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
D3DFG8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GEIQWVKPNKETGRLNINGPTRTKLEPSVFHDVFEGNKEPAVLHSKDPRLEVDFEQALFSKYVGNTLYEPDEYIKEAALHYANQLKQLDIDTSQMSMEEACYGTENLEAIDLHTSAGYPYSALGIKKRDILDSTTRDVSKMKFYMDKYGLDLPYSTYVKDELRSIDKIKKGKSRLIEASSLNDSVYLRMTFGHLYETFHANPGTVTGSAVGCNPDTFWSKLPILLPGSLFAFDYSGYDASLSPVWFRALELVLREIGYSEEAVSLVEGINHTHHVYRNKTYCVLGGMPSGCSGTSIFNSMINNIIIRALLIKTFKGIDLD...
5F8M_1_k12
0
-3.1
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s629
P43235
[NH0][Branch1][=C][CH0][=Branch1][C][=OH0][OH0][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][Branch1][C][H][NH0][Branch1][C][CH3][CH2][NH0][Branch1][C][H][H]
CN(CN)NC(=O)OC(C)(C)C
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1YK8_1_k12
0
-4.7
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439353
Q4WW81
[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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4AH4_2_k12
0
-4.6
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s649
P19549
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4M82_3_k12
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92332561
P00782
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3H4T_1_k12
1
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311
P64529
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3OEI_1_k12
0
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15906
O94197
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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3HH6_1_k12
0
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16122526
P0A2K1
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O=P(O)(O)OCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
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7LV5_3_k12
1
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174
Q9MA74
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SEVLITGLRTRAVNVPLAYPVHTAVGTVGTAPLVLIDLATSAGVVGHSYLFAYTPVALKSLKQLLDDMAAMIVNEPLAPVSLEAMLAKRFCLAGYTGLIRMAAAGIDMAAWDALGKVHETPLVKLLGANARPVQAYDSHSLDGVKLATERAVTAAELGFRAVKTKIGYPALDQDLAVVRSIRQAVGDDFGIMVDYNQSLDVPAAIKRSQALQQEGVTWIEEPTLQHDYEGHQRIQSKLNVPVQMGENWLGPEEMFKALSIGACRLAMPDAMKIGGVTGWIRASALAQQFGIPMSSHLFQEISAHLLAATPTAHWLERLDL...
7MQX_1_k12
0
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439709
P0A094
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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1MJT_4_k12
0
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174
Q97P32
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7V8W_2_k12
0
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70931
Q9CKB0
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOC
MdKdNdLpKfGaIeFeSeAaLqLaVfSaFdNaApDqGqSaIgNdElKqGlLsRlQlIlVlRcYcNcIvDpKpMlKvVgDqGeLyYeVyGqGdSvTlGnEvNnFqMvLdSdTlEvErKsKlEvIrFlRlIsAsKcDvEnAcKpDvEsIhAaLyIeAyQeVqGaSeVlNdLlQvEsAsIlEvLvGlKqYsAsTvEvLsGpYhDqSaLySeAyVeTqPrFaYpYdKpFdSdFlPvEvIsKlHvYsYvDvSvIsIcEvAsTrGvNgYaMyIaVyYeSdIdPcFvLpTgGvVdNdIaGaVqEvQsFvGvEvLsYvKvNpPvKsVh...
MKNLKGIFSALLVSFNADGSINEKGLRQIVRYNIDKMKVDGLYVGGSTGENFMLSTEEKKEIFRIAKDEAKDEIALIAQVGSVNLQEAIELGKYATELGYDSLSAVTPFYYKFSFPEIKHYYDSIIEATGNYMIVYSIPFLTGVNIGVEQFGELYKNPKVLGVAFTAGDFYLLERLKKAYPNHLIWAGFDEMMLPAASLGVDGAIGSTFNVNGVRARQIFELTQAGKLKEALEIQHVTNDLIEGILANGLYLTIKELLKLDGVEAGYCREPMTKELSSEKVAFAKELKAKYLS
4IME_1_k12
0
-3.4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
O81395
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdNdRpKvVlAlLvElAvVqRvVlTfEvLlAlAlLlAqSlWlSlQqMaGqRqGlDdKlIvAsAsDqQvAlAlVqDqAsMnRqKvAsLqNqEaVaDaIeDfGeTfVeVlIaGaEdGeEdLcDvEvAdPvMgLsYyIhGgEdKtVgGyAvGhGdCyEyVkDyIkAqLwDdPsLwEfGcTsTvIcTrSnKrGlGhAaNaAiLkTgVkLiAkMiAdDhKpGpGfFaLaNnAaPdDwVaYkMkQwKkIkAkVfGfGdIqNpAdPdKpGpIcVdDdLpDpDdSdVlTlNsNsLlKvRsIlAcEvFvKvGvVhHdMlSqAqLaVeVe...
