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
8172
Q83AY0
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5U56_2_k12
0
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679
Q04771
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5S7V_3_k12
0
-1.9
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174
P14779
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4LYK_1_k12
0
-3.2
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8117
P19926
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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QTVPEGYQLQQVLMMSRDNLRAPLAVLEQSTPNKWPEWDVPGGQLTTKGGVLEVYMGHYMREWLAEQGMVKSGECPPPYTVYAYANSLQRTVATAQFFITGAFPGCDIPVHHQEKMGTMDPTFNPVITDDSAAFSEQAVAAMEKELSKLQLTDSYQLLEKIVNYKDSPACKEKQQCSLVDGKNTFSAKYQQEPGVSGPLKVGNSLVDAFTLQYYEGFPMDQVAWGEIKSDQQWKVLSKLKNGYQDSLFTSPEVARNVAKPLVSYIDKALVTDRTAPKITVLVGHDSNIASLLTALDFKPYQLHDQNERTPIGGKIVFQRW...
6RMR_3_k12
0
-3.4
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8117
P14340
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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NLDIIGKRIEKIKQEHETSWHYDQDHPYKTWAYHGSYETKQTASSMVNGVVRLLTKPWDIIPMVTQMAMTFKEKVDTRTQEPKEGTKKLMKITAEWLWKELGKKKTPRMCTREEFTRKVRSNAALGAIFNKWKSAREAVEDSGFWELVDKERNLHLEGKCETCVYNMMSRAIWYMWLGARFLEFEALGFLNEDHWFSRENSLSGVEGEGLHKLGYILRDVSKKEGGAMYADDTAGWDTRITLEDLKNEEMVTNHMEGEHKKLAEAIFKLTYQNKVVRVQRPTTVMDIISRRDQRGSGQVVTYGLNTFTNMEAQLIRQMEG...
7HKM_2_k12
0
-2.7
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s692
Q28811
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)C1=C(N2)C(O)NC(O)N1
MdNdPcKvRqIkRdAwLpKdSaGfKqQfGwDlGaPaVeVeYeWaMeSdRfDaQlRaAdEpDqNfWpAqLlLqFvSsRqAvIvAcKvEvAsNvVyPhVyVeVyVeFyCeLpTeDpEcFpLlElAaGaIlRlQqYvEcFlMlLlKvGaLnQvEvLrEqVvSvLlSvRvKlKlIhPhSyFaFyLhRyGyDqPlGlEvKpIvSlRvFcVcKvDvYrNvAhGrTeLyVeTyDeFdSdPlLdRpIvKvNvQvWsIcEvKsVnIvSvGrIdSrIhPiFyFmEyVgDhAsHqNaVlVdPrClWcEqAlSdQvKaHqEdYqAaAlHvTv...
MNPKRIRALKSGKQGDGPVVYWMSRDQRAEDNWALLFSRAIAKEANVPVVVVFCLTDEFLEAGIRQYEFMLKGLQELEVSLSRKKIPSFFLRGDPGEKISRFVKDYNAGTLVTDFSPLRIKNQWIEKVISGISIPFFEVDAHNVVPCWEASQKHEYAAHTFRPKLYALLPEFLEEFPELEPNSVTPEVETLSDVLETGVKALLPERALLKNKDPLFEPWHFEPGEKAAKKVMESFIADRLDSYGALRNDPTKNMLSNLSPYLHFGQISSQRVVLEVEKAESNPGSKKAFLDEILIWKEISDNFCYYNPGYDGFESFPSWA...
7VJ7_2_k12
1
-11.4
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s967
P18031
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COc1ccc([C@H]2NSC(C)=C2[C@@H](O)NC(=[NH2+])NCc2cc(Cl)c(N)c(Cl)c2)cc1
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FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDD...
