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
679
P03372
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDcMqLaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNsFiLwViQgAdGpNpVdQtLwRgVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIcDdYdDrCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7GLL_1_k12
0
-1.8
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1567
P06132
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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GFPELKNDTFLRAAWGEETDYTPVWCMRQAGRYLPEFRETRAAQDFFSTCRSPEACCELTLQPLRRFPLDAAIIFSDILVVPQALGMEVTMVPGKGPSFPEPLREEQDLERLRDPEVVASELGYVFQAITLTRQRLAGRVPLIGFAGAPWTLMTYMVEGGGSSTMAQAKRWLYQRPQASHQLLRILTDALVPYLVGQVVAGAQALQLFESHAGHLGPQLFNKFALPYIRDVAKQVKARLREAGLAPVPMIIFAKDGHFALEELAQAGYEVVGLDWTVAPKKARECVGKTVTLQGNLDPCALYASEEEIGQLVKQMLDDFG...
1URO_1_k12
0
-2.2
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49841217
O14757
[CH0][=Branch1][C][=OH0][Branch2][Branch1][#C][NH0][CH2][CH2][CH2][C@H1][Branch2][Ring1][=C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH1][Ring1][O][C@@H1][Ring2][Ring1][Branch1][CH0][=CH1][CH1][=CH0][Branch1]...
Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F
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6C1R_3_k12
1
-10.5
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s11
P9WNX1
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6NND_1_k12
1
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447718
P08235
[CH2][CH2][CH2][CH2][C@H1][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][Branch2][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
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1OT7_1_k12
1
-10.8
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31275
P24941
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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4DOE_4_k12
0
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176
P09960
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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IVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTV...
3FUK_2_k12
0
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753
C3LNL5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7AAK_2_k12
0
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177
P0DTC1
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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LFVALYDFVASGDNTLSITKGEKLRVLGYNHNGEWCEAQTKNGQGWVPSAYITPVNAPTYPPPLPP
4J9D_1_k12
0
-1.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0]
s593
P19801
[OH0][=S@][=Branch1][C][=OH0][Branch2][Branch1][=Branch2][CH0][=CH1][CH0][Branch1][S][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH0][Branch2][Ring1][N][NH0][Branch1][C][H][C@H1][Branch1][O][CH2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][CH2][SH0][CH0][=CH1][CH1][=...
CC1(C)CCC(c2ccc(Cl)cc2)[C@H](CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
EdFqPaGlMaSlQvSlNlRlEvLlVlVvDlFlLlSqYvKlLqSvQvKvGvYhSgWpSpQlFpVvIpPvMsAvAlVlKnQvAlLlRnEvAvGlDvEvFvEcLvRvYvRvRvAvFvSvDcLvTlSpQpLdHdIdTdPpGvTcAvYvQvSvFlEvQvVvVlNcEvLlFaRvDpGhVdNdWdGnRsIvVsAvFnFsSnFvGlGnAsLvCcVvEsScVvDvKvEvMnQsVnLcVnSvRvIsAsSvWvMsAsTvYcLcNnDpHpLvEsPvWvIcQvEvNqGpGhWsDvTvFvVsDvLvYsGd
EFPGMSQSNRELVVDFLSYKLSQKGYSWSQFVIPMAAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQVLVSRIASWMATYLNDHLEPWIQENGGWDTFVDLYG
4QNQ_1_k12
1
-10.4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1]
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119
P00489
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][NH0][Branch1][C][H][H]
NCCCC(=O)O
YdTdRaVaVeWeCeAfVaGdPdEqElQqKvKqCqQcQlWlScQvQvSvGvQrNsVyThCyAdTyAdSnTaTlDvDvCvIlVvLcVqLlKvGvEvAhDfAkLfNwLdDaGlGlYsIlYlTvAsGqKvCsGaLkVfPfVfLwAfEfNaRfKdSdSpKdHdSdSpLdDdCsVqLaRdPaThEdGfYfLfAkVfAkVkVfKfKvAvNvEpGpLdTaWlNvSpLqKfDqKfKeSeCeHfTqAaVdDrRgTdAqGrWhNlIlPsMvGlLvIvVcNvQvTvGvShClAvFsDqErFrFySnQaSyCqAhPqGpApDdPcKvSgRrLn...
YTRVVWCAVGPEEQKKCQQWSQQSGQNVTCATASTTDDCIVLVLKGEADALNLDGGYIYTAGKCGLVPVLAENRKSSKHSSLDCVLRPTEGYLAVAVVKKANEGLTWNSLKDKKSCHTAVDRTAGWNIPMGLIVNQTGSCAFDEFFSQSCAPGADPKSRLCALCAGDDQGLDKCVPNSKEKYYGYTGAFRCLAEDVGDVAFVKNDTVWENTNGESTADWAKNLKREDFRLLCLDGTRKPVTEAQSCHLAVAPNHAVVSRSDRAAHVEQVLLHQQALFGKNGKNCPDKFCLFKSETKNLLFNDNTECLAKLGGRPTYEEYL...
