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
8117
P33038
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MDKFRVQGPTRLQGEVTISGAKNAALPILFAALLAEEPVEIQNVPKLKDIDTTMKLLTQLGTKVERDGSVWIDASNVNNFSAPYDLVKTMRASIWALGPLVARFGQGQVSLPGGCAIGARPVDLHIFGLEKLGAEIKLEEGYVKASVNGRLKGAHIVMDKVSVGATVTIMSAATLAEGTTIIENAAREPEIVDTANFLVALGAKISGQGTDRITIEGVERLGGGVYRVLPDRIETGTFLVAAAISGGKIVCRNAQPDTLDAVLAKLREAGADIETGEDWISLDMHGKRPKAVTVRTAPHPAFPTDMQAQFTLLNLVAEGT...
3SWQ_2_k12
0
-3.5
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s838
D7Y2H2
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COC1=CC2=C(NC3CCN(C)CC3)NC(N(C)C3CCCC3)NC2C=C1OC
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VERIVSRDIARGYERIPIPCVNAVDSEPCPSNYKYVSQNCVTSPMNIDRNITHLQYCVCIDDCSSSNCMCGQLSMRCWYDKDGRLLPEFNMAEPPLIFECNHACSCWRNCRNRVVQNGLRARLQLYRTRDMGWGVRSLQDIPPGTFVCEYVGELISDSEADVREEDSYLFDLDNKDGEVYCIDARFYGNVSRFINHHCEPNLVPVRVFMAHQDLRFPRIAFFSTRLIEAGEQLGFDYGERFWDIKGKLFSCRCGSPKCRHS
5VSF_3_k12
1
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8172
P04439
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4YGU_2_k12
0
-3.1
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753
Q05323
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5VAO_2_k12
0
-3
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176
P06654
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4MLF_1_k12
0
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753
P12497
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7O1O_2_k12
0
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444205
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3BVT_2_k12
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s325
Q99ZW2
[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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5PY4_1_k12
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753
Q5RB23
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6YGS_1_k12
0
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753
P50053
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIVGLVPRGSQILCVGLVVLDVISLVD...
5WBR_3_k12
0
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s70
Q5RH51
[CH2][Branch1][N][N@@+1][Branch1][C][H][CH2][CH2][OH0][CH2][CH2][Ring1][#Branch1][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CC[NH+]1CCOCC1
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8S8X_2_k12
0
-3.8
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s634
P9WGR1
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4TRO_4_k12
1
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s2
Q12BV1
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OCCN1CCN(CCS(O)(O)O)CC1
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3B1E_1_k12
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8117
Q6P1E7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4L6R_1_k12
0
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8179
Q7K4Y6
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4XPF_4_k12
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1005
P02945
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3FYP_2_k12
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439357
P06493
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3UJQ_3_k12
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8117
P0DTD1
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6W01_2_k12
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s59
O00482
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6DCB_1_k12
1
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s396
O87489
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NCCONC(=O)[C@H]1CC[C@@H](NOS(O)(O)O)CN1C=O
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5X5G_1_k12
2
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1567
P60016
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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GRSRLLEDFRNNRYPNLQLREIAGHIMEFSQDQHGSRFIQLKLERATPAERQLVFNEILQAAYQLMVDVFGNYVIQKFFEFGSLEQKLALAERIRGHVLSLALQMYGCRVIQKALEFIPSDQQNEMVRELDGHVLKCVKDQNGNHVVQKCIECVQPQSLQFIIDAFKGQVFALSTHPYGCRVIQRILEHCLPDQTLPILEELHQHTEQLVQDQYGNYVIQHVLEHGRPEDKSKIVAEIRGNVLVLSQHKFASNVVEKCVTHASRTERAVLIDEVCTMNDGPHSALYTMMKDQYANYVVQKMIDVAEPGQRKIVMHKIRPH...
