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
753
A0A087WNH6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GSSHHHHMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAG...
8OPU_2_k12
0
-3.9
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s603
P24324
[C@@][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch2][Branch1][Ring1][OH0][P@][=Branch1][C][=OH0][Branch2][Ring2][=Branch2][OH0][CH2][C@H1][OH0][C@@H1][Branch2][Ring1][=Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH2][Ring1][O][C@H1][Branch1...
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2DRJ_2_k12
1
-7.8
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176
P04191
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2UVF_1_k12
0
-2.7
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8DVZ_1_k12
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439427
P27472
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4KQM_3_k12
2
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5232593
Q498M4
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
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4LZD_1_k12
0
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679
P42330
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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AQNPNCNIMIFHPTKEEFNDFDKYIAYMESQGAHRAGLAKIIPPKEWKARETYDNISEILIATPLQQVASGRAGVFTQYHKKKKAMTVGEYRHLANSKKYQTPPHQNFEDLERKYWKNRIYNSPIYGADISGSLFDENTKQWNLGHLGTIQDLLEKECGVVIEGVNTPYLYFGMWKTTFAWHTEDMDLYSINYLHLGEPKTWYVVPPEHGQRLERLARELFPGSSRGCGAFLRHKVALISPTVLKENGIPFNRITQEAGEFMVTFPYGYHAGFNHGFNCAEAINFATPRWIDYGKMASQCSCGEARVTFSMDAFVRILQP...
4D6S_3_k12
0
-2.2
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753
P14779
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8QZE_1_k12
0
-3.6
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445184
P06213
[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
GdEdVeCaPeGaMdDdIaReNaNdLcTvRvLvHcEvLcEaNqCdSaVeIyElGaHhLyQeIhLeLyMhFdKpTdRaPlEvDvFpRvDvLdSeFrPaKnLhIaMeIyTaDaYaLyLyLyFyRpVdYpGnLdEaSeLcKcDrLhFhPvNrLhTaVeIyRaGrSpRdLyFdFvNqYaArLyVeIaFyEcMhVeHrLhKqEfLyGnLnYlNrLhMqNeIyThRgGgSeVyReIhEdKqNhNeEnLyCdYlLpAvTlIaDdWcSvRrIyLyDpSdVhEvDpNyHhIhVdLnNyKvDvDvNvEvEdCdGpDdIaCdNvCaPfAfTd...
GEVCPGMDIRNNLTRLHELENCSVIEGHLQILLMFKTRPEDFRDLSFPKLIMITDYLLLFRVYGLESLKDLFPNLTVIRGSRLFFNYALVIFEMVHLKELGLYNLMNITRGSVRIEKNNELCYLATIDWSRILDSVEDNHIVLNKDDNEECGDICNCPATVINGQFVERCWTHSHCQKVCPTICKSHGCTAEGLCCHSECLGNCSQPDDPTKCVACRNFYLDGRCVETCPPPYYHFQDWRCVNFSFCQDLHHKQYVIHNNKCIPECPSGYTMNSSNLLCTPCLGPCPK
3W12_2_k12
0
-4.2
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s589
A9CEZ0