3V5A_3_k12
0
-3.4
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s636
P9WPY3
[CH1][=CH1][CH0][=CH0][Branch1][Branch1][NH0][Ring1][Branch1][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][CH0][Ring1][O][=CH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Ring1][#Branch2][=OH0]
NC1NC(=O)C(=C2CCNC(=O)c3[nH]ccc32)N1
VdEpDqWwDdLfVdQdTfLqGdEpGvEtVkQtLwAtVaNrRpVpTpErEdAtVwAiVkKnIkVdDqMqKvRvEvNlIvKvKvEqIvCvIvNqKvMvLdNdHdEpNqVaVwKhFwYdGdHwRdRcEpGdNrIiQiYiLtFtLtEhYdCaSpGqGaEfLqFlDvRqIqEdPaDqIaGaMhPdEpPvDvAlQlRqFqFlHvQlLvMlAvGqVlVvYvLcHvGvIqGqIkTfHqRqDaIdKaPrEnNqLwLgLqDhEpRvDgNhLtKhIgShDdFsGsLvAmTdVgFqRaYdNpNrRdEgRhLwLdNqKdMqCdGyTaLaPlYl...
VEDWDLVQTLGEGEVQLAVNRVTEEAVAVKIVDMKRENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLK
2C3J_1_k12
1
-9.2
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3HSZ_2_k12
0
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10062691
Q04609
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O=C1c2ccc(O)cc2O[C@H](O)[C@H]1c1ccc(O)cc1
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1ZG3_2_k12
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753
P24941
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4NU8_1_k12
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154429961
P14350
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4REM_2_k12
1
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92824
Q9AGA6
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O=C(O)C[C@@H](O)C(=O)O
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6DUX_5_k12
0
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s953
P00163
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3ILJ_1_k12
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174
P06276
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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DIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVN...
6F7Q_2_k12
0
-2.7
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174
Q3HVN1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDENALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAGTSEFLNKMTESTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYVWSSKTKTVWDWELMN
6ASP_1_k12
0
-2.5
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s888
U5T8W0
[CH2][Branch2][Ring2][=N][CH0][=CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][C][CH3][=CH0][Branch2][Ring1][Ring2][CH2][C@H1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][CH2][CH3][=CH0][Ring1][=Branch2][CH3][NH0][Ring2][Ring1][#Branch1][H][CH0][=CH0][Branch1][=Bran...
CCC1=C(C)C(=O)NC1=Cc1[nH]c(Cc2[nH]c(C[C@H]3NC(=O)C(CC)=C3C)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
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7SUT_3_k12
1
-10.9
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Q95M18
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6A6K_1_k12
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332
P58154
[CH0][Branch1][Ring1][CH1][=CH2][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][N]
C=Cc1ccc(O)c(OC)c1
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2QU9_1_k12
2
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174
P03951
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PBP_1_k12
0
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176
P18858
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7KR4_1_k12
0
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679
Q9ESU6
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6CZU_3_k12
0
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174
P11938
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4BJT_1_k12
0
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679
P22498
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
CdGaLdVkAfSfNqLpNqLaKaPaGpEwCkLkRkVwRkGwEwVfAaPqDpAfKaSkFkVwLkNfLwGaKhDdSpNqNwLtCqLkHiFwNmPqRgFcNhApHpGnDdAhNrTkIiVkCiNwStKgDhGrGnArWtGdTdEiQdRiEdAdVdFrPqFdQhPhGgSdVmAwEmVwCmIwThFdDdQqAaNwLiTwViKaLtPpDpGgYdEiFdKtFdPgNrRpLdNdLdErAgIiNgYiMiAdAmDdGgDrFiKgItKdCdViAdFiDdCdGaLdVkAfSfNqLpNfLaKfPaGpEkCkLkRkVwRkGwEwVqAaPqDpAfKq...
CGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKCVAFDCGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKCVAFD
7LTA_1_k12
0
-2.3
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753
P22862
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SCFVAKDGTQIYFKDWGSGKPVLFSHGWLLDADMWEYQMEYLSSRGYRTIAFDRRGFGRSDQPWTGNDYDTFADDIAQLIEHLDLKEVTLVGFSMGGGDVARYIARHGSARVAGLVLLGAVTPLFGQKPDYPQGVPLDVFARFKTELLKDRAQFISDFNAPFYGINKGQVVSCGVQTQTLQIALLASLKATVDCVTAFAETDFRPDMAKIDVPTLVIHGDGDQIVPFETTGKVAAELIKGAELKVYKDAPHGFAVTHAQQLNEDLLAFLKRGSHHH
8PI1_1_k12
0
-2.9
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s809
P53350
[CH1][=CH0][Branch2][Ring2][=Branch2][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH1][NH0][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][C@H1][Branch1][Ring1][CH2][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH0][Ring1][=N][=CH1][NH0][Ring2][Ring1][C][H][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][Branch2][Rin...
