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
s718
P07148
[CH0][Branch2][Ring2][Ring2][CH0][=CH1][CH1][=CH0][Branch2][Ring1][Branch2][C@][Branch1][Ring1][OH0][H][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH0][Ring1][P][FH0][=CH1][CH1][=CH0][Branch2][Ring1][Branch2][CH2][NH0][CH2][CH2][NH0][Branch1][=N][CH2...
OC(c1ccc(-c2ccc(CN3CCN(CC4=CCNC=C4)CC3)cc2)c(F)c1)(C(F)(F)F)C(F)(F)F
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ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAA
6NWT_1_k12
1
-11.4
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8117
P03367
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4I3Y_1_k12
0
-3.1
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s5
Q4D3W2
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][R...
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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DDDDKKTNWLKRIYRVRPCVKCKVAPRDWKVKNKHLRIYNMCKTCFNNSIDIGDDTYHGHVDWLMYADS
3DGM_1_k12
2
-6.5
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[0,0,0,0,0,0,1,1,0,1,0,0,0,1,1,1,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,0,0,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0]
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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]
[0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,1,1,1,1,0,1,0,0,1,1,1,1,0,0,1,1,0,0,1,1,0,0,0,0,0,0,1,1,0,0,1,1,0,0,0,1,1,0,0,1,0,0,1,0,1,0,0,1,0,0,1,1,0,0,1,0,0,0,1,0,0,0,0,0,0]
8172
P06276
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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DIIITTKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQPLTKWSGIWNATKYANSCMQNIDTSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVMVWIYGGGFQTGTSSLPVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALKWVQDNIAAFGGDPNRVTLFGESAGAASVSLHLLSPGSHPLFTRAILQSGSANAPWAVMSPEEARNRTLNLAKLLGCSRENETEIIKCLRNKDPQEILDNEAFVVPYSTPLSVNFGPTVDGDFLTDMPDTLLELGQFKKTQILVGVN...
6EMI_3_k12
0
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753
O88427
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4M0W_1_k12
0
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s13
P05310
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CNCc1ccc2c(c1)C[C@@H](CNC(N)=[NH2+])[C@H]2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1
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6UT1_3_k12
1
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439407
Q9Y253
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O[C@H]1CSSC[C@@H]1O
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2VJ0_2_k12
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753
P0DOX7
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OCC(O)CO
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8BSO_3_k12
0
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127702
P03369
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OC1(c2ccc(Cl)cc2)CCN(CCCC2(c3ccc(F)cc3)SCCS2)CC1
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2AID_1_k12
1
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s74
P00511
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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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ARTLGVGKAIAVLTSGGDAQGMNAAVRAVVRVGIFTGARVFFVHEGYQGLVDGGDHIREATWESVSMMLQLGGTVIGSARCKDFREREGRLRAAHNLVKRGITNLCVIGGDGSLTGADTFRSEWSDLLSDLQKAGKITAEEATRSSYLNIVGLVGSIDNDFCGTDMTIGTDSALHRITEIVDAITTTAQSHQRTFVLEVMGRHCGYLALVTSLSCGADWVFIPECPPDDNWEDHLCRRLSETRTRGSRLNIIIVAEGAIDRNGKPITSEGVKDLVVRRLGYDTRVTVLGHVQRGGTPSAFDRILGSRMGVEAVMALLEGT...