4FSE_1_k12
1
-9.7
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78225854
P27037
[OH0][CH2][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][CH1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][Ring1][=Branch2]
CC1C(=O)OC2=C1C=COC2
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RVEAARNVHIVGSGDTTVVLGHGFGTDQSVWKHLVPYLVDSYRVLLYDNMGAGSTNPEYFHFERYSTLQGYAHDLLVILHEFNIRSCIFVGHSLSAMTGAIASIIRPDLFQKIVMLSASPRFLNTADYLGGFEPADVEQLAGAIEANYKSWVSGFAPMVVGGDMDSVAVQEFSRTLFNMRPDIARSVFRTIFTSDLRDYLGRVTVPCHIIQSSRDMAVPVSVAGYIHNRVGGRSVVEVMNTEGHLPQLSAPEVAIPVLLRHIKNDID
5DNU_3_k12
1
-7.1
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679
P15379
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5SBO_1_k12
0
-1.9
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753
Q5R651
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5XY9_2_k12
0
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6950271
Q5TJG6
[OH0][Branch1][Branch2][CH2][C@H1][Branch1][C][CH3][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)COC[C@H](C)O
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5O3I_1_k12
0
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s683
P04629
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CC1NC=C(NC(=O)NCc2ccccc2C(F)(F)F)C(c2ccccc2)N1
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5KMN_2_k12
1
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s612
P11597
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2OBD_5_k12
1
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996
P29373
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
Oc1ccccc1
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GIVEQCCTSICSLYQLENYCNFVNQHLCGSHLVEALYLVCGERGFFYTPKT
3V1G_1_k12
0
-4.2
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174
P00489
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PNV_1_k12
0
-3.4
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s927
P29017
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4DPW_1_k12
1
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82313
Q6P9V9
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2VS4_2_k12
2
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134258658
Q5T0W9
[CH0][Branch2][Ring1][Ring1][CH0][=CH1][NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH0][Ring1][=Branch2][CH3][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch2][Ring1][Ring1][C@@][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH2][CH2][Ring1][#Branch2][CH1][=CH1]...
COc1cc(-c2cn(C)c(=O)c(C)c2C)ccc1C1(N2CCN(C)CC2)CC1
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8AG2_1_k12
1
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s1023
P0A2K1
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CCCCCCCCC=CCCCCCC(=O)OC[C@H](O)CO
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4UXZ_2_k12
2
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71664586
Q3L887
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CO[C@H]1CC[C@H](OC)[C@@H](NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
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4JHZ_1_k12
1
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14295338
Q62986
[CH0][Branch1][Ring1][OH0][H][=CH0][CH1][=CH0][Branch1][N][CH2][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][CH1][=CH0][Ring1][#C][CH2][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][=Branch2][Ring1][Ring1][=CH1][CH0][Branch1][N][CH2][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][=CH1][Ring1][#C][CH2][CH0]...
O=P(O)(O)Cc1cc2c(O)c(c1)Cc1cc(CP(=O)(O)O)cc(c1O)Cc1cc(CP(=O)(O)O)cc(c1O)Cc1cc(CP(=O)(O)O)cc(c1O)C2
AdGaSaAqKvKlGlAvTvLvFcKvTvRaCpLpQqCqHeTaVaEeKvGvGdPdHgKgVvGhPyNhLcHaGpIlFqGqRqHwSfGpQpAdEpGpYdSdYwTdDpAlNrIrKvKlNgVdLrWdDdElNvNvMvSqEvYcLqTqNaPvKcKvYsIrPpGpTgKpMpApFhGgGhLdKpKdEpKsDnRsNrDnLnIvTvYnLrKvKvAsTnEd
AGSAKKGATLFKTRCLQCHTVEKGGPHKVGPNLHGIFGRHSGQAEGYSYTDANIKKNVLWDENNMSEYLTNPKKYIPGTKMAFGGLKKEKDRNDLITYLKKATE
5NCV_1_k12
2
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s69
Q96KQ7
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7M9S_1_k12
1
-9.9
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8117
Q9UKK9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6QAZ_1_k12
0
-2.7
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753
O88427
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3IA2_1_k12
0
-4.2
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s525
P0AEX9
[ClH0][CH0][=CH0][CH0][=CH0][Branch1][=C][NH0][Branch1][C][H][NH0][Branch1][C][CH3][CH1][Ring1][#Branch1][CH2][CH3][C@@H1][Branch1][O][CH2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][OH0][CH2][CH2][CH2][CH2][NH0][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch2][Ring1][Branch2][CH2][CH2][C...