CC[C@@H]1C(=O)N(C)C2=CNC(Nc3ccc(C(=O)N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)NC2N1C(C)C
AdKdEdIdPdEqVwLdVaDdPpRvSvRrRwRiYwVgRwGaRdFwLdGdKdGdGdFqAwKtCwFtEwIiSaDtApDvTvKrEdViFwAiGkKtIkVgPwKcSvLvLvLpKdPpHvQsRvEvKlMvSvMvElIcSvIlHqRqSvLdAdHdQpHaVaVkGdFwHdGdFwFdEdDdNpDtFiViFiVtVtLiEhLdCaRpRqRqSwLqLvElLlHlKvRqRpKqAaLaTdElPlEvAlRlYqYqLlRvQlIvVlLvGqClQvYrLcHvRvNqRqVkIaHqRlDaLdKdLgGnNqLfFgLqNhEpDqLgEhVtKhIgGdDdFsGs...
AKEIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKVLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAP
3FC2_2_k12
1
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5280805
P42330
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C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
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1RY8_2_k12
1
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8900
292154
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH3]
CCCCCCC
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MRLAYVKNHEIYGEKLLGLTLRERIEKTLQRAGFDVRFFDELSLEEAEDYLIILEPVLILERDLLLEGRKILVSDGFTVGYFFGGDFRTVFDGNLQSSIEKYLSLNNLESYEIWAIKLSNDNLKTAEKLLLSSLIYDGWIAREINRKVSLRISRLLADTSVTPNQITVFSFFLSLVGSALFLLNSYLTTLLAGVIIQLHSIIDGCDGEIARLKFMESKYGAWLDGVLDRYSDFIIVFSITYVLSASNPVYWIIGFLAAFASLMIAYTGDKFVAAYMRTYSPEGFAIPITRDFRLLIIFACSVVNLPSLALVIIALLGNFE...
4O6N_1_k12
0
-2.5
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s208
P22303
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6SLZ_1_k12
1
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s99
P9WNX1
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8F80_1_k12
1
-12
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8117
Q9C169
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6NT0_3_k12
0
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7525
P12497
[OH0][CH2][CH2][NH0][Branch1][Ring1][CH2][CH3][CH2][CH2][Ring1][Branch2]
CCN1CCOCC1
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HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
7AES_2_k12
0
-4.1
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8200
Q8XL08
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6YV6_1_k12
0
-3.6
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s859
A3U3H1
[C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][O][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@][Bran...
NC1=C2NCN([C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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1E7Y_1_k12
1
-8
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s696
P54687
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
DdSaEaVeAeLeVfTeGpAqTlSwGfIlGsLvElIlAqRlRvLvGqKvEvGvLhRqVyFeVyCeAeRaGdEpEvGsLqRvTvTsLvKvEvLsRvEvAvGvVgEnAyDyGyRdTyCaDqVlRlSdVlPvErIlElAvLrVlAlAvVsVcEvRvYpGrPaVhDaVeLyVeNhNeAfGaRdPfGaGfGaAqTvAvEvLgAdDpEvLrWlLvDvVrVlEsTgNlLaTvGsVlFvRsVnTvKvQsVsLcKpAvGsGcMcLvEvRvGqTaGhReIyVeNyIeAaSaTlGlGlKvQpGpVdVpHgArAvPsYnSsAvSnKsHvGnVv...
DSEVALVTGATSGIGLEIARRLGKEGLRVFVCARGEEGLRTTLKELREAGVEADGRTCDVRSVPEIEALVAAVVERYGPVDVLVNNAGRPGGGATAELADELWLDVVETNLTGVFRVTKQVLKAGGMLERGTGRIVNIASTGGKQGVVHAAPYSASKHGVVGFTKALGLELARTGITVNAVCPGFVETPMAASVREHYSDIWEVSTEEAFDRITARVPIGRYVQPSEVAEMVAYLIGPGAAAVTAQALNVCGGLGNY
2RHC_1_k12
1
-11.2
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[0,0,0,0,0,0,0,0,0,1,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0...
753
P49587
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdTaEeYaKeLeVeVeVdGfAdGqGpVlGqKlSvAlLlTvIcQcLvIaQpNnHaFgVdDpEdYdDpPqTqIdEwDdSwYdRwKdQfVdVaIfDpGnEdTtCyLiLyDiIyLiDrTdAhGdEdEdSdApMvRvDlQvYsMlRqTpGhEqGeFyLeCqVeFgAeIqNlNdTpKvSrFvEvDcIsHvHvYvRvEvQvIsKcRvVsKpDvSdElDqVgPqMyVeLyVeGhNeKpCpDvLdPpSrRgTpVhDdTpKvQnAvQvDvLvAcRvSvYsGvIhPhFyIaEyTaSyAsKhTvRgQhGcVsDvDvArFvYsTsLsVvRvEs...
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGEESAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTL...
