHCTQIAEDIETCQSLGKKVLLSLGGASGSYLFSDDSQAETFAQTLWDTFGEGTGASERPFDSAVVDGFDFDIENNNEVGYSALATKLRTLFAEGTKQYYLSAAPQCPYPDASVGDLLENADIDFAFIQFYNNYCSVSGQFNWDTWLTYAQTVSPNKNIKLFLGLPGSASAAGSGYISDTSLLESTIADIASSSSFGGIALWDASQAFSNELNGEPYVEILKNLLTS
2UY3_1_k12
2
-6.7
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s474
P60016
[CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH0][=Branch1][C][=OH0][CH1][Branch1][Ring1][OH0][CH3][C@H1][Branch2][Branch1][Ring2][CH2][C@H1][Branch1][C][CH3][CH2][C@H1][Branch1][Ring1][OH0][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][C][CH3][CH1][=CH0][Branch1][C][CH3][C@H1][Branch1][O][OH0][CH0][Bra...
COC1C(=O)C=C2NC(=O)[C@@H](C)C=CC[C@H](OC)[C@@H](OC(N)=O)C(C)=C[C@H](C)[C@@H](O)[C@@H](OC)C[C@@H](C)C[C@@H]1C2=O
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2YGF_2_k12
1
-9.5
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753
P43379
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
RdPfLaReLeGaHeRqGaAqPcLvKvAdKpErNvTfLlEvSrFnRvLvAnLvEvAlGpLgDqGaVyEeLwDeVwWePqTaRcDvGgVwFtAkVtRdHdDdPqDaTdPpLvGgPgVrFnQdVhDdYpAvDvLvKcAvQvEpPvDrLtPdRtLvEvEvVnLvAvLcKcEvAvFvPvQrAhVaFyNeVyEeLyKdSyFdPpGvLcGlElEvAsAlRlRsLvAlAvLvLcRaGpRpEpGrVyWaVySeSyFcDdPqLnAnLqLvAsLnRcKvAnAhPvGpLhPaLyGeFhLeMdAaEdDpHpSvAvLcLvPvCvLgGdVhEqAa...
RPLRLGHRGAPLKAKENTLESFRLALEAGLDGVELDVWPTRDGVFAVRHDPDTPLGPVFQVDYADLKAQEPDLPRLEEVLALKEAFPQAVFNVELKSFPGLGEEAARRLAALLRGREGVWVSSFDPLALLALRKAAPGLPLGFLMAEDHSALLPCLGVEAVHPHHALVTEEAVAGWRKRGLFVVAWTVNEEGEARRLLALGLDGLIGDRPEVLLPLGG
1VD6_1_k12
0
-3.9
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176
Q9Y5Y6
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MQNITYSWFVQGMIKATTDAWLKGWDERNGGNLTLRLDDADIAPYHDNFHQQPRYIPLSQPMPLLANTPFIVTGSGKFFRNVQLDPAANLGIVKVDSDGAGYHILWGLTNEAVPTSELPAHFLSHCERIKATNGKDRVIMHCHATNLIALTYVLENDTAVFTRQLWEGSTECLVVFPDGVGILPWMVPGTDAIGQATAQEMQKHSLVLWPFHGVFGSGPTLDETFGLIDTAEKSAQVLVKVYSMGGMKQTISREELIALGKRFGVTPLASALAL
2V9L_1_k12
0
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s596
Q8NK89
[C@@H1][Branch1][Ring1][OH0][H][Branch1][N][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH0][=Branch1][C][=OH0][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCOC(=O)[C@H](O)OCCCCCCCCCC
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MTEIATTSGARSVGLLSVGAYRPERVVTNDEICQSDEWIYTRTGIKTRRFAADDESAASMATEACRRALSNAGLSAADIDGVIVTTNTHFLQTPPAAPMVAASLGAKGILGFDLSAGCAGFGYALGAAADMIRGGGAATMLVVGTEKLSPTIDMYDRGNCFIFADGAAAVVVGETPFQGIGPTVAGSDGEQADAIRQDIDWITFAQNPSGPRPFVRLEGPAVFRWAAFKMGDVGRRAMDAAGVRPDQIDVFVPHQANSRINELLVKNLQLRPDAVVANDIEHTGNTSAASIPLAMAELLTTGAAKPGDLALLIGYGAGLS...