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O[C@@H]1[C@@H](CS(O)(O)O)CNC[C@H]1O
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5OHY_3_k12
2
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753
O00560
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SQSFGRVLTIVHSDCALLERDGNISLLSLPVAERWLRQAQLTPGEAPVCAQPLLIPLRLKVSAEEKSALEKAQSALAELGIDFQSDAQHVTIRAVPLPLRQQNLQILIPELIGYLAKQSVFEPGNIAQWIARNLMSEHAQWSMAQAITLLADVERLCPQLVKTPPGGLLQSVDLHPAIKALK
1X9Z_1_k12
0
-2.8
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753
P52895
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KIFNEELAVIEAAAIAYLTAFNRADIPAVIATYTDDGVLMGPGRPAAVGKDELAEVYLSVFETVGFDMAYEIKEVVQTSADWAFVRSATEGTETNKATGVVTPAAYQELFLLRKSATGSWQTARYCTSKISPMSKIFNEELAVIEAAAIAYLTAFNRADIPAVIATYTDDGVLMGPGRPAAVGKDELAEVYLSVFETVGFDMAYEIKEVVQTSADWAFVRSATEGTETNKATGVVTPAAYQELFLLRKSATGSWQTARYCTSKISP
3D9R_1_k12
0
-3
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1567
O75874
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
GdLdAeQfFeIkKeVwNeVwTaLdEdNpGrEdPiVdFtIwYiTaDgApNvGrQdVtCdQpGqDdIdTpVdTdQdAwGyTkIyTkYyLfLyNdDyQpThLvKfGaLkKaFfVpGwVkGdFfVpTcPpFpDqGlIqIfDdAdVkTdIaSdSpDsGrMgLmViQmLtVgDrLhDpKhTrPdGdTdTtKdFiQwFtVwLiSaNtTnAvNdTgLdLiVdLtSdPdDd
GLAQFIKVNVTLENGEPVFIYTDANGQVCQGDITVTQAGTITYLLNDQTLKGLKFVGVGFVTPFDGIIDAVTISSDGMLVQLVDLDKTPGTTKFQFVLSNTANTLLVLSPD
3N55_2_k12
0
-2.1
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s877
O81395
[CH0][Branch1][P][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][#Branch2][=CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][NH0][Ring2][Ring1][...
COc1ccc(-c2[nH][nH]c(=O)c2NNc2ccc(Cl)cc2)cc1OC
KdVkTdTwVdVfAwTfPfGlQeGdPdDgRdPtQdEiVwSiYwTaDpTwKdVwIpGdNqGdSpFqGgVtVkYiQwAiKaLtCvDpSpGrEaLiVwAiIkKdKkVgLwQdDdKvRvFdKdNqRpElLsQvIlMqRsKpLdDdHdCqNqIaVwRhLfRgYtFwFdYwSdSaKvKpDnEtViYiLiNiLtVtLtDhYdVfPdEaTwVqYvRvVvAlRvHvYqSlRvAvKvQhTaLdPpVlIvYlVlKlLlYqMlYlQsLlFlRlSvLlAlYqIcHvSlFvGqIkCaHqRqDeIdKdPrQrNqLwLgLaDrPpDvTqAsVhLiKh...
KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPP...
3L1S_1_k12
1
-8.4
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6852189
413089
[CH0][Branch1][P][NH0][Branch1][C][H][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH3][=Branch1][C][=OH0][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
CCC[C@H](NC(=O)CCC(=O)O)C(=O)O
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LKHFLNTQDWSRAELDALLTQAALFKRNKLGSELKGKSIALVFFNPSMRTRTSFELGAFQLGGHAVVLQPGKDAWPIEFNLGTVMDGDTVEHIAEVARVLGRYVDLIGVRAFPKFVDWSKDREDQVLKSFAKYSPVPVINMETITHPCQELAHALALQEHFGTPDLRGKKYVLTWTYHPKPLNTAVANSALTIATRMGMDVTLLCPTPDYILDERYMDWAAQNVAESGGSLQVSHDIDSAYAGADVVYAKSWGALPFFGNWEPEKPIRDQYQHFIVDERKMALTNNGVFSHCLPLRRNVKATDAVMDSPNCIAIDEAENR...
