Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
174
O34453
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GHMIHKLADVQSKNIGSGTRIWQFCVVLPSAIIGENCNICSHCFIENDVKIGNNVTIKCGVQIWDGIEIEDDVFIGPNVTFCNDKYPRSKQYPKEFSKTIIKKGASIGANATILPGITIGENAMIGAGAIVTKDVLPHVTYYSKI
7S41_3_k12
0
-1.9
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s55
P22734
[CH2][Branch1][=N][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
OS(O)(O)CCCNC1CCCCC1
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DTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDAVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQMLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEECGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKVVDGLEKAIYQGPSDTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDAVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQMLNFAGL...
5K0B_1_k12
2
-5.1
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s48
Q8KWT4
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5GWT_2_k12
1
-11.2
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11006912
P29476
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MDKFRVQGPTKLQGEVTISGAKNAALPILFAALLAEEPVEIQNVPKLKDVDTSMKLLSQLGAKVERDGSVHIDARDVNVFCAPYDLVKTMRASIWALGPLVARFGQGQVSLPGGCTIGARPVDLHISGLEQLGATIKLEEGYVKASVDGRLKGAHIVMDKVSVGATVTIMCAATLAEGTTIIENAAREPEIVDTANFLITLGAKISGQGTDRIVIEGVERLGGGVYRVLPDRIETGTFLVAAAISRGKIICRNAQPDTLDAVLAKLRDAGADIEVGEDWISLDMHGKRPKAVNVRTAPHPAFPTDMQAQFTLLNLVAEGT...
3ISS_1_k12
1
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331039
P28820
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][=Branch1][CH2][NH0][Ring1][Branch2][H][CH0][=CH0][Branch1][Ring2][OH0][Ring1][Branch2][CH1][=CH1][CH1][=CH1][Ring1][#Branch1]
O=C1NNCc2c1oc1ccccc21
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7FTB_2_k12
2
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130215601
A5A6I1
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NC1=C2NCNC2NCN1
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3K9W_1_k12
2
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90655273
328221
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OS(O)(O)CCN1CCOCC1
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6UQV_2_k12
2
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s757
P9WIL5
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8BDS_2_k12
1
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753
P16608
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6GZU_1_k12
0
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s424
P28845
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C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](C3=CC=CNC3)CC2)cc1)C(F)(F)F
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3D3E_1_k12
1
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90655273
Q9X2A5
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OS(O)(O)CCN1CCOCC1
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3ENS_1_k12
0
-4.1
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s552
Q80J95
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CCOc1ccc(F)c([C@H](NC2=C[C@H]3C=CNC(N)=C3C=C2)C(=O)N2CCC[C@@H]2c2ccccc2)c1
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IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
5PAM_1_k12
1
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679
P14340
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7H2A_1_k12
0
-1.6
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s610
P54687
[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][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
LdHvRqTaAeDeRaHeLaReLeAeVeTeGaLaSpGpAlGqKrTlAlFqIvTlGlLlVvNlQqLqLqNpSaGaApVvGqLqPcLlWqQvVqSrRvElQrRfLwLhGgVkKdRwAdMaQdPpDdLpEvIfAaSaFrDpYsQvGqAqMlLvAqLcTqSdNvPvPrTfWgPhEdSdTdRqTaIkShEkLtRkLmAwItKwYgRgPqEdKsGdLdLdAdKdFpApDrAiAyTiLyYiLyDiIyVmDyYgPyGlElWlLlLlDcLqPcMlLvRvQdSaYlIqErWvClTvTvQvQlQvRcIvAvVlLlKvSvSfPpLlYvAvGvLl...
LHRTADRHLRLAVTGLSGAGKTAFITGLVNQLLNSGAVGLPLWQVSREQRLLGVKRAMQPDLEIASFDYQGAMLALTSNPPTWPESTRTISELRLAIKYRPEKGLLAKFADAATLYLDIVDYPGEWLLDLPMLRQSYIEWCTTQQQRIAVLKSSPLYAGLETSLNALNLAAMADESELKRLADQYQQLLHGLVHVQGYYQAQPGRMLLPGEWQGAPLLAFFPLLSVTNAQWSNLKQSDKHSAFHVLEKRYQEYVAKVVKPFYKQHFAGFDRQVVLVDCFSALNRGKSQFEDMGAALNAIMESFQYGQSSYLRRLFAPRID...