2QNZ_1_k12
1
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311
P30656
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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MKVAVLGAAGGIGQALALLLKTQLPSGSELSLYDIAPVTPGVAVDLSHIPTAVKIKGFSGEDATPALEGADVVLISAGVRRKPGMDRSDLFNVNAGIVKNLVQQVAKTCPKACIGIITNPVNTTVAIAAEVLKKAGVYDKNKLFGVTTLDIIRSNTFVAELKGKQPGEVEVPVIGGHSGVTILPLLSQVPGVSFTEQEVADLTKRIQNAGTEVVEAKAGGGSATLSMGQAAARFGLSLVRALQGEQGVVECAYVEGDGQYARFFSQPLLLGKNGVEERKSIGTLSAFEQNALEGMLDTLKKDIALGQEFVNK
2CMD_1_k12
2
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s639
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1HQY_1_k12
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447053
O91745
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4GZS_4_k12
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753
O60502
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3JU2_1_k12
0
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444205
O66496
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4GG2_1_k12
2
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s742
A6Q234
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6S79_1_k12
1
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174
Q9Y251
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5TA7_1_k12
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8178
P03391
[CH2][Branch1][#Branch1][CH2][OH0][CH2][CH2][OH0][CH3][OH0][CH2][CH2][OH0][H]
COCCOCCOCCO
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1LCS_4_k12
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s8
P0A2K1
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Nc1ccc(C2=C(c3ccc(C(=O)O)cc3)NNN2)cc1
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8R1W_1_k12
1
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284
P74750
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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6SED_2_k12
0
-1.8
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753
B8H172
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3L4A_1_k12
0
-3.4
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679
P72525
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6MKK_2_k12
0
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5288834
Q7N562
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7EXO_2_k12
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11217234
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s581
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Q38867
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Q06124
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7CBI_1_k12
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445395
Q02899
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4RNW_1_k12
1
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s38
O58456
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Cc1cc(C=O)c(OP(=O)(O)O)c(CO)c1
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1O4E_1_k12
2
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174
P16213
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5MEQ_1_k12
0
-2.9
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174
P61589
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3ZD2_1_k12
0
-2.1
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702
P55140
[OH0][Branch1][C][H][CH2][CH3]
CCO
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MTTSQKHRDFVAEPMGEKPVGSLAGIGEVLGKKLEERGFDKAYVVLGQFLVLKKDEDLFREWLKDTCGANAKQSRDCFGCLREWCDAFLTTSQKHRDFVAEPMGEKPVGSLAGIGEVLGKKLEERGFDKAYVVLGQFLVLKKDEDLFREWLKDTCGANAKQSRDCFGCLREWCDAFL
6USI_1_k12
0
-1.8
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753
P41145
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6Z9V_2_k12
0
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5997
P29274
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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7ARO_1_k12
1
-7.1
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s703
Q8IU60
[NH0][Branch1][P][CH0][=Branch1][C][=OH0][CH0][=CH1][NH0][Branch1][C][H][CH1][=CH1][NH0][Ring1][#Branch1][H][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][Ring2][OH0][CH2][CH3][CH1][=CH1][Ring1][=Branch2]
CCOc1ccc(NC(=O)C2=CNC=CN2)cc1
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5QON_2_k12
2
-5
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40514816
P02919
[CH2][Branch2][Ring1][C][N@@+1][Branch1][C][H][Branch1][C][H][C@@H1][CH2][CH2][C@H1][Branch1][C][CH3][CH2][Ring1][=Branch1][CH0][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][OH0][CH2][OH0][Ring1][#Branch1]
C[C@H]1CC[C@@H]([NH2+]Cc2ccc3c(c2)OCO3)C1
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SMTSHSWLCDGRLLCLHDPSNKNNWKIFRECWKQGQPVLVSGVHKKLKSELWKPEAFSQEFGDQDVDLVNCRNCAIISDVKVRDFWDGFEIICKRLRSEDGQPMVLKLKDWPPGEDFRDMMPTRFEDLMENLPLPEYTKRDGRLNLASRLPSYFVRPDLGPKMYNAYGLITAEDRRVGTTNLHLDVSDAVNVMVYVGIPIGEGAHDEEVLKTIDEGDADEVTKERIHDHKEKPGALWHIYAAKDAEKIRELLRKVGEEQGQENPPDHDPIHDQSWYLDQTLRKRLYEEYGVQGWAIVQFLGDAVFIPAGAPHQVHNLYSC...