5UK9_1_k12
0
-3.7
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s157
P29477
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH1][=CH0][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H][NH0][Ring1][=C][H]
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1JWJ_4_k12
2
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444205
P06276
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8AM2_1_k12
0
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176
Q8TF76
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3ILF_4_k12
0
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116939198
G0S7B6
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CS(=O)(=O)c1ccc(C(N)N)cc1
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1TX8_1_k12
2
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s185
Q95460
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OCCN1CCN(CCCS(O)(O)O)CC1
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5KF8_1_k12
2
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s159
P32055
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CCc1c(O)[nH]c(Cc2[nH]c(Cc3[nH]c(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)c1C
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2BV8_2_k12
1
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s667
Q6J8F6
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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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8SGD_1_k12
1
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753
P24524
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7OQF_3_k12
0
-2.5
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s723
P13255
[CH2][CH0][Branch2][Ring1][=Branch1][CH0][=CH1][CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][O][=CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][NH0][Ring2][Ring1][Branch2][H]
Fc1ccc(C2=C(c3ccc(F)c(C(F)(F)F)c3)CNN2)cc1
YdSfYdTlEvKlKlRaIpRfKfDeFfGfKfRdPdQfVlLdDdVfPdYqLlLlSvIpQlLvDvSqFqQpKqFaIdEdQdDdPpEdGlQpYhGyLlEvAvAlFlRvSlVlFpPfIfQdSfYdSpGqNqSkEiLkQgYwVdSaYkRdLwGaEpPwVlFdDpVlQqElCqQlIvRlGfVaTwYgSwAtPwLiRfVtKwLmRkLiVfIhYfEdRpEpAdPpEgGdTgVpKdDiIdKtEdQgErVfYtMaGaEtIfPwLdMaTdDpNqGsTfFtVrIhNtGsTfEtRwVhIfVfSwQaLkHfRfSaPaGaVkFfFkDdSwDqKaGq...
YSYTEKKRIRKDFGKRPQVLDVPYLLSIQLDSFQKFIEQDPEGQYGLEAAFRSVFPIQSYSGNSELQYVSYRLGEPVFDVQECQIRGVTYSAPLRVKLRLVIYEREAPEGTVKDIKEQEVYMGEIPLMTDNGTFVINGTERVIVSQLHRSPGVFFDSDKGKTHSSGKVLYNARIIPYRGSWLDFEFDPKDNLFVRIDRRRKLPATIILRALNYTTEQILDLFFEKVIFEIRDNKLQMELVPERLRGETASFDIEANGKVYVEKGRRITARHIRQLEKDDVKLIEVPVEYIAGKVVAKDYIDESTGELICAANMELSLDLL...
4ZH4_1_k12
1
-10.7
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s693
Q0PA35
[C@H1][Branch1][N][CH2][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][H][NH0][Branch1][C][H][CH2][Ring1][S][C@H1][Branch1][Ring1][OH0]...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
MdGpNdVfFaDaYdEfDqIkQdLfIfPfAdKaCfIdVdNdSaRlSvElCfDqTaTwVfTqLqGpKpHaKiFaKrLhPlVeVePaAdNqMfQqTqIfIdDdElRvIvAvTvYvLrAqEvNhNrYhFdYyIaMhHhRcFvQpPvEvKcRlIvSvFsIlRvDvMqQvSvRvGvLgIaArShIySeVdGeVvKpEdDcEvYlEvFvVlQvQvLcAlAvEvHvLrTaPhEqYeIyTeIhDdIdAlHaGqHlSdNvAsVnIlNvMvIqQlHsInKcKvHrLrPvEnShFqVyIeAyGdNeVdGqTaPlEvAsVqRvEvLvEvNvAs...
MGNVFDYEDIQLIPAKCIVNSRSECDTTVTLGKHKFKLPVVPANMQTIIDERIATYLAENNYFYIMHRFQPEKRISFIRDMQSRGLIASISVGVKEDEYEFVQQLAAEHLTPEYITIDIAHGHSNAVINMIQHIKKHLPESFVIAGNVGTPEAVRELENAGADATKVGIGPGKVCITKIKTGFGTGGWQLAALRWCAKAASKPIIADGGIRTNGDVAKSIRFGATMVMIGSLFAGHEESPGETIEKLYKEYFGSFVEHKGSLEDTLIEMEQDLQSSISYAGGTKLDSIRTVDYVVVKNSIF
2A1Y_1_k12
1
-8.9
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123818
P01556
[OH0][Branch2][Ring1][Ring2][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCO[P@](=O)(O)OCC[N+](C)(C)C
MdAlFlLvGqAlAcIvAlAlGvLvAlAvVvAqGlAvIvAqVlAvIvIlVvKvAvTlIvEvGvTcTvRvQpPvEvLcRnGpTvLsQvTvLcMsFvIvGrVnPcLvAsEnAvVvPsIvIvAsInVvIvSsLvLvIsLvFdMdAlFlLvGqAlAcIvAlAlGvLvAlAvVvAqGlAvIvAqVlAvIvIlVvKvAvTlIvEvGvTcTvRvQpPvEvLcRnGvTvLsQvTvLvMsFvIvGrVnPcLvAsEnAvVvPsIvIvAsInVvIvSsLvLvIsLvFdMdAlFlLvGqAlAcIvAlAlGvLvAlAvVvAqGlAvIvAqVlAv...