1IB2_1_k12
0
-2.3
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s218
P00509
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2QB3_3_k12
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177772
[CH2][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][OH0][H]
NCCO
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3LOJ_2_k12
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753
P11838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4YD3_1_k12
0
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18609349
Q6WY08
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3WG3_1_k12
0
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s891
P24941
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CC(C)C1=CNN2C(Nc3ccc(S(=O)(=O)N(C)C)cc3)=C[C@H](N[C@H]3CC[C@H](N)CC3)NC12
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1Y91_1_k12
1
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5327011
A4W515
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3AR4_1_k12
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s979
P00929
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CCNC(=O)NC1=CC(Nc2cccc(C)c2)=C(C(=O)Nc2cccc(C)c2)CN1
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6F94_1_k12
1
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174
Q6MX39
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7MCJ_2_k12
0
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s723
Q9AR73
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2FJN_1_k12
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444205
P35968
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1N26_2_k12
0
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s62
P0AEZ2
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3FST_1_k12
1
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Q60151
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5KQM_1_k12
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176
P01889
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3NF9_2_k12
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5288834
P04977
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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7PUD_1_k12
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174
P00698
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7BMS_1_k12
0
-2.9
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176
P31947
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MGSAGLVSLDLPLDPLWEFPRDRLVLGKPLGEGCFGQVVRAEAFGMDPARPDQASTVAVKMLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECAAKGNLREFLRARRPPLSFPVLVSCAYQVARGMQYLESRKCIHRDLAARNVLVTEDNVMKIADFGLARGVHHIDYYKKTSNGRLPVKWMAPEALFDRVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAVS
4TYG_1_k12
0
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8117
P29473
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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DLPLTHTALFKQVPLDQARELLEHLHESVFSKGQAIFNEGDTDRRMYLLERGRVKLVRHSRDNRVQLLSIHTHGEILGEIPVGPRTASAIAITDRTRVLWLENEVLFKWLGHHPRVAVDMLQVLAARLRANNEHISDLVFMDVPARLAKTLLNLASRFGEPVREGVLVPHDLTQEELAQLVGSSRETVNKALMDFAQRGWIKRHGRSIIIYQPGMLIRRAE
7ETS_1_k12
0
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5232593
P11938
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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4BCX_2_k12
0
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174
Q6IYF9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MLLLTNHIGYETQGPKQAVLLCGQTQLMDDCVLLVCARSHQTVAKLAIEWHGKVDNWHQGQFHRIDFSDFTTPGDYYLRLEHTHSATFTIARGVLMQRTFSDVLHYFKSQRCSGQFDQQDKQVPLLSTSTTADVHGGWYDASGDVSKYLSHLSYANYLNPQQTPLVVWNMLKGLAVLQHHSGFASFSRTRLKDEALFGADFLRRMQNSEGFFYMTVFDKWSKDTKQREICAYATQQGHKSDDYQAGFRQGGGMAIAALAAAARLDTHGEFTQADYLQAAENGYWHLKEHNLAYLNDGVENIIDEYCALLACCELYRTTEN...
6GDT_1_k12
0
-3.4
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76871878
P22629
[CH0][Branch2][Ring2][Branch1][NH0][Branch1][C][H][NH0][Branch2][Ring1][N][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][C@@H1][SH0][CH2][C@H1][C@@H1][Ring1][Branch1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Ring1][#Branch1][H][H][=CH0][Branch1][P][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][...
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4CPF_1_k12
1
-8.2
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s189
Q9KX40
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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[nH]c(=O)[nH]c(=O)c1N2
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HMKIDILDKGFVELVDVMGNDLSAVRAARVSFDMGLKDEERDRHLIEYLMKHGHETPFEHIVFTFHVKAPIFVARQWFRHRIASYNELSGRYSKLSYEFYIPSPERLEGYKTTIPPERVTEKISEIVDKAYRTYLELIESGVPREVARIVLPLNLYTRFFWTVNARSLMNFLNLRADSHAQWEIQQYALAIARIFKEKCPWTFEAFLKYAYKGDILMKIDILDKGFVELVDVMGNDLSAVRAARVSFDMGLKDEERDRHLIEYLMKHGHETPFEHIVFTFHVKAPIFVARQWFRHRIASYNELSGRYSKLSYEFYIPSPE...