5RB7_1_k12
2
-5.8
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s640
P11387
[CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][CH0][=Branch1][O][=CH1][CH0][Ring1][Branch1][=CH0][Ring2][Ring1][C][Ring1][#Branch2][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch2][OH0][CH2][OH0][Ring1][=Branch1]
COc1cc2c[nH]c3c4cc5c(cc4cc-3c2cc1OC)OCO5
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1TL8_1_k12
2
-6.7
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104895
Q460N5
[CH0][Branch1][=C][C@@][Branch1][C][CH3][Branch1][C][CH3][CH2][CH2][CH2][CH2][CH2][CH3][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][C][C@@H1][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH2][C@H1][Ring1][Branch2][CH2][CH2][CH2][OH0][H][CH1][=CH1][Ring2][Ring1][=C]
CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
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7V3Z_3_k12
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753
P00327
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3NUN_1_k12
0
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76935
P42530
[C@@H1][Branch1][Ring1][OH0][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
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GSVSCLANALLNLRSSTDYNADHGVKNSILNFSNSKDASRFDGSESWSSSVLDKNQFIVAGSDSVKHFVAISTQGRGDHDQWVTSYKLRYTLDNVNWVEYNNGEIINANKDRNSIVTINFNPPIKARSIAIHPQTYNNHISLRWELYALPVKSYSNPSVQVGEVSIGDRSLNSGTGSRTIVRHVKFPVEFLSVPIVSIGCKKVDAHTDNGQMRWEGKSENITTKGFDLTFITWGNNAVYDLTFDYVAVEFNN
2VMD_1_k12
0
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s612
P0C024
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7VJC_2_k12
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s536
O74859
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4XBA_2_k12
2
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444205
P15291
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4EE3_1_k12
2
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338
Q9LYU4
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4L39_1_k12
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444205
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RPPNIVLIFADDLGYGDLGCYGHPSSTTPNLDQLAAGGLRFTDFYVPVSLATPSRAALLTGRLPVRMGMYPGVLVPSSRGGLPLEEVTVAEVLAARGYLTGMAGKWHLGVGPEGAFLPPHQGFHRFLGIPYSHDQGPCQNLTCFPPATPCDGGCDQGLVPIPLLANLSVEAQPPWLPGLEARYMAFAHDLMADAQRQDRPFFLYYASHHTHYPQFSGQSFAERSGRGPFGDSLMELDAAVGTLMTAIGDLGLLEETLVIFTADNGPETMRMSRGGCSGLLRCGKGTTYEGGVREPALAFWPGHIAPGVTHELASSLDLLP...