MNRKVALEAVRVTELAALASWSQMGRGDKIAADQAAVDAMRKALNEVDIDGTVVIGEGELDEAPMLYIGEKVGAGGCEVDIALDPLEGTTITSKGGANALTVLAMADKGGFLNAPDVYMQKIAVGGINAPKGIVDLDDSVTNNLKRIAEFKGVHMSALVVCTMDRPRHEHIIKEARECGARVILINDGDVSGVIATATENSGIDVYIGTGGAPEGVLAAAALKCLGGQMQARLIFNDEEEIKRAHRLGITDLNKKYDIDDLASGDIVFAATGVTDGNMLQGVKRVNSTRRGSYAVTHSVVMRSTTKTVRHITAEHSFDFK...
7TXG_1_k12
0
-3.5
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
132994
P9WKD3
[CH0][=Branch2][Ring1][=C][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][CH1][=CH1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring1][N][Branch1][Ring1][CH2][CH3][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CCC(=C(c1ccccc1)c1ccc(C=CC(=O)O)cc1)c1ccccc1
GdSdHdMaAlLlSpLdTaAlDvQrMlVlSvAlLlLvDvAlEdPdPdIfLdYaSfEdYpDdPvTpRqPdFqSdEpAvSrMvMvGvLsLlTvNvLlAlDvRvEvLvVlHsMvIlNsWsAqKvRsVnPhGpFlVvDvLdTdLlHlDvQlVlHlLlLcEvSqAqWsLqElIlLlMlIlGvLqVlWvRvScMlEvHpPqGqKwLtLcFnAgPvNvLdLiLdDhRpNvQsGaMvVpEpIcFvDvMvLsLnAvTlSsSpRvFcRnMvMvNvLpQdGpEsElFsVsClLlKsSsIcIsLsLlNpSrGrVlYvTvFpEvEsKsDvHsIs...
GSHMALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMVVPSYDLLLEMLDAHRLHA
5AAV_1_k12
1
-10.4
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8058
P00742
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
CCCCCC
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4GJQ_2_k12
0
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444205
Q15262
[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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8A1F_2_k12
0
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s747
P03367
[CH2][Branch1][=N][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCS(O)(O)O
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2CFU_3_k12
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278
P0AEQ3
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1EP9_1_k12
2
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753
Q01063
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7EA9_2_k12
0
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8172
A2RI47
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4MUU_4_k12
0
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s281
P03420
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CC1=CC=C(O)C(CN2c3cc(CNc4cc(C)ccc4CCCO)ccc3NC2NCCCN2CCOCC2)N1
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5EA5_1_k12
2
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15600
P05413
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC
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2I5N_2_k12
0
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22208
O96013
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5S81_1_k12
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71522082
P20171
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4Y9B_1_k12
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8117
P19491
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4U4X_2_k12
0
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174
Q9Y251
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdGdPdVaWdRpKdHaYeIfTeYeReIeNpNdYdTqPpDlMdNdRpEvDvVvDvYvAlIlRvKvAlFvQcVqWlSvNvVlTfPsLhKdFySdKyIdNhTdGdMdAgDqIeLyVeVeFeAdRaGaAdHdGpDdDpHdAgFdDdGaKeGdGdIdLaAkHaAqFaGaPgGdSpGdIsGqGlDyAiHyFgDyEsDnEwFrWeTdTcHdSpGpGtTaNdLpFnLlTvAsVnHlArInGcHrSsLrGpLdGaHaSdSpDdPpKlAaVsMrFhPpTdYdKdYdVdDdIpNvTvFdRhLgSdApDvDsIsRvGrIsQvSvLrYgGd
MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHAIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG
4I03_1_k12
0
-2.4
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s191
P97477
[CH1][Branch2][Ring1][S][CH1][NH0][Branch1][C][H][CH1][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Ring1][S][CH2][CH1][=OH0][Branch1][Branch1][CH2][CH2][SH0][CH3][NH0][Branch1][C][H][H]
CSCCC(N)C1NC(Cc2ccc(O)cc2)C(=O)N1CC=O
EdLlIaTdEqNkMaHkMeKkLeYkMeEwGeTaVaNaNrHqHtFwKiCkTiSwEiGkEmGdKgPqYqEqGlTkQiTkQiRkImKfVtVpEgGrGpPpLpPlFwAaFcDqIvLcAqTvSvFpSpHqTsFrIaNnHeTpQdGpIfPfDrFqWqKvQlSlFpPqEqGgFkTkWkEwRkVwTkTaYwEpDqGgGkViLkTiAkTiQwDtTwShLaQdDpGrCyLiIyYiNyVmKyImRyGiVyNdFdPdScNpGdPcVgMsQvKvKfTwLdGhWwEaAkHwTkEwMkLwYaPdAdDdGqGwLiEwGiRkAiDkLiAwLiKaLgVn...
