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
145864193
P07339
[NH0][Branch1][C][H][C@@H1][Branch1][=Branch1][C@H1][Branch1][C][CH3][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][Branch1][S][CH2][CH0][=CH1][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH1][=CH1][Ring1]...
CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCCCCCCCCCCNC1=O
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GPIPEVLKNYMDAQYYGEIGIGTPPQCFTVVFDTGSSNLWVPSIHCKLLDIACWIHHKYNSDKSSTYVKNGTSFDIHYGSGSLSGYLSQDTVSVPCQSGVKVERQVFGEATKQPGITFIAAKFDGILGMAYPRISVNNVLPVFDNLMQQKLVDQNIFSFYLSRDPDAQPGGELMLGGTDSKYYKGSLSYLNVTRKAYWQVHLDQVEVASGLTLCKEGCEAIVDTGTSLMVGPVDEVRELQKAIGAVPLIQGEYMIPCEKVSTLPAITLKLGGKGYKLSPEDYTLKVSQAGKTLCLSGFMGMDIPPPSGPLWILGDVFIGR...
6QBG_1_k12
1
-13.8
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5482936
P10635
[C@H1][Branch1][Ring1][OH0][H][Branch2][Ring2][Branch2][CH2][C@H1][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH0][Ring1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][C@@H1][Branch1...
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
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PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
4PHV_1_k12
1
-12.6
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8117
P00396
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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DWRHKAVCRDEDPELFFPVGNSGPALAQIADAKLVCNRCPVTTECLSWALNTGQDSGVWGGMSEDERRALKR
6ONO_1_k12
0
-2.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0]
444205
P14784
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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SQFTCFYNSRANISCVWSQDGDTSCQVHAWPDRRRWNQTCELLPVSQASWACNLILGAPDSQKLTTVDIVTLRVLCREGVRWRVMAIQDFKPFENLRLMAPISLQVVHVETHRCNISWEISQASHYFERHLEFEARTLSPGHTWEEAPLLTLKQKQEWICLETLTPDTQYEFQVRVKPLQGEFTTWSPWSQPLAFRTKTGH
2ERJ_1_k12
0
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s98
P0DV45
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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6XIN_6_k12
2
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679
O67572
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6SG6_1_k12
0
-1.9
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753
P00698
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4DD2_1_k12
0
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s637
Q15059
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7LAY_1_k12
1
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s871
Q9RTP8
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4UW4_1_k12
2
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s698
P08373
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1MBB_1_k12
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3BXO_2_k12
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C0SP85
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753
Q8K3A2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MKTAQELRAGNVFMVGNDPMVVQKTEYIKGGRSSAKVSMKLKNLLTGAASETIYKADDKFDVVGHH
5WXK_2_k12
0
-3.5
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867
P26358
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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GASKLRAVLEKLKLSRDDISTAAGMVNGVVDHLLRRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPE...