3O8N_1_k12
1
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s828
Q60737
[NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][C@@H1][Branch1][Ring1][OH0][H][CH1][=CH0][Ring1][N][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)C1=C[C@H](O)NC(O)N1
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7T5Y_1_k12
1
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702
P11413
[OH0][Branch1][C][H][CH2][CH3]
CCO
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PNTISGSNNTVRSGSKNVLAGNDNTVISGDNNSVSGSNNTVVSGNDNTVTGSNHVVSGTNHIVTDNNNNVSGNDNNVSGSFHTVSGGHNTVSGSNNTVSGSNHVVSGSNKVVTD
3ULT_1_k12
0
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174
P04058
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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YFDNESINEDIKNYIQRRIKAYGDLRYSYLVMNKKTPLHPTIISNYPLDWVKKYKKNSYHLIDPVILTAKDKVAPFAWDDNSVINKKSAVFKLAREYNIVNGYTFVLHDNSNNMATLNISNGSDDSISFDESIEINKEKIQMLLILTHEKMLGLYQSNSDKN
5L07_2_k12
0
-2.5
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72771092
Q14145
[CH3][CH0][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][CH2][CH2][NH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][C@@H1][CH2][CH2][CH2][CH2][C@@H1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@@H1][Ring2][Ring1][C][CH2][NH0][CH2][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][Ring1]...
Cc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)[C@@H]2CN1Cc2ccccc2C1=O
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RLIYTAGGYFRQSLSYLEAYNPSDGTWLDLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTLE
4L7D_2_k12
1
-11.1
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8141
P02945
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCCC
IdTvGvRdPlElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAsFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTvIsLvAlLlVnGvAlDsGnIlMlIsGvTlGlLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSpMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5H2N_5_k12
0
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5K90_1_k12
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6MGQ_1_k12
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176
P26358
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7XFY_5_k12
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445395
P42556
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6Q8X_1_k12
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s658
P11609
[CH2][Branch1][O][CH2][CH2][C@H1][Branch1][Ring2][CH2][CH1][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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ESAWGPAATIAARQSATGTKTDTPIQKVPQSISVVTAEEMALHQPKSVKEALSYTPGVSVGTRGASNTYDHLIIRGFAAEGQSQNNYLNGLKLQGNFYNDAVIDPYMLERAEIMRGPVSVLYGKSSPGGLLNMVSKRPTTEPLKEVQFKAGTDSLFQTGFDFSDSLDDDGVYSYRLTGLARSANAQQKGSEEQRYAIAPAFTWRPDDKTNFTFLSYFQNEPETGYYGWLPKEGTVEPLPNGKRLPTDFNEGAKNNTYSRNEKMVGYSFDHEFNDTFTVRQNLRFAENKTSQNSVYGYGVCSDPANAYSKQCAALAPADKG...
2FCP_4_k12
0
-4.3
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174
P02763
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4F8C_1_k12
0
-3.2
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753
Q29092
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SNAASGGRALRVLVDMDGVLADFEGGFLRKFRARFPDQPFIALEDRRGFWVSEQYGRLRPGLSEKAISIWESKNFFFELEPLPGAVEAVKEMASLQNTDVFICTSPIKMFKYCPYEKYAWVEKYFGPDFLEQIVLTRDKTVVSADLLIDDRPDITGAEPTPSWEHVLFTACHNQHLQLQPPRRRLHSWADDWKAILDSKRP
4L6A_2_k12
0
-3.6
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753
Q5W271
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3PPI_1_k12
0
-3.6
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174
P00431
