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
62551
P54937
[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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4NLW_2_k12
0
-3.4
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679
Q6P988
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7BNL_2_k12
0
-2.5
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s660
Q4FRH9
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NC(=O)C1=CC=CN([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
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LQSLAILGATGSIGDSTLAIIRQHPNRYRIHALTGFSRVDKLLALAMEFHPVKICTSPDNYAQLSQKVTDAGLDTIILSGDEGLIEIASDEAVDTVVAAIVGAAGLSSTLAAAGAGKRILLANKESLVMAGDLVIKTAKKHGATILPIDSEHNAIYQCLPAAIQADNTAIHHTSYGIKKLWLTASGGSFLDKSIKQMQNASVKEAVNHPNWSMGQKISIDSATMMNKGLELIEACHLFDLKEHQIQVVIHPNSVVHSLVEYVDGSFLAQLGTPDMKTPIAHALAYPERIKSGVMPLDLYQLGSLKFLAPDLDKFACLKLA...
4ZQH_3_k12
1
-11.6
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444865
Q96PN6
[CH0][Branch1][Ring1][OH0][H][=CH1][CH0][=CH1][CH1][=CH0][CH0][=Branch1][Branch2][=CH0][Ring1][=Branch1][CH1][=CH1][Ring1][N][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][#Branch2][CH2][CH2][CH0][Ring1][=Branch1][=OH0]
C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O
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3OV4_1_k12
1
-9.9
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174
P42330
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3R8G_2_k12
0
-3
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753
P11597
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
3O9B_2_k12
0
-2.7
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4C7H_3_k12
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753
Q3YYB6
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2QNN_2_k12
0
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444205
P19549
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4DVW_2_k12
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24885981
C5C246
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3S28_4_k12
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174
O24243
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8JM8_2_k12
0
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439709
Q9HVS4
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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8CH3_2_k12
2
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8117
Q8PVT6
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4RFU_2_k12
0
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s105
P97438
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4PD7_1_k12
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8117
Q62296
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4LN0_2_k12
0
-3.2
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90655273
U5T8W0
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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NLDIIGKRIEKIKQEHETSWHYDQDHPYKTWAYHGSYETKQTASSMVNGVVRLLTKPWDIIPMVTQMAMTFKEKVDTRTQEPKEGTKKLMKITAEWLWKELGKKKTPRMCTREEFTRKVRSNAALGAIFNKWKSAREAVEDSGFWELVDKERNLHLEGKCETCVYNMMSRAIWYMWLGARFLEFEALGFLNEDHWFSRENSLSGVEGEGLHKLGYILRDVSKKEGGAMYADDTAGWDTRITLEDLKNEEMVTNHMEGEHKKLAEAIFKLTYQNKVVRVQRPTTVMDIISRRDQRGSGQVVTYGLNTFTNMEAQLIRQMEG...
7HKO_4_k12
0
-3.6
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444655
Q498M4
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
PdVqKfPwNdYwAdLfKdFdTkLaAdGdHdTqKfAfVkSqSeVwKeFaSqPlNvGqEqWwLiAwStSfSwAqDsKqLkIiKwIiWaGgArYpDrGrKhFtEdKdTiIaShGdHdKpLgGgIwSrDdVkAeWaSaSnDvSrNqLwLmVwStAwSfDqDvKqTwLiKfIiWaDrVvSvSvGsKdCtLpKdTiLaKhGdHgSpNgYgVwFhCeCkNyFaNaPnQnSrNqLwImVwStGwSfFqDsEqSwViRwIiWaDgVpKvTpGsKyCtLdKdTiLaPnAhHgSdDgPgVkSqAyVwHeFaNfRnDhGrSqLwIiVwStSf...
PVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
8E9F_1_k12
2
-6
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13023332
P07550
[CH1][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][CH0][=CH0][Branch2][Ring1][C][OH0][CH2][C@H1][Branch1][O][CH2][NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH3][OH0][H][CH1][=CH1][CH1][=CH0][Ring1][P][NH0][Ring2][Ring1][=Branch1][H]
CC(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12
DdEvVvWvVlVvGvMlGvIvVvMlSvLvIlVlLcAlIlVlFvGlNlVvLlVlIlTvAlIcAvKvFdEpRvLnQdTdVlTlNsYvFlIvTnSqLlAsCvAlDlLnVcMlGsLpAqVaVsPvFqGvAsAvHcIvLsTvKvTwWhTpFpGfNlFvWsClElFvWsTqSlIsDvVqLlCsVlTlAlSnIlElTsLlClVvIsAlVlDqRlYlFcAqIqTpSdPpFpKhYpQhSgLpLdTdKdNvKvAsRvVvIvIsLvMvVsWsIvVvSsGsLvTlSrFvLvPcIsQvMvHvWvYfRqAdTdHdQpEvAsIvNvCqYnAvEdEt...
DEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILTKTWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQKIDKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCL
4GBR_1_k12
1
-9.8
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753
P28720
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRWE
2X4N_1_k12
0
-2.8
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174
Q5SLS1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
PdGeIeAeIeIfGaAqQaWfGfDpElGpKcGaKlVvVlDvVvLqAlRlEqAaDaYeVeIeReYfQaGeGeAqNlAfGwHdTwVyVaAdEpGrKdViFdKtLdNrLhLwPgSvGnVqIvHrPaHnAyVaNtVeLhGwDlGhMyVaIyDaPlFvRvFvQlEvEsVcEvGvLqRvKvEvGpFtDdPhKhIyLaVySeEqRnAhHfLyVqLdPqHlHlKlHvVvEcSpRpHpNvFqVlGfTgTpGsRrGsIqGqPvAqYvSvDcRvAvRvRvVlGtIdRgAlGnDqLlLvDdEvAvTsLlRlEvRsVlRvRvLcLcAvEvKcPv...
PGIAIIGAQWGDEGKGKVVDVLAREADYVIRYQGGANAGHTVVAEGKVFKLNLLPSGVIHPHAVNVLGDGMVIDPFRFQEEVEGLRKEGFDPKILVSERAHLVLPHHKHVESRHNFVGTTGRGIGPAYSDRARRVGIRAGDLLDEATLRERVRRLLAEKPNSTREAGWDTEEKALADLHRMREILSPYIADTGSLLREAWRKGKRLLFEGAQATLLDLNYGTYPYVTSSHPTVGGILVGTGLSHKAITKVYGVAKAYTTRVGEGPFPTELQGELAHHLREKGGEYGTTTGRPRRVGWLDLVALRYACEVNGFDGLVLTKL...
6JRQ_2_k12
0
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4369116
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5RWD_2_k12
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Q65900
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4NDZ_3_k12
2
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753
P0C0Y7
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2HYK_1_k12
0
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132010322
Q54S83
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CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
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6E6J_1_k12
1
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s372
P06276
[C@H1][Branch1][=Branch2][NH0][Branch1][C][CH3][CH2][CH2][CH2][CH3][Branch1][P][CH2][NH0][Branch1][C][CH3][CH2][CH2][C@H1][CH2][CH2][CH2][CH2][CH2][CH2][Ring1][#Branch1][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CCCCN(C)[C@H](Cc1c[nH]c2ccccc12)CN(C)CCC1CCCCCC1
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6QAE_3_k12
1
-9.4
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753
P31947
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6Y7T_2_k12
0
-3.1
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s596
P10533
[CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH0][Branch2][Ring1][=Branch2][NH0][Branch1][P][CH2][CH0][=CH1][SH0][CH1][Branch1][=Branch1][C@@H1][CH2][CH2][Ring1][Ring1][NH0][Ring1][Branch2][H][CH2][NH0][Ring1][#C][H][NH0][Ring2][Ring1][O][H]
NC1NC2=C(NCN2CC2=CSC(C3CC3)N2)C(N)N1
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5SPG_1_k12
2
-6.9
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s59
P29991
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2P3L_4_k12
1
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s665
Q9KIG4
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4W9J_1_k12
1
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753
Q9H1K1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DYIPEPMDLSLVDLPESLIQLSERIAENVHEVWAKAAIDEGWTYGEKRDDIHKKHPCLVPYDELPEEEKEYDRNTAMNTIKMVKKLGFRIEKED
4N05_1_k12
0
-2.6
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753
P56109
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
5LIF_2_k12
0
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6027
P49424
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][=C]
O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O
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3VSV_1_k12
0
-4.8
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55285256
Q9YGA6
[C@H1][Branch1][Ring1][OH0][H][Branch1][Branch1][CH2][CH2][CH2][CH3][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0]
CCCC[C@H](O)C(N)=O
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4R9K_1_k12
0
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753
A0LU48
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7NIT_1_k12
0
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439963
Q6DHI5