7FTN_2_k12
0
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s209
Q93SW9
[CH1][=Branch1][=Branch2][=CH1][CH2][CH2][CH1][=CH1][CH2][CH2][CH3][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH3]
CCCC=CCCC=CCC=CCCCCCC
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MANVYDWFEERLEIQAIAEDVTSKYVPPHVNIFYCLGGITLVCFLIQFATGFAMTFYYKPTVAEAYSSVQYIMNEVNFGWLIRSIHRWSASMMVLMMILHVFRVYLTGGFKKPRELTWVSGVILAVITVSFGVTGYSLPWDQVGYWAVKIVSGVPEAIPVVGVLISDLLRGGSSVGQATLTRYYSAHTFVLPWLIAVFMLFHFLMIRKQGISGPL
4H44_6_k12
2
-6.2
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753
P04191
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MVYQVKDQEDFTKQLNEAGNKLVVIDFYATWCGPCKMIAPKLEELSQSMSDVVFLKVDVDECEDIAQDNQIACMPTFLFMKNGQKLDSLSGANYDKLLELVEKNK
4AJ6_1_k12
0
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5288834
P0AEX9
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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3AC2_3_k12
0
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8117
Q9Y697
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8SR6_4_k12
0
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64960
P38218
[CH2][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][#C]
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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6XQH_1_k12
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4U0G_1_k12
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6914
P30376
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6VDU_3_k12
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444205
Q839Z1
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4KJY_1_k12
0
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688580
P28720
[CH0][Branch1][O][C@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Branch1][N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][CH1][=CH1][Ring2][Ring1][Ring1]
C[C@H](C(=O)O)c1ccc(C(=O)c2cccs2)cc1
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6OCL_2_k12
1
-8.5
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8200
P9WIL5
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3B86_3_k12
0
-3.9
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s571
P15121
[CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][=CH1][CH1][=CH0][Branch2][Ring1][#Branch1][CH0][Branch2][Ring1][C][NH0][Branch1][C][H][NH0][CH2][NH0][Branch1][C][H][NH0][Branch1][C][H][CH2][Ring1][#Branch1][=OH0][CH1][=CH1][Ring2][Ring1][=Branch1]
CC(=O)Nc1ccc(C(=O)NN2CNNC2)cc1
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EDAMTVLTPLTEKDYEGLKRVLRSLQAHKMAWPFLEPVDPNDAPDYYGVIKEPMDLATMEERVQRRYYEKLTEFVADMTKIFDNCRYYNPSDSPFYQCAEVLESFFVQKLKGFKASRSH
5R4I_2_k12
1
-7.1
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94782036
P55212
[CH0][Branch2][Ring1][Branch2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][#Branch2][OH0][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring1][O][=Branch1][C][=OH0][C@H1][CH2][NH0][Branch1][#Branch2][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH2][CH3][CH2][CH2][CH2][Ring1][O]
CCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)C1
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8EG6_2_k12
1
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176
Q59140
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6ZJU_1_k12
0
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s770
Q07422
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6N1S_3_k12
1
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[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCCC
DdElRvFcYqAqEpHpLdMlPvTvLlQvGvLvLdDdPvEvSvAsHlRvLvAvVlRvFcTlSlLvGlLvLaPdRaFdQdDqSdDpMqLqEwVdRqVaLvGnHqKiFfRrNhPqVeGeIaAdAeGpFsDaKaHqGlErArVqDvGsLrYvKrMlGvFgGrFeVyEeIyGhSaVaTwPaKdPaQdEqGfNdPdRpPpRfVkFaRdLqPvEvDqQlAkViIfNgRrYrGgFrNhShHpGhLlSvVnVsElHvRsLlRvAvRcQqQvKvQqAvKvLvTsEvDvGrLyPfLyGeVyNeLyGaKyNhKpTpSdVdDdArAlEvDrYl...
DERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNLQGKAELRRLLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGASLVQLYTALTF...
6CJG_1_k12
0
-4.4
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753
916299
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdAaPaAeAeVeVqTaGqAcAlKdRfIlGnRvAlIlAvVvKvLsHlQvTvGgYyRqVyVeIyHeYhHeNpSpAvEvAsAqVvSvLsAqDvEvLsNcKvEvRpSnNlTrAyVdVyCdQyAdDdLqTfNdSdNpVcLnPlAvSsClElEvIsIvNvSvCrFcRvAsFpGvRaChDqVeLyVeNlNdAdSaAdFfYdPfTaPaLpVvGvKdTdVvEsTrQvVlArErLhIqGrTsNlAaIvAsPlFvLsLnTlMvSsFnAlQvRpQdSnNqLhSeIyVeNyLeCaDaAlMcVlDvQvPdCdMhArFrSvLsYnNsMvGsKrHv...
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
3JQF_6_k12
0
-3.7
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6503
P0A9S5
[C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
MdDdRaIdIfQaSwPaGqKeYeIaQeGeAaDpVcIlNqRqLpGqEvYvLcKvPvLfAfEqReWeLeVeVeGeDeKpFvVvLcGvFpAcQvSvTsVnEvKvSsFnKvDvAsGnLgVhVyEdIyAdPyFfGpGpEfCaSaQpNvErIlDvRvLvRlGvIvAcEvTvAsQvCgGqAeIyLeGfIeGeGaGlKrTsLqDlTsArKlAvLnAcHqFvMvGvVhPaVyAeIyAePyTlIaAlSqTaDqArPqCfSaAqLwShVfIhYaTdDpEvGrEhFgDdRdYiLdLrLhPpNhNtPhNnMyVyIhVyDhTlKlIsVrAlGpAd...