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7ADT_1_k12
0
-2.3
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s486
P30140
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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GGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVHLHVLGGRQMHWPPGRPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVHLHVLGGRQMHWPPG
5KLZ_2_k12
1
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163196896
Q6DHI5
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7EQF_1_k12
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181567
Q5J1R4
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O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12
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6XAK_3_k12
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753
P0CG30
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HMLTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLGVNG
6TD1_2_k12
0
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8117
B2VH50
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8CO4_1_k12
0
-3.4
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174
Q04771
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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RDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S7J_1_k12
0
-2.9
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6994279
P24941
[C@@H1][Branch1][Branch1][CH2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][OH0][H]
OCC[C@@H](O)CO
AdLaLkLdQfEpApQdAfGfFwCaRdVwDqGaTdIfDdNaNpHaTpGdFfTdGdSpGgFwAhNdThNdNlAaQfGfAtAkVtVkWtAkIkDaAaTqSaSkGaRkRkTkLkTkIwRkYfAaNaGcGdTdAfNwRfNkGwSwLkVdIkNpGvGnSpNqGdNiYdTiVwStLgPgThTqGnAhWrTrTgWiQdTiAtTiIdDiVgDiLdVhQhGtNmNiImViQmLiStAtTrTdAsEgGtLhPtNtItDrSiLmSdViVdGdGhTdVmRdAgGhNdCdGd
ALLLQEAQAGFCRVDGTIDNNHTGFTGSGFANTNNAQGAAVVWAIDATSSGRRTLTIRYANGGTANRNGSLVINGGSNGNYTVSLPTTGAWTTWQTATIDVDLVQGNNIVQLSATTAEGLPNIDSLSVVGGTVRAGNCG
2W87_1_k12
0
-3.7
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753
P9WQ25
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
FdFdRdTlRpDvRaPdLwRdPqGaDdPqYpPdLaGaSwNdWfIdEpDpDqDqGwViNkFhSkLaFfSfEqNfAfEpKwVkEkLkLaLwYdSdLpTpNdQqKqYgPgKpEdIiIhEtVqKdNhKdTdGhDrImWgHmViFiVhPhGnLdRhPfGlQtLwYiAwYmRfVtYhGgPdYpKaPlEqLqGqLqRqFaNaPrNlKaVtLaIeDrPlYqAfKqAaIwNfGaSaVfIpWdNdDcAqVqFaGqYaKrIqGvDdQpNpQaDlLrThYgDrErRhDrSrGrEnYgVhPtKtSgVtVgIeNdPlYdFdEdWlDvDvEpDpFd...
FFRTRDRPLRPGDPYPLGSNWIEDDDGVNFSLFSENAEKVELLLYSLTNQKYPKEIIEVKNKTGDIWHVFVPGLRPGQLYAYRVYGPYKPELGLRFNPNKVLIDPYAKAINGSVIWNDAVFGYKIGDQNQDLTYDERDSGEYVPKSVVINPYFEWDDEDFIKGKKVPLKDTVIYEVHVKGFTKLRLDLPENIRGTYEGLASEQMISYLKDLGITTVELMPVFHFIDQRFLTDKGLTNYWGYDPINFFSPECRYSSTGCLGGQVLSFKKMVNELHNAGIEVIIDVVYNHTAEGNHLGPTLSFRGIDNTAYYMLQPDNKRYY...
2VR5_3_k12
0
-3.8
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753
Q8CM25
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdLdVdVdPdNdLpMcGvNvKvDqKvAvDlRlQvKvVfMvSvDlLqVvAvLlEvSvTlLqDvMvYlRcLvDqNfNvRdYgPqTaTqEvQqGwLsRvAcLqVqSaKfPgTpVdQdPpEgPgRdNgYaRdQhDrGgYrIdRpRdLrPdQaDgPpWcGrGaDhYwQgLwLhNdPcGpQpYqShDnIiDkIiFwSqPpGaPdDvGnVdPpNpTdEpDrDiIrGiNpWsTvLvGdNdApQdPd
SLVVPNLMGNKDKADRQKVMSDLVALESTLDMYRLDNNRYPTTEQGLRALVSKPTVQPEPRNYRQDGYIRRLPQDPWGGDYQLLNPGQYSDIDIFSPGPDGVPNTEDDIGNWTLGNAQP
3G20_2_k12
0
-3.3
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177
P50199
[CH1][=Branch1][C][=OH0][CH3]
CC=O
HdLlFlDaLqSaGpKfVeAeCeIfTeGpAcSlSkGdLqGsRvRlAlAqLvTlLnAvAvAsGhAyKqVyVeGyVeAeRaRdAdDpAsLlDvNvLsCcAvEvIsGdPpAsAyAhAyVdVhAdDdVlAlSdRpDvGcLqEvRvTvVqAvDvIrSqApPsFpGhAqPgDqIeLyVeHlApAdGaVdNqTpRlEaAaApDvDrVdTdFpNvGnWlDvQvTrLcAsLrNqLaSvAsPlFvFvLnScKvAvFrVqPvEvMnRlKvKvGlWaGhRfIyVeNhFaAaSeLpQlTlTpRdAdFdPhGsGgIpAsYvGsAvTsKnGvGvIv...