MAFLGAAIAAGLAAVAGAIAVAIIVKATIEGTTRQPELRGTLQTLMFIGVPLAEAVPIIAIVISLLILFMAFLGAAIAAGLAAVAGAIAVAIIVKATIEGTTRQPELRGTLQTLMFIGVPLAEAVPIIAIVISLLILFMAFLGAAIAAGLAAVAGAIAVAIIVKATIEGTTRQPELRGTLQTLMFIGVPLAEAVPIIAIVISLLILF
4CBK_1_k12
0
-3.7
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92210039
O85465
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90655273
P00698
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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4J0Q_1_k12
0
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8117
Q59967
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6LCN_2_k12
0
-3.6
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5288845
P42448
[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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AMLVIEDVRAYEVLDSRGNPTVKAEVTLSDGSVGAAIVPSGASTGSKEALELRDNDERFGGKGVLKAVANVNETIADEILGLDAFNQTQLDDTLRELDGTNNYSNLGANATLGVSMATARAAAAALGMPLYRYLGGANASILPVPMCNIINGGAHANNNVDFQEFMIMPFGFTSFKEALRSVCEIYAILKKELANSGHSTALGDEGGFAPNLANNTEPIDLLMTCIKKAGYENRVKIALDVASTEFFKDGKYHMEGKAFSSEALIERYVELCAKYPICSIEDGLAENDFEGWIKLTEKLGNKIQLVGDDLFVTNEDILRE...
3QN3_1_k12
0
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s22
P43951
[CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH0][Branch1][=C][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][P]
COc1ccc(C2C=CNN2)c(O)c1
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GGTHIDLLFHPPRAHLLTIKETIRKMIKEARKVIALVMDIFTDVDIFKEIVEASTRGVSVYILLDESNFNHFLNMTEKQGCSVQRLRNIRVRTVKGQDYFHGKMEQKFLLVDCQKVMYGSYSYMWSFEKAHLSMVQIITGQLVESFDEEFRTLYARSCVPSSFA
5QHP_2_k12
2
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174
P19549
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7BSB_2_k12
0
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444205
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s716
Q8RNT4
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CC(C)[C@@H](CO)NC1NC(Nc2cc(N)cc(Cl)c2)=C2NCN(C(C)C)C2N1
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ADQQYECAEIGGKVFKARDLKNGGRFVALKRVRVQTGEEGMPLSTIREVAVLRHLETFEHPNVVRLFDVCTVSTDRETKLTLVFEHVDQDLTTYLDKVPEPGVPTETIKDMMFQLLRGLDFLHSHRVVHRDLKPQNILVTSSGQIKLADFGLARIYSFQMALTSVVVTLWYRAPEVLLQSSYATPVDLWSVGCIFAEMFRRKPLFRGSSDVDQLGKILDVIGLPGEEDWPQAFAQPIEKFVTDIDELGKDLLLKCLTFNPAKRISAYSALSHPYFQDLER
2F2C_2_k12
1
-8
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71082
P05087
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCC[C@@H](N)C(=O)O
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MPKRTDIKSILILGAGPIVIGQACEFDYSGAQACKALREEGYRVINVNSNPATIMTDPEMADATYIEPIHWEVVRKIIEKERPDAVLPTMGGQTALNCALELERQGVLEEFGVTMIGATADAIDKAEDRRRFDVAMKKIGLETARSGIAHTMEEALAVAADVGFPCIIRPSFTMGGSGGGIAYNREEFEEICARGLDLSPTKELLIDESLIGWKEYEMEVVRDKNDNCIIVCSIENFDAMGIHTGDSITVAPAQTLTDKEYQIMRNASMAVLREIGVETGGSNVQFAVNPKNGRLIVIEMNPRVSRSSALASKATGFPIA...
1A9X_2_k12
0
-4.3
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753
P49419
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4RDC_1_k12
0
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s624
Q00511
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O=c1[nH]c2c(c(=O)[nH]1)NNN2
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3PK4_2_k12
0
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853642
P47811
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CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NN
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RPTFYRQELNKTIWEVPERYQNLSPVGYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFES...
5R9B_2_k12
2
-5.6
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P0A9S5
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5ZXL_1_k12
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160530
P08069
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6EUQ_3_k12
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444205
O26314
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7L0J_1_k12
0
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177
Q9Y3B8
[CH1][=Branch1][C][=OH0][CH3]
CC=O
IdEvEvLvLvRvKvIvIvEvDvDvVvRvHvIvAvEvLvEvDvIvEvKvWvLd
IEELLRKIIEDDVRHIAELEDIEKWL
5WLM_1_k12
0
-1.6
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[0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
27965
P25792
[CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH0][NH0][Branch1][C][H][CH1][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][CH3][CH0][Ring1][#Branch2][=CH1][Ring1][S]
COc1ccc2[nH]cc(CN(C)C)c2c1
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RPTFYRQELNKTIWEVPERYQNLSPVGSAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQ...