CCC1C2=C(NN1C)[C@@H](CCN1CCOCC1)OCCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c2c31
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8T6F_3_k12
1
-11.5
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8076
P0DOX7
[CH2][Branch1][Ring2][OH0][CH2][CH3][CH2][OH0][H]
CCOCCO
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8CAY_1_k12
0
-2.3
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s852
Q76LV2
[NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][CH2][SH0][CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring1][#Branch2][CH3][Branch1][C][H][NH0][Branch2][Ring1][Ring2][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH0][...
COc1ccc(CNNC(=O)CSC2Nc3ccccc3N2C)c(OC)c1OC
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7WVA_1_k12
1
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72706070
P22734
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CCCCCCC(=O)O[C@H](COC(C)=O)CO[P@@](=O)(O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@@H](COC(C)=O)OC(=O)CCCCCC
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TNFAINFLMGGVSAAIAKTAASPIERVKILIQNQDEMIKQGTLDKKYSGIVDCFKRTAKQEGLISFWRGNTANVIRYFPTQALNFAFKDKIKLMFGFKKEEGYGKWFAGNLASGGAAGALSLLFVYSLDFARTRLAADAKSARQFNGLTDVYKKTLKSDGIAGLYRGFMPSVVGIVVYRGLYFGMFDSLKFLLGWVVTTGASTCSYPLDTVRRRMMMTSGQAVKYNGAIDCLKKIVASEGVGSLFKGCGANILRSVAGAGVISMYDQLQMILFGKKF
4C9J_1_k12
0
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90263
P80457
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCO
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6SXV_1_k12
0
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92824
P13369
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8CGC_2_k12
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444205
P06820
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2FA7_1_k12
0
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6613
P9WPA7
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CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O
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3AF3_2_k12
2
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1567
P51643
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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3RBS_1_k12
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176
P42330
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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8H7E_1_k12
0
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s488
Q9I685
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][Branch1][Ring2][CH2][OH0][H][=CH1][CH1][=CH1][Ring1][=N]
NC1NC=CC=C1CO
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8CFD_3_k12
2
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s710
Q9K9T7
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7YOP_1_k12
1
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444205
P03474
[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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8HRD_1_k12
0
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284
Q9Y233
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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4M6N_1_k12
0
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s638
O60885
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ONC1=CC=C2CC(C3=C(C4=CCNC=C4)NC(C4CCNCC4)N3)=CC=C21
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4O7C_2_k12
1
-10.3
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s17
Q9UGL1
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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5FUP_2_k12
2
-5.5
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108042
P56419
[CH1][=Branch1][P][=CH1][CH0][=Branch1][C][=OH0][OH0][CH2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2]
O=C(C=Cc1ccc(O)c(O)c1)OCCc1ccccc1
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4E9A_2_k12
1
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s108
Q3UZZ6
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OS(O)(O)O)[C@@H](OP(=O)(O)O)[C@H]3O)C2NCN1
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DVFRRELVDVEGIPLFWSIAEHWSQVESFEARPDDILISTYPKSGTTWVSEILDLIYNNGDAEKCKRDAIYKRVPFMELIIPGITNGVEMLNNMPSPRIVKTHLPVQLLPSSFWKNDCKIIYVARNAKDVVVSYYYFYQMAKIHPEPGTWEEFLEKFMAGQVSFGPWYDHVKSWWEKRKEYRILYLFYEDMKENPKCEIQKILKFLEKDIPEEILNKILYHSSFSVMKENPSANYTTMMKEEMDHSVSPFMRKGISGDWKNQFTVAQYEKFEEDYVKKMEDSTLKFRSE
2ZYU_3_k12
1
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8141
P02945
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCCC
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5B6V_5_k12
0
-3.4
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s172
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7Q7O_4_k12
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12396109
P14779
[CH0][Branch1][Branch2][CH2][NH0][Branch1][C][H][CH2][CH3][=CH1][CH1][=CH1][CH0][=CH0][Ring1][O][CH1][=CH1][NH0][Ring1][Branch1][H]
CCNCc1cccc2[nH]ccc12
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AIRKKLVIVGDGACGKTCLLIVFSKDQFPEVYVPTVFENYVADIEVDGKQVELALWDTAGQEDYDRLRPLSYPDTDVILMCFSIDSPDSLENIPEKWTPEVKHFCPNVPIILVGNKKDLRNDEHTRRELAKMKQEPVKPEEGRDMANRIGAFGYMECSAKTKDGVREVFEMATRAALQA
7G86_1_k12
0
-4.5
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679
P96711
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
VdTfAaSeIaDeLvQqSaVdSfYlTvDsLvAvTvQvLvNvDpVaSdDqFvGfKgMwIyIwLyKdDdNpGnFdNiRdQtVwHtVkShMwDdKpRqTeKwIeQdLeDqNhEwNtVkRtLkFiNdGtRpDpKvDqSqTwNiFkIiLdGtDqEfFkAiVwLiRwFgYdRdNpGnEwSiIkSiYkIiAfYtKdEdAqQvMvMqNqEvIvAlEcFvYvAcAvPlFcKvKvTqRvAdIpNcEvKvEvAaFkEdCfIhYfDhSpRpTpGvKtYgPgVrSiVmKmIgNrVlDvKvAvKcKvIrLsNvLdPdEfCaDfYqIaNqDqYeId...