HLFDLSGKVACITGASSGLGRRAALTLAAAGAKVVGVARRADALDNLCAEIGPAAAAVVADVASRDGLERTVADISAPFGAPDILVHAAGVNTREAADDVTFNGWDQTLALNLSAPFFLSKAFVPEMRKKGWGRIVNFASLQTTRAFPGGIAYGATKGGIAQLTRAMAEAWSPDGITANAIGPGFFPTELTAAVFEDDARAARNAAQTCIGRNGTLSDMDGPILFLCSDASAYVTGQVLMVDGGFTAK
6LE3_1_k12
0
-1.7
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588963
P18670
[CH0][Branch1][C][CH3][=CH0][Branch2][Ring1][C][CH2][CH2][NH0][Branch1][N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][Ring2][Ring1][Branch1][H]
Cc1[nH]c2ccccc2c1CCNC(=O)c1cccs1
AdGaRpLaPfAaCkVeVwDeCdGdTqGfYwTiKfLiGdYgAfGpNdTqEgPgQpFdIiIfPgSqCkIkAwIaKaEdSvVpMdKdGdVcDrDlLlDhFiFdIgGgDpEvArIpEdKdPdTrYtAdTiKdWrPqIdRdHpGqIdVgEpDdWlDsLvMvElRsFvMvEvQcVvIdFcKpYpLhRnAhEqPqEqDpHhYaFyLeLyTeEgPePpLpNhTaPlEvNrRlElYsTvAvEcIsMsFcEvSpFsNnVhPfGwLyYfIyAaVyQlAlVqLlAlLlAlAlSlWvTvSpRdEpRrTfLsTfGaTwVeIwDaSaGaDaGqVw...
AGRLPACVVDCGTGYTKLGYAGNTEPQFIIPSCIAIKESVMKGVDDLDFFIGDEAIEKPTYATKWPIRHGIVEDWDLMERFMEQVIFKYLRAEPEDHYFLLTEPPLNTPENREYTAEIMFESFNVPGLYIAVQAVLALAASWTSRERTLTGTVIDSGDGVTHVIPVAEGYVIGSCIKHIPIAGRDITYFIQQLLRDREVGIPPEQSLETAKAVKERYSYVCPDLVKEFNKYDTDGSKWIKQYTGINAISKKFSIDVGYERFLGPEIFFHPEFANPDFTQPISEVVDEVIQNCPIDVRRPLYKNIVLSGGSTMFRDFGRRL...
3DXK_1_k12
1
-8.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
439846
Q9Y251
[C@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@H](O)CO
HdQaSfIlAlQvHvYlHvEvRvTqKaYdDaPpEvTcIpAvSvKdRdLfDdWvAvKpQqPdVdPqFwKdEdYdKpIdGfSdAkIaDqLlKvPvYlLcQdEdTdPdDdTvNlGsQlWvWsQvRlLvSlRqLlLvFqRlSlYwGaLfTqAdRwMdPaSdMdGnNdTiVqYtLdRtAlAfPdSaAvGvGsLlYnPqAkEwVkYkVkVaSfRqGqTdPpLnLdSaPgGaLiYwNtYqQgCnRvTrHsSiLtIgHrYhWdEgSdDrVcWlQvSlLvQcEvAqClFqWnHwPvAlLsEvSqTfQgLmAkImIwVmTkAgVqFqYcRs...
HQSIAQHYHERTKYDPETIASKRLDWAKQPVPFKEYKIGSAIDLKPYLQETPDTNGQWWQRLSRLLFRSYGLTARMPSMGNTVYLRAAPSAGGLYPAEVYVVSRGTPLLSPGLYNYQCRTHSLIHYWESDVWQSLQEACFWHPALESTQLAIIVTAVFYRSAWRYEDRAYRRICLDTGHLLGNIELSAAITDYRPHLIGGFIDEAVNDLLYIDPLQEGAIAVLPLADLLDIQQNISPGCTALPSATETNYPQVPDGELLKYFHHHTQISASITGLEDKYNFPFCLKISTVSAPIYWGENLSDLEITMHKRRSTRAYNGEE...