1E2S_1_k12
0
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446875
Q7ATH7
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O[C@H]1[C@H](O)COC[C@@H]1O
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ATSTTIAKHIGNSNPLIDHHLGADPVALTYNGRVYIYMSSDDYEYNSNGTIKDNSFANLNRVFVISSADMVNWTDHGAIPVAGANGANGGRGIAKWAGASWAPSIAVKKINGKDKFFLYFANSGGGIGVLTADSPIGPWTDPIGKPLVTPSTPGMSGVVWLFDPAVFVDDDGTGYLYAGGGVPGVSNPTQGQWANPKTARVIKLGPDMTSVVGSASTIDAPFMFEDSGLHKYNGTYYYSYCINFGGTHPADKPPGEIGYMTSSSPMGPFTYRGHFLKNPGAFFGGGGNNHHAVFNFKNEWYVVYHAQTVSSALFGAGKGY...
3C7F_1_k12
0
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s443
P31517
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NC(=O)[C@@H]1CCCN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
KdTfReVeLeVeVeGcAcTvGpYdIlGnKvRlIlVlRvAlClLlAvEvGvHhEqTyYeVyLeQdRePcEvIcGpLpEvIvEvKvVvQvLsFvLvSvFsKvKvLsGrAyRhIyVqEyGaSdFlSvDdHlQvSsLlVlSvAvVqKlLvVgDqVeVyVeSyAqMdSdGpVaHvFvRpSdHrNpIqLlVsQcLlKsLsVlEvAsIvKlEvAnGvNrVhKqReFyLePgSnEaFaGeMfDaPlPvRvMcGvHvAfLdPpPpGlRnEvTsFsDvQsKvMvEvVvRvQcAsIqEvAvAsGvIhPkYyTfYyVeVyGfAaCdFaAcAq...
KTRVLVVGATGYIGKRIVRACLAEGHETYVLQRPEIGLEIEKVQLFLSFKKLGARIVEGSFSDHQSLVSAVKLVDVVVSAMSGVHFRSHNILVQLKLVEAIKEAGNVKRFLPSEFGMDPPRMGHALPPGRETFDQKMEVRQAIEAAGIPYTYVVGACFAAYFAGNLSQMVTLLPPKEKVNIYGDGNVKVVFADEDDIAKYTAKTLNDPRTLNKTVNIRPPDNVLTQLELVQIWEKLTGKELEKTNIAAQDFLANIEQMEIPHQAGIGHFYHIFYEGCLTDHEVGEDEEASSLYPDVKYKRMDDYLRMFL
7CSE_1_k12
1
-12.6
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753
P48740
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KGVEVIIALDISNSMLAQDVQPSRLEKAKRLISRLVDELDNDKVGMIVFAGDAFTQLPITSDYISAKMFLESISPSLISKQGTAIGEAINLATRSFTPQEGVGRAIIVITDGENHEGGAVEAAKAAAEKGIQVSVLGVGMPEGAPIPVEGTNDYRRDREGNVIVTRLNEGMCQEIAKDGKGIYVRVDNSNSAQKAISQEISKMAKS
3IBS_1_k12
0
-3.2
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s718
P12497
[CH3][CH0][=CH1][CH1][=CH0][Branch1][=C][NH0][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][=CH1][Ring1][=N]
Cc1ccc(N2CNCN2)cc1
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GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNEEGSEEKGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWTAGSIPGRRS
6YP3_1_k12
2
-5.4
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1567
P00720
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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198L_1_k12
0
-2
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753
Q59288
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1CB8_6_k12
0
-3.8
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s76
Q5SHZ3
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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2BC1_1_k12
1
-12.9
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445887
Q01738
[CH1][=Branch1][=Branch2][=CH0][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
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14389436
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s223
A0A0A2IDH4
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4KT0_4_k12
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753
Q9NWV4
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5ZRT_1_k12
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176
P11609
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1A44_1_k12
0
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164513246
P0DTC1
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5SQ6_1_k12
1
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62347
P02699
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O=C1N[C@H]2NC(=O)N[C@H]2N1
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2RTJ_2_k12
2
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s762
P0DTC1
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O=C(O)[C@H](O)[C@@H]1CCCN([C@@H]2NCNc3[nH]c4cc(F)ccc4c32)C1
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5SRC_2_k12
1
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s130
P49187
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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3RER_1_k12
2
-6.7
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s6
Q00022
[NH0][Branch1][=N][CH2][CH2][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][C]
OCCN1CCN(CCS(O)(O)O)CC1
GdIlEvAvSqLaLaTaDdPqKvEvVfAfGpRaTeVfDaYeIeIeAfGaGqGaLqTlGrLlVlVlAlAqRlLqTcEvNpPlDpIhTfVyLeVyIeEfSqGaSeYdEdSqDpRpGdPcIcIqEfDaLlNvAvYaGpKpIcFpGpSdSpVqDwHpAqYdEwTfVpClLfApTlNpNrRhTiAfLtIfRtAwGgNgGyLrGlGiScTlLrVrNdGnGqTfWdTfRdPfHaKqAvQqVqDqScWcEcTvVlFfGvNqEpGpWgNgWdDvSlVlAqAvYlSlLqQqAqEfRqAeRdAePdNdApKqQrIvAvAlGfHaYdFdNdAp...