6NZ6_1_k12
1
-10.6
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7OV2_6_k12
2
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s24
P0DTC1
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6Z5T_1_k12
1
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s699
P00760
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Cc1ccc(S(=O)(=O)N[C@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCCCC2)cc1
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1PPH_1_k12
1
-8
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s48
Q9BPX1
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6GTU_3_k12
1
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6857690
P52732
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Cc1ccc2c(c1C)CN(C(=O)N(C)C)C[C@@H]2c1cccc(O)c1
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2FME_1_k12
1
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445184
P65153
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4P9H_1_k12
0
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439353
P29473
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2YFO_3_k12
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1W33_1_k12
0
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s369
P42866
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CSC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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7S1R_2_k12
1
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8117
P43334
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4BPT_1_k12
0
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151211
P07617
[C@H1][Branch1][C][CH3][Branch1][Ring1][OH0][H][OH0][H]
CC(O)O
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3T78_2_k12
0
-3.1
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s586
P0DTC1
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Cc1ccc(C(=O)Nc2cccc(C(C)(C)C)c2)cc1C1C=C(N2CCOCC2)NCN1
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DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLGSILWMAPEVIRMNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSL
5VAL_1_k12
1
-13
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94075007
P93025
[S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][Branch1][#C][NH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][Ring1][Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
N[C@H]1CCN(S(=O)(=O)c2ccccc2)C1
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7H33_2_k12
0
-3.9
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s729
P28720
[CH1][=Branch2][Ring1][#Branch1][=CH1][CH0][Branch1][C][CH3][=CH1][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH2][CH3][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][OH0][CH3]
CCC(C)=CC=CC(C)=CCCC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC
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4H9L_3_k12
1
-10.2
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445395
Q04771
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5HDJ_1_k12
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444279
P0C0Y9
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2UWW_2_k12
0
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445318
P31356
[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]
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753
A7LXT8
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3UNI_1_k12
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74391555
Q9H930
[CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch2][Ring1][O][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][N][NH0][Branch1][C][H][NH0][Ring2][Ring1][Branch2][CH0][=Branch1][C][=SH0][NH0][Branch1][C...
NC1NC(Nc2ccc(S(N)(=O)=O)cc2)NN1C(=S)Nc1c(F)cccc1F
YdEvHaVeTdReDdLdNdPvEcDvFfWkEaIfIpGaEwLdGaDaGdAdFqGgKtVwYtKwAiQaNgKpEpTpSrVfLiAwAtAkKdVkIgDaTaKpSdEpEvEcLvEvDlYcMvVvEvIlDcIvLqAdSpCdDdHdPpNqIaVwKhLwLpDhAwFyYqYdEpNrNiLiWiItLtIiEhFdCaAvGlGaAfVlDlAvVlMcLvEvLvEvRaPfLaTaElSvQlIlQlVqVlClKlQsTvLlDvAvLlNvYsLcHvDvNqKlIkIaHqRlDdLdKaArGnNqIwLgFhThLpDvGlDhIiKhLgAdDdFsGsVpSmAdKgNc...
YEHVTRDLNPEDFWEIIGELGDGAFGKVYKAQNKETSVLAAAKVIDTKSEEELEDYMVEIDILASCDHPNIVKLLDAFYYENNLWILIEFCAGGAVDAVMLELERPLTESQIQVVCKQTLDALNYLHDNKIIHRDLKAGNILFTLDGDIKLADFGVSAKNTRTIQRRDSFIGTPYWMAPEVVMCETSKDRPYDYKADVWSLGITLIEMAEIEPPHHELNPMRVLLKIAKSEPPTLAQPSRWSSNFKDFLKKCLEKNVDARWTTSQLLQHPFVTVDSNKPIRELIAEAK
2J51_3_k12
1
-7.6
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s616
P02699
[CH0][=Branch1][C][=OH0][Branch2][Ring2][Branch2][NH0][Branch1][C][H][C@@H1][Branch1][#C][CH2][C@H1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][CH2][C@@H1][Branch1][Branch2][CH0][=Branch1][C][=OH0][OH0][CH2][CH3][CH0][=Branch1][C][=OH0][OH0][CH2][CH3][C@@H1][Branch2][Ring1][Ring1][NH0][Branc...