ELITENMHMKLYMEGTVNNHHFKCTSEGEGKPYEGTQTQRIKVVEGGPLPFAFDILATSFSHTFINHTQGIPDFWKQSFPEGFTWERVTTYEDGGVLTATQDTSLQDGCLIYNVKIRGVNFPSNGPVMQKKTLGWEAHTEMLYPADGGLEGRADLALKLVGGGHLICNFKTTYRSKKPAKNLKMPGVYYVDYRLERIKEADKETYVEQHEVAVARYCDLPSKL
3H1O_2_k12
2
-5.2
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s964
P00396
[C@@H1][Branch2][Ring1][=Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][#Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][P@@][=Branch1][C][=OH0][Br...
CCCCCCCCCCC=CCCCC(=O)OC[C@@H](CO[P@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC
MdFvIcNcRpWqLvFvSwTlNfHlKlDsIfGlTvLvYlLqLvFqGqAlWvAlGvMvVlGlTlAvLlSvLlLvIlRlAvElLlGqQfPfGdTgLdLvGvDdDlQlIlYsNlVqVsVqTlAsHsAvFcVsMcIqFlFrMhVqMvPsInMqIcGgGnFvGvNsWlLpVpPcLlMqIqGlAhPfDgMwApFrPsRrMlNnNsMlSlFsWvLlLqPvPvSlFvLvLlLqLvAvSlSvMvVpEdApGaAqGsTqGhWnTlVcYfPpPpLcAnGaNcLpAvHdAnGdAcSrVsDvLsTnIlFvSsLlHvLsAsGlVvSsSlIlLsGs...
MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
2EIM_5_k12
2
-5.8
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93913810
Q56F26
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447315
P01857
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6Z36_2_k12
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Q65EX3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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FGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLED...
6FDI_1_k12
0
-2.5
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6212
P0AEX9
[ClH0][C@H1][Branch1][C][ClH0][ClH0]
ClC(Cl)Cl
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3G4Q_1_k12
0
-3.4
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753
D3QY10
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GQMRLPSADVYRFAEPDSEENIIFEEGIPIIKAGTVIKLIERLTYHMYADPNFVRTFLTTYRSFCKPQELLSLIIERFEIPEPEPTEADRIAIENGDQPLSAELKRFRKEYIQPVQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGTVRGKAMKKWVESITKIIQRKKIANITFQSSPPTVEWHISRPGHIETFDLLTLHPIEIARQLTLLESDLYRAVQPSELVGSVWTKEDKEINSPNLLKMIRHTTNLTLWFEKCIVETENLEERVAVVSRIIEILQVFQELNNFNGVLEVVSAMNSSPVYRLDHTFEQIPSRQ...
6V94_3_k12
0
-3.3
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444885
Q65914
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2WBV_2_k12
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s598
Q9Y5F6
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CNC1=CC(N2CCC[C@@](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3O)C2)NCN1
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7OED_1_k12
1
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753
Q8DIQ1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8IR7_9_k12
0
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174
Q2TZB2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6TME_3_k12
0
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753
Q8GUJ2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6GRE_4_k12
0
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174
P16068
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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LLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSI...
