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
447053
P23677
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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NETTILVWVWPFGQTFDLTSCQAMFNIQGCHLTTDRSLYNKSHAVLIHHRDISWDLTNLPQQARPPFQKWIWMNLESPTHTPQKSGIEHLFNLTLTYRRDSDIQVPYGFLTVSTNPFVFEVPSKEKLVCWVVSNWNPEHARVKYYNELSKSIEIHTYGQAFGEYVNDKNLIPTISACKFYLSFENSIHKDYITEKLYNAFLAGSVPVVLGPSRENYENYIPADSFIHVEDYNSPSELAKYLKEVDKNNKLYLSYFNWRKDFTVNLPRFWESHACLACDHVKRHQEYKSVGNLEKWFWN
8D0W_3_k12
0
-4.3
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79025
P07550
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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1Q6E_2_k12
2
-5.5
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s380
O50274
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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1ZUN_1_k12
1
-9.1
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8172
P42403
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3RMK_2_k12
0
-2.8
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753
Q9JIS1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4TS6_1_k12
0
-3.3
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y50_2_k12
0
-2.4
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133053564
Q9H7Z6
[CH0][=Branch1][C][=OH0][Branch2][Ring1][Branch2][NH0][Branch1][C][H][NH0][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH1][CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH0][Branch1][C][CH3][=CH0][Ring1][=N][FH0]
Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
KdYaVaDqKwIeHaIeGdNpYdEiIdDgAfWdYdFgSfPpFdPpEcDvYqGgKvQqPnKyLwWyLaCyEqYfCqLgKdYiMdKrYdEpKvSvYnRvFvHcLvGvQvCdQpWgRqQhPhPdGaKdEfIqYfRdKdSpNqIkStVkHhEkVaDaGcKvDvHsKvIvYsCqQlNsLvCqLrLvAqKcLsFpLdDvHpKdTdLdYrFrDpVrErPqFkViFkYiIwLiTfEgVdDdRpQrGgAtHgItVfGwYiFfSiKaEgKlEdSdPpDvGqNaNlVtSeCdItMdIgLgPpPvYcQpRpRpGqYpGlRlFaLvIvAqFvSs...
KYVDKIHIGNYEIDAWYFSPFPEDYGKQPKLWLCEYCLKYMKYEKSYRFHLGQCQWRQPPGKEIYRKSNISVHEVDGKDHKIYCQNLCLLAKLFLDHKTLYFDVEPFVFYILTEVDRQGAHIVGYFSKEKESPDGNNVSCIMILPPYQRRGYGRFLIAFSYELSKLESTVGSPEKPLSDLGKLSYRSYWSSVLLENLRDLSIKDLSQMTSITQNDIISTLQSLNMVKYWKGQHVICVTPKLVEEHLKKKPPITVDSVCLKWAPP
6BA2_2_k12
1
-11.5
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753
Q0AVM1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdSdMlAvGvWqQqSvYvVqDvNvLvMvCvDvGqCfCaQdEkAkAwIkVaGfYqCdDpArKgYgVtWsAyAiTdApGpGdVlFqQnSqIaTdPsAvEqIsDcVvIvIvGdKpDpRpEpGvFqFqTvNvGaLgTdLhGsGrKfKgCkShVwIpRaDdSpLlYpVvDvSvDaCnTkMtDkIiRkTtKdSdQdGvGpEdPaTiYwNiVwAmVwGhRaAaGpRtViLiVmFiVgMiGgKdEgGpVrHdGrGpGvLnNsKvKvArYrSvMvArKvYvLvRnDvSvGvFd
GSMAGWQSYVDNLMCDGCCQEAAIVGYCDAKYVWAATAGGVFQSITPAEIDVIIGKDREGFFTNGLTLGGKKCSVIRDSLYVDSDCTMDIRTKSQGGEPTYNVAVGRAGRVLVFVMGKEGVHGGGLNKKAYSMAKYLRDSGF
2VK3_2_k12
0
-3.1
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[0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s221
Q5SIH0
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][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...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
HdTqPlEvEvAlLlAvLvLlKpRaGqAfEpEdIkVpPpEsEvElLsLsAvKvLrKnEvGpRdPaLaTeVeKeLeGeAdDfPlTlRdPaDfLdHfLlGqHvAvVlVqLlRlKsMlRqQvFsQvEvLvGpHhKaVyVeLyIeIyGaDlFpTlGnMqIlGdDaPlSlGpRdSlKaTrRdPdPgLdTdLsEvErTsRvEvNrAvKvTrYvVvAqQpAsGqKqIrLhRdQdEpPpHsLrFyEhLyRyYyNcSvEvWpLpEvGpLcTdFpKvEnVlVvRvLlTvSvLlMdTdVpAvQvMvLcEvRdEpDsFnKvKvRnYvEvAvGv...
