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
174
P02766
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3KBY_1_k12
0
-2.2
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753
Q8N539
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1GKL_2_k12
0
-3.6
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439407
Q83884
[CH2][SH0][SH0][CH2][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][Branch2][OH0][H]
O[C@H]1CSSC[C@@H]1O
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3MW0_1_k12
0
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445395
Q52675
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2PTF_1_k12
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679
P22509
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7SE9_2_k12
0
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439709
Q72EC8
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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8S5Y_2_k12
0
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444205
Q9F234
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4M93_2_k12
0
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s164
P30803
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1AZS_1_k12
1
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174
Q7K4Y6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3ZDV_1_k12
0
-2.6
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15506
Q9BXU0
[C@@H1][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][Ring1][#Branch2]
CCCCC1CCCCC1
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1TDL_1_k12
2
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174
P35120
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5OVZ_3_k12
0
-3.2
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15600
Q01782
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
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6XNG_3_k12
2
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s246
P11762
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2ZZA_1_k12
1
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445184
P0DTC1
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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3MDJ_1_k12
0
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82313
P59594
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3D0I_1_k12
0
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s1064
P32882
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COc1cc2c(c(OC)c1OC)C1CCC(OC)C(=O)C[C@H]1[C@@H](NC(C)=O)CC2
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8CLB_1_k12
1
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s564
P23222
[C@@][Branch1][C][CH3][Branch1][C][CH3][Branch1][#Branch2][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H]
CC(C)(COP(O)O)[C@H](O)C(N)=O
MdAvDvTlLlEvRvVlTlKvIlIlVcDvRqLlGvVdDdEsAvDqVqKdLqEpAdSfFcKvEpDrLrGpAdDdSpLvDsVlVvEvLsVvMvEvLsEcDvEvFlDvMhEdIdSdDpEvDlAsEvKvIrAgThVnGnDsAvVvNvYvIsQvNvQd
MADTLERVTKIIVDRLGVDEADVKLEASFKEDLGADSLDVVELVMELEDEFDMEISDEDAEKIATVGDAVNYIQNQ
2X2B_1_k12
0
-3.3
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176
Q15109
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
GdAdMdAaQaNeIaTeAaReIfGfEaPkLdVkLaKdCdKpGqAfPdKqKfPdPpQwRaLkEkWkKwLwNdTwGlRpTdEdAhWiKdViLaSdPqQvGgGdGdPpWcDvSqVaAwRhVqLdPrNrGrSiLiFmLgPhAgVdGaIqQgDrEfGgIkFmRkCmQwAtMqNhRpNvGgKdEiTdKmShNiYyRgVyRhVyYkQyIdPwGpKwPkEeIwVpDfSaAdSqEeLaTeAaGqVdPkNdKwVgGtTkCiVkStEwGfSiYpPpAaGfTaLkSwWkHdLkDpGrKhPtLdVdPdNpEpKvGfVkShVkKdEkQdTwRdRa...
GAMAQNITARIGEPLVLKCKGAPKKPPQRLEWKLNTGRTEAWKVLSPQGGGPWDSVARVLPNGSLFLPAVGIQDEGIFRCQAMNRNGKETKSNYRVRVYQIPGKPEIVDSASELTAGVPNKVGTCVSEGSYPAGTLSWHLDGKPLVPNEKGVSVKEQTRRHPETGLFTLQSELMVTPARGGDPRPTFSCSFSPLRTAPIQPRVWE
6XQ8_1_k12
0
-2.4
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444205
P47811
[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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DYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGDYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLT...
5J5G_1_k12
2
-6.1
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8117
P00760
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
FdMfVdSdLfPdRdMdVdYdPdQdPdKdVpLpTdPdCqRdKpDpVdLdVqVaTaPpWvLgAfPgIaVdWaEpGrTpFdNdIvDvIvLvNvErQrFcRvLsQvNlTaTeIeGeLeTeVeFeAqIeKdKpYsVlAvFlLqKvLqFaLvEvTqAcEqKvHaFeMaVpGpHgRaVyHeYyYeVyFeTyDqQcPqApAsVnPdRdVdTdLhGdTpGnRyQyLySdVyLhEyVdRdAdYdSlMqRpRpMlEvMvIlSlCvElRvRvFcLvSvEpVgDfYkLyVkCyVaDyVrDqMkEhFfRdDhHhVdGhVdEvIvLeTaPaLwFe...
FMVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAYSMRRMEMISCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPSFYGSSREAFTYERRPQSQAYIPKDEGDFYYMGAFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPK
5C1H_1_k12
0
-3.4
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s299
Q6P9V9
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4O63_1_k12
1
-10
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s679
P32582
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O][H][NH0][Branch1][C][H][CH2][Ring1][S][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][#Branch2][OH0][P...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O)CN2
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ACDYTCGSNCYSSSDVSTAQAAGYKLHEDGETVGSNSYPHKYNNYEGFDFSVSSPYYEWPILSSGDVYSGGSPGADRVVFNENNQLAGVITHTGASGNNFVECT
3GSP_1_k12
1
-7.4
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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]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,0,1,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,0,1,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0]
753
P00734
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GRNVALITGITGQDGSYLAEFLLEKGYEVHGIVRRSSSFNTGRIEHLYKNPQAHIEGNMKLHYGDLTDSTCLVKIINEVKPTEIYNLGAQSHVKISFDLAEYTADVDGVGTLRLLDAVKTCGLINSVKFYQASTSELYGKVQEIPQKETTPFYPRSPYGAAKLYAYWIVVNFREAYNLFAVNGILFNHESPRRGANFVTRKISRSVAKIYLGQLECFSLGNLDAKRDWGHAKDYVEAMWLMLQNDEPEDFVIATGEVHSVREFVEKSFLHIGKTIVWEGKNENEVGRCKETGKVHVTVDLKYYRPTEVDFLQGDCTKAKQ...
5IN5_4_k12
0
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5279270
O29333
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4DVS_2_k12
1
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311
P22637
[C@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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7SA1_1_k12
2
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11146
P00396
[C@@H1][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=...
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
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MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
7W3E_8_k12
1
-7.8
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s406
P17109
[CH3][CH0][=CH1][CH1][=CH0][NH0][CH1][Branch1][N][NH0][Branch1][C][H][NH0][Branch1][C][H][CH2][Ring1][#Branch1][SH0][CH0][Ring1][#Branch2][=CH1][Ring1][=C]
Cc1ccc2c(c1)SC1NNCN21
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LPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA
7R3O_1_k12
1
-7.3
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s451
P00157
[CH3][CH0][=CH1][NH0][Branch1][C][H][CH1][=CH0][CH1][=CH1][CH1][=CH0][Branch2][Ring1][#Branch1][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][C@@H1][Branch1][C][CH3][CH2][NH0][Branch1][C][H][CH2][CH2][CH2][Ring1][=Branch2][CH1][Ring2][Ring1][#Branch1][Ring2][Ring1][C]
CC1=CNC=C2C=CC=C(S(=O)(=O)N3CCCNC[C@@H]3C)C12
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EQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTIGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDY...
2GNL_1_k12
1
-8.5
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679
P38585
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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8CAL_3_k12
0
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8117
Q9X2N2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3NWP_2_k12
0
-2.7
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6503
P24627
[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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PAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKALRDA...