MDRIIQSPGKYIQGADVINRLGEYLKPLAERWLVVGDKFVLGFAQSTVEKSFKDAGLVVEIAPFGGECSQNEIDRLRGIAETAQCGAILGIGGGKTLDTAKALAHFMGVPVAIAPTIASTDAPCSALSVIYTDEGEFDRYLLLPNNPNMVIVDTKIVAGAPARLLAAGIGDALATWFEARACSRSGATTMAGGKCTQAALALAELCYNTLLEEGEKAMLAAEQHVVTPALERVIEANTYLSGVGFESGGLAAAHAVHNGLTAIPDAHHYYHGEKVAFGTLTQLVLENAPVEEIETVAALSHAVGLPITLAQLDIKEDVPA...
8GOB_1_k12
0
-3.4
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[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
QdEvDvVvLlAvKvElLcEvDcVlNlKpWfGfLrHpVlFvRvInAcEvLvSvGvNnRlPlLqTlVvIsMvHvTsIlFcQvEvRvDvLvLcKvTvFqKvIfPdVvDvTlLsIsTvYqLsMvTvLqEqDvHqYfHdAvDvVqAlYfHrNhNqIsHlAlAsDqVlVlQsSqTlHsVnLvLcSpTfPvAlLqEpApVvFdTdDpLlElIvLvAlAlInFlAlSsAnIqHlDqVgDnHpPpGlVdSdNlQvFlLcIvNvTvNvShEpLqAcLvMvYvNvDsSqSpVsLrErNvHvHsLlAvVvGsFvKvLsLcQpEpEdNsChDv...
QEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTI...
6BOJ_1_k12
0
-3.6
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s40
P50135
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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VGTFKAKDLIVTPATILKEKPDPNNLVFGTVFTDHMLTVEWSSEFGWEKPHIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRMYRSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPTFIGTEPSLGVKKPTKALLFVLLSPVGPYFSSGTFNPVSLWANPKYVRAWKGGTGDCKMGGNYGSSLFAQCEAVDNGCQQVLWLYGEDHQITEVGTMNLFLYWINEDGEEELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALEGNRVREMFGSGTACVVCPVS...
7NWE_2_k12
2
-6.5
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s937
O75469
[ClH0][C@@H1][CH2][C@@H1][C@H1][Branch1][Branch1][C@@H1][Ring1][Branch1][ClH0][C@][Branch1][C][ClH0][C@H1][Branch1][C][ClH0][C@@H1][Branch1][C][ClH0][C@@][Ring1][O][Branch1][C][ClH0][C@@][Ring1][=Branch2][Branch1][C][ClH0][ClH0]
Cl[C@H]1[C@H]2[C@@H](C[C@H]1Cl)[C@@]1(Cl)[C@H](Cl)[C@@H](Cl)[C@]2(Cl)C1(Cl)Cl
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7AXI_4_k12
1
-7.4
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s198
Q99683
[NH0][CH1][Branch1][N][NH0][Branch1][C][H][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][NH0][Branch1][C][H][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][CH2][CH2][CH2][C@@H1][Ring2][Ring1][=N][CH3]
C[C@H]1CCCOc2ccccc2C(=O)NC2=CC=CC(N2)C2NNCN21
LdEdYkDaYfEdYqDdEpNvGgDdRwVaVwLqGaKdGfTpYqGfItVwYtAwGiRaDdLpSvNpQrVaRiIkAiIkKtEkIdPfEcRpDdSpRpYrSnQvPlLvHvEvElIcAvLvHlKvHpLdKdHdKqNaIaVwQhYwLdGdSwFdSdEdNpGrFmItKiItFiMtEhQdVaPaGaGaSfLqSlAvLcLlRvSpKpWdGpPaLcKqDvNpElQvTlIlGlFlYvTlKlQsIvLlEvGvLlKvYvLqHvDvNqQqIkVdHqRqDaIdKaGrDnNqVwLgIaNrTpYvSvGrVgLiKyIgShDhFrGsTrSmKdRrLvTp...
LEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERDSRYSQPLHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTSKRLTGTLQYMAPEIIDKYGKAADIWSLGCTIIEMATGKPPFYELGEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLVDEFLKV
6OYW_1_k12
1
-11
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s832
P00760
[CH1][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][OH0][CH0][Branch1][N][CH1][NH0][Branch1][C][H][CH1][=CH1][NH0][Ring1][=Branch1][H][=CH1][Ring1][=C]
C1=CNC(c2cc3ccccc3o2)N1
NdKeCfDaVeVeVeVeGaGlGaIlSlGsMlAlAlAvKvLvLcHvDvSvGpLgNgVyVfVyLeEhAqRaDpRaVhGhGfRqTwYdTwLdRaNdQpKlVqKrYiVdDtLqGgGfSwYwVaGaPfTpQlNfRlIlLvRvLlAcKvEvLlGpLwEdTkYdKwVfNfEdVpEfRwLaIwHeHaVdKpGqKaStYdPtFhRdGdPqFdPdPdVdWpNdPpIqTqYvLqDlHqNlNvFvWqRvTvMlDvDvMqGlRvEqIaPaSlDqAaPrWlKpArPpLcAnEqEvWqDlNqMaTfMqKlEvLvLlDvKvLrCgWpTdEpSvAnKs...
NKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEA...
2XFN_1_k12
1
-8.4
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s837
P07814
[CH1][=CH1][CH0][=CH0][Branch1][S][CH1][=CH0][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][C][CH3][CH3][C@H1][Branch2][Ring1][S][NH0][Branch1][C][H][NH0][Branch2][Ring1][#Branch1][CH0][=CH1][CH1][=CH0][Branch1][=N][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][...
CC(C)COC(=O)c1ccc2c(c1)[C@H](NNc1ccc(S(N)(=O)=O)cc1)C(=O)N2
MdEvNqFkQdKfVdEaKwIdGdEaGdTpYqGfVtVwYtKfAiRaNgKnLpTpGrEdVtVwAiLkKgKwIgRdLdGcVpPdSpTvAlIvRvElIvSvLvLqKqEpLlNdHdPqNqIaVwKhLfLdDdVwIdHcTpEpNsKtLtYmLtVtFtEhFdLfHdQdDfLqKvKvFvMlDvAvScAlLvTpGaIdPpLvPlLlIlKlSlYaLlFlQlLvLlQvGsLlAvFsCcHvSvHvRqVfLaHfRqDqLdKdPrQsNqLwLgIdNhTqEqGlAhIiKhLgAgDrFgGrLrApVlVrTfLcWlYlRaAaPlElIvLlLlGpCdKp...
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLAVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
4FKW_2_k12
1
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141996197
O96017
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CC1C=C(c2ccccc2)NN1
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4BDF_2_k12
2
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445184
Q8CM25
[CH2][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][#C]
OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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2GN3_1_k12
0
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679
P26839
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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1QF2_1_k12
0
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57496888
P02916
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SVLGLLGLLVGYLVVLMYAQGEYLFAITTLILSSAGLYIFANRKAYAWRYVYPGMAGMGLFVLFPLVCTIAIAFTNYSSTNQLTFERAQEVLLDRSWQAGKTYNFGLYPAGDEWQLALSDGETGKNYLSDAFKFGGEQKLQLKETTAQPEGERANLRVITQNRQALSDITAILPDGNKVMMSSLRQFSGTQPLYTLDGDGTLTNNQSGVKYRPNNQIGFYQSITADEKLSPGYTVTTGWKNFTRVFTDEGIQKPFLAIFVWTVVFSLITVFLTVAVGMVLACLVQWEALRGKAVYRVLLILPYAVPSFISILIFKGLFNQ...