6TEV_2_k12
0
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177
P0C0Y9
[CH1][=Branch1][C][=OH0][CH3]
CC=O
SdSdDdPpLvVvVvAvAvSvIvIvGvIvLvHvLvIvLvWvIvLvDvRvLd
SSDPLVVAASIIGILHLILWILDRL
5JOO_1_k12
0
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174
P54576
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4HM1_1_k12
0
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s102
Q92Z29
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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3EI8_1_k12
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867
P22256
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7QGX_1_k12
0
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s615
Q9LN20
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5L8R_3_k12
1
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s657
P9WN67
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5W84_1_k12
1
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52950093
I6Y9J2
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s319
P24941
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7ZPC_1_k12
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168654897
P0DTC1
[NH0][Branch2][Ring1][S][CH0][=Branch1][C][=OH0][C@@H1][Branch1][P][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][H][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][C@H1][Branch2][Ring2][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][Branch1][S][C@@H1][Branch1][Ring1][OH0][...
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCCNC1=O)[C@@H](O)C(=O)N1CCC1)C2(C)C
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDcMqLqNpPhNpYsEvDvLsLvIvRpKdSdNqHqNrFiLfViQdAdGdNpVdQtLwRrVfIdGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsTnPfKaYeKaFfVdRaIdQdPqGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMcRfPpNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIaDdYaDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
8EZV_1_k12
1
-9.4
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s671
A0A109PTH9
[CH1][=CH0][Branch2][Ring1][#Branch1][CH0][=CH1][CH1][=CH0][Branch1][=N][CH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][Branch2][CH1][=CH1][Ring1][=C][CH0][=CH0][Branch2][Ring1][Branch2][NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][H][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH0][Ring1][=N...
NCC1=C(O)c2c(-c3ccc(-c4ccccc4O)cc3)csc2NC1O
GdRpVdKdIdGpHqYwVdLwGdDdTwLlGaVdGdTpFaGaKtVwKtIwGtEaHgQpLpTpGgHdKiVwAiVkKgIkLhNwRpQvKvIcRvSvLvDvVcVpGvKvIvKvRvEvIcQvNcLlKqLpFdRdHdPpHaIaIwKhLfYpQdVwIdSdTdPpTtDiFiFiMtVtMiEdYdVaSpGqGaEfLqFlDvYvIlCvKvHdGpRaVaEdElMvElAlRlRqLqFlQlQqIvLlSlAsVqDvYsCcHvRvHvMqVkVfHqRlDaLaKdPsEnNqVwLtLaDhApHvMgNhAtKhIgAdDdFsGsLpSmNdMgMqSdDdGpEd...
GRVKIGHYVLGDTLGVGTFGKVKIGEHQLTGHKVAVKILNRQKIRSLDVVGKIKREIQNLKLFRHPHIIKLYQVISTPTDFFMVMEYVSGGELFDYICKHGRVEEMEARRLFQQILSAVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSCGVILYALLCGTLPFDDEHVPTLFKKIRGGVFYIPEYLNRSVATLLMHMLQVDPLKRATIKDIREHEWFKQGLPSYLFPEDPSYDANVIDDEAVKEVCEAVAYHLIIDNRRIMNQASEFYLASKAKWHL...
4ZHX_2_k12
1
-9.6
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753
Q6WVP7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdGdIpLvEvMqVvAvRvGqWwKdYdFdSdGfNkFtYkYhFwSdRdTwPwKdTfWqYvSvAlEqQvFvClIvSvRvKvAwHgLfTdSdVdSdSdElSvEsQlKlFvLvYlKvAvAcDaGqIfPkHaWfIgGqLwTfKaApGdSlEpGhDdWiYdWgVpDvQpTdSdFdNdKpEvQvScRvRqFqWaIqPvGcEpPpNvNcApGvNsNaEqHgCgAwNiIqRrVgSnAdLsKnCrWiNyDgGhPhCrDgNdTiFgLtFyImCiKmRdPgYhVd
AGILEMVARGWKYFSGNFYYFSRTPKTWYSAEQFCISRKAHLTSVSSESEQKFLYKAADGIPHWIGLTKAGSEGDWYWVDQTSFNKEQSRRFWIPGEPNNAGNNEHCANIRVSALKCWNDGPCDNTFLFICKRPYV
5K8Y_2_k12
0
-3.3
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444205
Q8BHN3
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7O9S_2_k12
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P46881
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4ADN_2_k12
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P23381
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3KGQ_1_k12
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753
P80147
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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FDYDGPLMKTEVPGPRSRELMKQLNIIQNAEAVHFFCNYEESRGNYLVDVDGNRMLDLYSQISSIPIGYSHPALVKLVQQPQNVSTFINRPALGILPPENFVEKLRESLLSVAPKGMSQLITMACGSCSNENAFKTIFMWYRSKERGESAFSKEELETCMINQAPGCPDYSILSFMGAFHGRTMGCLATTHSKAIHKIDIPSFDWPIAPFPRLKYPLEEFVKENQQEEARCLEEVEDLIVKYRKKKKTVAGIIVEPIQSEGGDNHASDDFFRKLRDISRKHGCAFLVDEVQTGGGSTGKFWAHEHWGLDDPADVMTFSKK...