CCOC(=O)C(C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCC
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqTkVtYkCfPfRlHcVnIlCpTdApEvDcMqLaNpPpNdYsEvDvLsLpIvRpKdSdNqHvSsFmLwViQgAdGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgLmLiRiLtKgVtDpTgStNrPpKsThPwKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPpNlHrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ
3SZN_1_k12
1
-7.1
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
P23526
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdVaPpGpDqMkVfRkIaPaGwGdTkFeLwQfGfSdPdEvRvTvLlDvWvLcDvRpEvGpQhApFdPdRsDqWlFrTlDlErTdPdQtIdPiVdTtLdPhDiYwLiIwDgRqHwQaVaTwVqAvQnFlAvAvFvVcSvRvTpGvYdVdTaSlAqEvRvAvGqGwSaMwVeYqGfElQdYgWiEdItReEgGqApCdWqHqRaPlArGgYpGvSrGgIcRvGpRvDrDlHfPhVtVfHqIhSfFlAvDnAqEqAvYsAqRvWvAvGvRfRgLfPaTaElSvErWqElRcAqAfTqGpPrSyYgRaLfWgPqWqGhDpTdWd...
AVPGDMVRIPGGTFLQGSPERTLDWLDREGQAFPRDWFTDETPQIPVTLPDYLIDRHQVTVAQFAAFVSRTGYVTSAERAGGSMVYGEQYWEIREGACWHRPAGYGSGIRGRDDHPVVHISFADAEAYARWAGRRLPTESEWERAATGPSYRLWPWGDTWDSRNANTAEHTAGALGDLDAWRTWWGAIHAVQGPMPQTTPVGAFSPRGDSVDGCADMTGNVYEWTSTLAHLYSPATRCDPTIHLVMGRSRVIRGGSWMNFRYQVRCAERLYGDPTGWSNFALGFRCARDVTA
7MSY_1_k12
0
-2.9
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8172
Q5RFJ2
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OCCOCCOCCO
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6N5A_1_k12
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6027
P13035
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O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O
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1K9F_2_k12
2
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s680
Q00684
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6CBA_1_k12
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Q60759
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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s171
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3P9C_4_k12
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7KMJ_3_k12
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6228
Q91909
[NH0][Branch1][C][CH3][Branch1][C][CH3][CH1][=OH0]
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6OCW_2_k12
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8117
P0DTC1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7VX2_2_k12
0
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s666
P0AEX9
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]3O)C2NCN1
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IEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPAAAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYAAGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSAVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATM...
5T05_3_k12
1
-9.7
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10008
P51570
[CH1][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1]
Fc1ccccc1
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GHAKKGSEQESVKEFLAKAKEEFLKKWESPNTAQLDHFDRIKTLGTGSFGRVMLVKHKTGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSN...
5N1K_2_k12
2
-5.7
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s706
P05656
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CN[C@@H]1CCO[C@](C)(n2cc(C3=CNC(=O)C3C3=CN=C4CC=CC=C34)c3ccccc32)[C@@H]1OC
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GRVKIGHYILGDTLGVGTFGKVKVGKHELTGHKVAVKILNRQKIRSLDVVGKIRREIQNLKLFRHPHIIKLYQVISTPSDIFMVMEYVSGGELFDYICKNGRLDEKESRRLFQQILSGVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSSGVILYALLCGTLPFDDDHVPTLFKKICDGIFYTPQYLNPSVISLLKHMLQVDPMKRATIKDIREHEWFKQDLPKYLFKWHLGIRSQSRPNDIMAEVCRAIKQLDYEWKVVNPYYLRVRRKNPVTSTFS...
4QFS_1_k12
1
-9
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444205
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1P8J_1_k12
0
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753
P00760
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OCC(O)CO
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4AOR_2_k12
0
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444205
P11838
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2BC4_1_k12
0
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Q8TF76
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6NDS_1_k12
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448332
P02945
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3M8D_2_k12
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s147
O06961
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4FWP_2_k12
2
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174
Q9UIQ6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3U65_2_k12
0
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753
Q5UPZ9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7BWT_1_k12
0
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10329574
P54818
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O=C1NC[C@H](CO)[C@H](O)[C@@H]1O
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4UFJ_2_k12
1
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s706
A0A348HAY2
[CH1][=CH0][NH0][Branch1][C][H][CH1][Branch1][Branch2][NH0][CH2][CH2][CH2][CH2][Ring1][Branch1][NH0][Branch1][C][H][CH0][Branch2][Ring1][C][NH0][Branch1][C][H][CH2][CH2][CH2][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][H][=CH0][Ring2][Ring1][Branch2][CH2][CH0][Branch1][Ring1][OH0][CH3][=CH0][Ring2][Ring1]...