3FZK_1_k12
0
-4.2
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174
Q85FY6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3BGR_2_k12
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444205
P14779
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1XHB_1_k12
0
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s751
P00396
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5X1F_5_k12
2
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679
P00918
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3MHO_1_k12
0
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444655
P00760
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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3UY9_1_k12
2
-6.3
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2833812
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P29473
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2O79_1_k12
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P02945
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174
Q928B5
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5D6F_1_k12
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s172
Q51973
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NC1=C2NCN([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
TdLeSeIeLeVaAeHaDeLpQqRqVfIgGaFaEpNqQhLgPlWdHdLaPvNvDsLvKvHvYvKvKvLvSqTaGqHeTeLeVeMeGeRpKsTnFcEvSsIvGvKdPdLdPpNrRyRaNyVeVyLeTdScDpTpSvFdNdVdEpGpVhDhVyIdHhSdIpEvDvIvYvQpLdPdGdHyVyFyIyIyGdGdQqTvLvFlEvEvMcIvDvKpVgDfDkMyYwIyTkVyIfEhGdKdFgRdGhDdTgFgFhPdPdYdTdFcEvDqWwEdVfApSdSkVaEwGdKdLdDdEpKrNgThItPtHiTiFtLtHiLtIgRgKd
TLSILVAHDLQRVIGFENQLPWHLPNDLKHYKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIIGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRK
3LG4_1_k12
1
-11
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28557
Q6IMN6
[CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][Ring2][Ring1][C]
C1COCCOCCOCCOCCOCCO1
VdLaSdPpAvDlKlTvNlVcKcAvAlWlGvKvVcGvAvHvAqGlEvYlGlAlEqAlLvElRvMlFcLvSvFpPvTvTvKcTvYlFpPpHvFaDdLnSdHpGpSgApQrVsKsGvHvGrKnKvVvAsDvAlLlTvNqAcVsAvHvVvDvDpMlPlNvAsLcSvAvLlSlDcLcHcAaHvKpLsRnVdDdPlVvNsFlKvLsLsSlHvCsLsLlVvTsLsAcAvHpLvPvAvEsFpTdPpAsVsHvAvSsLsDsKvFsLsAnSvVnSsTcVsLsTnSdKdYdRd
VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
7JY0_1_k12
0
-4.8
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s680
P9WKD3
[C@H1][Branch2][Ring1][#C][C@@H1][Branch2][Ring1][=Branch2][CH2][NH0][Branch1][#C][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][OH0][Ring1][Branch1][CH2][C@H1][CH2][CH2][Ring1][Ring1][OH0][H][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][S][CH0][=Branch1][C]...
CNC(=O)CCC(=O)N[C@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1ccco1
PdQdIdTdLvWpKdRfPqLwVwTwIkRaIfGpGrQdLiKdEiAeLgLeDdTaGpAaDaDaTwVeLaEeEdMdNdLdPdGdKdWwKdPwKdMwIdGaGdIvGpGgFiIdKiVwRtQkYdDaQqItPwImEqItCnGnHaKiAdItGgTiVyLtVyGyPpTdPpVhNgIyIdGyRpNvLgLcTvQvIrGvCdTdLdNdFdPdQdIdTdLvWpKdRfPqLwVfTwIkRdIfGdGnQdLiKdEiAaLgLaDdTaGpAaDqDaTwVeLdEeEaMdNdLdPdGdKdWwKdPwKdMwIdGaGdIdGvGgFiIdKiVwRtQkYdDfQq...
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
2PSV_1_k12
1
-8.7
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8117
P49336
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5C4D_1_k12
0
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s487
P00388
[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][C@H1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1]...
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4YAF_1_k12
1
-9.6
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29877
P33334
[CH0][Branch1][O][OH0][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][=OH0][=CH1][CH1][=CH1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][Ring1][#C]
CN(C)C(=O)Oc1cccc(N)c1
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7FMS_1_k12
2
-5.8
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1567
Q6P988
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
MdTdEdIdAdTfTdSfGaAfRpSaVkGaLwLaSfVkGfAkYdRfPaEpRdVkVaTaNpDvEnIlCpQcSdDqEvWvIcYcTvRwTfGvIaKgTiRaRgFaAhAdDpDpEdSfAqAlSvMqAqTlEnAqCvRvRrAqLqSvNsAsGvLhSaAlAvDqIaDqGeVeIeVeTeTeNdTgHpFpLdQpTdPdPfAsAgPlMvVsAcAvSvLsGvAnKnGpIhLyGyFgDyLfSyAdGwClAaGrFqGlYvAqLvGqAvAvAvDvMcIrRrGrGvGvAtAaTkMyLkVyVkGyTwEfKrLqSqPvTqIdDdMsYvDpRpGvNpCn...
MTEIATTSGARSVGLLSVGAYRPERVVTNDEICQSDEWIYTRTGIKTRRFAADDESAASMATEACRRALSNAGLSAADIDGVIVTTNTHFLQTPPAAPMVAASLGAKGILGFDLSAGCAGFGYALGAAADMIRGGGAATMLVVGTEKLSPTIDMYDRGNCFIFADGAAAVVVGETPFQGIGPTVAGSDGEQADAIRQDIDWITFAQNPSGPRPFVRLEGPAVFRWAAFKMGDVGRRAMDAAGVRPDQIDVFVPHQANSRINELLVKNLQLRPDAVVANDIEHTGNTSAASIPLAMAELLTTGAAKPGDLALLIGYGAGLS...