6B6G_3_k12
0
-3.2
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5255123
P29473
[NH0][Branch1][C][H][CH2][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][Ring1][O]
O=C(O)C1=CC=CNC1
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TQLTREQVLELFHQRSSTRYYDPTKKISDEDFECILECGRLSPSSVGSEPWKFLVIQNKTLREKMKPFSWGMINQLDNCSHLVVILAKKNARYDSPFFVDVMARKGLNAEQQQAALTKYKALQEEDMKLLENDRTLFDWCSKQTYIALANMLTGASALGIDSCPIEGFHYDKMNECLAEEGLFDPQEYAVSVAATFGYRSRDIAKKSRKGLDEVVKWVGTQLTREQVLELFHQRSSTRYYDPTKKISDEDFECILECGRLSPSSVGSEPWKFLVIQNKTLREKMKPFSWGMINQLDNCSHLVVILAKKNARYDSPFFVDV...
7T33_1_k12
0
-4.9
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54754545
P10539
[CH0][=Branch1][C][=OH0][Branch1][S][CH2][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][C@][Branch1][C][FH0][Branch1][C][FH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
N[C@H](CC(=O)C(F)(F)P(=O)(O)O)C(=O)O
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GYTVAVVGATGAVGAQMIKMLEESTLPIDKIRYLASARSAGKSLKFKDQDITIEETTETAFEGVDIALFSAGSSTSAKYAPYAVKAGVVVVDNTSYFRQNPDVPLVVPEVNAHALDAHNGIIACPNCSTIQMMVALEPVRQKWGLDRIIVSTYQAVSGAGMGAILETQRELREVLNDGVKPCDLHAEILPSGGDKKHYPIAFNALPQIDVFTDNDYTYEEMKMTKETKKIMEDDSIAVSATCVRIPVLSAHSESVYIETKEVAPIEEVKAAIAAFPGAVLEDDVAHQIYPQAINAVGSRDTFVGRIRKDLDAEKGIHMWV...
3Q11_1_k12
2
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174
Q6P988
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4NOZ_1_k12
0
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753
P50033
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6YQ8_4_k12
0
-2.9
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s792
P49187
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CN1CC(C2=C(N3CCC=CCC3)NC(N)=C(C(=O)NC(N)=[NH2+])N2)=CN1
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5ZA8_1_k12
1
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8117
P22985
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6J27_2_k12
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753
P9WFK7
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OCC(O)CO
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6VUW_1_k12
0
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s90
Q01063
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CCC1NC(c2cccc(Cl)c2)N[C@@H](Nc2ccc(CCO)cc2)N1
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6NJI_1_k12
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449378
P19367
[C@@H1][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][Ring2][Ring1][Ring1]
O=P(O)(O)OC[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O
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4F9O_3_k12
1
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s164
P56817
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1RB0_1_k12
1
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OCCOCCOCCO
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P18031
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdMdNdPdPdPdPdEdTqSdNdPpNpKaPdKfRdQdTwNlQlLlQvYlLcLqRpVpVqLlKvTvLlWcKpHdQpFlAqWvPcFqQlQdPwVdDpAcVvKvLvNvLnPvDcYlYcKvIqIlKvTpPtMaDgMsGvTsIlKnKsRnLsEvNvNrYvYhWhNdApQvEvCsIvQvDrFlNvTsMnFlTvNsCqYpIrYpNdKdPpGpDdDpInVnLvMsAsEvAvLsEvKvLsFnLvQvKsIvNvEpLrPdTpEiEd
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
5F60_2_k12
0
-2.3
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753
F0M433
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MKLAPYILELLTSVNRTNGTADLLVPLLRELAKGRPVSRTTLAGILDWPAERVAAVLEQATSTEYDKDGNIIGYGLTLRETSYVFEIDDRRLYAWCALDTLIFPALIGRTARVSSHCAATGAPVSLTVSPSEIQAVEPAGMAVSLVLPQEAADVRQSFCCHVHFFASVPTAEDWASKHQGLEGLAIVSVHEAFGLGQEFNRHLLQTMSS
3FN8_1_k12
0
