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
s74
P17164
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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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VDDAINGLSEEQRQLRQTMAKFLQEHLAPKAQEIDRSNEFKNLREFWKQLGNLGVLGITAPVQYGGSGLGYLEHVLVMEEISRASGAVGLSYGAHSNLCINQLVRNGNEAQKEKYLPKLISGEYIGALAMSEPNAGSDVVSMKLKAEKKGNHYILNGNKFWITNGPDADVLIVYAKTDLAAVPASRGITAFIVEKGMPGFSTSKKLDKLGMRGSNTCELIFEDCKIPAANILGHENKGVYVLMSGLDLERLVLAGGPLGLMQAVLDHTIPYLHVREAFGQKIGHFQLMQGKMADMYTRLMACRQYVYNVAKACDEGHCTA...
1IVH_2_k12
1
-13
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767
P02699
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
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3GUP_2_k12
0
-2.5
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445184
O88279
[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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8OK4_2_k12
0
-2.9
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753
Q8C3P7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5VQB_2_k12
0
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753
P08144
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RSTLVHWFRKGLRLHDNPALSHIFTAANAAPGRYFVRPIFILDPGILDWMQVGANRWRFLQQTLEDLDNQLRKLNSRLFVVRGKPAEVFPRIFKSWRVEMLTFETDIEPYSVTRDAAVQKLAKAEGVRVETHCSHTIYNPELVIAKNLGKAPITYQKFLGIVEQLKVPKVLGVPEKLKNMPTPPKDEVEQKDSAAYDCPTMKQLVKRPEELGPNKFPGGETEALRRMEESLKDEIWVARFEKPNTAPNSLEPSTTVLSPYLKFGCLSARLFNQKLKEIIKRQPKHSQPPVSLIGQLMWREFYYTVAAAEPNFDRMLGNVY...
7QUT_2_k12
0
-3.5
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444205
P08246
[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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6E69_1_k12
0
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155321
O05394
[CH0][Branch1][C][BrH0][=CH0][Branch1][C][BrH0][CH0][Branch1][C][BrH0][=CH1][NH0][Ring1][Branch2][H]
Brc1c[nH]c(Br)c1Br
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6OHJ_1_k12
0
-4.5
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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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HMASMKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVSTRGVAKAVDFIPVESLETTMR
6DIS_2_k12
0
-3.2
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149747430
B1JRN4
[CH1][=Branch1][#C][=CH1][CH0][=Branch1][#Branch2][=CH1][CH2][CH2][CH0][Branch1][C][CH3][=CH1][CH3][CH3][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@][Ring1][#Branch1][Branch1][C][CH3][CH3]
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1DWJ_4_k12
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7FSO_1_k12
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4MFQ_4_k12
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176
P55055
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4DK8_1_k12
0
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174
P01901
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2E3V_3_k12
0
-2.6
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s294
Q95M18
[NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH0][CH1][=CH1][CH0][Branch2][Ring1][Ring1][CH2][CH2][CH0][=CH1][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][H][=CH1][CH1][=CH1][Ring1][#Branch2][=CH1][CH1][Ring2][Ring1][O][Ring2][Ring1][C]
CNCc1cccc(CCC2=CC3NC(N)=CC(C)=C3C=C2)c1
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5UNV_2_k12
1
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s680
P00366
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NC1=CN[C@H](SC2C=CC=CN2)C=C1
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7FJW_1_k12
2
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137088
B8NJH3
[CH1][Branch1][Ring1][OH0][H][=CH1][OH0][H]
OC=CO
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SNAETVAAIKTLIQQLAQSTDQFGRAEINDALRELQYSLETPFDTVMRMSLDTAQVAVARIGSDLGLFKHLSQCASPQSAEELADHLGCGRELMSRLLRYMASVRMVQQTDDIKYISSNITQTLAVPGLEAGMRHAFENLWPVLMALPDFLAERKYPDIVDAKDTAFQKAFNTDQDCFHWLATQPTRIANFKVLLTDERTPNFLSTFPLEKELGSWSAEPEKALFVDIGGGMGHACIRLREKYPNQPGRVILQDLPPVLQAAQATLPLSGIESMPHNFHTPQPVQGAKFYFLRLILRDFPDHQALEILQNIVPAMDAESR...