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH1][=OH0]
O=CCCCC(=O)O
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4UTR_4_k12
0
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174
Q8N6T7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4CPB_4_k12
0
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174
Q96LA8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTFVQCFSRYPDHMKRHDFFKSAMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYNSGNVYIMADKQKNGIKVNFKIRHNIEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSCQSALSKDPNEKRDHMVLLEFVTAAGI
1JBZ_1_k12
0
-2.8
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311
P11838
[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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5IK7_3_k12
0
-4.7
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s539
O60674
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N[C@H]1NC(Nc2ccccc2)NN1[C@H]1C=C(Nc2ccccc2)NCN1
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4YTC_1_k12
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124886
P09147
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5F05_2_k12
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428746
Q08210
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1ARZ_1_k12
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13846039
Q97ZE7
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6HK0_1_k12
2
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8019
O75385
[CH2][Branch1][Ring2][CH2][OH0][CH3][OH0][H]
COCCO
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2QTD_1_k12
0
-1.9
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753
P26836
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3VOM_1_k12
0
-3.2
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8019
819410
[CH2][Branch1][Ring1][OH0][CH3][CH2][OH0][H]
COCCO
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6I3Q_3_k12
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753
P39131
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
3MFJ_2_k12
0
-2.9
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174
A0A0N8YGA2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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AMDLTILHDCFDALQRAPTAEAAFPPIAAAAAALGFRYCVYGLRRTRPDMQIVGNHPREWEHRYVKFGYVTIDPIIKRVASQPRPVVWNAFDEPGDTAFWHDAACFGMRYGWSHGGYDRAGNLGVLTLVRDTTPLDADEISRLRAPCASLSHAAHAYLMPRLAD
5L10_2_k12
0
-2.8
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439352
P0C0Y9
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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4ZD4_3_k12
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3JQF_5_k12
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s258
A0A068ACU9
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3EMD_1_k12
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s70
Q3HVN1
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MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPF
1AFS_2_k12
1
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447315
Q8BHN3
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5H9O_7_k12
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
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5QI4_2_k12
0
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s421
O26359
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7WML_1_k12
1
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753
Q6VVX0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4NH7_1_k12
0
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444205
G3XAP7
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3WCW_1_k12
0
-3.2
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s742
Q04609
[CH3][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][Branch2][CH2][N+1][=Branch2][Ring1][C][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][H][=CH0][Branch1][=N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][CH2][NH0][Ring2][Ring1][=C][H]
CC1=C(O)C(C[NH+]=C(CCC(=O)O)C(=O)O)=C(COP(=O)(O)O)CN1
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MFENITAAPADPILGLADLFRADERPGKINLGIGVYKDETGKTPVLTSVKKAEQYLLENETTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRANYSNPPAHGASVVATILSNDALRAIWEQELTDMRQRIQR...
5VWR_2_k12
1
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174
P50097
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2GTY_1_k12
0
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5288834
P02766
[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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DISKLISRGTFDQMLKHRNDGACPAKGFYTYDAFIAAAKAFPGFGTTGDDATRKREIAAFLGQTSHETTGGWASAPDGPYSWGYCFLREKNPSSSYCSPSPTYPCAAGKQYYGRGPIQLSWNYNYGQCGKAIGVDLLNNPDLVATDPVISFKTALWFWMTPQSPKPSCHNVITGIWKPSAADQSAGRVAGYGATTNIINGGLECGQGWKAQVEDRIGFYKRYCDIFKVGYGNNLDCYNQRPFGDISKLISRGTFDQMLKHRNDGACPAKGFYTYDAFIAAAKAFPGFGTTGDDATRKREIAAFLGQTSHETTGGWASAPD...