VTASIDLQSVSYTDLATQLNDVSDFGKMIILKDNGFNRQVHVSMDKRTKIQLDNENVRLFNGRDKDSTNFILGDEFAVLRFYRNGESISYIAYKEAQMMNEIAEFYAAPFKKTRAINEKEAFECIYDSRTGKYPVSVKINVDKAKKILNLPECDYINDYIKTPSEPKTVYVICLRENGSTVYPNEVSAQMQDAANSVYAVHGLKRYVNLHFVLYTTEYACPSGNADEGLDGFTASLKANPKAEGYDDQIYFLIRWGTWDNNILGISWLNSYNVNTASDFKASGMSTTQLMYPGVMAHELGHILGANHADDPKDLMYSKYT...
7POU_1_k12
0
-2.1
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447467
Q9C5U0
[C@H1][Branch1][O][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][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][=Branch2]
O=P(O)(O)OC[C@H]1O[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O
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DDQVKKIDKYLYAMRLSDETLIDIMTRFRKEMKNGLSRDFNPTATVKMLPTFVRSIPDGSEKGDFIALDLGGSSFRILRVQVNHEKNQNVHMESEVYDTPENIVHGSGSQLFDHVAECLGDFMEKRKIKDKKLPVGFTFSFPCQQSKIDEAILITWTKRFKASGVEGADVVKLLNKAIKKRGDYDANIVAVVNDTVGTMMTCGYDDQHCEVGLIIGTGTNACYMEELRHIDLVEGDEGRMCINTEWGAFGDDGSLEDIRTEFDREIDRGSLNPGKQLFEKMVSGMYLGELVRLILVKMAKEGLLFEGRITPELLTRGKFN...
4FOI_3_k12
1
-7.7
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8172
O66905
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6XTF_3_k12
0
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46936585
Q09138
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O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@H]2F)c(=O)[nH]1
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1W4Q_1_k12
2
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8172
Q60317
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3G0T_2_k12
0
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64960
P05656
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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5FKC_2_k12
2
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s10
Q96MU7
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C[C@H](O)[C@H](O)C1=CNC2=C(N1)C(=O)N[C@@H](N)N2
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1DR6_1_k12
1
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s700
P02945
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][=CH1][CH0][=CH0][Branch1][=Branch2][CH1][=CH0][Ring1][=Branch1][CH0][Ring1][N][=OH0][NH0][Branch1][C][H][CH1][Branch1][#C][NH0][Branch1][C][H][CH2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][NH0][Ring2][Ring1][Ring2][H]
O=C1NCNc2cc3c(cc21)NC(NCCN1CCOCC1)N3
RdPaRlFwSdFwSdIwAqAfRfEfGqKqAfRtTwGtTwIiEdMaKpRlGfViIaRtTwPlAaFeMaPqVeGdTeAqAlThVsKpAlLdKqPlEvTlVlRvAvTlGpAhDqIeIhLeGyNeTlYqHvLvMcLvRpPpGrAlEqRvIcAlKvLvGpGaLsHcSvFvMrGvWhDrRgPaIyLeTyDeSqGnGqYvQvVqMvSvLpSwTaKdQdSdElEqGaVtTdFtKcHdMgLrSgPqElRnSsIlEvIsQcHvLsLnGvShDaIeVyMeAqFdDaEdCqTdPaYpPpAdTdPqSvRsAqAqSvSrMlEvRsSlMlRvWsAn...