2QNZ_2_k12
0
-1.9
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174
Q8CDM1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdMvQvElEvDvTlFlRvEvLvRlIvFvLvRvNvVlTlHvRvLlAcIpDpKpRlFqRvVvFqTaKdPwVdDdPcDvEvVpPvDcYlVcTvVqIqKvQdPtMaDgLsSvSvVlInSvKcIsDvLvHvKvYdLlTaVvKvDvYvLlRvDrIlDvLsIsClSvNsAlLcErYvNlPvDdRpDdPpGvDsRvLsIsRnHvRsAsCvAvLsRsDvTsAsYvAvIvIcKvEvEpLpDdEpDvFsErQvLvCsEvEvIvQvEvSvRd
SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR
5A5O_2_k12
0
-2.3
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[0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0]
65082
P07700
[CH3][C@][CH2][CH2][C@H1][Branch1][=C][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][Ring1][#C][=CH1][CH2][C@@H1][C@@H1][Ring2][Ring1][Ring1][CH2][CH2][C@][Branch1][C][CH3][C@@H1][Branch1][=N][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH3][CH2][CH2][C@@H1][Ring2][Ri...
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
AdEvLvLvSlQvQvWqElAvGvMlSlLvLvMlAvLvVlVlLcLlIlVqAvGlNlVvLlVlIlAvAlIcGvSpTpQvRvLnQvTdLlTlNsLvFlIvTnSlLlAsCvAlDlLnVcVlGsLpLqVqVsPvFqGvAsTcLcVvVnRvGvTwWrLdWpGfSdFvLvClElLvWsTqSlLsDlVqLlCsVlTlAlSnIlEvTsLlClVvIsAlIvDlRlYlLcAcIlTpSpPvFpRvYsQvSvLpMdTdRpAvRvAsKvVvIvIsCvTvVsWsAvIvSsAnLvVlSrFnLpPcIsMvMvHvWvWfRaDdEpDdPpQvArLvKvCq...
AELLSQQWEAGMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITSLACADLVVGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASIETLCVIAIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDEDPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVALRVYREAKEQSRVMLMREHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVPDWLFVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLLA
2Y02_1_k12
1
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444205
P54645
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21932009
P31800
[C@@H1][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][Ring1][N]
O=CCCCCC1CCCCC1
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4LKM_1_k12
2
-6.3
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90655273
Q9Y697
[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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GAMDPDVRCINWFESHGENRFLYLKSRCRNGETVFIRFPHYFYYVVTDEIYQSLSPPPFNARPLGKMRTIDIDETISYNLDIKDRKCSVADMWLIEEPKKRSIQNATMDEFLNISWFYISNGISPDGCYSLDEQYLTKINNGCYHCDDPRNCFAKKIPRFDIPRSYLFLDIECHFDKKFPSVFINPISHTSYCYIDLSGKRLLFTLINEEMLTEQEIQEAVDRGCLRIQSLMEMDYERELVLCSEIVLLRIAKQLLELTFDYVVTFNGHNFDLRYITNRLELLTGEKIIFRSPDKKEAVHLCIYERNQSSANTTFHVNNN...
5N2G_2_k12
2
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130215601
P0CK92
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][H]
NC1=C2NCNC2NCN1
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7S95_1_k12
2
-5.6
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8PDK_2_k12
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s189
P02945
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1P8U_3_k12
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Q8VDF2
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5232593
P50524
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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GPGSVRVVRGRGLLRAVLDRPERRNPIDAGLLTSLARALDQAESDQDCRVFVLSSTGEDFCAGTDLPDGAELPYWTLLERLTRSPLATVAVVDGRATAGGVGLAAACDLVLAGERARFRLTEVLAGLVPAMALPFVARRTGEQRAFAATLRAEEFDAGAAHRVGLADLAGPRAEDLLPPVLAGLGRTDRSTTAALKEYRARLFPRDARLGHDASRLLIERFAAPGTGQLLARL
8AHZ_2_k12
0
-2.8
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s655
Q8CM25
[CH2][Branch2][Ring1][O][CH1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH3][CH2][CH2][C@@H1][Branch2][Ring1][Branch1][CH2][CH2][CH0][=CH1][CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH0][Branch1][C][CH3][CH0][Ring1][=Branch2][=O...