6IX8_3_k12
0
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753
Q2G1Q2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWK...
4D39_2_k12
0
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s114
P76113
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OC[C@H]1O[C@@H](N2CNC3=C(O)NCNC32)[C@H](O)[C@@H]1O
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8JB3_1_k12
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176
O30973
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1D2V_2_k12
0
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90207
P06276
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOCCO
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SLRPLYMDVQATTPLDPRVLDAMLPYLINYYGNPHSRTHAYGWESEAAMERARQQVASLIGADPREIIFTSGATESNNIAIKGVARFYRSRKKHLITTQTEHKCVLDSCRSLEAEGFQVTYLPVQKSGIIDLKELEAAIQPDTSLVSVMTVNNEIGVKQPIAEIGRICSSRKVYFHTDAAQAVGKIPLDVNDMKIDLMSISGHKIYGPKGVGAIYIRRRPRVRVEALQSGGGQERGMRSGTVPTPLVVGLGAACEVAQQEMEYDHKRISKLSERLIQNIMKSLPDVVMNGDPKHHYPGCINLSFAYVEGESLLMALKDVA...
8TVT_8_k12
0
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753
Q96XT2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ISEVQLVESGGGLVQPGGSLRLSCAASGFNVSSYSIHWVRQAPGKGLEWVAYISSSSGYTYYADSVKGRFTISADTSKNTAYLQMNSLRAEDTAVYYCARTWYYGFDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKTQSPSSLSASVGDRVTITCRSVSSAVAWYQQKPGKAPKLLIYSASSLYSGVPSRFSGSRSGTDFTLTISSLQPEDFATYYCQQFKRQKEPITFGQGTKVE...
4XH2_1_k12
0
-4.4
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s115
P43220
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NC1=CCN([C@@H]2O[C@@H](COS(O)(O)NC(=O)[C@@H](N)CC(=O)O)[C@@H](O)[C@H]2O)C(=O)N1
GdMdRqRfTpHdYeAaGqSpLdRaEpTvHqVaGfEdEkVgVkLyEkGaWwVfNqRaRwRdDdLdGpGqLkIiFwLtDfLgRdDdRlEnGfLtVaQiLeViAeHhPpApSaPpAaYsAvTvAsEvRvVaRdPgEgWfViVkRiAfKiGaLgVkRhLaRdPpEdPfNdPvRqLgArTrGrRgViEhVgEhLtSrAhLmEdVtLpAgEhAdKdTdPdPpFaPhVqDrAqGvWsRsGvEhEdEgKdEdAdSdEvElLsRcLlKqYvRvYvLsDvLcRsRhRnRlMlQvElNlLqRvLlRlHvRlVlIvKvAlIlWcDvFlLvDv...
GMRRTHYAGSLRETHVGEEVVLEGWVNRRRDLGGLIFLDLRDREGLVQLVAHPASPAYATAERVRPEWVVRAKGLVRLRPEPNPRLATGRVEVELSALEVLAEAKTPPFPVDAGWRGEEEKEASEELRLKYRYLDLRRRRMQENLRLRHRVIKAIWDFLDREGFVQVETPFLTKSPEGARDFLVPYRHEPGLFYALPQSPQLFKQMLMVAGLDRYFQIARCFRDEDLRADRQPDFTQLDLEMSFVEVEDVLELNERLMAHVFREALGVELPLPFPRLSYEEAMERYGSDKPDLRFGLELKEVGPLFRQSGFRVFQEAESV...