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSTKQSEEGVTFKHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGE...
4Q4R_2_k12
1
-9
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753
Q63707
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
RdPvElSlEvLlIlRlQvSlWcRvVvVcSvRvSpPqLlEvHlGlTlVqLlFqAvRqLlFcAvLvEpPvSvLcLqPqLlFdQdYdNpGnRdQgFdSpSdPsEvDvSlLvSvSdPpEvFsLsDvHvIsRsKvVvMsLvVvIvDvAvAlVsTvNvVvEpDpLnSvSvLcElEvYvLlTlSvLvGlRlKvHcRvAvVsGpVdRdLlSvSsFlSvTsVsGlEvSsLnLlYvMsLsEcKvSvLqGpPvDsFcTdPpAsTvRsTvAsWsSvRvLsYsGvAvVsVsQvAsMsScRcGnWvDvGd
RPESELIRQSWRVVSRSPLEHGTVLFARLFALEPSLLPLFQYNGRQFSSPEDSLSSPEFLDHIRKVMLVIDAAVTNVEDLSSLEEYLTSLGRKHRAVGVRLSSFSTVGESLLYMLEKSLGPDFTPATRTAWSRLYGAVVQAMSRGWDG
6I40_3_k12
0
-2.3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s450
P16932
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][Ring1][CH2][NH0][Branch1][C][H][C@@][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][Ring1][#Branch1][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][O]
CC1NC=C(COP(=O)(O)O)C(CNC2(C(=O)O)CC2)=C1O
LdNqDpDpApTvFvWvRvNvAcRvQvHdLdVdRdYdGdGdTdFdEdPsMfIaIfEdRdAwKdGfSqFwVtYaDtApDvGrRfAtIfLrDnFqTcSlGvQvMlSfAqVqLqGtHpCpHdPvEvIlVvScVlIlGvEvYcAvGpKpLfDfHfLdFdSvGvMdLaSdRpPlVlVvDvLlAqTcRvLvAcNvIpTdPdPdGfLwDrRgAkLwLkLfSfTaGqAlElSqNvEvAlAvIlRvMlAlKcLlVvTvGvKfYhEaIeVeGeFaAlQlSaWqHrGdMdTdGqAvAnAvSlArThYnSqAdGdRpKpGdVpGdPdAhAdVd...
LNDDATFWRNARQHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQ...
1D7R_1_k12
2
-6.7
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1567
Q9QXF8
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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1R8Y_1_k12
0
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753
P04825
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4XNA_1_k12
0
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174
O14230
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3EZ3_2_k12
0
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8117
P39138
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6I24_2_k12
0
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174
Q04771
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5EP3_3_k12
0
-2
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s59
P13513
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7CVX_1_k12
1
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679
P50869
[OH0][=S@@][Branch1][C][CH3][CH3]
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5ODX_2_k12
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4369116
P29473
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3DQS_4_k12
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s139
P43423
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7QW5_1_k12
1
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s165
P36945
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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3GO6_2_k12
1
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444205
Q12737
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2XLL_1_k12
0
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s713
P49841
[NH0][Branch1][#C][CH2][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring2]
OCCN1CCN(CCCS(O)(O)O)CC1
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9CJ0_1_k12
0
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753
P54191
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3BFB_1_k12
0
-3.1
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3776
Q28399
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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3L0T_1_k12
0
-2.9
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101977
P68082
[CH2][Branch1][Branch2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][C@@H1][Branch1][C][CH3][CH2][CH2][OH0][H]
CC(C)=CCC[C@@H](C)CCO
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6PEL_1_k12
2
-6.1
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119411
Q99Y92
[PH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCP(CCC(=O)O)CCC(=O)O
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3T92_2_k12
0
-3.5
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679
Q9NUW8
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7UFZ_3_k12
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447053
Q79FX8
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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8PMS_1_k12
0
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s45
P00489
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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1E1Y_3_k12
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s115
P07711
[C@@H1][Branch2][Ring1][#Branch1][CH0][Branch2][Ring1][C][NH0][Branch1][C][H][C@@][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH2][CH2][Ring1][#Branch1][=OH0][NH0][Branch2][Ring1][#C][CH0][=Branch1][C][=OH0][C@@][Branch2][Ring1][Ring1][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][...