GIEASLLTDPKEVAGRTVDYIIAGGGLTGLVVAARLTENPDITVLVIESGSYESDRGPIIEDLNAYGKIFGSSVDHAYETVCLATNNRTALIRAGNGLGGSTLVNGGTWTRPHKAQVDSWETVFGNEGWNWDSVAAYSLQAERARAPNAKQIAAGHYFNASCHGINGTVHAGPRDTGDDYSPIVKALMSAVEDRGVPTKKDLGCGDPHGVSMFPNTLHEDQVRSDAAREWLLPNYQRPNLQVLTGQYVGKVLLSQNATTPRAVGVEFGTHKGNFHNVTAKHEVLLAAGSAVSPTILEYSGIGMKSILEPLGIKTVVDLPV...
8JPZ_3_k12
0
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753
O43613
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdGaPkSdVkFdLkFaPwPfKaPlKvDqTlLlMdIpSpRhTwPtEkViTkCmVkViVkDqVaSaHpEvDwPnEdVkKdFkNwWkYdVkDqGnVhEtVdHdNpAkKdTwKdPdRwEdEqQdYvNvSrTiYiRmViVmSiVmLdTtVdLdHnQvDsWqLvNvGwKiEkYmKkCiKwVmSdNiKvApLdPpAgPtIdEiKdTiIdSgKfAdKdGdQdPwRwEdPwQdVkYdTkLdPfPfSdRpDvEvLlTvKdNfQkVtSkLiTkCiLkViKwGdFtYpPpSqDrIkAdVkEfWkEdSfNpGpQgPgEqNpNqYkKdTkTdPg...
GGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGK
3V95_4_k12
0
-2.7
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s47
Q11CV9
[CH1][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][NH0][CH0][=Branch2][Ring2][C][=CH1][CH1][=CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring2][Ring1][Ring2][H][NH0][Branch1][C][H][N...
FC(F)(F)C1NNC2=CC=C(NCCc3c[nH]c4ccccc34)NN21
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7YQ9_2_k12
1
-8.8
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87505
O24313
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5YUA_2_k12
0
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79025
O14744
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2QVC_1_k12
1
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17472
P04585
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OCCOCCOCCOCCOCCOCCO
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4ZML_1_k12
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444655
943208
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NC(=[NH2+])c1ccccc1
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4IZX_3_k12
0
-4.1
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753
P47047
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4CNL_2_k12
0
-3
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s754
O14965
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2YAA_1_k12
1
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s171
P04789
[C@@H1][Branch2][Ring1][Ring1][CH2][SH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H...
NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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AEARGGLERFCSAGKGRGLRALRPFHVGDLLFSCPAYACVLTVGERGHHCECCFARKEGLSKCGRCKQAFYCDVECQKEDWPLHKLECSSMVVLGENWNPSETVRLTARILAKQKIHPERTPSEKLLAVREFESHLDKLDNEKKDLIQSDIAALHQFYSKYLEFPDHSSLVVLFAQVNCNGFTIEDEELSHLGSAIFPDVALMNHSCCPNVIVTYKGTLAEVRAVQEIHPGDEVFTSYIDLLYPTEDRNDRLRDSYFFTCECRECTTKDKDKAKVEVRKLSSPPQAEAIRDMVRYARNVIEEFRRAKHYKSPSELLEICE...
3QWV_1_k12
1
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447053
P33038
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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ANAFLEELRPGSLERECKEEQCSFEEAREIFKDAERTKLFWISYSDGDQCASSPCQNGGSCKDQLQSYICFCLPAFEGRNCETHKDDQLICVNENGGCEQYCSDHTGTKRSCRCHEGYSLLADGVSCTPTVEYPCGKIPILETVAAYNLTWKSTNFKTILEWEPKPVNQVYTVQISTKSGDWKSKCFYTTDTECDLTDEIVKDVKQTYLARVFSYPEPLYENSPEFTPYLETNLGQPTIQSFEQVGTKVNVTVEDERTLVRRNNTFLSLRDVFGKDLIYTLYYWKSGKKTAKTNTNEFLIDVDKGENYCFSVQAVIPSRT...
1WUN_2_k12
0
-3.9
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753
P25321
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GKVYKKVELVGTSEEGLEAAIQAALARARKTLRHLDWFEVKEIRGTIGEAGVKEYQVVLEVGFRLEETGKVYKKVELVGTSEEGLEAAIQAALARARKTLRHLDWFEVKEIRGTIGEAGVKEYQVVLEVGFRLEETGKVYKKVELVGTSEEGLEAAIQAALARARKTLRHLDWFEVKEIRGTIGEAGVKEYQVVLEVGFRLEE
2DEG_1_k12
0
-3.1
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174
Q9Y2J2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PKSMQCKVILLDGSEYTCDVEKRSRGQVLFDKVCEHLNLLEKDYFGLTYRDAENQKNWLDPAKEIKKQVRSGAWHFSFNVKFYPPDPAQLSEDITRYYLCLQLRDDIVSGRLPCSFVTLALLGSYTVQSELGDYDPDECGSDYISEFRFAPNHTKELEDKVIELHKSHRGMTPAEAEMHFLENAKKLSMYGVDLHHAKDSEGVEIMLGVCASGLLIYRDRLRINRFAWPKVLKISYKRNNFYIKIRPGEFEQFESTIGFKLPNHRAAKRLWKVCVEHHTFFRLL
5RYT_2_k12
0
-3.2
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753
D1D8L6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2VUO_5_k12
0
-3.1
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8117
Q57IS0
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7C0O_2_k12
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444205
Q8DIF8
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2PX1_3_k12
0
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s150
O05394
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4TLX_2_k12
1
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6C69_2_k12
2
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s46
Q32S26
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5UGU_2_k12
1
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444718
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VSEAQARRAVADIFNSTLASSAIGAAWELGALDELRENGKLDVSDFAVRHDLHEPAVVGMFTALASVGIVRREGATVVVGPYFDEANHHRSLFHWLNQGSGELFRRMPQVLPNENRTGKFYQLDAGAISYACREISERYFDPAFWAAVDGLGYTPTTVADLGSGSGERLIQIARRFPGVRGLGVDIADGAIAMAEKEVAAKGFGDQISFVRGDARTIDQVSARGEFAEVDLLTCFMMGHEFWPRENCVQTLRKLRAAFPNVRRFLLGDATRTVGIPDRELPVFTLGFEFGHDMMGVYLPTLDEWDGVFEEGGWRCVKKHA...