3PV0_1_k12
2
-6.7
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8172
P30419
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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MDDLTIEILTDDADYDLQRFDCGEEALNLFLTTHLVRQHRNKILRAYILCRNTPERQVLGYYTLCGSCFERNIPSVTLGRLAIDRSLQGQGWGATLVAHAMNVVWSASLAVGIHGLFVEALNEKAHTFYKSLGFIPLVGENENALFFPTKSIELLFTKQRIDLRLTDDDKSMIEEAAAISNQSVSQFMLNSASQRAAEVIEQHRRVILNEESWTRVMDALSNPPSPGEKLKRAAKRLQ
6AJM_1_k12
0
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P27708
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753
Q6P179
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6LS4_1_k12
0
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176
P0A8D6
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5CB5_2_k12
0
-2.9
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753
P03366
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6DJ7_3_k12
0
-1.8
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65052
Q65XA0
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NC(=O)c1ccc(O)cc1
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PFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLE
8AK8_4_k12
2
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753
P00760
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4JB1_1_k12
0
-2.9
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89574115
O57947
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NC1NC(=O)C2=C(NCN2)N1
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3N1N_2_k12
2
-6.1
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753
A0A348HAY2
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7Y0L_1_k12
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s667
P24941
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NC1=C2NCN([C@@H]3O[C@@H](CNCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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7P9O_1_k12
1
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4369116
P29473
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17472
P60016
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8SXC_2_k12
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4867
P00760
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3PYY_2_k12
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s571
P18484
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1C8M_1_k12
1
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8172
Q27793
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4RHO_1_k12
0
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5232593
Q00870
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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4ZFM_4_k12
0
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8003
P05164
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH3]
CCCCC
AdGaFfIaDvDpSkTfLkTkGkGkIkYkYkWkQfRkEwRkDfRfKaDfLlNdPpDpSdKpDrYhNrQdYrThTtNaLwSgHfSiTkAmNkLiSkLmDkFiAwStGqYhAhWvDnMwFkGyLkDiVwGmAkFmTkAmIdEtLdAdEtSdSpAnSyGwHpPdNpElIrAfFaSgSpKdNqReTqYlDvEdDdYgSnGdDgKdGiGdVmSaLgYqKgAtAwAmKwFtKdYdGpPqVkWiAkRiAaGaYfIdQaPdSdGfQaTwLfLfAgPfHdWdSdFpMdPtGkTtYfQhGwAmEkAmGwAgKkFdDqYpGdDqAqGwAiLk...
AGFIDDSTLTGGIYYWQRERDRKDLNPDSKDYNQYTTNLSHSTANLSLDFASGYAWDMFGLDVGAFTAIELAESSASGHPNEIAFSSKNRTYDEDYSGDKGGVSLYKAAAKFKYGPVWARAGYIQPSGQTLLAPHWSFMPGTYQGAEAGAKFDYGDAGALSFSYMWADKYKAPWHIEVDDFRQNDKKTRVSYLHSLGAKYDFKNDLVLEAAFGQAQGYVNQYFTKASYKFDVLGNPLTTSYQFYGAEDRISDKNDPNSIYDGLAWLQALTFGYTTGQFNWRLEGTMVKAEGNQGFFLQRMTPTYASSNGRLDVWWDNRSD...
7VU2_1_k12
0
-2.8
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s464
Q9WVG6
[CH1][=Branch2][Ring1][Ring1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC(C=CC=C(C)CC(=O)O)=CCC1=C(C)CCCC1(C)C
NdElDlMqPpVlEvRqIlLlEvAlEcLcAvVpElPcKpTdEpTlYpVcEvAqNvMpGdLhNdPdSpSdPdNdDqPpVlTlNvIlCqQvAlAlDlKvQvLlFvTsLvVvEsWsAlKvRsIgPgHcFsSvEvLfPdLpDvDlQnVvIqLlLcRlAqGcWvNlElLlLvIlAlSsFqSlHqRvSqIlApVdKdDqGwItLaLgAsTnGnLhHtVdHhRqNvSsAcHvSvAsGvVnGhApIlFrDpRcVsLvTvElLhVsSvKlMcRnDvMvQvMdDdKsTsElLsGsClLvRsAlIlVsLsFlNqPlDpSrKpGpLgSpNcPs...
NEDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP
1XLS_2_k12
1
-10.4
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753
P00749
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6OX4_2_k12
0
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72203382
P55245
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O=C(Nc1cc(Cl)c(O)cc1O)C1(c2ccccc2)CCC1
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5DAB_1_k12
1
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444205
Q5DRA5
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5SZO_3_k12
0
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753
P0DJQ7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdPdVfLfPaAlAfFaGkFkLkAkSkAqRfTpGdGdGdPfVdFaAlTfRdGaSdHwTdDwIdDdTaPvQvGvEnRqSaLmAtAmTiLtVgHhAhPpSpVdAhPsDvRlAqVkAdRaSdLpTvGpAaPrTkTiAkVgLkAhGwEaIfYqNvRlDvEvLlLvSvVvLaPdApGdPpApPrEdGhDrArEvLsVvLvRsLqLcEvRvYpDnLpHlAsFlRlLvVtNwGtRaFmAwTmVwVmRdTgGrDqRkViLkLtAfTaDhHqAqGnSlVqPwLkYkTwCaVfAdPaGrEmViRiAiSiTsEaAlKlArLqAlAvHdRdDp...
APVLPAAFGFLASARTGGGPVFATRGSHTDIDTPQGERSLAATLVHAPSVAPDRAVARSLTGAPTTAVLAGEIYNRDELLSVLPAGPAPEGDAELVLRLLERYDLHAFRLVNGRFATVVRTGDRVLLATDHAGSVPLYTCVAPGEVRASTEAKALAAHRDPKGFPLADARRVAGLTGVYQVPAGAVMDIDLGSGTAVTHRTWTPGLSRRILPEGEAVAAVRAALEKAVAQRVTPGDTPLVVLSGGIDSSGVAACAHRAAGELDTVSMGTDTSNEFREARAVVDHLRTRHREITIPTTELLAQLPYAVWASESVDPDIIEY...
1MBZ_1_k12
0
-3.6
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753
P22734
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdIdEdTaVdPdVwKdLwKdPpGpMdDdGfPaKaVdKdQeWdPdLdTdEpEvKfIlKvAlLvVvEvIvCvTvEvMcEvKvEvGvKfIkSdKfIdGdPvEvNlPrYaNaTwPyVkFtAwIdKaKfKvDpSgTdKhWiRdKiLfVtDaFcRpErLvNqKvRgTiQdDdFcWvEvVvQvLlGdIdPdHaPdAqGcLlKlKqKfKfSkVkTkVkLfDqVqGlDvAvYfFsSpVaPfLhDdEpDvFcRfKsYsTqAkFyTwIrPaSdIpNpNrEpTdPdGtItRiYmQtYgNgVtLdPdQqGaWhKqGvSrPcAsIvFcQvSvSv...
PIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQ...
5HLF_2_k12
0
-3.3
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s633
Q8DIQ1
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][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][Ri...
NC1=C2NCN([C@H]3C[C@H](O)[C@H](CO[P@](=O)(O)OP(=O)(O)O)O3)C2NCN1
RdGfCaTeVeWeLeTaGeLaSaGqAlGqKlTvTpVlSvMvAvLlEvEvYvLcVvCvHvGpIaPaCeYdTeLdDeGcDvNpIpRcQvGpLvNnKvNvLaGdFpSdPpEvDsRlElEvNsVlRvRvIvAlEvVvAsKlLvFrAsDvAvGpLhVhCyIyTySrFyInSsPqYdTpQvDsRvNvNvAsRvQvIsHcEvGvAvSvLhPyFyFfEyVeFyVsDdAdPdLpHvVvCsEvQvRpDcVvKpGvLvYvKvKcAvRvAvGvEvIdKaGqFrTdGpIrDhShEhYgEdKdPdEpAdPgEnLyVyLhKhTpDvSpCdDpVsNv...