1O29_2_k12
1
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73659213
P07700
[CH2][Branch2][Ring1][Ring2][NH0][Branch1][S][CH0][=Branch1][C][=OH0][C@@H1][NH0][Branch1][C][H][CH1][=CH1][CH2][CH2][Ring1][#Branch1][H][CH2][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H]
N[C@@H](CCCCNC(=O)[C@H]1CCC=CN1)C(=O)O
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SMALLTPDDLININMQLQKADSAVQEVTGLDIKGICKALYGTFSSSEKVGIVPVTSGNGIIGNFSASLHAITQYFGFDSFVTDMPDVSGYYEAVQNGAEIILMADDRTFLAHNLKNGKMANNQPCTGIIYAEIASRYLKADSKDVLVVGLGKVGFPGAEHLVQKDFRVYGYDADETLLERATSNLGIIPFDPANPKKFSIIFEATPCANTIPEAVLSENCVLSTPGIPCAISEELRDKYEVQLIAEPLGIGTASMLYSVL
4Q3B_4_k12
1
-7.2
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753
P01899
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1QLF_1_k12
0
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s725
Q93NH4
[C@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][Branch2][Ring1][Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O
MdYwDaAeIeVeVeGaGaGaFlSlGsLlKlAlAlRlDvLlTvNvAvGpKtKgVyLaLyLeEhGqGaEdRdLgGhGaRqAfYdSwRdEaSfRpNqVaPpGpLhRiVdEgIqGgGaAwYfLaHdRcKvHlHqPvRvLvAvAvElLcDvRvYlGvIfPdTkAdAwAaSfEaFfTpSwFeRfHeRaLqGdPdTqAfVdDgQdApFvPtIdPdGvSvEqAvVvAlVvEvAvAvTlYvTvLlLlRvDlAlHvRqIdDdLlEpKpGfLlEqNpQrDpLnElDvLqDlIaPfLqNvEvYvVlDvKvLsDvLgPdPrVrSvRsQlFqLl...
MYDAIVVGGGFSGLKAARDLTNAGKKVLLLEGGERLGGRAYSRESRNVPGLRVEIGGAYLHRKHHPRLAAELDRYGIPTAAASEFTSFRHRLGPTAVDQAFPIPGSEAVAVEAATYTLLRDAHRIDLEKGLENQDLEDLDIPLNEYVDKLDLPPVSRQFLLAWAWNMLGQPADQASALWMLQLVAAHHYSILGVVLSLDEVFSNGSADLVDAMSQEIPEIRLQTVVTGIDQSGDVVNVTVKDGHAFQAHSVIVATPMNTWRRIVFTPALPERRRSVIEEGHGGQGLKILIHVRGAEAGIECVGDGIFPTLYDYCEVSESE...
3NN0_2_k12
2
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753
Q9H2K2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4TKG_2_k12
0
-3.4
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s241
P25321
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6I2H_2_k12
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753
P0C0Y8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1H0D_1_k12
0
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8117
P20533
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6KXL_3_k12
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444205
Q57IS0
[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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EVQLVETGGGLVKPGGSLRLSCSASRFSFRDYYMTWIRQAPGKGPEWVSHISGSGSTIYYADSVRGRFTISRDNAKSSLYLQMDSLQADDTAVYYCARGGRATSYYWVHWGPGTLVTVSSASTKGPSVFPLAPSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSDSDSD
7T86_1_k12
0
-4
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s768
P40871
[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][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][CH2][C@H1][Ring1][Branch2][OH0][H]
NC1=C2NCN([C@@H]3O[C@H](CO)C[C@H]3O)C2NCN1
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GFTDYIVKDIALADFGRKEISLAETEMPGLMATREEYGPKQPLKGARIAGSLHMTIQTAVLIETLAALGADIRWVSCNIYSTQDHAAAAIAAAGIPVFAVKGETLTEYWDYTAKLFDWHGGGTPNMILDDGGDATMLVHAGYRAEQGDTAFLDKPGSEEEEIFYALVKRLLKEKPKGWFAEIAKNIKGVSEETTTGVHRLYEMANKGTLLFPAINVNDSVTKSKFDNLYGCRESLVDGIRRGTDVMLSGKVAMVAGFGDVGKGSAASLRQAGCRVMVSEVDPICALQAAMEGYEVVTMEDAAPRADIFVTATGNKDIITI...