HTPEEALALLKRGAEEIVPEEELLAKLKEGRPLTVKLGADPTRPDLHLGHAVVLRKMRQFQELGHKVVLIIGDFTGMIGDPSGRSKTRPPLTLEETRENAKTYVAQAGKILRQEPHLFELRYNSEWLEGLTFKEVVRLTSLMTVAQMLEREDFKKRYEAGIPISLHELLYPFAQAYDSVAIRADVEMGGTDQRFNLLVGREVQRAYGQSPQVCFLMPLLVGLDGREKMSKSLDNYIGLTEPPEAMFKKLMRVPDPLLPSYFRLLTDLEEEEIEALLKAGPVPAHRVLARLLTAAYALPQIPPRIDRAFYESLGYAWEAFG...
1H3E_2_k12
1
-9.4
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753
P29477
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6NHB_1_k12
0
-3.5
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446875
Q9H930
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][N]
O[C@H]1[C@H](O)COC[C@@H]1O
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5E7G_1_k12
0
-2.6
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174
P29274
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6DOA_1_k12
0
-1.9
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s706
P58154
[CH0][Branch1][C][ClH0][=CH1][CH0][=CH0][Branch2][Branch1][S][OH0][CH2][CH2][C@@][Ring1][=Branch1][Branch2][Ring1][N][CH2][CH0][Branch2][Ring1][=Branch1][NH0][CH2][CH2][CH2][CH2][C@@H1][Ring1][=Branch1][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH2][Ring1][#Branch1][=OH0][CH0][=Branch1][C][=OH0][NH0][Branch1][...
O=C(C[C@@]1(C(=O)NC2=c3ccccc3=CNC2)CCOc2ccc(Cl)cc21)N1CCCC[C@@H]1C1=CNNC1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSSGFRKMAFPSGKVEGCMVQ...
7GJT_2_k12
1
-10.7
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31275
Q16539
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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TPFIRPDMKAFLEAIAAMAGPTLAEMTLEEARASYVALHGMADRPARELAVIRNLSCPGPAGDIPLRLYDARESREAGPVITFYHGGGFVIGDLDTHHNLCTEIAALMDLPVVAVDYRLAPEHPFPAAIEDCEAATRWVASSPSELGRTASGVIPIGDSAGGNATIVVSQLLGAKPADVPVVLQVPIFPLASDAVGSASLEAFAEGFVLTKASIEFFDTAYKADRADPRGFPILGDHTAAPPTIVATASLDPIRDSGRDYAKALVEAGRDVVYLEMEGVTHGFTNIRAAVPSTQGDLERIIAAMKMMLGTA
7CIH_2_k12
0
-2.3
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305
Q9ST27
[N@+1][Branch1][C][CH3][Branch1][C][CH3][Branch1][C][CH3][CH2][CH2][OH0][H]
C[N+](C)(C)CCO
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5NVO_1_k12
0
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444205
Q9WMX2
[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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4JZW_2_k12
0
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444205
P08709
[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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1QFK_1_k12
0
-2.7
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53932567
A0A0S2GKZ1
[C@H1][Branch2][Ring1][#C][CH2][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][Branch2][Ring1][=C][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][C...
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
IdTvGvRdPvElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAvFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIfYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTvIsLcAlLlVnGvAlDsGnIlMlIsGvTlGqLsVcGlAlLrTpKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGvFrTlSvKsAlEvSvMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GA6_1_k12
0
-4.2
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174
P49610
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4AZI_3_k12
0
-2.1
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679
Q3Z3M7
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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MLDPNLLRNEPDAVAEKLARRGFKLDVDKLGALEERRKVLQVKTENLQAERNSRSKSIGQAKARGEDIEPLRLEVNKLGEELDAAKAELDALQAEIRDIALTIPNLPADEVPVGKDENDNVEVSRWGTPREFDFEVRDHVTLGEMHSGLDFAAAVKLTGSRFVVMKGQIARMHRALSQFMLDLHTEQHGYSENYVPYLVNQDTLYGTGQLPKFAGDLFHTRPLEEEADTSNYALIPTAEVPLTNLVRGEIIDEDDLPIKMTAHTPCFRSEAGSYGLIRMHQFDKVEMVQIVRPEDSMAALEEMTGHAEKVLQLLGLPYRK...