3L06_2_k12
2
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3776
P00396
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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4C7Y_1_k12
0
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174
Q93UJ2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6V3U_1_k12
0
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356
P02945
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCC
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6GA1_2_k12
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s188
Q6P988
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7ORG_1_k12
2
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s494
P9WNX1
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6VV8_1_k12
1
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679
Q92Z29
[OH0][=S@@][Branch1][C][CH3][CH3]
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5N3R_2_k12
0
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s797
Q9KGN8
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NCNC1=C(C(=O)O)NCN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
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6MGU_4_k12
1
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79025
Q12BV1
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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6B1D_2_k12
0
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118207970
Q9Y5F6
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6O98_1_k12
1
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174
P07686
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4F65_2_k12
0
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444205
Q6P988
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7BNJ_2_k12
0
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90655273
Q8X9S9
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177
Q8CM25
[CH1][=Branch1][C][=OH0][CH3]
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2FMK_1_k12
0
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s936
B4RNT1
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7NU7_1_k12
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753
P00698
[CH2][Branch1][=Branch2][CH1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
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1ZVY_1_k12
0
-3.2
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s647
O05581
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CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O
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DGIAELTGARVEDLAGMDVFQGCPAEGLVSLAASVQPLRAAAGQVLLRQGEPAVSFLLISSGSAEVSHVGDDGVAIIARALPGMIVGEIALLRDSPRSATVTTIEPLTGWTGGRGAFATMVHIPGVGERLLRTARQRLAAFVSPIPVRLADGTQLMLRPVLPGDRERTVHGHIQFSGETLYRRFMSPALMHYLSEVDYVDHFVWVVTDGSDPVADARFVRDETDPTVAEIAFTVADAYQGRGIGSFLIGALSVAARVDGVERFAARMLSDNVPMRTIMDRYGAVWQREDVGVITTMIDVPGPGELSLGREMVDQINRVAR...
4AVA_2_k12
1
-7.2
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10935
P22188
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][CH0][Ring1][#Branch1][=OH0]
O=C1C=CC(=O)N1
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7B6J_1_k12
0
-3.8
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s85
P00915
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][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][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
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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AHSRASTKVVVVGGGGTIGSSTALHLIRSGYTPSNITVLDVYKTPSLQSAGHDLNKIMGIRLRNGPDLQLSLESLDMWQNDELFKPFFHQVGMIDCSSSKEGIENLRRKYQTLLDAGIGLEKTNVWLESEDEILAKAPNFTREQVKGWKGLFCTDGGWLAAAKAINAIGIFLQDKGVKFGFGGAGTFQQPLFAADGKTCIGLETTDGTKYFADKVVLAAGAWSPTLVDLEDQCVSKAWVFAHIQLTPKEADAYKNVPVVYDGEYGFFFEPNEYGVIKVCDEFPGFSRFKLHQPYGAASPKMISVPRSHAKHPTDTYPDAS...
4RSL_1_k12
1
-13.6
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s717
P00163
[CH2][Branch2][Ring1][P][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][Ring2][OH0][Ring1][Branch2][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][O][OH0][CH3][CH2][C@H1][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][CH3][C@H1][Branch1][C][CH3][CH1][Branch1][Ring1...
CC=C(C)CCCCC(OC)[C@@H](C)[C@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C
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MAFRKSNVYLSLVNSYIIDSPQPSSINYWWNMGSLLGLCLVIQIVTGIFMAMHYSSNIELAFSSVEHIMRDVHNGYILRYLHANGASFFFMVMFMHMAKGLYYGSYRSPRVTLWNVGVIIFTLTIATAFLGYCCVYGQMSHWGATVITNLFSAIPFVGNDIVSWLWGGFSVSNPTIQRFFALHYLVPFIIAAMVIMHLMALHIHGSSNPLGITGNLDRIPMHSYFIFKDLVTVFLFMLILALFVFYSPNTLGHPDNYIPGNPLVTPASIVPEWYLLPFYAILRSIPDKLLGVITMFAAILVLLVLPFTDRSVVRGNTFKV...