NCC1(NC(=O)[C@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(C(F)(F)F)cc3)CC2)CC1
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APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFEDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV
2YJ9_1_k12
1
-8.5
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8117
P72158
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MKIGIIGAGQLARMLSLAGTPLGLEFHCLGKNGDCAEEVVKTVTDIELTKVNDVVAWAKQFDVITFENENISHELIKAINHEVSVYPSAKAIAISQDRLLEKSFMQDHGIATAKFVNIDSLAKLQSAVDDHGLPAILKTRRFGYDGKGQFVIRSQEDITKAWDVLKDAPDGLIYEAFVDFDYEVSQICTADLKGNIAFYPLARNTHKQGIIVESEAPFENVVLAEKAQQIAKILVKEFAYVGTLAIEFFVKGDELIVNEIAPRVHNSGHWSIDGAVTSQFENHVRAIAGLILGDTTSRKTVMLNCIGGMPATKDLAALDR...
4MA0_1_k12
0
-3.3
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82313
P0DTC1
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679
P27708
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSdEvDcMfLqNpPhNdYsEvDvLsLvIvRvKdSdNqHvNsFiLwViQgAdGpNpVdQtLwRgVfIpGdHwSdMdQqNaCgViLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSsCfGqStVwGtFwNdIcDdYdDrCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
7GKX_1_k12
0
-1.9
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176
P13988
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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LFPPQWICCDIRYLDVSILGKFAVVMADPPWDIPYGTLTDDEMRRLNIPVLQDDGFLFLWVTGRAMELGRECLNLWGYERVDEIIWVKTNQLQRIIGHWLNHGKEHCLVGVKGNPQGFNQGLDCDVIVAEVRSTSHKPDEIYGMIERLSPGTRKIELFGRPHNVQPNWITLGNQLDGIHLLDPDVVARFKQRYPDGIIYCQHFVDTGHRPQNFIRDVELIRLKDELIAKSNTPPMYLQADIEAFDIRELTPKFDVILLEPPLEEYYRETKCWTWDDIMKLEIDEIAAPRSFIFLWCGSGEGLDLGRVCLRKWGYRRCEDI...
7O0Q_1_k12
0
-2.6
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s681
Q92PX0
[ClH0][CH0][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][C@H1][Branch2][Ring1][=N][CH0][Branch2][Ring1][Branch2][NH0][Branch1][C][H][CH0][=CH0][CH0][=Branch1][=Branch2][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2][=OH0][CH2][NH0][Branch2][Ring1][C][S@][=Branch1...
C[C@@H]1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)NC3=c4ccccc4=CNC3)C2)C1
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDcMqLaNpPhNdYsEvDvLsLvIvRpKdSdNqHvNsFiLwViQgAdGpNpVdQtLwRgVfIpGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGsShPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIcDdYdDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGSGFRKMAFPSGKVEGCMV...
7GKS_2_k12
1
-8.4
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s921
P13922
[NH0][Branch1][C][H][CH1][Branch1][Ring1][CH2][CH3][CH0][Branch2][Ring1][O][CH2][CH0][=CH1][CH0][Branch1][S][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][CH0][Branch1][C][OH1][=OH0][CH1][=CH1][Ring1][=Branch2][=CH1][CH1][=CH1][Ring1][#C][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Ring2][Ring1]...
CCC1NC(N)NC(N)=C1Cc1cccc(-c2ccc(C(=O)O)cc2)c1
QdVlCcDvVlFfDvIeYaAeIeCaAeCfCeKaVaEpSdNvEdVaFdNdNpYqTrFtRwGfLgGpNaKpGlVgLgPqWdKdCdIfSvLvDvMvKvYvFvRvAcVvTqTwYdVfNdEpSvKcYqEvKvLnKqYcKsRlCcKvYvLvNvKhEdThVlDlLeQgNaVeVeVeMeGeRpTsNvWvEvSsIpPdKpKvFcKpPpLpSpNrRyIqNaVeIyLaSyRqTpLdKdKcEvDvFhDdEpDsVhYyIyIdNdKdVdEvDvLvIsVvLvLsGsKnLdNhYyYgKhCyFyIyLhGdGdSqVvVsYqQvEvFcLvEvKvKvLsIh...