CCC(=O)NCCCNC1=C2CC(OC)=C(OC)C=C2NC(N2CCCC2)N1
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KAELQSEERKRIDELIESGKEEGMKIDLIDGKGRGVIATKQFSRGDFVVEYHGDLIEITDAKKREALYAQDPSTGCYMYYFQYLSKTYCVDATRETNRLGRLINHSKSGNCQTKLHDIDGVPHLILIASRDIAAGEELLYDYGKAELQSEERKRIDELIESGKEEGMKIDLIDGKGRGVIATKQFSRGDFVVEYHGDLIEITDAKKREALYAQDPSTGCYMYYFQYLSKTYCVDATRETNRLGRLINHSKSGNCQTKLHDIDGVPHLILIASRDIAAGEELLYDYGDR
5TH7_1_k12
1
-10.4
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12086
P29274
[CH1][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Ring1][#Branch2][CH2][CH3]
CCc1ccc(C(=O)O)cc1
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TIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDP...
4EGM_1_k12
2
-6.3
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s398
Q16875
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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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2I1V_2_k12
1
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445395
B2CML6
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5XDD_2_k12
1
-10
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98715666
P01008
[C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][Ring2][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH0][Ring1][=Branch2][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=Branch2][OH0][H]
O=c1cc(O)n([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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VMDVMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFPGADSVRACLNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSTRPERLSRLREIIGQDSFLISPGAGAQGGDPGETLRFADAIIVGRSIFLADNPAAAAAGIIESIKDLLMDVMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFPGADSVRAC...
3QMT_1_k12
1
-9.4
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5324484
P0AEK6
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][C][CH3][OH0][Ring1][O]
C[C@@H]1C[C@H](O)[C@@H](O)CO1
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AANDNNVEWNGLFHDQGPLFDNAPEPTSTQSVTLKLRTFKGDITSANIKYWDTADNAFHWVPMVWDSNDPTGTFDYWKGTIPASPSIKYYRFQINDGTSTAWYNGNGPSSTEPNADDFYIIPNFKTPDWLKNGVMYQIFPDRFYNGDSSNDVQTGSYTYNGTPTEKKAWGSSVYADPGYDNSLVFFGGDLAGIDQKLGYIKKTLGANILYLNPIFKAPTNHKYDTQDYMAVDPAFGDNSTLQTLINDIHSTANGPKGYLILDGVFNHTGDSHPWFDKYNNFSSQGAYESQSSPWYNYYTFYTWPDSYASFLGFNSLPKLN...
1UH3_2_k12
0
-3.5
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8117
P69192
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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DDDEDDYTEYKLTESIDNILVKMFKSELIKLEEVDDSLKLELMNYCSLLKDVDTTGTLDNYGMGNEMDIFNNLKRLLIYHSEENINTLKNKFRNAAVCLKNVDDWIVNKRGLVLPENSDNMFCNKEYCNRLKDENNCISNLQVEDQGNCDTSWIFASKYHLETIRCMKGYEPTKISALYVANCYKGEHKDRCDEGSSPMEFLQIIEDYGFLPAESNYPYNYVKVGEQCPKVEDHWMNLWDNGKILHNKNEPNSLDGKGYTAYESERFHDNMDAFVKIIKTEVMNKGSVIAYIKAENVMGYEFSGKKVQNLCGDDTADHAV...
6X44_1_k12
0
-3
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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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VIRATTWKDLDLPRLQHLIQSSFRRTLIPHYFETTPLLRAYVSENYRAAVILTKLGNVPYLDKFAVLDDAQGEGLGRAVWSIMREETPQLFWRSRHNNQANAFYYAESDGYYKQDHWKIFWNGLHHFQQIQQCVAHCTQHPPTLID
4NF1_2_k12
0
-3.4
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753
P44849
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6VC5_1_k12
0
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445184
B0YN54
[CH2][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]
OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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6FE5_3_k12
0
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444205
O75469
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2ALW_2_k12
0
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174
P37665
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1NRJ_1_k12
0
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s899
P35270
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O=C(O)C1=CC(O)=C2C=CC=C(O)C2N1
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GLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYD
4Z3K_2_k12
1
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s667
Q9CA40
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2JIY_2_k12
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753
P03369
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4OBG_1_k12
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31275
A0A0B4J2H0
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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5OGI_1_k12
0
-2
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753
B1JGH2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6SKS_1_k12
0
-4.1
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75015658
P00327
[CH1][=Branch2][Ring1][Ring2][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH2][OH0][C@@H1][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
CC(C)=CCCC(C)=CCCC(C)=CCOC(CO)CO
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7CAV_1_k12
1
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444205
Q5SHF5
[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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4QO5_1_k12
0
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s212
P29476
[CH0][Branch2][Ring1][Branch2][CH2][CH2][CH1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][O][=CH1][CH0][Branch1][=N][CH2][CH2][C@@H1][NH0][Branch1][C][CH3][CH2][CH2][CH2][Ring1][=Branch1][=CH1][CH0][Branch1][C][FH0][=CH0][Ring2][Ring1][N][FH0]
CC1=CC(CCc2cc(CC[C@H]3CCCN3C)cc(F)c2F)NC(N)=C1
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6NGZ_1_k12
1
-11
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10442
P19793
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCCO
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7ZHB_2_k12
0
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s679
P42371
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5ZCW_1_k12
1
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447053
Q8YC41
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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8BXY_3_k12
0
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174
P49366
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GKYSSDPEWASIKPIELNDGSDFGAMPLATISYSPEYLEATSYLRAVMAANEMSERALRLTGDIISMNPAHYTVWIYRAKILFALGKDLNEEIEWLNKVALKHLKNYQIWHHRQVLMSSRAHFPTLPPREQDFLMEMFAQDAKSYHVWTYRHWLVRHFKLWDHPREIQDVEALLKADVRNNSAWNHRYMLRFGPRDENEFDAGLHNTTGPSSEKGRLPVVDEDLVDSELQYSQSRILEAPENRSPWSYARGVLQAAGRPLSEWKDFARSFVAVKSSHAIEWLADVYAEEDGSEGSAAEAVKMLTLLKEKYDPIRRNYWEY...