1EZV_2_k12
1
-9.5
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978
Q8I5R7
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Nc1ccc(C(=O)O)cc1
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TSPRLDCAGRILTLDRPRVMGIVNVTPDSFSDGGTHTTVEAAVAHGLRLAEEGADLLDIGGESTRPGATAVPVEEELRRVIPVIERLVAQTALPLSVDTFKPEVMRAAVAAGAGMINDVQALRQPGALDAVADLRVPVVLMHMPGDAPHYDDVVAEVHRFLVERIFAAEMAGIDKRRLLIDPGFGFGKSTADNVQLLAHLPRLCELGVPVLAGLSRKRSIGELTGRELPEQRVAGSVAAHLLAAQRGALLLRVHDVAATVDALTVWQAVQAVP
6DAY_2_k12
0
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174
Q9UKK9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5QJF_1_k12
0
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679
P04587
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3NLS_4_k12
0
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174
P04058
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6H14_1_k12
0
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s251
Q47RJ6
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7MYM_2_k12
1
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444205
P15813
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171548
B4RNT1
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2EJF_1_k12
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10255
P22756
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767
O14786
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
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TLSPEQLVLTLLEAEPPNVLVSMPFTEASMMMSLTKLADKELVHMIGWAKKIPGFVELSLLDQVRLLESCWMEVLMVGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLAESSRKLTHLLNAVTDALVWVIAKSGISSQQQSVRLANLLMLLSHVRHISNKGMEHLLSMKCKNVVPVYDLLLEMLNAH
2J7X_1_k12
0
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6503
O60674
[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
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VREEIESLVQDSLMEMVKGVKNTIESDLASKKGLAQSTTEILQLDPTNKAFAKSVLESPNLKGSFLAIGLGYESDATVVENDDGWEPNADYDPRKRPWYVDAKRERKLVVTEPYVDISTKKIIISIGTPVYQQSNFVGAMFYDVELTQLAQLVNSVNLFDAGYLFITTKDGVTIAHPNAENNGEKFSQFLPNVDLKEGTQRIELDGKYYLVKFAQVPSESWYIGAVVDESIAFAMVD
6IOS_1_k12
0
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s17
Q40280
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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6SJJ_4_k12
0
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s615
P18031
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CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
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7UUL_2_k12
2
-5.5
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5152277
P0AG33
[NH0][Branch1][C][CH3][CH1][=CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#C][Ring1][=Branch1]
CNC(=O)c1cn(C)c2ccccc12
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PTHLSVDTKFKTEGLCVDIPGIPKDMTYRRLISMMGFKMNYQVNGYPNMFITREEAIRHVRAWIGFDVEGCHGTNLPLQLGFSTGVNLVAVPTPLMYKGLPWNVVRIKIVQMLSDTLKNLSDRVVFVLWAHGFELTSMKYFVKIGPERTCCLCDRRATCFSTASDTYACWHHSIGFDYVYNPFMIDVQQWGFTGNLQSNHDLYCQVHGNAHVASCDAIMTRCLAVHECFVKRVDWTIEYPIIGDELKINAACRKVQHMVVKAALLADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCSDKAYKIEELFYSYATHSDKF...
5SL2_1_k12
2
-5.5
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753
Q1XA76
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5ODK_1_k12
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s594
Q95460
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CCC=Cc1c(CC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O
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6PUK_3_k12
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174
P79800
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7T1I_2_k12
0
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174
P00396
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3PMX_1_k12
0
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s105
Q8X9S9
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[NH3+][C@H]1CC[C@H](COC(=O)N[C@H]2CCC(=O)NC2=O)CC1
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6R1W_1_k12
1
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69687
Q04771
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CC(=O)c1c(O)cccc1O
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7NM0_2_k12
0
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444205
P21836
[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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EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQV...
7QB4_3_k12
0
-4.5
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62551
A0A493R6X0
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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7P8Y_3_k12
2
-5.6
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6503
P09681
[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
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SETYDFLFKFLVIGNAGTGKSCLLHQFIEKKFKDDSNHTIGVEFGSKIINVGGKYVKLQIWDTAGQERFRSVTRSYYRGAAGALLVYDITSRETYNALTNWLTDARMLASQNIVIILCGNKKDLDADREVTFLEASRFAQENELMFLETSALTGENVEEAFVQCARKILNKIESGEETYDFLFKFLVIGNAGTGKSCLLHQFIEKKFKDDSNHTIGVEFGSKIINVGGKYVKLQIWDTAGQERFRSVTRSYYRGAAGALLVYDITSRETYNALTNWLTDARMLASQNIVIILCGNKKDLDADREVTFLEASRFAQENELM...