QVCDVFDIYAICACCKVESNEVFNNYTFRGLGNKGVLPWKCISLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETVDLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFILGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNDDEEEDDFVYFNFNKENKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNT...
8JFC_2_k12
1
-9.1
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753
P02945
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdTaLeSeIeLeVaAeHaDeLpQqRqVfIgGaFaEpNlQhLgPqWdHqLaPvNvDvLvKvHvVvKcKvLvSaTaGvHeTeLeVeMeGeRdKsTnFcEvSsIvGpKdPdLdPpNrRhRaNyVeVyLeTdScDdTpSpFdNdVdEpGrVhDhVyIdHdSdIpEvDvIvYvQvLdPdGdHhVyFyIhFyGdGdQqTvLvFlEvEvMpIvDvKpVhDfDkMyYwIyTkVyIfEhGdKdFgRdGhDdTgFgFhPdPdYdTdFcEvDfWwEdVfApSdSkVaEwGdKdLaDdEpKrNgThItPtHiTiFiLtHiLiIgRgKdKdLd...
MTLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRKKLVPR
6PRA_2_k12
0
-3.4
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31275
P03442
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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LTACPEESPLLVGPMLIEFNIPVDLKLVEQQNPKVKLGGRYTPMDCISPHKVAIIIPFRNRQEHLKYWLYYLHPILQRQQLDYGIYVINQAGESMFNRAKLLNVGFKEALKDYDYNCFVFSDVDLIPMNDHNTYRCFSQPRHISVAMDKFGFSLPYVQYFGGVSALSKQQFLSINGFPNNYWGWGGEDDDIYNRLAFRGMSVSRPNAVIGKTRHIRHSRDKKNEPNPQRFDRIAHTKETMLSDGLNSLTYMVLEVQRYPLYTKITVDIGTPS
1TW1_2_k12
0
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66563668
Q16539
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O=C(c1ccc(C(F)(F)F)cc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
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4EH9_2_k12
1
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679
P9WPP7
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4G1X_1_k12
0
-1.9
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444527
Q5XLE4
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1WHS_1_k12
0
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174
P30656
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6DPH_1_k12
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753
Q92PX0
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OCC(O)CO
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3KCX_1_k12
0
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79025
O29370
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7C6G_4_k12
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P0DUV9
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5JJM_1_k12
0
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83087
B2RWS6
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CC(=O)Nc1cccs1
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6PGU_2_k12
2
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s69
P48026
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KFKIRPATASDCSDILRLIKELAKYEYMEDQVILTEKDLQEDGFGEHPFYHCLVAEVPPEGHSIVGFAMYYFTYDPWIGKLLYLEDFFVMSDYRGFGIGSEILKNLSQVAMKCRCSSMHFLVAEWNEPSINFYKRRGASDLGWRLFKIDKEYLLKMAAKFKIRPATASDCSDILRLIKELAKYEYMEDQVILTEKDLQEDGFGEHPFYHCLVAEVPKEHWTPEGHSIVGFAMYYFTYDPWIGKLLYLEDFFVMSDYRGFGIGSEILKNLSQVAMKCRCSSMHFLVAEWNEPSINFYKRRGASDLGWRLFKIDKEYLLKM
3BJ8_1_k12
1
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679
P02768
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7WLF_2_k12
0
-2.4
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s325
Q9H930
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH1][=CH1][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1C=COCC1
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NSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIFHNHKEFYREDKFTRLGIQVQDIFEKNFRNIFAIQETSENSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIF...
5PWW_1_k12
0
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s45
P0AEX9
[N@@+1][Branch1][C][H][Branch1][C][H][CH2][N@+1][Branch1][C][H][Branch1][C][H][CH1][=CH1][Ring1][=Branch2]
C1=C[NH2+]C[NH2+]1
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VGTLVASVLPATVFEDLAYAELYSDPPGLTPLPEEAPLIARSVAKRRNEFITVRHCARIALDQLGVPPAPILKGDKGEPCWPDGMVGSLTHCAGYRGAVVGRRDAVRSVGIDAEPHDVLPNGVLDAISLPAERADMPRTMPAALHWDRILFCAKEATYKAWFPLTKRWLGFEDAHITFETDSTGWTGRFVSRILIDGSTLSGPPLTTLRGRWSVERGLVLTAIVL
4U89_1_k12
0
-2.1
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