6HHX_1_k12
1
-9.8
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4369452
O43854
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2BGE_1_k12
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12000813
P29474
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4UO5_2_k12
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713
A0A0M3Q1Q3
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3K4V_3_k12
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A0A0A8IDB7
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4P77_2_k12
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6409
Q8DIQ1
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1SBY_2_k12
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168300837
Q01063
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7FW0_1_k12
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753
Q4J989
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8ETZ_1_k12
0
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176
Q57431
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4ILC_3_k12
0
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s759
P06312
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5T7E_1_k12
1
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174
Q9R1E6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdPdHdAdFaKdPaGaDfLwVwFqAfKdMdKpGpYdPaHrWfPtAwRtIfDhDdIaAdDvGvAhVdKdPaPpPpNqKwYtPwIiFqFgFaGqTvHrEdTtAdFtLhGhPvKvDgLtFgPgYcDvKvScKcDvKpYrGlKdPdNdKpRdKhGrFrNvErGrLsWcEcInQvNpNpPrHpAdSdYpSd
MPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS
7HHM_2_k12
0
-2.6
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174
P02945
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
NdNvNqIwIdKdFdDaKqAwRiFwTgVcLqTdElHfLkIiRkIiEfYgSfEpTvGsEdFaEfEpRfMaTfQlMfVfQdNdRsEdFhSdEdVdNdFwDdIwIdEdKdEpEqTkIiEwIiIgTgSpTfVkHtLwYiYaNrGyGdEdFqTfNqAvSgLtFkAmDaVtKpFdNpFlSdVpYpSqNrRmWdYgFpGpEdKdStDpGfNfLlKfGaTaTdRfTfLqDaMvIpDaGfEdCdPdLgEhDgGfIqMdSgKqNsGqFkAdVkLdAwDdKcGgKaVgLaTdEpVvGgDaIgApGaNhSgVsSrTnItDiLmYmLiFgArYr...
NNNIIKFDKARFTVLTEHLIRIEYSETGEFEERMTQMVQNREFSEVNFDIIEKEETIEIITSTVHLYYNGGEFTNASLFADVKFNFSVYSNRWYFGEKSDGNLKGTTRTLDMIDGECPLEDGIMSKNGFAVLADKGKVLTEVGDIAGNSVSTIDLYLFAYGRDYRQALKDFYQLTGNTPKLPRFALGNWWSRYYDYSDKSYLALMDKFTDKKVPLSVSVIDMDWHKVSEVPSRFGSGWTGYSWNKKLFPNPENFIDELHQRKLKVTLNDHPADGIRAFEDPYPQVAQTLDLNTELEEAAKFDFDNLKFRKAYFEEVHGPL...
7WJD_1_k12
0
-2.8
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6503
U5T8W0
[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
TdKeVeSeVeIeGpAcAlGdTqVaGsAlAlAlGqYlNlLlAqLqRvDqVlCdDaEeLyVeFyVeDyIdPpKvMcEqDvKsTsVqGvQsAqAvDvTsNcHvGsIrAvYvDgSyNnTyVrVyTgQyGdGyYlElDvTcAaGpShDqVeVyVeIyTaAdGaIdPdRdQdPvGpQqTdRqIlDnLrAlGlDrNcAlPvIvMlDlDvIvGlSvSsLnAcEvYrNyDpDaFhVaSyIeTyTaSyNpPvVfDqLqLnNlRaHsLsYvEvTsGhDdRdDdRqHlKrVsIwGyFdGaGfRqLlDlSfAlRlFlRlYvVlLvScQvRvFv...
TKVSVIGAAGTVGAAAGYNLALRDVCDELVFVDIPKMEDKTVGQAADTNHGIAYDSNTVVTQGGYEDTAGSDVVVITAGIPRQPGQTRIDLAGDNAPIMDDIGSSLAEYNDDFVSITTSNPVDLLNRHLYETGDRDRHKVIGFGGRLDSARFRYVLSQRFDVPVKNVDATILGEHGDAQVPVFSKVRVDGNDPAFSADEKEEILGDLQESAMDVIERKGATQWGPATGVAHMVEAVLHDTGEVLPGSLVLDGEFGYEDTAFGVPVKLGSNGIEEVVEWDLDDYEADLMDDAAEKLRDQYDEIATKVSVIGAAGTVGAAAG...