5M5K_4_k12
1
-7.2
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753
P00396
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSS...
6PNB_1_k12
0
-3.6
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78225655
Q9NRK6
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][C@][Ring2][Ring1][Branch1][Branch1][C][CH3][CH3]
CC1(C)NC(N)NC(N)N1c1ccc(Cl)cc1
QdVaClDpVlFlDfIeYaAeIeCaVeCfCeKaVaEaSdKpNpEpGgKaKdNdEdVaFdNdNvYqTrFtRwGfLgGdNaKpGlVhLgPqWdKdCdNwSvLvDvMvKvYvFvClAvVpTqTfYdVaNdEvSvKpYlEvKvLnKlYcKsRlCcKvYvLvNvKhEhTlVlKvLaQgNeVeVeVeMeGeRpTsTrWlEvSpIdPdKpKvFcKpPpLpSpNrRhIqNaVeIyLaSdRaTpLdKdKvEvDpFdDdEpDsVhYyIyIhNhKhVpEvDcLvIsVvLvLsGsKnLhNsYhYgKhChFyIyIhGdGdSlVvVsYqQvEvFc...
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3UM6_2_k12
1
-7.8
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6503
P10539
[C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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MLTYGAPFNFPRWIDEHAHLLKPPVGNRQVWQDSDFIVTVVGGPNHRTDYHDDPLEEFFYQLRGNAYLNLWVDGRRERADLKEGDIFLLPPHVRHSPQRPEAGSACLVIERQRPAGMLDGFEWYCDACGHLVHRVEVQLKSPVTDLPPLFESFYASEDKRRCPHCGQVHPGRAA
6D61_2_k12
0
-3.7
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s766
Q8WWQ0
[CH1][=CH1][CH1][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH0][Ring1][Branch2][=SH0]
COC1C=CC(=S)C=C1
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7A10_1_k12
0
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s740
P28720
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3ZFZ_2_k12
1
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439709
Q01469
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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1MUU_4_k12
0
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5288834
P00396
[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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5SYI_1_k12
0
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3893
Q9Y8G7
[CH2][Branch1][#Branch2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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7P6L_1_k12
2
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s611
P9WNY5
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4S3R_1_k12
1
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62551
P09546
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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7MWU_4_k12
0
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753
Q9Z2V5
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OCC(O)CO
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7XI0_2_k12
0
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s730
P95748
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5HES_1_k12
1
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8200
Q76LV2
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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VDATAIPKGDVPILTPENVYAMPPQFWQNFQGKLWIGRAGSDARQPGNQIPVFLRDANGNLAQITQPITLNKGNFDQFVKDNAALIANPSHAMALEDSNGQTVFNIPDVSQPIGEIPSVDDLRKTRPLFEGAKIKLKSWHPGLEVGGGEFVGSFQPAQDDQGVIFSGDGFHWRRVVDDYNRLSLFDFGAIADGKTDSAPAIKAMYQWSQQSDQPICVQFPAGTFFVTGCDFGEEQRRFFRISGAMVNFGYFPATTIVSDGQSPFVFEVSARWVEISNLIFNGNTDTKPNRQGLLRNTCPGGQFFRGACLRFNNVGGTALS...