CC1=C(C)C(=O)C(CC[C@@H](C)CCCC(C)CCC[C@H](C)CCCC(C)CCCC(C)C)=CC1=O
GdTdTdGdEdRdPdFvSvDcIlIvTpSdVpRvYnWcVvIvHvSvIcTvIvPvAvLvFvIvAvGvWvLcFcVvSvTvGvLvAvYcDvVvFpGvTpPdRdPpDqSqYqYqAqQvEpQdRpSdIgPlLdVqTdDdRpFpEcArKvQvQsVvEvTvFsLvEvQsLvKdVdSdYdPdIdFdTdVpRvWvVvAvVcHcTvLpAvVvPvTvIvFvFvLvGvAvIvAvAvMvQvFpIdQdRdRdIdPdLvWvIvVvAcTvVvAvGpMvGvVvIcVvIvVvGvLvFvFvYvGcAcYcApGpLpGvShSpLd
GTTGERPFSDIITSVRYWVIHSITIPALFIAGWLFVSTGLAYDVFGTPRPDSYYAQEQRSIPLVTDRFEAKQQVETFLEQLKVSYPIFTVRWVAVHTLAVPTIFFLGAIAAMQFIQRRIPLWIVATVAGMGVIVIVGLFFYGAYAGLGSSL
4FBY_1_k12
1
-7.1
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s681
P05024
[C@@H1][Branch2][Branch1][Branch1][OH0][C@H1][CH2][CH2][C@@][Branch1][C][CH3][C@@H1][Branch1][Ring2][CH2][Ring1][#Branch1][CH2][CH2][C@@H1][C@@H1][Ring1][Branch2][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@][Branch1][C][CH3][C@][Ring1][=Branch2][Branch1][Ring1][OH0][H][CH2][CH2][C@@H1][Ring1][Branch2][C@H1][CH2][OH0][CH0][...
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H]([C@H]7COC(=O)C7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
KdEcRvDvMvDlEvLvKlKlEdVdSdMaDdDpHlKdLdSdLvDvEvLvHcRvKvYlGvTaDdLqSqRqGwLaTaPpAvRvAlAqEvIqLcAvRvDpGhPfNfAaLaTdPdPqPpTdTdPdEdWvVvKcFlCvRvQlLlFpGqGpFqSnMvLvLlWlIvGlAlIvLlClFvLvAlYvGvIlQvAvAvTdEdEdEdPcQvNvDnNsLpYvLvGsVvVvLsSsAvVlVsInIvTlGsCvFvSqYsYvQvElAvKvSlSvKvIvMvEvSvFqKdNdMdVdPfQdQwAfLwVfIgRhNrGnEdKiMdStIgNgAlErEsVgVgVa...
KERDMDELKKEVSMDDHKLSLDELHRKYGTDLSRGLTPARAAEILARDGPNALTPPPTTPEWVKFCRQLFGGFSMLLWIGAILCFLAYGIQAATEEEPQNDNLYLGVVLSAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIRNGEKMSINAEEVVVGDLVEVKGGDRIPADLRIISANGCKVDNSSLTGESEPQTRSPDFTNENPLETRNIAFFSTNCVEGTARGIVVYTGDRTVMGRIATLASGLEGGQTPIAAEIEHFIHIITGVAVFLGVSFFILSLILEYTWLEAVIFLIGIIVANVPEGLLATVTVCLTLT...
4RET_6_k12
1
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Q05769
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5C1M_2_k12
0
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753
P0AEJ6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5YSR_1_k12
0
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s171
P40261
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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5XVQ_2_k12
1
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445395
Q02127
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4OQV_5_k12
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s148
Q5R5H1
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3RFV_1_k12
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445395
Q02127
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6FMD_6_k12
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444205
P11609
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5VCJ_5_k12
2
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439357
Q9ESN6
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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6GPA_1_k12
2
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s191
P27907
[NH0][Branch1][C][H][CH1][Branch2][Ring1][C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][Branch1][#Branch1][NH0][Branch1][C][H][OH0][H][=CH0][Branch1][#Branch2][NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH3][NH0][Branch1][C][H][CH1][Ring2][Ring1][N][NH0][Branc...