6R1O_1_k12
0
-2.1
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311
P28039
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6MEL_1_k12
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s707
Q3Z3H6
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6HAW_9_k12
1
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28557
P29274
[CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][Ring2][Ring1][C]
C1COCCOCCOCCOCCOCCO1
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7C3Y_2_k12
0
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444205
P10372
[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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8DNN_1_k12
0
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753
Q9Y253
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][OH0][H]
OCC(O)CO
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3MR6_1_k12
0
-3.2
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445318
P45481
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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6FKA_6_k12
2
-5
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174
Q70G58
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6IQM_2_k12
0
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119058093
P56073
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C=C(C)N(CC)S(=O)(=O)[C@H]1C[C@H]2O[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
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KNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL
5KCF_2_k12
1
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79025
P15090
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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5HZA_4_k12
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753
P29474
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OCC(O)CO
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6NH4_2_k12
0
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64689
P56373
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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6AH5_2_k12
0
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s595
P60016
[CH1][CH2][CH2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][Ring1][Branch2][=CH0][Branch1][P][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][Branch2][CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring2][Ring1][N][H]
COc1cccc(NC2=C3C(=O)NCCC3NC(c3ccccc3)=C2)c1
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QEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQST...
5K32_2_k12
1
-9.7
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s450
Q57986
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][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...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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MTEIALIGNPNSGKTSLFNLITGHNQRVGNWPGVTVERKSGLVKKNKDLEIQDLPGIYSMSPYSPEEKVARDYLLSQRADSILNVVDATNLERNLYLTTQLIETGIPVTIALNMIDVLQGKKINVDKLSYHLGVPVVATSSLKQTGVDQVVKKAAHTTTSTVGDLAFPIYDDRLEAAISQILEVLGNSVPQRSARFYAIKLFEQDSLVEAELDLSQFQRKEIEDIIRITEEIFTEDAESIVINERYAFIERVCQMAES
4NON_1_k12
1
-8
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130215601
Q9I685
[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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8CFN_5_k12
2
-6.2
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8200
A0A5S9I252
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7T44_2_k12
0
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20286
Q8CM25
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7YQ2_10_k12
1
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124886
Q9HZZ1
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4AL0_1_k12
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81462
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7NPP_1_k12
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1MDX_3_k12
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445318
P78356
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3PQR_2_k12
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123409
P50120
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7JX2_1_k12
2
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444205
Q9T0N8
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3BW7_1_k12
0
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174
P35270
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7AGP_1_k12
0
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753
Q83A83
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MVLYFIGLGLYDERDITVKGLEIAKKCDYVFAEFYTSLMAGTTLGRIQKLIGKEIRVLSREDVELNFENIVLPLAKENDVAFLTPGDPLVATTHAELRIRAKRAGVESYVIHAPSIYSAVGITGLHIYKFGMSATVAYPEGNWFPTSYYDVIKENAERGLHTLLFLDIKAEKRMYMTANEAMELLLKVEDMKKGGVFTDDTLVVVLARAGSLNPTIRAGYVKDLIREDFGDPPHILIVPGKLHIVEAEYLVEIAGAPREILRVNV
2PB4_1_k12
0
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7500
Q8CPC0
[CH0][Branch1][Ring1][CH2][CH3][=CH1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
CCc1ccccc1
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MNIFEMLRIDEGLRLKIYKDCEGYYTIGIGHLLTKSPDLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAINEVFQMGVTGVAGFTNVLRMLQQKRWDEAAVNLAKSRWYNQCPDRAKRVITTFRTGTWDAYK
3GUL_2_k12
2
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753
P29473
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4JSL_4_k12
0