5R9C_2_k12
2
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8117
O95180
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6H6J_1_k12
0
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5564
Q9I4X3
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Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
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5YCS_2_k12
1
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5288834
P58154
[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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3SH1_4_k12
0
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2093
P0A2K1
[CH1][=Branch1][#C][=CH1][CH0][=Branch1][#Branch2][=CH1][CH1][=CH1][CH0][=Branch1][Ring1][=CH1][CH3][CH3][CH3][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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EVTQRELFEFVLNDPLLASSLYINIALAGLSILLFVFMTRGLDDPRAKLIAVSTILVPVVSIASYTGLASGLTISVLEMPAGHFAEGSSVMLGGEEVDGVVTMWGRYLTWALSTPMILLALGLLAGSNATKLFTAITFDIAMCVTGLAAALTTSSHLMRWFWYAISCACFIVVLYILLVEWAQDAKAAGTADIFSTLKLLTVVMWLGYPIVWALGVEGVAVLPVGYTSWAYSALDIVAKYIFAFLLLNYLTSNEGVVSGEVTQRELFEFVLNDPLLASSLYINIALAGLSILLFVFMTRGLDDPRAKLIAVSTILVPVVS...
4QRY_2_k12
1
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444205
A0A2U7QU15
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][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
SdKvWcKvVvFlIvDvQvIlNvRvSlLvEvNpYaEdPdCdSpSdQqNaClSpClYlHvGvVlIlEvEvDlLcTpPlFqRqGqGfIdSeRpKvMlMqAvEvVvVvRvRvKpLqGaTwHkYwQwIdTdKpNlRfLiYwRtEaNdDdCdMpFqPvSlRqCvSvGlVvEvHvFlIcLnEvVcIsGnRpLaPhDtMdEmMaVgIeNhVqRdDqYaPhQdVaPfKvWvMdEpPpAgIgPeVyFeSyFfSkKfTfSpErYgHsDyIrMhYaPdAtWsTqFcWaEaGrGaPaAcVpWpPpIqYrPnTrGhLrGhRvWvDqLvFlRlEv...
SKWKVFIDQINRSLENYEPCSSQNCSCYHGVIEEDLTPFRGGISRKMMAEVVRRKLGTHYQITKNRLYRENDCMFPSRCSGVEHFILEVIGRLPDMEMVINVRDYPQVPKWMEPAIPVFSFSKTSEYHDIMYPAWTFWEGGPAVWPIYPTGLGRWDLFREDLVRSAAQWPWKKKNSTAYFRGSRTSPERDPLILLSRKNPKLVDAEYTKNQAWKSMKDTLGKPAAKDVHLVDHCKYKYLFNFRGVAASFRFKHLFLCGSLVFHVGDEWLEFFYPQLKPWVHYIPVKTDLSNVQELLQFVKANDDVAQEIAERGSQFIRNH...
5L0U_1_k12
0
-3.9
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s1085
P04181
[CH1][=CH0][Branch2][Ring2][=N][NH0][Branch2][Ring2][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][NH0][Branch1][C][H][NH0][Ring1][#Branch2][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch1][H][CH1][=CH1][CH0][Branch...
Cc1cccc(N2NC(C(C)(C)C)=C[C@@H]2NC(=O)Nc2ccc(NC3=C4C=C(N)C=CC4NCN3)cc2)c1
KdDdApWqEaIdPdRpEvSqLwRdLfEdVdKfLpGdQdGdCdFqGfEtVwWgMwGtTgWgNnGpTpTaRtVkAiIkKtTwLgKdPpGpTpMdSdPlEvAvFvLcQvEvAvQvVvMlKvKvLqRdHdEpKaLaVwQhLwYrAhVwVhSrEdEpPrIiYmItViTtEhYdMaSvKvGfCfLqLlDcFcLlKpGdEdMvGvKqYvLdRdLpPvQlLlVlDvMlAlAlQsIvAlSvGsMvAvYsVcEvRvMvNqYhVfHdRqDdLdRaArArNqIwLgVaGhEpNpLrVrCiKhVgAgDdFpGvLpFpPnIqKlWlTfAqPlEc...
KDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGCLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
3F3V_1_k12
1
-13.4
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s155
P19866
[NH0][Branch1][C][H][CH1][Branch2][Ring2][C][NH0][Branch1][C][H][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Branch1][S][NH0][CH2][CH2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][CH2][CH2][Ring1][=Branch2][CH1][=CH1][Ring1][P][NH0][Branch1][C][H][CH1][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][CH0][=CH1...
CCC(=O)Nc1cccc(NC2NC(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)NC=C2C(F)(F)F)c1
GdEdAdPdNqQpAfLdLaRdIeLdKdEpTvEqFkKdKfIdKaVwLdGaSdGdAqFqGwTtVkYtKwGiLwWgIhPdEpGpEpKlVfKiIePtVkAiIkKiEwLtRdApTdSdPpKvAsNvKvElIvLvDvEqAlYvVvMqAsSrVdDdNdPqHaVaCwRhLfLpGhIwCyLdTdSvTiViQmLtIiMtQfLdMqPdFqGaCfLqLlDvYvVlRqEvHqKvDvNqIdGfSlQlYlLlLlNqWvClVlQsIvAlKvGqMlNvYrLcEvDvRqRqLkVfHqRqDdLdAaAsRnNqVkLgVhKnTfPsQnHgViKhIgThDdFs...