3EO7_2_k12
0
-2.5
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174
P00517
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4HFQ_1_k12
0
-2.9
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s210
Q5XLE4
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CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O
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GMSSLPAVYIVSSARTPVGSFLGSLSSLTAPQLGAHAIKAALAKVDGLKPSDVQEVFFGNVISANVGQNPARQCALGAGLEESTICTTVNKVCASGLKAIILGAQTIMTGNADVVVAGGTESMSNAPHYLPNLRTGAKYGHQSLVDGIMKDGLTDAGKQELMGLQAEECAQDHGFSREQQDEYAIRTYEKAQAAQKAGLFDEEIAPIQLPGKPDVTVTQDEEPKNLNPEKLRAIKPAFIPGSGTVTAPNSSPLNDGAAAVVLVSEAKLKELNLKPVAKILGWGDAAQQPSKFTTAPALAIPKALKHAGVGQDAIDAFEIN...
6AQP_2_k12
2
-7
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s40
P00509
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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MFENITTAPADPILGLADLLRADERPGKIDLGMGVYNDETGKTPVLTSVKKAEQYLLENETTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSVKRVWVSNPGWPTHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRVNYSSPPAHGASVVATILSNDALRAIWEQELTDMRQRIQR...
2D7Z_1_k12
1
-7.5
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174
Q07422
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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AMGARLITGGTVYTADAQESVHARGAVLTVDDKVVAVGPAVEVEQAVQALDPAVRAELRRLDASRMMVLPGFVNAHWHEMFAMGFTMRGALRPPSDRADQVAFMGGGGDMHQISATFDRFDGLIEAMTEDEARAIAEYSMWIQLRGGVTTLGDMGSLNRPLAMVEAARRLGMRFSASTWASDAVLAPDRSRFLRTRDADTVLASFEALLGAVAADPTGRIRCRPNVSYVTNMTDELARGMAELVERHDLPFATHVGALRNEADAMRAYHGETGVRRLAEAGLVDERLMAGHSAFLDDQEQKLMLAGRAHISHSPGKYGPS...
6SJ4_4_k12
0
-2.1
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7156966
P0C0Y8
[C@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH3]
CCCC[C@H](O)[C@H](O)CO
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ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAISFFFTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGING
2J8C_2_k12
0
-4.2
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176077
Q6NSJ0
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7QQG_3_k12
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s935
O30360
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6NAB_2_k12
1
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174
Q9X6U2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5QXX_1_k12
0
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753
Q9ZDD2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5W90_1_k12
0
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445395
O34737
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6FSG_2_k12
1
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444205
Q92974
[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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1H76_1_k12
0
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AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEKAQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVK...
6PVZ_1_k12
1
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174
P9WP23
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GMRVGVLGAKGKVGATMVRAVAAADDLTLSAELDAGDPLSLLTDGNTEVVIDFTHPDVVMGNLEFLIDNGIHAVVGTTGFTAERFQQVESWLVAKPNTSVLIAPNFAIGAVLSMHFAKQAARFFDSAEVIELHHPHKADAPSGTAARTAKLIAEARKGLPPNPDATSTSLPGARGADVDGIPVHAVRLAGLVAHQEVLFGTEGETLTIRHDSLDRTSFVPGVLLAVRRIAERPGLTVGLEPLLDL
5TJZ_1_k12
0
-2.8
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444205
P20871
[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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EAKTTLFCASDAKAYEKECHNVWATHACVPTDPNPQEVVLEQVTENFNMWKNDMVDQMQEDVISIWDQCLKPCVKLTNTSTLTQACPKVTFDPIPIHYCAPAGYAILKCNNKTFNGKGPCNNVSTVQCTHGIKPVVSTQLLLNGSLAEEEIVIRSKNLRDNAKIIIVQLQKSVEIVCTRPNNGDIRQAYCQISGRNWSEAVNQVKKKLKEHFPHKNISFQSSSGGDLEITTHSFNCGGEFFYCNTSGLFQDTISNATIMLPCRIKQIINMWQEVGKAIYAPPIKGQITCKSDITGLLLLRDGGDTTDNTEIFRPSGGDMR...