7V91_2_k12
0
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444205
Q07599
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][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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1LYA_2_k12
0
-3.7
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444205
O95069
[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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TINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPHEISQRTTIVIQKQTFISQHSCVNSTELDELIQQIVAAINAGIIPLGNTSNQISHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFIKWNVSQTKIRIISTIIFILFGCVLFVALPGWSALDAIYFVVITLTTIGFGDYVAGGSDIKPVVWFWILVGLAYFAAVLSMIGDWLRVISAENLYFMKWKTVSTIFLVVVLYLIIGATVFKALEQPHEISQRTTIVIQKQTFISQHSCVNSTELDELIQQI...
4TWK_2_k12
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A0A2U7QU15
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6JDZ_3_k12
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s740
P08191
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5RX3_2_k12
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68068773
P27487
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1N1M_6_k12
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444205
Q54528
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4KU1_3_k12
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141486286
Q02127
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7XQE_1_k12
1
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6255
P08183
[OH0][Branch2][Ring1][Branch2][C@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][OH0][C@@H1][Ring1][N][CH2][OH0][H][C@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][=N][OH0][H]
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
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TGVTARRIFALAWSSSATMIVIGFIASILEGATLPAFAIVFGRMFQVFTKSKSQIEGETWKYSVGFVGIGVFEFIVAGSRTALFGIASERLARDLRVAAFSNLVEQDVTYFDRRKAGELGGKLNNDVQVIQYSFSKLGAVLFNLAQCVVGIIVAFIFAPALTGVLIALSPLVVLAVVVQMIEMSGNTKRSSEAYASAGSVAAEVFSNIRTTKAFEAERYETQRYGSKLDPLYRLGRRRYISDGLFFGLSMLVIFCVYALALWWGGQLIARGSLNLGNLLTAFFSAILGFMGVGQAAQVWPDVTRGLGAGGELFAMIDRVP...
3WMF_1_k12
0
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446996
P24941
[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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6R35_1_k12
2
-5.1
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134491220
Q9UIF8
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CC(C)(O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
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MASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSKILHRLLQE
7KQJ_1_k12
1
-12.6
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5288834
P22303
[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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8E0E_2_k12
0
-3.4
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753
P29474
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2XCE_1_k12
0
-4.7
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679
G2Q1N4
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7OFD_1_k12
0
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15906
O59952
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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1T8A_2_k12
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176
P02886
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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2JE4_1_k12
0
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s52
P05164
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OS(O)(O)CC[NH+]1CCOCC1
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7PZT_1_k12
0
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679
P00720
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVfElGlCqMwVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSlEvDcMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQqArGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GBV_1_k12
0
-2
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736104
A0A0E4AFG7
[NH0][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][C][H][C@@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H]
C[C@H](NC(=O)OCc1ccccc1)C(=O)O
SdTqLvEvIvAlGvLlVqRlKqNfLkVwQwFkGwVkGdEaKvNvGgSdVtRdWtVaMaNiAwLgGaVaKfDfDqWkLiLkVaPqSqHlAsYaKdFvEdKpDpYsEqMnMiEkFmYwFtNgRrGpGnTdYiYdSiIdSrAsGvNpVkVdIwQfSdLlDdVpGdFdQaDrViViLmMiKgVdPpTrIdPdKtFgRdDhIpTlQvHlFaIaKaKpGvDcVpPvRvAlLaNqRaLkAkTwLfVfTfTdVqNnGsThPtMdLtIwSiEwGgPgLkKdMwEdEqKkAdTwYdVwHdKqKdNpDvGrTdTiVdDiLdTiVhDgQiAk...
STLEIAGLVRKNLVQFGVGEKNGSVRWVMNALGVKDDWLLVPSHAYKFEKDYEMMEFYFNRGGTYYSISAGNVVIQSLDVGFQDVVLMKVPTIPKFRDITQHFIKKGDVPRALNRLATLVTTVNGTPMLISEGPLKMEEKATYVHKKNDGTTVDLTVDQAWRGKGEGLPGMCGGALVSSNQSIQNAILGIHVAGGNSILVAKLVTQEMFQNI
2CXV_1_k12
0
-4.6
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62551
P0DTC2
[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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MEKTELIQKAKLAEQAERYDDMATCMKAVTEQGAELSNEERNLLSVAYKNVVGGRRSAWRVISSIEQKTDTSDKKLQLIKDYREKVESELRSICTTVLELLDKYLIANATNPESKVFYLKMKGDYFRYLAEVACGDDRKQTIDNSQGAYQEAFDISKKEMQPTHPIRLGLALNFSVFYYEILNNPELACTLAKTAFDEAIAELDTLNEDSYKDSTLIMQLLRDNLTLWTSMEKTELIQKAKLAEQAERYDDMATCMKAVTEQGAELSNEERNLLSVAYKNVVGGRRSAWRVISSIEQKTDTSDKKLQLIKDYREKVESEL...