2BME_1_k12
0
-3
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54294271
P52679
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO
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GAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIAIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFAAARRQLERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRSHVADLEDNWETLNDNLKVIEKAD...
5OM4_2_k12
0
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444205
O33840
[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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4X6C_1_k12
2
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s716
P47811
[OH0][=S@@][=Branch1][C][=OH0][Branch1][S][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=Branch2][NH0][Branch1][C][H][C@H1][CH1][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H]
Nc1ccc(S(=O)(=O)N[C@H]2C=CC=CN2)cc1
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5R9P_2_k12
2
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s640
P46422
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O=C1c2ccccc2NCN1C[C@@H](O)C[C@H]1NCCC[C@H]1O
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5XIJ_1_k12
1
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s1011
Q5R9Y6
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NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCN[C@H]54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)CCC1
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AKLLITGGCGFLGSNLASFALSQGIDLIVFDNLSRKGATDNLHWLSSLGNFEFVHGDIRNKNDVTRLITKYMPDSCFHLAGQVAMTTSIDNPCMDFEINVGGTLNLLEAVRQYNSNCNIIYSSTNKVYGDLEQYKYNETETRYTCVDKPNGYDESTQLDFHSPYGCSKGAADQYMLDYARIFGLNTVVFRHSSMYGGRQFATYDQGWVGWFCQKAVEIKNGINKPFTISGNGKQVRDVLHAEDMISLYFTALANVSKIRGNAFNIGGTIVNSLSLLELFKLLEDYCNIDMRFTNLPVRESDQRVFVADIKKITNAIDWSP...
1ORR_1_k12
1
-12.5
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s864
F8WCM5
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3TUV_1_k12
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s739
Q32S26
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NC1NC(=O)C2=C(N1)N(COCCO)CN2
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7VRH_1_k12
2
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5232593
P17164
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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8P1S_4_k12
0
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5PW2_1_k12
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753
Q8IBS5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4BJB_1_k12
0
-2.8
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5281343
P28482
[CH1][=CH1][OH0][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][#Branch2][CH0][Ring1][=C][=OH0]
O=c1ccoc2cc(O)cc(O)c12
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5WP1_1_k12
2
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753
P02911
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6ML0_2_k12
0
-2.7
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s172
O32003
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3SLB_1_k12
1
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753
965135
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8B2Q_1_k12
0
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s674
P49587
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O=S(=O)(NCC1C=CC=CN1)c1ccc(Br)c2ccccc12
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3NS2_1_k12
1
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174
O31822
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8B31_1_k12
0
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5288834
P9WN93
[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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8CTT_1_k12
0
-2.7
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753
Q9BQ90
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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9D1I_2_k12
0
-3.2
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445184
Q9F663
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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7156966
P0C0Y8
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CCCC[C@H](O)[C@H](O)CO
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2UX4_2_k12
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444205
A3KN33
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s583
P77258
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174
P30376
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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174
P50053
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6FBE_2_k12
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5288834
P19909
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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3TY9_1_k12
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3UP8_1_k12
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8058
P31645
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
CCCCCC
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GSQGERETWGKKVDFLLSVIGYAVDLGNVWRFPYICAQNGGGAFLLPYTIMAIFGGIPLFYMELALGQYHRNGCISIWRKICPIFKGIGYAICIIAFYIASYYNTIMAWALYYLISSFTDQLPWTSCKNSWNTGNCTNYFSEDNITWTLHSTSPAEEFYTRHVLQIHRSKGLQDLGGISWQLALCIMLIFTVIYFSIWKGVKTSGKVVWVTATFPYIALSVLLVRGATLPGAWRGVLFYLKPNWQKLLETGVWIDAAAQIFFSLGPGFGVLLAFASYNKFNNNCYQDALVTSVVNCMTSFVSGFVIFTVLGYMAEMRNED...
5I71_5_k12
0
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5288834
Q8GXU8
[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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SEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDD...