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELRATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPDMDDVVDADEYLI
5XDK_1_k12
1
-7.6
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679
P05460
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSvEvDcMqLaNpPpNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAaGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GFF_1_k12
0
-2
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s589
P9WPS1
[NH0][Branch1][C][H][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH0][CH0][Ring1][=Branch2][=CH1][CH1][=CH0][Branch1][C][BrH0][CH2][Ring1][#Branch1]
COC1=CC=C2CC(Br)=CC=C2N1
MdEpLdDdPpNqAvLvIlTlAvGvAlLlIvGvGlGcLvIlMqGvGvGlAcIvGqAlGvIvGqDlGvIvAlGvNvAcLlIvSvGvIcAvRvQcPvEpApQsGvRvLsFvTvPvFsFcIvTsVnGvLvVsEvAvAsYnFvIvNsLnAvFvMsAcLcFsVnFvAvTnPdGpLrQd
MELDPNALITAGALIGGGLIMGGGAIGAGIGDGIAGNALISGIARQPEAQGRLFTPFFITVGLVEAAYFINLAFMALFVFATPGLQ
4V1F_1_k12
0
-4.1
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s132
Q9NV35
[NH0][Branch1][=Branch2][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Ring1][O][=SH0]
NC1NC(=S)C2=C(N1)N(C1CCCCC1)CN2
RdPaGfVeGkVeGfVeVfVeTaSeCpKvHqPpRqCwVtLkLwGwKaRfKaGdSdVpGlAhGqSaFiQgLgPqGmGdHgLdEdFpGpEdTdWnEvErCrArQqRvEsTcWcEqEaAwAvLfHgLwKdNpVkHdFwAfSdVwVaNwSdFdIpEvKvEvNnYhHtYyViTyItLyMiKyGtEyVtDpVvTvHpDpSrEgPtKdNrVnEpPcEnKtNtEvSdWiEdWtVdPrWpEvEgLdPdPdLlDvQrLhFdWpGvLvRsCvLcKvEvQlGvYgDdPnFpKdEdDdLrNcHsLcVvGpYpKdGrNdHd
RPGVGVGVVVTSCKHPRCVLLGKRKGSVGAGSFQLPGGHLEFGETWEECAQRETWEEAALHLKNVHFASVVNSFIEKENYHYVTILMKGEVDVTHDSEPKNVEPEKNESWEWVPWEELPPLDQLFWGLRCLKEQGYDPFKEDLNHLVGYKGNH
7NR6_2_k12
1
-8.6
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P40337
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Q00446
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ESVTANIENVKKVAHHIQKLTSIVPEIGIICGSGLGKLADGVKDKITIPYTKIPNFPQTSHSGNLIFGTLSGRKVVVMQGRFHMYEGYSNDTVALPIRVMKLLGVKILMVSNAAGGLNRSLKLGDFVILKDHIYLPGLGLNNILVGPNQEAFGTRFPALSNAYDRDLRKLAVQVAEENGFGNLVHQGVYVMNGGPCYETPAECTMLLNMGCDVVGMSTIPEVVIARHCGIQVFAVSLVTNISVLDVESDLKPNHEEVLATGAQRAELMQSWFEKIIEKLPKD
1TD1_1_k12
0
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s470
Q939D2
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][=N][CH2][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][=Branch2]
CC1NC=C(COP(=O)(O)O)C(CNCC(=O)O)=C1O
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MFNNEPLEQIDKELHDILADEEKRQRETINLIASENLTNGAVRECLGNRVSNKYSEGYPKKRYYGGNDFIDKIEELCQKRALEAFNVSDEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDMFESKLYKCNSQGYVDLDAVREMALSFKPKVIICGYTSYPRDIDYQQFRQICDEVNAYLFADISHISSFVACNILNNPFLHADVVTTTTHKILRGPRSALIFFNKKRNPGIEQKINSAVFPSFQGGPHNNKIAAVACQLKEVHSPAFKEYTQQVLLNSKALAKALISKQIDLVT...
5GVK_1_k12
1
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6115
O32323
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch2]
Nc1ccccc1
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1HJ9_1_k12
0
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753
P0A2K1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdYwSdFwKdCfVqNdSkLdKfEdDvHvNqQfPfLfFqGdVkQeFwNaWqHlSdKdEdGpDaPfLtVkFmAwTiVfGfSqNqRkViTwLiYwEgCaHdSpQsGrEdItRhLtLqQdSmYdVrDdApDdArDrEwNtFwYnTeCkAeWkTfYaDdSvNpTpSsHqPiLwLmAwViAfGfSqRqGqIkIiRfIiIaNrPsInTvMrQdCrIpKdHiYdVhGdHpGrNgAtIwNqEyLwKyFaHqPqRvDdPrNqLwLiLwStVwSgKqDvHqAwLiRwLiWgNrInQvTlDrTdLtVaAaIiFaGeGdVpEqGgHgRpDgEg...
KYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVCTTLT...