4M71_2_k12
0
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69020
P00918
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][C][=OH0][CH2][NH0][Branch1][C][H][H]
NCC(N)=O
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3AJN_1_k12
0
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s1021
Q92630
[ClH0][CH0][=CH0][Branch2][Ring1][=N][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][C][CH3][NH0][Branch1][C][H][CH1][Ring1][Branch2][CH3][CH0][Branch1][C][ClH0][=CH1][CH0][Branch2][Ring1][=Branch2][CH0][=CH1][CH2][NH0][Branch1][C][H][CH0][Branch1][N][NH0][CH2][...
CC1=C(NS(=O)(=O)c2c(Cl)cc(C3=CCNC(N4C=CN(C)CC4)=C3)cc2Cl)C(C)NN1C
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6FZ3_1_k12
1
-10
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444205
O14757
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3OLE_1_k12
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130313
P0AD64
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4FH2_2_k12
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P23819
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6FAZ_2_k12
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753
P40871
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdHfMqLdDpGfWfVdPaWdPdEvSvFfAvRvRvYcRvAvAvGvYlWqEvGwRaPfLlDlRvLlLlRvEvRlAcAvAvDfPvDaRfIwAaLeVaDeAlAvGgDdRtWdTgYsAvErLlDnRqHlAlDlRfQlAlAvGlLcRvRvLvGvIqGaAqGnDaReVeVeVeQeLePfNqTdDvAlFvVsVsLpFlFsAnLrLqRqArGnAyVaPyVaLyTdLyPnAlHfRwEqSqEqIvVlHvVvAcEqTlArGvAhTqAeYyVeIePeDqVaLdDpGrFdDgHcRvAvLrAvRvAsAnRcKvAnVrPvSnIhEnHaVyLeVyAc...
SHMLDGWVPWPESFARRYRAAGYWEGRPLDRLLRERAAADPDRIALVDAAGDRWTYAELDRHADRQAAGLRRLGIGAGDRVVVQLPNTDAFVVLFFALLRAGAVPVLTLPAHRESEIVHVAETAGATAYVIPDVLDGFDHRALARAARKAVPSIEHVLVAGEAAEFTALADVDAAPVPLAEPDPGDVALLLLSGGTTGKPKLIPRTHDDYTYNVRASAEVCGFDSDTVYLVVLPTAHNFALACPGLLGTLMVGGTVVLAPTPSPEDAFELIEREKVTATAVVPPVALLWLDAVEWEDADLSSLRLLQVGGSKLGAEPAAR...
5WM5_2_k12
0
-3.8
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s129
Q5CZR5
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Branch1][NH0][CH2][CH0][Branch1][O][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][=C...
NC1=C2NCN([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
TdLeSeIeLeVaAeHaDeLpQvRqVfIgGaFaEpNlQhLgPqWdHdLaPvNvDvLvKvHvVvKcKvLpSaTqGqHeTaLeVeMeGeRpKsTnFcEvSsIvGvKdPdLdPpNrRyRaNaVeVyLeTdScDpTpSvFdNdVdEpGsVyDhVyIdHhSdIpEvDvIvYvQvLgPdGdHyVyFyIhFhGdGdQqTvLsFlEvEvMpIpDvKpVgDqDkMyYwIyTkVyIqEhGdKdFgRdGhDdTgFgFrPdPdYdTdFcEvDqWwEdVfApSdSkVaEwGdKdLdDdEpKrNgThItPtHiTiFtLtHiLiIgRgKd
TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRK
3FQC_1_k12
1
-11.2
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176
Q01063
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
SdDqPlFcAfGqLaGaAlGlNnIdHdLfGfYfFaDdGdPpDpDgApAdTdLrAvEvArAnDvRvLvTlDvQvLlIlAvRqLfPpVdVaRaDaHfReVeLeDeVeGcCcGgVlGqKpPsAvLvRvLsAcGvDvLrGnVyRaVyVeGyVeSdIqSdEpArQsIqGvIsAnNcEvAvAcRvAvAvGvLnAnDvRrVyShFyRdYyAdDdAlMlRdLgPpFdPqDfAqSqFgDqGeVyWeAyMeEaShLlHlHlMdPlDpRsLlQsAsLlRlEsIvAlRrVnLhRhHaGfGhVkLySkIyAkDhFkVeQfLqGdPdVfRdEvQv...