4UJ9_1_k12
0
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311
Q59961
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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3WI5_1_k12
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4CTW_2_k12
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753
O95180
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3Q2U_1_k12
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s216
P00489
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CC1=C(O)[C@@H](C)NC=C1COP(=O)(O)O
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1GPY_1_k12
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445184
P0A3G3
[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
IdVdMdPdDvGrVdTpGlKqVfPfSaLaGaWaNeSaWpNlAaYqHnCqDnIaDaElSvKlFqLvSlArAlEvLcIcVvSvSlGcLvLvDvAlGpYhNaYeVrNeIyDeDpCnWqSfMdKlDpGdRdVdDvGlHhItAhPgNpAcTvRrFvPvDpGgIlDlGvLsAqKvKvVsHvAvLsGvLhKaLyGeIyYeSfTeAlGaTqAaTgCpAvGrYgPgAhSdLnGvYnElDqVvDhAlAqDvFcAvDvWsGrVhDaYeLyKeYyDaNyCpNhVhPdSdDvWlQdDwEqYaVkAeCqNqPlDqFpVfKdTdGdPfNqGsThCd...
IVMPDGVTGKVPSLGWNSWNAYHCDIDESKFLSAAELIVSSGLLDAGYNYVNIDDCWSMKDGRVDGHIAPNATRFPDGIDGLAKKVHALGLKLGIYSTAGTATCAGYPASLGYEDVDAADFADWGVDYLKYDNCNVPSDWQDEYVACNPDFVKTGPNGTCTTALDPTLAPPGYDWSTSKSAERFGAMRNALAKQSHEIVLSMCIWGQADVFSWGNSTGISWRMSDDISPNWGSVTRILNLNSFKLNSVDFWGHNDADMLEVGNGNLTAAETRTHFALWAAMKSPLLIGTDLAQLSQNNINLLKNKHLLAFNQDSVYGQPA...
1SZN_1_k12
0
-4.5
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444863
P00597
[C@@H1][Branch1][Ring1][OH0][H][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][#C]
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
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LPVVWAQEGAPVHLPCSLKSPNFLRRGGVIWQHQPDYTVLSVAPGGLRSGRQPLHPHVQLEERGLQRGDFSLWLRPALRTDAGEYHATVRLPNRALSCSLRLRVGQASMIASPSGVLKLSDWVLLNCSFSRPDRPVSVHWFQGQNRVPVYNSPRHFLAETFLLLPQVSPLDSGTWGCVLTYRDGFNVSITYNLKVLPLTVYAAEGSRVELPCHLPPGVGTPSLLIAKWTPPGGGPELPVAGKSGNFTLHLEAVGLAQAGTYTCSIHLQGQQLNATVTLAVITVTPKSFGLPGSRGKLLCEVTPASGKERFVWRPLNNLSR...
8DGG_2_k12
0
-3.5
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445395
P20932
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH1][CH0][Bran...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
NdLpFqNfVlEvDvYlRlKvLlAlQcKvRqLaPdKvMlVvYnDcYvLqEpGfGfAfEdDpElYlGqVlKvHlNlRqDvVvFlQvQqWkRdFfKdPfKdRpLpVfDpVqSpRfRfSaLqQwAaEdVaLlGhKrRiQwSrMhPqLeLeIaGdPeTdGaLpNlGcAsLlWpPnKvGqDqLlAlLlAqRvAlAcTqKvArGgIhPeFyVeLySeTlArShNqMdSdIlEqDvLsAlRvQvChDvGgDaLyWeFyQeLdYfVaIlHdRvEvIlArQlGvMnVlLvKvAnLvHvTsGhYhTfTeLyVeLyTeTdDqVpAqVdNfGg...
NLFNVEDYRKLAQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPPFLTLKNFEGIDLGKMDKANLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVD...
1P4C_1_k12
1
-11.3
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s463
C7C422
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6FA2_1_k12
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s7
Q2G1Q2
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3N1T_1_k12
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