4BGU_1_k12
0
-3.9
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529
P60175
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7UXV_1_k12
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753
P56419
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5C2I_1_k12
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753
P68082
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdLdSdDpGvElWlQvQlVqLvNvVlWvGvKvVcEvAvDpIqAlGvHlGlQlEqVlLvIlRqLlFcTvGvHpPvEvTvLqEvKlFdDpKvFrKpHvLpKpTdEvAvEsMsKvApSdEpDvLsKsKvHvGrTnVvVvLvTvAlLvGvGvIqLsKvKvKvGlHvHqEpAvEsLqKlPvLvAlQvScHcAvTpKpHsKnIpPaIlKvYsLlEvFsIsSlDvAsIsIvHvVsLsHcSvKvHpPpGpDnFcGdApDsAsQvGvAsMsTsKvAsLsEvLsFsRsNvDvIsAvAvKsYcKvEvLvGvFgQgGd
GLSDGEWQQVLNVWGKVEADIAGHGQEVLIRLFTGHPETLEKFDKFKHLKTEAEMKASEDLKKHGTVVLTALGGILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISDAIIHVLHSKHPGDFGADAQGAMTKALELFRNDIAAKYKELGFQG
2V1I_1_k12
0
-2.5
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444205
O14965
[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
EdPcCwVdEdVdVdPpNlIeTeYiQeCqMeEqLvNaFdYcKaIdPdDqNpLgPrFlSqTyKaNyLyDeLhSaFhNyPcLvRaHeLqGeSaYcSsFpFvSsFnPlEnLyQaVeLyDhLhSaRnCnEqIhQaTeIaEeDaGhAsYvQaSrLnSqHrLhSaTyLyIaLhThGdNhPcIhQdSyLyAyLlGrArFcShGnLpSaSqLyQaKeLyVeAhVeEnTnNqLdAaSeLcEpNsFpPnIcGlHnLnKlTnLyKaEeLyNeVhAeHhNhLaIhQaSdFqKaLdPdElYsFcSvNsLvTlNrLyEaHeLyDeLhSeSnNyKq...
EPCVEVVPNITYQCMELNFYKIPDNLPFSTKNLDLSFNPLRHLGSYSFFSFPELQVLDLSRCEIQTIEDGAYQSLSHLSTLILTGNPIQSLALGAFSGLSSLQKLVAVETNLASLENFPIGHLKTLKELNVAHNLIQSFKLPEYFSNLTNLEHLDLSSNKIQSIYCTDLRVLHQMPLLNLSLDLSLNPMNFIQPGAFKEIRLKELALDTNQLKSVPDGIFDRLTSLQKIWLHTNPWDCSCPRIDYLSRWLNKNSQKEQGSAKCSGSGKPVRSIICP
2Z65_1_k12
0
-4.1
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102150114
P05164
[C@H1][Branch1][Ring1][OH0][H][Branch2][Ring1][Ring1][CH2][OH0][CH0][=CH0][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch2][CH2][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)NC[C@@H](O)COc1cccc2ccccc12
EdSaAeCdTeLpQdSpEaTdHfPaPkLaTkWaQwKeCwSeSpGvGfTaCiTaQiQdTiGwSgVkVaIfDaAqNlWvRfWfTkHdAfTrNpSdSnThNgCqYaDdGqNaTaWgSdScTvLcCpPvDdNfEqTsCvAlKvNgCiChLtDyGhAdApYcAcSqTqYfGvVwThTdSdGyNfSkLiSkIgGfFaVwThQdShAvQhKiNdVgGkAtRkLmYfLiMpAnSdDlTqTwYgQdEwFdTqLaLeGqNkEkFkSkFwDkVkDqVqSqQlLfPdCaGqLkNwGwAfLkYkFwVwSqMwDdAgDfGqGqVcSvKpYaPvTs...
ESACTLQSETHPPLTWQKCSSGGTCTQQTGSVVIDANWRWTHATNSSTNCYDGNTWSSTLCPDNETCAKNCCLDGAAYASTYGVTTSGNSLSIGFVTQSAQKNVGARLYLMASDTTYQEFTLLGNEFSFDVDVSQLPCGLNGALYFVSMDADGGVSKYPTNTAGAKYGTGYCDSQCPRDLKFINGQANVEGWEPSSNNANTGIGGHGSCCSEMDIWEANSISEALTPHPCTTVGQEICEGDGCGGTYSDNRYGGTCDPDGCDWNPYRLGNTSFYGPGSSFTLDTTKKLTVVTQFETSGAINRYYVQNGVTFQQPNAELGS...