-3
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445184
P83973
[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
AdPdVfPdVfTdKdLwVdCaDdGqDvTqYqKkCiTkAtYfLtDdFdGdDpGrRrWdViAdQmWdDhThNhVdFdHdTdGd
APVPVTKLVCDGDTYKCTAYLDFGDGRWVAQWDTNVFHTG
6FX1_5_k12
0
-2.5
[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]
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174
P17117
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdYaHdLfGfAdTfFdPdNwFdTwAfKdAwSaGpIdDpGdDiFdEiLvYcKvYvIlEaNlSaWkAeIkLeFkSeHaPfNdDqFpTdPdVlAvTlTvEqLqAlEvLcGqKvMcHqEvDvFqLvKvLvNrCyKaLyIeGyFeSkCqNdSdKnEvSsHvDhKvWsIvEvDvIsKcYvYvGsKvLhNpKdWgEdIhPiIyVgChDnEvSvRcEvLvAcNvKvLvKvIfMwDaEpQdEdKdDdIpTvGrLhPtLmTgCaRtCkLiFfFtIaShPsErKrKgIgKhAdTiVdLgYhPhAnTvTdGrRdNdAvHvEvIvLvRqVvLv...
GYHLGATFPNFTAKASGIDGDFELYKYIENSWAILFSHPNDFTPVATTELAELGKMHEDFLKLNCKLIGFSCNSKESHDKWIEDIKYYGKLNKWEIPIVCDESRELANKLKIMDEQEKDITGLPLTCRCLFFISPEKKIKATVLYPATTGRNAHEILRVLKSLQLTYTTPVATPVNWNEGDKCCVIPTLQDDEISKHFKNEITKVEMPSKKKYLRFVNL
3TB2_2_k12
0
-1.8
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8117
P91850
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MPCCQVSTNINASDDDAKKALSQIENAISQVLGKPLGYIMSNLDYQKHMRFGGSHDGFCFVRVTSKSNNSSLADKITKILASTLNVKSERVFIEFK
9B0M_2_k12
0
-2.5
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753
P34971
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5HZQ_2_k12
0
-3.9
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90655273
P07256
[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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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
5YLS_2_k12
2
-5.1
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s984
P9WQA9
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][Ring1][CH2][NH0][Branch1][C][H][C@H1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][OH0][CH2][Ring1][#Branch1][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][O]
CC1NC=C(COP(=O)(O)O)C(CN[C@@H]2CONC2=O)=C1O
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8B8H_1_k12
1
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753
Q9ZEU2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4FLQ_1_k12
0
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753
P21836
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6SBE_1_k12
0
-3.4
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24856365
Q9UTM9
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O=C(O)CSC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
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6A6S_2_k12
2
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753
P06745
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2CVP_1_k12
0
-3
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174
B2A3D9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3UNV_1_k12
0
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176
P18891
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3E8M_2_k12
0
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753
P06820
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5CWQ_2_k12
0
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176
P0DTC1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1J7K_1_k12
0
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679
P14780
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4XCT_3_k12
0
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s581
P31224
[NH0][Branch2][Ring1][Branch1][C@H1][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][N][CH2][NH0][Branch1][C][H][CH0][=CH0][Branch1][=C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1...