6TGF_2_k12
0
-4.3
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176
P23921
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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GHITFAASPAIALAALPLALASFAREFPDVTVNVRDGMYPAVSPQLRDGTLDFALTAAHKHDIDTDLEAQPLYVSDVVIVGQRQHPMANATRLAELQECRWAFSSAPRGPGAIIRNAFARYGLPEPKLGLVCESFLALPGVVAHSDLLTTMPRTLYERNAFKDQLCSIPLQDALPNPTIYVLRRHDLPVTPAAAGLIRWIQHHAL
3N6T_1_k12
0
-2.4
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5288834
P12864
[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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7DIL_2_k12
0
-3.6
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5288834
B2RMB9
[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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3AJR_3_k12
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174
O94923
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6UWG_1_k12
0
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174
P0A988
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6GX2_2_k12
0
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1045
P07119
[CH2][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCN
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SMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNFMKPSHQGYPHRNFQEEIEFLNAIFPNGAAYCMGRMNSDCWYLYTLDFPDQTLEILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMFNPCGYSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDLIRKVVEVFKPGKFVTTLFVNQKIEGFKRLDCQSAMFNDYNFVFTSFAKHFFEGTEKLLEVWFSRQQGSGDLRTIPRSEWDILLKDVQCSIISVTKTDKQEAYVLSE
3H0V_3_k12
0
-4.3
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8117
Q01782
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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TVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRATVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVA...
5L4N_4_k12
0
-3
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s618
Q73PV9
[CH0][Branch2][Ring2][=Branch1][OH0][CH0][=CH0][CH1][Branch1][=Branch2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH1][=CH0][Ring1][#Branch2][C@@][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH2][CH2][Ring1][#Branch1][=CH0][Branch1][C][FH0][CH1][=CH0][Branch2][Ring1][=Branch...
Fc1cc(NC2NCC3(CCOCC3)CO2)cc(F)c1OC1=C2C(C3(C(F)(F)F)CC3)=CNC2NC=C1
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DIFNRDPRDHYDLLQRLGGGTYGEVFKARDDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNP
8PAR_1_k12
1
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s31
Q54S83
[CH0][Branch1][Ring2][CH2][OH0][H][=CH1][CH2][NH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch2][NH0][Branch1][C][H][CH1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring1][=N][H]
OCC1=CCN2NC(c3ccccc3)NC2=C1
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GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE
5SHW_1_k12
1
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174
P05164
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PZ1_2_k12
0
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447053
P0DTC2
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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7C8W_2_k12
0
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90255
Q8N6T7
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCOCCO
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2ARP_2_k12
0
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s728
Q9F663
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C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(OS(O)(O)Cc2ccccc2)c1)c1ccc(F)cc1
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1TQF_1_k12
1
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564
Q9I685
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCCC(=O)O
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2ZM9_3_k12
0
-4.9
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2798306
P22303
[CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][=CH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][OH1][CH0][Branch1][C][FH0][=CH1][CH1][=CH1][Ring1][#C]
CC(=O)Nc1cccc(F)c1C(=O)O
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5SBP_3_k12
2
-6.6
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753
P34205
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLW...
1RS8_1_k12
0
-3.9
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Q15047
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1567
P51763
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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MFRNGYYGSDEVRTLVEEFIITYYKIYDGADGQQTRKQLLDAYDTNNSTFTHTVVCLWDPIKFVMYPDSESYRMYLRTSHNVLNQEYFAANRASRISHGAMDIVVALSRLPATIHLMDTFVVDVFLVSATLLGFTLHGTFRDGPSAIKPENTEEHDNYFTRTFMVAPRGEGKVAIVSDQLFISSMSKRRGDQYRMLSMKTTQEINKEDEELCNESKKFMDVYYDVMDRKREKIGFLYTQVSNAVWNGNPINGYDSICEFMKALPSTQHDIQSLDAQRLPEGVTGDMSGGMLLNVAGAVTVDGDSKRAFTQTLLLGVEDGK...