5FA2_1_k12
0
-3
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753
Q95KD9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DYVPDAGHLVWLNFTPQAGHEQGGRRPALVLSPAAYNGVTGLMQACPVTSRAKGYPFEVTLPAHLGVSGVVLADHCRSLDWRSRRAEQLAEAPADVLAEVRGKLGSLLGM
7D28_2_k12
0
-2.9
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s9
P0A2K1
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CC(O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O
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FVIRPATAADCSDILRLIKELARYEYMEEQVILTEKDLLEDGFGEHPFYHCLVAEVPKEHWTPEGHSIVGFAMYYFTYDPWIGKLLYLEDFFVMSDYRGFGIGSEILKNLSQVAMRCRCSSMHFLVAEWNEPSINFYKRRGASDLSSEEGWRLFKIDKEYLLKMATE
2B3V_1_k12
1
-8.7
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s589
P14697
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][O][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][#C][NH0][Branch1][C][H][CH2][CH2][C@H1][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][SH0][C...
CC(O)CC(=O)SCCN[C@H](O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O
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4N5M_2_k12
1
-7.2
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s64
P00374
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3GHV_1_k12
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10040501
Q9WXZ5
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8EYM_1_k12
1
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79025
P0A3G3
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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2D0F_1_k12
2
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248
P80030
[CH2][Branch1][=Branch2][N@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][CH0][=Branch1][C][=OH0][OH0][H]
C[N+](C)(C)CC(=O)O
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3MAM_2_k12
0
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174
P05889
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3EZ0_3_k12
0
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753
P46637
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4RHM_1_k12
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176
P06239
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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8HGC_1_k12
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446996
P36845
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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3N0I_2_k12
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174
P53582
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6WDZ_1_k12
0
-1.7
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444885
P04936
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H]1O
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GAPIHDPDFIGGIGKELIVDNASDVTSFYPSAFQEHLNFIPAPTTGSGCTRIPSFDMSATHYCYTHNVILSGCRDHSHSHQYLALGVLRTTATGRIFFSTLRSISLDDTQNRKSCSVSATPLGCDMLCSKVTETEEEDYNSAVPTLMAHGRLGFDGQYHEKDLDVTTLFEDWVANYPGVGGGSFIDGRVWFSVYGGLKPNSPSDTVQEGKYVIYKRYNDTCPDEQDYQIRMAKSSYKPGRFGGKRIQQAILSIKVSTSLGEDPVLTVPPNTVTLMGAEGRILTVGTSHFLYQRGSSYFSPALLYPMTVSNKTATLHSPYT...