CC[C@H](CO)NC1NC(NC(C)C)=C(NO)C(NCc2ccc(O)cc2)N1
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6RIJ_1_k12
1
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92332561
A0R5C5
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O=c1ccn([C@@H]2O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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6PNL_3_k12
1
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174
P77938
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5GZP_2_k12
0
-2.6
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s656
O60674
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3IOK_1_k12
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5288834
P00514
[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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6AS9_1_k12
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79025
212302
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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5X7Q_5_k12
2
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448009
P9WJH7
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NC(CCO)(CCO)CCO
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TERTLVLIKPDGIERQLIGEIISRIERKGLTIAALQLRTVSAELPFFGSLLEFITSGPVVAAIVEGTAAIAAVRQLAGGTDPVQAAAPGTIRGDFALETQFNLVHGSDSAESAQREIALWFPGATERTLVLIKPDGIERQLIGEIISRIERKGLTIAALQLRTVSAEPFFGSLLEFITSGPVVAAIVEGTAAIAAVRQLAGGTDPVQAAAPGTIRGDFALETQFNLVHGSDSAESAQREIALWFPGATERTLVLIKPDGIERQLIGEIISRIERKGLTIAALQLRTVSAEPFFGSLLEFITSGPVVAAIVEGTAAIAAVR...
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0
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174
P0A2K1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6VFD_3_k12
0
-2.5
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s715
Q9Y233
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O=C(Cc1ccccc1)NC1NN=C(CCSCCC2=NNC(NC(=O)Cc3ccccc3)S2)S1
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SLEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTLQTTSDGVMLDKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELYESAKKQSGGKVADKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSC...
7RGG_1_k12
1
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s110
P08658
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ClC1=C(Br)C=C2NNNC2N1
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SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEH...
7A49_1_k12
2
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174
P27707
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GELDLPERNLDRRELRDLVNELAAHPERWAEHVMFPHYASLHRDAYVDVWLLCWRAEDDTGWHDHDISSGAVRVVAGALKECNPRIGGEHLETVVSEGESFSFGPDHIHRLTGAVHGSVSIHAYSPPLWRLGQYSIDDSGVMRRVSVS
8QFM_2_k12
0
-2.6
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679
P11838
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7R4A_2_k12
0
-3.1
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s210
P04818
[CH3][NH0][Branch2][Ring2][#Branch1][CH2][CH0][=CH1][NH0][Branch1][C][H][CH1][CH0][=Branch1][Ring2][=NH0][Ring1][#Branch1][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][=C][H][CH0][=CH1][CH1][=CH0][Branch2][Ring1][O][CH0][Branch2][Ring1][=B...
CN(CC1=CNC2NC(N)NC(N)C2=N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
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MEGEHQYLNLVREILERGVKKDDRTGTGTLSIFGPQMRFSLRDDTIPVLTTKKIFWRGVVEELLWFIRGNTDAKELAKKKIHIWNANGSREFLDSRGLYDRAEGDLGPVYGFQWRHFGAEYDTCSSDYTGKGIDQLANILKTLRENPDDRRMIMTAWNPMDLHLMALPPCHMTAQFYVANGELSCQLYQRSGDVGLGVPFNIASYSLLTHLMASMVGLKPGEFILTLGDAHIYNTHIEVLKKQLCRVPRPFPKLRILMAPEKIEDFTIDMFYLEGYQPHSGNLQMKM
7CCA_1_k12
1
-8.8
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s536
P00489
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Branch1][NH0][CH2][CH0][Branch1][O][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][=...