6BCY_2_k12
0
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444205
P80276
[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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GPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCAPESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNFSIQVRQVEDGNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSYKTEFDFSDYVKWKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGARPDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKFASKPASEFVKILDTFEKLKDLFTELQKKIRSKVELEVRDLPEELSLSFNATCLNNEVIPGL...
6BXF_1_k12
0
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12374
P41595
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][OH0][H]
OCCCCCCO
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2NY0_2_k12
0
-3.3
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753
P0C0Y9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PPTPHLDAIERSLRDTSPGLEGSVWQRTDGNRLDAPDGDPAGWLLQTPGCWGDAGCKDRAGTRRLLDKMTRNIADARHTVDISSLAPFPNGGFEDAVVDGLKASVAAGHSPRVRILVGAAPIYHLNVVPSRYRDELIGKLGAAAGKVTLNVASMTTSKTSLSWNHSKLLVVDGKTAITGGINTNKDDYLDTAHPVSDVDMALSGPAARSAGKYLDTLWDWTCRNASDPAKVWLATSNGASCMPSMEQDEAGSAPAEPTGDVPVIAVGGLGVGIKESDPSSGYHPDLPTAPDTKCTVGLHDNTNADRDYDTVNPEENALRS...
7JRV_1_k12
0
-4.4
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174
P04181
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PLDEHCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYKYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKGDARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANA
3VNT_2_k12
0
-2.6
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s633
Q13131
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
GdSaVdKdIdGpHqYwIgLwGdDdTfLpGaVaGdTpFqGgKtVwKtVwGtKaHhEpLpTpGrHaKiVwAiVkKtIkLgNfRpQvKsIcRvSvLvDpVcVvGvKvIvRvRvEvIcQvNvLqKqLpFdRdHfPdHqIeIkKhLfYdQdVwIdSdTdPpSgDiIiFiMtVtMiEhYdVaSdGqGaEfLqFlDvYvIcCvKvNpGnRaLdDaElKvElSlRlRvLaFlQlQqIvLvSlGvVlDlYsCcHvRlHqMqVkVaHqRqDaLdKdPrEnNqVwLgLqDhApHvMgNhAtKyIgAdDdFsGvLvSmNdMgMaSdDpGpEd...
GSVKIGHYILGDTLGVGTFGKVKVGKHELTGHKVAVKILNRQKIRSLDVVGKIRREIQNLKLFRHPHIIKLYQVISTPSDIFMVMEYVSGGELFDYICKNGRLDEKESRRLFQQILSGVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSSGVILYALLCGTLPFDDDHVPTLFKKICDGIFYTPQYLNPSVISLLKHMLQVDPMKRATIKDIREHEWFKQDLPKYLFPEDPSYSSTMIDDEALKEVLYNRNHQDPLAVAYHLIIDNRRIMNEAKDFYL...
6C9H_1_k12
1
-8.7
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445395
P77258
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6E2A_1_k12
1
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445184
P83793
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5XBM_2_k12
0
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s670
A8AWU7
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2RJ4_1_k12
2
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8200
Q9HB97
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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2VZG_2_k12
0
-2.3
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s901
P19793
[CH1][Branch2][Ring1][=C][NH0][Branch2][Ring1][=Branch2][CH0][=Branch1][C][=OH0][CH2][SH0][C@H1][NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH1][=CH0][Branch1][C][CH3][NH0][Ring1][=Branch2][H][H][NH0][Branch1][C][H][CH1][=CH0][Branch1][S][CH2][CH0][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring...