1USR_2_k12
2
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449488
P02945
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1]
C1CNCN1
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7Q9E_2_k12
0
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447053
P0DOX5
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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s514
P15379
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5SBS_3_k12
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10133
P00327
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3O02_1_k12
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444205
Q62296
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2XY2_2_k12
0
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753
Q9JLV6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5I07_2_k12
0
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753
Q2G506
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OCC(O)CO
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4O0O_3_k12
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s97
P16083
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3OX2_2_k12
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s650
P48740
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8CXA_1_k12
1
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447315
P68827
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5A47_1_k12
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445395
Q02127
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8DHF_1_k12
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142382950
O88689
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6ST0_1_k12
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162884050
Q8CM25
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5WS6_1_k12
1
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174
O75385
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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TETVGKFEFSRKDLIGHGAFAVVFKGRHRAAHDLEVAVKCINKKNLAKSQTLLGKEIKILKELKHENIVALYDFQEMANSVYLVMEYCNGGDLADYLHAMRTLSEDTIRLFLQQIAGAMRLLHSKGIIHRDLKPQNILLSNPAGRRANPNSIRVKIADFGFARYLQSNMMAATLCGSPMYMAPEVIMSQHYDGKADLWSIGTIVYQCLTGKAPFQASSPQDLRLFYEKNKTLVPTIPRETSAPLRQLLLALLQRNHKDRMDFDEFFHHPFLDAS
6QAS_1_k12
0
-2.4
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753
P22906
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
HdHqHdMaSdLlSvDdPlTcSrTaLlMlFnAvElAlAlEcAqAlDvVlVlAvRvQlFcSvRvNcHvAvTvMlElTvLvAlAvSvLcRvAvAqPpPaPqFaVeVeTeCeAeRdGdSlSvDvHlAlAvTlYlGlKqYlLlLcEcTvQlLvGvLhVhVyAySyAcSyPpSvVpGhSdVpYdAqAaPaLdQqLrRaGrAyLeFyIeVyIeSeQaSqGqKeSdPvDvLsLlRsNnAlEvAnAnKvAvAnGhAhRqVyIeAyLaVyNqVhEcDpShPsLrAnQvLsAhDpTyVyIrPhLlHsAsGpAdErKqSfVpAqAdTrKsSs...
HHHMSLSDPTSTLMFAEAAEAADVVARQFSRNHATMETLAASLRAAPPPFVVTCARGSSDHAATYGKYLLETQLGLVVASASPSVGSVYAAPLQLRGALFIVISQSGKSPDLLRNAEAAKAAGARVIALVNVEDSPLAQLADTVIPLHAGAEKSVAATKSYLASLAALLQLAAYWKQDSSLRAALDLLPDALREAWQCDWSAVTEGLVEATNLFVLGRGLGLGAAQEAALKFKETCSLHAEAYSSAEVKHGPMALVDRGFPVLAFAQPDETGAGTRAVVEEFTARGAQVWMAGAGGNLPVAAAPHPLCAPLLTVQSFYRA...
7KQA_2_k12
0
-3.7
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s625
P11309
[NH0][Branch1][C][H][CH0][=CH0][Branch1][C][FH0][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][CH0][Branch1][#Branch1][NH0][Branch1][C][H][OH0][H][=CH0][Ring1][#C][OH0][H]
ONc1c(O)[nH]c2c(F)cccc12
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GRKLELTKAEKHVHAFMMDTQLTKRVKNAAANVLRETWLIYKNTKLVKKIDHAKVRKHQRKFLQAIHQLRSVKMEQRKLNDQANTLVDLAKTQLEAALTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTA
5WC5_1_k12
1
-7.2
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P05164
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4UU6_2_k12
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753
Q64368
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2XSF_1_k12
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5288834
Q12866
[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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3X1E_1_k12
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174
P07617
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6N82_2_k12
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s166
O31698
[OH0][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Ring1][=Branch2][OH0][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][Ring1][#Branch1]
NCc1ccc(OC2=CNCC=C2)o1
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GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFK...
5N1D_2_k12
2
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s380
P19784
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH0][Branch1][C][BrH0][=CH0][Branch1][C][BrH0][CH0][Branch1][C][BrH0][=CH0][Ring1][#C][Ring1][#Branch2]
BrC1=C(Br)C(Br)=C2NCNC2N1
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7A2H_2_k12
2
-6.3
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s643
Q10752
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5ZIT_1_k12
1
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8134
B3E4H5
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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4R37_3_k12
0
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174
P21802
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7BYU_1_k12
0
-2.8
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5288834
Q8U3H1
[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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5BOX_1_k12
0
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449381
P00947
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][C@@H1][Branch1][=Branch2][OH0][C@@H1][Branch1][Ring1][CH2][CH3][CH2][CH3][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][Ring2][Ring1][Branch2]
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
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4K1I_3_k12
2
-6.8
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