RGCTVWLTGLSGAGKTTVSMALEEYLVCHGIPCYTLDGDNIRQGLNKNLGFSPEDREENVRRIAEVAKLFADAGLVCITSFISPYTQDRNNARQIHEGASLPFFEVFVDAPLHVCEQRDVKGLYKKARAGEIKGFTGIDSEYEKPEAPELVLKTDSCDVNDCVQQVVELLQERDIV
2PEZ_1_k12
1
-8.3
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702
P22734
[OH0][Branch1][C][H][CH2][CH3]
CCO
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GQLEQELAALDQQIAALKQRRAALKWQIQG
7Q1R_2_k12
0
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8019
938795
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][CH3]
COCCO
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3HBZ_2_k12
0
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174
P80025
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6YY6_1_k12
0
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s1088
P29563
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3CCW_1_k12
1
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970
P11413
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4TVM_1_k12
0
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s94
P9WPH3
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1ML3_1_k12
1
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753
Q9ESU6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LRLSEALKACSNILKDISSQRYRDLNHFFLKPVDVVALGLHDYYDVVKKAMDLSTIKTKLESGQYHTKYDFADDVRLMFNNCYKYNGEDSEVARVGKQLQAIFDENFAKVPDDES
7AMC_2_k12
0
-2.4
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174
P9WNX1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6FGE_3_k12
0
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174
P19550
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6UXK_1_k12
0
-3.2
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174
Q9I5Y1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7MSU_1_k12
0
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176
P31947
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5TGX_2_k12
0
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s579
P49008
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8A2H_1_k12
1
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8117
P05311
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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753
P21890
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2VZL_3_k12
0
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439654
B2UTR8
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COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3CN1CC2
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CYLSETANLGKLICIPMALRAAMELNVFQLISKFGTDAKVSASEIASKMPNAKNNPEAAMYLDRILRLLGASSILSVSTEKLYGLTNSSCCLVPRQEDGVSLVEELLFTSDKVVVDSFFKLKCVVEEKDSVPFEVAHGAKIFEYAATEPRMNQVFNDGMAVFSIVVFEAVFRVYDGFLDMKELLDVGGGIGTSVSKIVAKYPLIRGVNFDLPHVISVAPQYPGVEHVAGDMFEEVPKGQNMLLKWVLHDWGDERCVKLLKNCWNSLPVGGKVLIIEFVLPNELGNNAESFNALIPDLLLMALNPGGKERTISEYDDLGKA...
6I6K_1_k12
1
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s825
O05581
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NC1=C2NCN([C@@H]3O[C@@H]4CO[P@@](=O)(O)O[C@H]4[C@H]3O)C2NCN1
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4AVB_1_k12
1
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3776
P29473
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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1W2M_1_k12
0
-3.6
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174
P12497
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4AHV_2_k12
0
-1.9
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s677
Q7YR43
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][C@@H1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H]2NCN1
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4KAL_3_k12
1
-8.1
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439276
P00519
[CH2][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H]
O=P(O)(O)OC[C@@H](O)CO
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3W00_1_k12
2
-6.2
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s848
P51570
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7LZY_2_k12
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8003
Q9HD34
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH3]
CCCCC
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MGAVFIFVGALTVLFGAIAYGEVTAAAATGDAAAVQEAAVSAILGLIILLGINLGLVAATLGG
5JJF_1_k12
0
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444205
P24627
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2NUV_1_k12
0
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753
Q9A1S2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6BBT_1_k12
0
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s804
O54781
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CC(C)[C@H](CO)NC1NC(Nc2ccc(C(=O)O)c(Cl)c2)=C2NCN(C(C)C)C2N1
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2X7G_1_k12
1
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s221
Q9P8P3
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NC1=C2NCN([C@@H]3O[C@@H](COP(O)O)[C@@H](O)[C@H]3O)C2NCN1
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6NMM_2_k12
2
-6.3
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90263
P9WMC1
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCO
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4XBE_1_k12
0
-3.1
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