3NV0_2_k12
0
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s200
P18843
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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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1WXE_1_k12
1
-7.4
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439709
P0A6N2
[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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1OB2_1_k12
0
-4.2
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134581289
Q9H7Z6
[NH0][Branch2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH1][=CH1][Ring1][N][Branch1][C][H][NH0][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-c2ccccc2)c1
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VKYVDKIHIGNYEIDAWYFSPFPEDYGKQPKLWLCEYCLKYMKYEKSYRFHLGQCQWRQPPGKEIYRKSNISVHEVDGKDHKIYCQNLCLLAKLFLDHKTLYFDVEPFVFYILTEVDRQGAHIVGYFSKEKESPDGNNVSCIMILPPYQRRGYGRFLIAFSYELSKLESTVGSPEKPLSDLGKLSYRSYWSWVLLENLRDFRGTLSIKDLSQMTSITQNDIISTLQSLNMVKYWKGQHVICVTPKLVEEHLKSAQYKKPPITVDSVCLKWAPP
6OIO_1_k12
1
-10.8
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24689405
P42330
[CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][=OH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH0][Ring1][N][BrH0]
CN(C)C(=O)c1ccc(F)cc1Br
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7HHJ_2_k12
2
-6.5
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81462
P00724
[C@][Branch1][N][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCN(CCO)C(CO)(CO)CO
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SCAPTSLPASATELPTTVPTGTVITGDYTGSYRPQVHYSPPKGFMNAPNGCHRDRNGTYHLYYQYNPLEYVAGNQHWGHATSDDLYHWTNQPIAIFPPNSTSQVFSGSAVLDPNNTSGFFPNTTDGVVAVYTLNTPTLQVQEVAYSTDGGYNFTPYENNPVLSVGSNQFRDPKVFWYEDHWVMAVAAANDFTIEIYTSPNLTSWTFASNFTHHGLLGLAYECPNLVQVPFQDDPSKSAWLMYISINPGAPLGGSVGQYFPGDFNGTHFVAYDSAARIADFAKDNYASQWFADTENGESISIAWASNWQYTQQVPTSAQAF...
8BES_5_k12
2
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445318
Q03181
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7WGN_2_k12
2
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G2IQS7
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O=C(O)c1ccc(O)c(O)c1
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5X1N_1_k12
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52949690
P02701
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CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
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PQITLWKRPLVTIRICGQLKEALLDTGADDTVIEEMNCPGKWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNFPQITLWKRPLVTIRICGQLKEALLDTGADDTVIEEMNCPGKWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
4DQE_1_k12
1
-9.8
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176
P00740
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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GASQFFKDNCNRITASLVEGVELTKYISDINNNTDGMYVVSSTGGVWRISRAKDYPDNVMTAEMRKIAMAAVLSGMRVNMCASPASSPNVIWAIELEAGASQFFKDNCNRITASLVEGVELTKYISDINNNTDGMYVVSSTGGVWRISRAKDYPDNVMTAEMRKIAMAAVLSGMRVNMCASPASSPNVIWAIELEA
4FO2_1_k12
0
-3.2
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174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDqMfLaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNsFmLwViQgAdGpNpVdQtLwRgVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLfAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIqDdYpDrCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
8P5C_1_k12
0
-2.6
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s182
P49058
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O=C1NCNC2=C1NCN2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
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5UWX_1_k12
1
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s15
P0DTC1
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CN1C=C2C=C(NC3NC(O)N(CC4NCN(C)N4)C(=O)N3Cc3cc(F)c(F)cc3F)C(Cl)=CC2N1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMFNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMVLPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGSGFRKMAFPSGKVEGCMV...
8H3K_1_k12
1
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5232593
P09403
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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5M8E_2_k12
0
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176
P72158
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4XDU_2_k12
0
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8200
Q6N140
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5AII_1_k12
0
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174
Q02127
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4COG_1_k12
0
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