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s258
Q6JHU9
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7XUA_4_k12
1
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s689
P33981
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CN1CCN(c2ccc(C(=O)Nc3cc(C4=CCNC=C4)c[nH]c3=O)cc2)CC1
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4CV9_3_k12
1
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s216
P28482
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4H3P_1_k12
1
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s505
P05024
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NC1=CCN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1
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8CSC_2_k12
1
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174
P0C0Y8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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P02766
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174
B1JQ48
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Q53EZ4
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Q9ZEU2
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445184
P05164
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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8117
Q8YC99
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4BS4_2_k12
0
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444205
Q91MA7
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6RTX_1_k12
0
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753
P22736
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5QBO_3_k12
0
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62551
P05311
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108714
P62695
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s881
Q15059
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3S92_1_k12
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133107882
P20917
[C@@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][NH0][Branch1][C][H][C@@H1][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1]
c1ccc(C(CCNC2CCNCC2)c2ccccc2)cc1
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5WFR_1_k12
1
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753
Q8CM25
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7QGW_1_k12
0
-3
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s581
P29016
[CH2][Branch1][O][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH1][=CH1][CH3]
CC=CCCC=CCCCCCCCCCCCCCCC
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1GZQ_2_k12
1
-7.9
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444655
O00560
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6SVR_1_k12
2
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867
P00551
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
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4ONO_2_k12
2
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Q8DIQ1
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s85
Q9WYT0
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4KAT_1_k12
1
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439709
P29094
[C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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4H8U_3_k12
2
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174
P34914
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7EMG_2_k12
0
-3.1
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712316
Q7ATH7
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4DFU_1_k12
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444205
P31224
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2GYU_5_k12
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64689
P00396
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
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7S0Z_3_k12
2
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176
Q9HTJ1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3L3G_2_k12
0
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753
P08490
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3GQJ_1_k12
0
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45870834
232792
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CN(Cc1ccccc1NC(=O)c1cc2ccccc2[nH]c1=O)C1CCCCC1
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6KZV_1_k12
1
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753
P08397
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6GX2_1_k12
0
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72389418
Q9RSS7
[CH0][Branch1][C][CH3][=Branch1][Ring2][=CH1][OH0][H][NH0][Branch1][C][H][H]
CC(N)=CO
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2ZJP_5_k12
0
-2.9
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168477285
P14273
[CH2][Branch2][Ring1][O][OH0][C@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C][C@H1][Branch1][N][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3]
CCCCCCC(=O)O[C@H](COC(=O)CCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
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VEFYGPDRALWLGPYSEGAVPSYLTGEFPGDYGWDSAGLSADPETFAANRELELIHARWAMLGTVGCLTPEALEKYGGVEFGEAVWFKAGSQIFAEGGLDYLGNPSLVHAQSILAICWTQVVLMGLAEGYRCSGGPLGEATDPLYPGEAFDPMGMADDPETFAELKTKEIKNGRLAMFAMFGFFVQSLQTGKGPVECWAEHIADPVANNGFVYATKFFGAQIF
8HQ8_7_k12
0
-4.1
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259994
O06553