4LNG_1_k12
0
-2.7
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8172
P30405
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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GNPLVYLDVDANGKPLGRVVLELKADVVPKTAENFRALCTGEKGFGYKGSTFHRVIPSFMCQAGDFTNHNGTGGKSIYGSRFPDENFTLKHVGPGVLSMANAGPNTNGSQFFICTIKTDWLDGKHVVFGHVIEGMDVVKKIESFGSKSGRTSKKIVITDCGQLS
6R9U_1_k12
0
-3.5
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s500
P19139
[CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][NH0][Branch1][C][H][CH1][=CH0][Branch2][Ring1][#Branch2][C@@H1][CH1][=CH1][CH1][=CH0][Branch1][#C][NH0][Branch1][C][H][C@@H1][CH2][CH2][NH0][Branch1][C][H][CH2][Ring1][=Branch1][NH0][Ring1][=C][H][NH0][Ring2][Ring1][Branch1][CH1][=CH0][Ring2][Ring1][O][CH0][=CH1][NH0][Branch1]...
COC1=CC2NC=C([C@@H]3C=CC=C(N[C@@H]4CCNC4)N3)N2C=C1C1=CNN(C)C1
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6MOM_1_k12
1
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s369
Q8Y8D7
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CSC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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6RR2_3_k12
2
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60637217
Q32C32
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COC(=O)CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1
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6PVD_3_k12
1
-7.9
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2723785
P12497
[NH0][Branch1][C][H][CH0][=Branch1][C][=SH0][NH0][Branch1][C][H][CH2][CH2][CH2][Ring1][=Branch2]
S=C1NCCCN1
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5NOV_1_k12
0
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21158750
P09152
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1Y5N_3_k12
1
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15906
P02699
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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3DMX_2_k12
0
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90655273
P28720
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OS(O)(O)CCN1CCOCC1
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5WB2_3_k12
2
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s979
O43293
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CC[C@H](CO)NC1=CC=C2NC=C(c3ccc(C(=O)O)cc3)N2N1
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3BQR_3_k12
1
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s47
P24093
[C@@H1][Branch2][Ring1][Branch2][CH1][NH0][Branch1][N][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][BrH0][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH1][=CH1][Ring1][=N][NH0][Branch1][C][H][NH0][Branch1][N][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][CH1][=CH1][CH0][Ring2][Ring1][O][=OH0]
O=C1C=CN(C2=CCNC=C2)N[C@H]1C1C=CNN1c1cccc(Br)c1
GdLpMdQaFqTdLdPdVvRvLcCnKpEcIlElLpFlHqFdDqIpGdPdFpEpNvMcWlPlGsIsFlVvYnMlVlHcRvSlCqGnTpSpClFfEdLpEqKlLsCsRqFlIlMvSvVqKqKvNqYaRdRpVaPlYaHlNhWqKsHlAlVsTqVlAlHsCnMlYsAnIlLsQvNlNvHvTpLlFdTdDnLlElRsKvGqLlLsIlAlCsLnCqHlDqLgDnHpRpGlFdSdNlSvYlLcQvKlFvDvHpPpLlAcAvLvYpSvTpSlTsMrElQvHvHsFlSvQvTsVvSvIsLcQpLpEpGsHnNvIrFcSvTpLpSdSpSv...
GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE
5SHB_1_k12
1
-8.2
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