CC1=C[C@@H](C)N[C@H](SCC(=O)NC2NC=C(Cc3cccc4ccccc34)S2)N1
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ERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQS
4RMH_2_k12
1
-12.1
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1175
Q00511
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O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
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3L9G_2_k12
2
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176
P12044
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5CLH_2_k12
0
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3446
O88947
[C@@][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][Ring1][#C]
NCC1(CC(=O)O)CCCCC1
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2EJ3_3_k12
2
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753
P26827
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PRFRDLSHNCRPSEAPRVMEPKNRDRTVDPAVLEMLVKSKDDKVITAFDRFVAQQPQCKIGYEGICCRFCMAGPCRIKATDGPGSRGICGASAWTIVARNVGLMILTGAAAHCEHGNHIAHALVEMAEGKAPDYSVKDEAKLKEVCRRVGIEVEGKSVLELAQEVGEKALEDFRRLKGEGEATWLMTTINEGRKEKFRTHNVVPFGIHASISELVNQAHMGMDNDPVNLVFSAIRVALADYTGEHIATDFSDILFGTPQPVVSEANMGVLDPDQVNFVLHGHNPLLSEIIVQAAREMEGEAKAAGAKGINLVGICCTGNE...
2Z8Y_1_k12
0
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88868219
O60547
[CH0][=CH0][Branch2][Ring2][Branch1][NH0][Branch1][C][H][CH0][Branch2][Ring1][Ring2][CH1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][O][Ring1][=Branch1][=CH0][Ring1][P][NH0][Branch1][C][H][OH0][H][CH1][=CH1][CH1][=CH1][Ring2][Ring1][=Branch2]
O=C1Nc2ccccc2C1c1[nH]c2ccccc2c1NO
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2QKR_1_k12
1
-9.8
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79025
Q46851
[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][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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1Q33_1_k12
2
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s179
Q01217
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O=C(Nc1cccc([C@@H]2CN(C3NCNc4[nH]ccc43)CCN2CCO)c1)Nc1c(F)cccc1N1CCCC1
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WEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES
6NZM_2_k12
1
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7947
Q60972
[CH3][CH0][=CH1][CH0][Branch1][C][CH3][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][Branch2]
Cc1cc(C)cc(C)c1
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MADKEAAFDDAVEERVINEEYKIWKKNTPFLYDLVMTHALEWPSLTAQWLPDVTRPEGKDFSIHRLVLGTHTSDEQNHLVIASVQLPNDDAQFDASHYDSEKGEFGGFGSVSGKIEIEIKINHEGEVNRARYMPQNPCIIATKTPSSDVLVFDYTKHPSKPDPSGECNPDLRLRGHQKEGYGLSWNPNLSGHLLSASDDHTICLWDISAVPKEGKVVDAKTIFTGHTAVVEDVSWHLLHESLFGSVADDQKLMIWDTRSNNTSKPSHSVDAHTAEVNCLSFNPYSEFILATGSADKTVALWDLRNLKLKLHSFESHKDEI...
6ZRD_2_k12
0
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753
442630
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1CXQ_1_k12
0
-2.8
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753
P02211
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
VdDdNpSdRdTdRaPfRaVeGeHdIeQpFfLlNlCcLlPlLlYvWvGlLcAvRvTvGvTvLvLvDsFyEpLyTdKyDdThPqEvKvLvSlEvQcLqVvRvGpDvLgDfIkGyPkVhTfLlVlEsFcLqKlNvAqDvDfLkVaAfFaPaDwIfAfVwGwCfDqGaPfVlMlSfCkVkIkVwSfQpVdPdLlDlRvLqDaGqAwReVeAeLeGaSpRaTqSsVvRlLlAvQvLcLcLsScEvRpFsGnVhQdPhDdYyYdTyCdPhPlDdLvSvLvMrMvQvEvAtDrAmAyViLgIgGtDvAsAsLnRcAcNrMpIpDvGc...
VDNSRTRPRVGHIQFLNCLPLYWGLARTGTLLDFELTKDTPEKLSEQLVRGDLDIGPVTLVEFLKNADDLVAFPDIAVGCDGPVMSCVIVSQVPLDRLDGARVALGSRTSVRLAQLLLSERFGVQPDYYTCPPDLSLMMQEADAAVLIGDAALRANMIDGPRYGLDVHDLGALWKEWTGLPFVFAVWAARRDYAEREPVITRKVHEAFLASRNLSLEEVEKVAEQAARWEAFDEDTLAKYFTTLDFRFGAPQLEAVTEFARRVGPTTGFPADVKVELLKPLEHH
7AHR_2_k12
0
-2.9
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