OC[C@H]1O[C@@H](N2CNC3=C(NCc4ccccc4)NCNC32)[C@H](O)[C@@H]1O
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8CXT_1_k12
1
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11084033
972763
[NH0][Branch1][C][H][CH2][CH2][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][C@H1][Ring1][O][CH3]
C[C@H]1NCCc2ccccc21
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NLPVTVAGLGPMGSALAAALLDRGHDVTVWNRSPGKAAPLVAKGARQADDIVDAVSASRLLVVCLADYDALYSALGPAREALRGRVVVNLNSGTPKEANEALRWAERHGTGYLDGAIMVPPAMVGHPGSVFLYSGSAEVFEEYKETLAGLGDPVHLGTEAGLAVLYNTALLSMMYSSMNGFLHAAALVGSAGVPAAEFTKLAVDWFLPAVIGQIIKAEAPTIDEGVYPGDAGSLEMNVTTLKHIIGTSQEQGVDTEIPVRNKELLDRAVAAGFGESSYYSVIELWR
5A9T_2_k12
0
-4.7
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447053
P12821
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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DPGLQPGQFSADEAGAQLFAQSYQSSAEQVLFQSVAASWAHDTNITAENARRQEEAALLSQEFAEAWGQKAKELYEPIWQQFTDPQLRRIIGAVRTLGSANLPLAKRQQYNALLSQMSRIYSTAKVCLPATCWSLDPDLTNILASSRSYAMLLFAWEGWHNAAGIPLKPLYEDFTALSNEAYKQDGFTDTGAYWRSWYNSPTFEDDLEHLYQQLEPLYLNLHAFVRRALHRRYGDRYINLRGPIPAHLLGDMWAQSWENIYDMVVPFPDKPNLDVTSTMLQQGWQATHMFRVAEEFFTSLELSPMPPEFWEGSMLEKPAD...
7Q25_5_k12
0
-3.9
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20401
P9WER8
[CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][CH0][Branch1][C][OH1][=OH0][=CH1][Ring1][O]
COc1ccc2[nH]c(C(=O)O)cc2c1
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HDMAGVKALVTAGGTREPLDPVRFIGNRSSGKQGYAVARVLAQRGADVTLIAGNTAGLIDPAGVEMVHIGSATQLRDAVSKHAPDANVLVMAAAVADFRPAHVAAAKIKKSSIDLVRNDDVLAGAVRARADGQLPNMRAIVGFAAETGDANGDVLFHARAKLERKGCDLLVVNGWLLSADGTESALEHGSKTLMATRIVDSIAAFLKSQHDMAGVKALVTAGGTREPLDPVRFIGNRSSGKQGYAVARVLAQRGADVTLIAGNTAGLIDPAGVEMVHIGSATQLRDAVSKHAPDANVLVMAAAVADFRPAHVAAAKIKKG...
8OW5_1_k12
2
-6.5
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753
P50098
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3CZ0_2_k12
0
-3
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174
O00182
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3WV6_1_k12
0
-3.6
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s6
P42330
[NH0][Branch2][Ring1][Branch1][CH0][=CH0][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][O][Branch1][#C][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)c1ccccc1N(c1cccc2ccc(O)cc12)[C@H](O)C(=O)O
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1ONZ_1_k12
1
-7.8
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445318
P80030
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3L8S_2_k12
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5288834
P94552
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6ZT7_1_k12
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s799
P26664
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2YFX_1_k12
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444205
P30515
[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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7LFM_1_k12
0
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153617030
O60885
[CH0][Branch2][Ring1][P][NH0][Branch2][Ring1][N][CH0][=Branch1][C][=OH0][CH0][=CH0][CH0][=Branch1][=Branch2][=CH0][Branch1][C][CH3][NH0][Ring1][=Branch1][H][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][Ring1][N][H][=CH1][CH0][Branch1][P][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][CH2][CH2][CH2][CH2][CH2][CH2][Ring1]...
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
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6S6K_2_k12
1
-8.8
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12388
P13129
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCC
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TQELGNANFENFIGATEGFSEIAYQFTSHILTLGYAVMLAGLLYFILTIKNVDKKFQMSNILSAVVMVSAFLLLYAQAQNWTSSFTFNEEVGRYFLDPSGDLFNNGYRYLNWLIDVPMLLFQILFVVSLTTSKFSSVRNQFWFSGAMMIITGYIGQFYEVSNLTAFLVWGAISSAFFFHILWVMKKVINEGKEGISPAGQKILSNIWILFLISWTLYPGAYLMPYLTGVDGFLYSEDGVMARQLVYTIADVSSKVIYGVLLGNLAITLSKN
6TK7_1_k12
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s661
P9WMH3
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7ERD_2_k12
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444205
Q8ISF8
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4PJZ_3_k12
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s375
P07813
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CCC[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@H](CO)O[C@H]1N1CNC2=C(N)NCNC21
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5ONH_2_k12
1
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1567
P07254
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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157L_1_k12
0
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