NC1=C2NCN([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
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2FOI_1_k12
1
-11.6
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679
Q07982
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7H4U_1_k12
0
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447053
P07386
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6CX9_1_k12
0
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s176
P9WPA7
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2Y3S_1_k12
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8064
P35992
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCCCO
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3S3F_3_k12
0
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753
A8Z522
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7T9O_1_k12
0
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174
Q5NTA4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GPLGSMSEEQVAQDTEEVFRSYVFYRHQQEQEAEGVAAPADPEMVTLPLQPSSTMGQVGRQLAIIGDDINRRYDSEFQTMLQHLQPTAENAYEYFTKIATSLFESGINWGRVVALLGFGYRLALHVYQHGLTGFLGQVTRFVVDFMLHHSIARWIAQRGGWVAALNLGNGDMRPEIRIAQELRRIGDEFNATYAR
5VWV_2_k12
0
-2.3
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177
I1SB12
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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3OAX_6_k12
0
-2
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753
Q8NHP6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AFKKPLSVFKGPLLHISPAEELYFGSTESGEKKTLIVLTNVTKNIVAFKVRTTAPEKYRVKPSNSSCDPGASVDIVVSPHGGLTVSAQDRFLIMAAEMEQSSGTGPAELTQFWKEVPRNKVMEHRLRCHTVEFKKPLSVFKGPLLHISPAEELYFGSTESGEKKTLIVLTNVTKNIVAFKVRTTAPEKYRVKPSNSSCDPGASVDIVVSPHGGLTVSAQDRFLIMAAEMEQSSGTGPAELTQFWKEVPRNKVMEHRLRCHTV
6TQS_2_k12
0
-3.2
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5414
Q4WLW5
[CH2][Branch1][O][CH2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCCCCCCCOCCOCCOCCOCCO
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5EGF_2_k12
2
-5.1
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s620
P29475
[CH0][Branch2][Ring1][N][CH0][=CH1][CH2][CH0][=CH0][Branch1][C][CH3][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Ring1][O][=CH1][Ring1][#C][=CH1][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH0][Branch1][=N][OH0][CH2][CH0][=CH1][NH0][Branch1][C][H][CH2][SH0][Ring1][=Branch1][C...
CC1=C2CC=C(c3ccc(OCC4=CNCS4)c(CN)c3)C=C2NC(N)=C1
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CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKT...
6POT_2_k12
1
-9.8
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753
P94286
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HSSGLVPRGSHMSGSGGIERVFTDKARYNPGDAVSIRVQAKNGTGSSWSGAARLEIFHLENSVYTSSQSLSLTNGQSTTLTFTWTAPSTDFRGYFVRIDAGTLGQGATAIDVSSDFTKYPRYGYISEFESGETALESKAKVDQLAQDYHINAWQFYDWMWRHDKMIKRTGGSIDSTWLDLFNREISWSTLQNQIDAVHDVNGKAMAYAMIYASRENYSPLGISPTWGIYEDSSHTNQFDVDFGDGSTYLYMFDPQNPNWQNYIHAEYIDSINTAGFDGIHVDQMGQRSNVYDYNGNSIDLSTRFSPFLDQAKSVLSANNP...
3WNK_2_k12
0
-3.5
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s1044
P00636
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CCOC1=C(OCC)CC2=C(Nc3cccc(C4=CSC(CO)N4)c3)NCNC2=C1
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NIVTLTRFVMEQGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGVKKLDVLSNDLVINVLKSSFATCVLVTEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRNVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGSPEDVTELLEIYQKHA
1KZ8_2_k12
2
-6.5
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s762
P26838
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][C@H1][Branch2][Ring1][O][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=N][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][N][NH0][Branch1][C][H][NH0][Ring2][Ring1][Branch2][CH0][=Branch1][C][=SH0][NH0][Branch1...
N[C@H]1N[C@H](Nc2ccc(S(N)(=O)=O)cc2)NN1C(=S)Nc1c(F)cccc1F
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IDGSNRDALSDFFEVESELGRGATSIVYRCKQKGTQKPYALKVLKKIGVLLRLSHPNIIKLKEIFETPTEISLVLELVTGGELFDRIVEKGYYSERDAADAVKQILEAVAYLHENGIVHRDLKPENLLYATPAPDAPLKIADFGTPGYCAPEILRGCAYGPEVDMWSVGIITYILLCGFEPFYDERGDQFMFRRILNCEYYFISPWWDEVSLNAKDLVRKLIVLDPKKRLTTFQALQHPWVTGKAANFVHMDTAQKKLQEFNARRKLKAAVKAVVASS
2W4O_1_k12
1
-8.9
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753
P00698
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7OU7_1_k12
0
-3.5
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679
A2SXS5
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5DB2_1_k12
0
-2
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