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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4QVB_4_k12
0
-3
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753
Q9D4J7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
RdPaKaCaGlFqCpHgVhGaEqEvEcNcEvApRqGnKhLwHdIaFdNdApKvKrAhAiAhHhYcKnClMqLlFqSqSpGqTwVdQfLdTaTqTdFvGhDrFtDdIvKvTsVsLvQvElIsKvRvGqKcRpMdKaCaTpLqCpSgQhPgGrAfTrIrGaCaEpIpKpAvCdVgKhTtYgHrYvHvCvGqVvQvDqKpAwKdYwIdEdNdMrSrRvGsIdYtKhLiYhChKpNvHgSd
RPKCGFCHVGEEENEARGKLHIFNAKKAAAHYKCMLFSSGTVQLTTTFGDFDIKTVLQEIKRGKRMKCTLCSQPGATIGCEIKACVKTYHYHCGVQDKAKYIENMSRGIYKLYCKNHS
4NN2_1_k12
0
-2.8
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5288834
O67185
[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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5C1J_1_k12
0
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8117
Q59140
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6CK1_1_k12
0
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s239
Q9H2K2
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C[C@@H]1CN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(C3NC(=O)C4=C(N3)N(C)CCC4)CC2)C[C@H](C)O1
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6KRO_2_k12
1
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3715
B7UI21
[NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][Branch2][CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Ring2][Ring1][=Branch2][CH3]
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
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4XUM_1_k12
1
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753
Q9SV68
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ELFVRPDVRGFLDFLNNLPGPKMHELDAPTARQMYVAMKDVGDPPVGELGTLLDLSIPGPGGDIPARLYDPRASREPGPAIVFFHGGGFVIGDLESHGSFTAEMARVLDLPVIAVDYRLAPEFPWPAAPDDCEAAARWVANSPAELGRSVTSLVLCGDSAGGNLVIVTAAALRDQPAKVPVIAQLPFYPATDASKEYPSYAEFAEGYLLTRDSMEWFMAAYKSEADHIRSSPLLGDLAGMPPAVVVTGGLDPIRDQGRAYAAALALAGVPVVFREAKGNIHGFITLRKAIPSSVGDVMGAFAALKDIIVEAEGDRAMAQ
7ZR3_1_k12
0
-3
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121938
Q64968
[ClH0][CH0][=CH1][CH1][=CH0][CH2][CH2][CH2][NH0][Branch1][C][H][CH2][CH0][Ring1][Branch2][=CH0][Ring1][N][ClH0]
Clc1ccc2c(c1Cl)CNCCC2
AdVlAvSvAqYcQvRvFfEaPlRvAqYvLcRvNlNqYcApPpPpRqGvDpLpCpNdPcNlGhVpGlPvWvKvLlRlCvLlAlQvTvFcAvTvGvEpVaSaGdRaTfLeIeDeIpGaSqGfPqTdVdYlQqLcLlSnAvClSvHhFyEqDaIyTeMaTeDhFaLdEvVvNsRqQvElLnGvRcWlLlQvEvEhPpGpArFdNdWcSqMsYsSlQqHsAnCcLvInEnGvKpGpEdChWsQvDvKsEsRvQsLvRsArRnVyKdRgVyLyPyIfDdVlHqQdPlQqPtLrGdApGpSdPpAgPdLaPlAgDqAeLyVeSyAe...
AVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL
1N7I_2_k12
1
-8.6
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66724
Q6N8N2
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][Ring1][S]
O=C(O)c1ccc(-c2ccccc2)cc1
TdIaPaHeLdAqIdDdPcFqSdLpDvFcFlDvDpPvYqPvDvQlQvTvLqRaDvAsGaPqVwVhYaLhDvKvWlNrVfYiGeVgAqRaYlAvEqVqHqAvVlLlNaDcPcTqTfFfCpSqSlRlGhVfGaLsShDgFcKvKvEdKpPdWlRdPdPdSfLqIaLrEnAdDgPpPpAsHnTpRlPlRlAvVlLlSlKvVlLlSdPpAvTlMcKvTvIcRlDvGvFlAlAvAlAlDlAvKlVvDvEvLvLqQvRvGqCkIdDwAcIqAvDsLpAlEqAvYsPlLvSvVpFqPcDvAlMqGqLaKdQpEpGpRpEvHlLlLvPl...
TIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDP...
7JW5_1_k12
1
-8.7
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439357
P13745
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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ADTRIGVTIYKYDDNFMSVVRKAIEKDGKSAPDVQLLMNDSQNDQSKQNDQIDVLLAKGVKALAINLVDPAAAGTVIEKARGQNVPVVFFNKEPSRKALDSYDKAYYVGTDSKESGVIQGDLIAKHWQANQGWDLNKDGKIQYVLLKGEPGHPDAEARTTYVVKELNDKGIQTEQLALDTAMWDTAQAKDKMDAWLSGPNANKIEVVIANNDAMAMGAVEALKAHNKSSIPVFGVDALPEALALVKSGAMAGTVLNDANNQAKATFDLAKNLAEGKGAADGTSWKIENKIVRVPYVGVDKDNLSEFTQK
1GCA_1_k12
1
-7.9
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s1053
P00918
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COc1cccc(-c2c(F)cc(-n3[nH][nH]c4c(=O)c5ccccc5c(=O)c3=4)cc2F)c1
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GDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGASL...
6LP7_5_k12
1
-13.2
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679
P00780
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5R98_2_k12
0
-2.1
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s82
P08482
[NH0][Branch1][C][H][C@@][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][Branch1][Ring2][OH0][OH0][H][CH0][=Branch1][C][=OH0][NH0][CH1][=CH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH0][Branch1][#Branch2][CH2]...
O=C1N2C=C(c3ccc(O)cc3)NC(Cc3ccccc3)=C2N[C@@]1(Cc1ccc(O)cc1)OO
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4N1F_1_k12
1
-13.1
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2093
P29373
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CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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6MQY_2_k12
1
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s150
Q9UW81
[CH1][Branch2][Ring1][O][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][SH0][H][CH1][Branch1][N][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H][Branch1][P][CH2][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H][OH0][H]
N[C@@H](CCC(O)N[C@@H](CS)C(O)NCC(=O)O)C(=O)O
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2IMF_3_k12
2
-5.6
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753
498957
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6GTR_1_k12
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