5U5H_2_k12
0
-3.7
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753
P0C024
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
IdVaGqGwYdTfCpGdAqNlTpVqPqYqQwVkSfLwNdSqGpYhHgFfCeGiGwSgLdIaNfSqQwWkVtVkSfAfAqHvCvYdKdSpGrItQwViRwLgGrEdDfNqIpNvVdVdEpGdNrEiQdFiIfSdAfSpKdSkIaVqHdPpSpYqNdSpNvTlLrNaNrDgImMiLmItKtLtKpSdAtAdSdLdNdSsRsVhAdSgIfSaLaPdTpSdCfAdSdAfGfTfQkCwLkIqSkGfWqGaNfThKdSlSpGdTgSdYtPdDrVgLmKtCiLaKiAkPtIwLhSdDpSvSlCqKcSvAlYpPpGpQrIdTdSpNfMk...
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
2AYW_4_k12
0
-2.6
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124886
P25774
[CH0][=Branch1][C][=OH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][SH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H]
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
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SPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHGGPQYCRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFLVFLVGRVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHFLPAALRAALLGRLRTLRPW
4BPM_2_k12
2
-5
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s845
Q9KI21
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CN1NC=C(C(=O)N2CCC2)C1C(=O)NC1C=C(C2C=CC=CN2)NN1
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5SF0_1_k12
1
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s3
Q9BXT4
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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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1MEH_2_k12
1
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s201
Q16539
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C[S@](=O)c1ccc(C2NC(C3=CCNC=C3)=C(c3ccc(F)cc3)N2)cc1
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ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPY...
1A9U_1_k12
1
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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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3NNB_1_k12
0
-3.3
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s647
Q9UJ71
[CH1][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][C@H1][Branch1][#Branch2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][NH0][Ring2][Ring1][Ring2][H]
O=C(O)CCC[C@H]1NC(c2ccc(Cl)cc2)NO1
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7G0Q_2_k12
1
-7.4
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s510
P00778
[CH2][CH0][=CH0][CH0][=Branch2][Ring1][Branch2][=CH0][CH0][=Branch1][=Branch1][=CH1][NH0][Ring1][=Branch1][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][=N][CH1][=CH1][CH0][Ring2][Ring1][Ring1][=CH1][CH0][=CH0][Ring2][Ring1][#Branch1][OH0][CH2][OH0][Ring1][Branch1]
COc1ccc2c(c1OC)=CN(C)c1c3c(ccc1=2)=CC1=C(C3)OCO1
AdPaTqAaPwSaIwDpMcYvGvSqNvNnLqQeFwSeKqIwEfLaAdMaEpTdTaSfGaYqNvDvMgViKdYgHhEqLwAiKkIgKkViKkFtNfQrWpSdGdThSqGaDfTkYkNfVkYdFwDqGrVhKtVdAdTmGdAgIdTdGhSgQmTdTiAdSiFdEiYhGhQdGfGaLkYtQfMmEkImEwAhCdDhApTvGgCiShKiSdAhPtVdEiIhTgIyAhDaTqDlGlSrHhLaKaPaLaTdMaNdVeDqPvNlNqKdSdYdNcTfDpPlSlIfVaMeGeTfYeFdVeElWpGcIcYpGlRlDvYaTaVpDrNhMdPp...
APTAPSIDMYGSNNLQFSKIELAMETTSGYNDMVKYHELAKIKVKFNQWSGTSGDTYNVYFDGVKVATGAITGSQTTASFEYGQGGLYQMEIEACDATGCSKSAPVEITIADTDGSHLKPLTMNVDPNNKSYNTDPSIVMGTYFVEWGIYGRDYTVDNMPVDNLTHILYGFIPICGPNESVKSVGGNSFNALQTACRGVNDYEVVIHDPWAAYQKSFPQAGHEYSTPIKGNYAMLMALKQRNPDLKIIPSIGGWTLSDPFYDFVDKKNRDTFVASVKKFLKTWKFYDGVDIDWEFPGGGGAAADKGDPVNDGPAYIALMR...
3ARW_2_k12
1
-10.2
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6327
Q60182
[ClH0][CH3]
CCl
SdGdIdSdLdDdNfSeYaKpMcDpYqPpEaMqGeLaCeIeIeIeNqNeKfNaFaHdKvSvTvGvMdThSgRaSfGqTsDvVlDlAvAvNlLvRvEvTlFvRvNvLlKrYhEpVyRdNyKdNyDqLaTaRlEvErIlVlEvLvMlRlDvVrSlKpEdDqHcSlKrRhSqSeFeVhCyVeLyLaSaHaGaEeEaGqIwIgFgGhTrNyGgPiVdDgLpKcKsIsTcNlFcFqRfGcDvRnCrRvSsLcTnGpKhPaKyLeFyIeIyQqAyCaRhGaTdEdLfDaClGdIdEpTdHvKpIdPgVrEpAaDrFyLkYyAwYfSq...
SGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIMSMLTKELYFYHHDEVD
5IBP_2_k12
0
-1.2
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8141
P02945
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCCC
IdTvGvRdPvElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAvFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTlIsLcAlLlVnGvAlDsGnIlMlIsGvTlGqLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSvMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GAD_4_k12
0
-3.4
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