SDPFAGLGAGNIHLGYFDGPDDAATLAEAADRLTDQLIARLPVVRDHRVLDVGCGVGKPALRLAGDLGVRVVGVSISEAQIGIANEAARAAGLADRVSFRYADAMRLPFPDASFDGVWAMESLHHMPDRLQALREIARVLRHGGVLSIADFVQLGPVREQDEEALRAFRSGGGVHTLTGIAEYEAEIADAGLTLTSSSDISANVRPSMVRTAEAIRGAADAFLPLMGEEGLRRLIDNFERAATVPQIGYALFAARRS
6UWD_1_k12
0
-3
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174
P40732
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4JEZ_2_k12
0
-2.8
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177
P35028
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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2OLP_1_k12
0
-1.7
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174
D9TT10
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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NNIIVGMGEALWDVLPEGKKIGGAPANFAYHVSQFGFDSRVVSAVGNDELGDEIMEVFKEKQLKNQIERVDYPTGTVQVTPCYEIKEGVAWDNIPFTDELKRLALNTRAVCFGSLAQRNEVSRATINRFLDTMPDIDGQLKIFDINLRQDFYTKEVLRESFKRCNILKINDEELVTISRMFGYPGIDLQDKCWILLAKYNLKMLILTCGINGSYVFTPGVVSFQETPKVPVADTVGAGDSFTAAFCASILNGKSVPEAHKLAVEVSAYVCTQSGAMPELPVILKDRLL
2QHP_1_k12
0
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s201
P56817
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AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKK...
1QR2_1_k12
1
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753
Q9HBE5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3ZSC_1_k12
0
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s554
P42242
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4JF4_1_k12
2
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s734
O29917
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8R0H_2_k12
1
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753
P00509
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8H3B_1_k12
0
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445395
P19139
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2ZRX_1_k12
1
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178
C0HK20
[NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][Branch1][C][H][H]
CC(N)=O
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7BAG_3_k12
0
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s366
P08631
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CN1C[C@@H]2[C@@H](C1)[N+]21[C@@H]2[C@@H]3[C@H](N4C[C@@H](c5ccc(Oc6ccccc6)cc5)C5=C(N)NCN[C@@H]54)CC[C@@]321
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3VS2_1_k12
1
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s740
Q6P9V9
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COc1cc(C(=O)C2=CNC(c3c[nH]c4ccccc34)N2)cc(OC)c1OC
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6O61_1_k12
1
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s866
P05088
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CC1=C(O)[C@H](C)NC=C1COP(=O)(O)O
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1HLF_2_k12
2
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134958427
P14779
[NH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][C@H1][NH0][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][Ring1][N][Branch1][C][H][C@@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H]
CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
IdKdEdMfPaQePdKdTqFdGpElLqKgNqLlPcLlLcNvTdDlKcPnVlQvAsLvMlKvIvAcDvEvLrGhEqIwFhKwFgEdAgPnGvRdViTaRmYeLgSqSaQlRqLqIlKvEvAcCqDpEcSvRwFkDfKfNdLqSdQlAlLlKvFlVvRcDvFqAlGpDcGaLqAqTnSnWgTpHpEdKpNvWnKvKfAvHlNqIlLcLlPvScFlSdQlQvAvMvKqGvYlHqAvMlMlVlDvIlAlVvQvLlVlQvKvWqEvRpLdNdApDpEdHwIdEpVqPlElDsMlTlRqLsTlLlDqTsIcGcLcCqGaFqNnYdRg...
IKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLATSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEA...
7WY2_3_k12
1
-7.9
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