6GRN_2_k12
1
-9.1
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753
P45359
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4XL2_3_k12
0
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439709
Q13822
[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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1MW3_1_k12
0
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753
P47900
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3SPE_1_k12
0
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176
P03369
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
3O99_1_k12
0
-2.2
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520743
Q43315
[CH1][=Branch1][#Branch2][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCC=CCCCCCCCC
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MNIFRLTGDLSHLAAIIILLLKIWKSRSCAGISGKSQLLFALVFTTRYLDLFTSFISLYNTSMKLIYIACSYATVYLIYMKFKATYDGNHDTFRVEFLIVPVGGLSFLVNHDFSPLEILWTFSIYLESVAILPQLFMISKTGEAETITTHYLFFLGLYRALYLVNWIWRYYFEGFFDLIAVVAGVVQTVLYCDFFYLYVTKVL
6I6B_1_k12
0
-4.4
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GBX_1_k12
0
-1.8
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s720
P28822
[NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][C@@H1][CH2][CH2][OH0][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH0][Ring1][O][Ring1][#Branch1][CH0][=CH1][NH0][Branch1][C][H][CH1][=CH0][CH1][Ring1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CCC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)C1=CNC=C2C=CC=CC21
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCfMwVkQwVkTaCqGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDcMqLaNpPpNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQaArGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSsCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GH2_2_k12
1
-7.6
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445395
O66841
[CH0][=CH0][Branch1][P][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Ring1][=Branch2][H][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][CH3][=CH0][Branch1][C][CH3][CH1][=CH0][Ring1][Branch2][NH0][Ring2][Ring1][Branch1][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1]...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
RdSdYfPdAdIdPdRqIfYaAeEaTeTpLpNcMaLlLcKvRfAlKnKdPrRaVaHdSaIdDvEnYcLvKvDvGvGfYcQvAlLvEvKlAlLlNvMdSaPlEqEvIlIlDvWqVqDqKlSlTqLqRfGfGlGqGfAqGrFhPrTqGsKvKlWlKvFlAlVlQvNfPdGdPdReYeFeIeCeNqAaDaEpSdEfPfGlTdFdKfDlRlIsIcIlEgRhDvPvHsLlLlIvEsGlIrIlIsSsScYrAsInGnAhNqEeAyYeIyYeIhReGpEvYpPrArGsYqYvIsLnRvDvArIqEvEvAcKvKvKvGqFcLaGaKaNc...
RSYPAIPRIYAETTLNMLLKRAKKPRVHSIDEYLKDGGYQALEKALNMSPEEIIDWVDKSTLRGGGGAGFPTGKKWKFAVQNPGPRYFICNADESEPGTFKDRIIIERDPHLLIEGIIISSYAIGANEAYIYIRGEYPAGYYILRDAIEEAKKKGFLGKNILGSGFDLEIYVARGAGAYICGEETALIESLEGKRGHPRLKPPYPVQKGLWGKPTVVNNVETIANVPFIISMGWEEYRYIGPSDYAGPKLFPVSGKVKKPGVYELPMNTTLREVIFKYAGGTLGNKKVKAVFSGALDCFSSEELDIPMDYSPLGFGGTGT...
9FE5_1_k12
1
-9.9
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25201319
Q08603
[CH2][Branch2][Ring1][O][CH0][=Branch2][Ring1][=Branch1][=CH1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][CH3][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3]
CC(C)=CCCC(C)=CCCC(C)CCCC(C)=CCO[P@](=O)(O)OP(=O)(O)O
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AEAKRLEREQKLKLYQSATQAVFQKRQAGELDESVLELTSQILGANPDFATLWNCRREVLQHLETEKSPEESAALVKAELGFLESCLRVNPKSYGTWHHRCWLLSRLPEPNWARELELCARFLEADERNFHCWDYRRFVAAQAAVAPAEELAFTDSLITRNFSNYSSWHYRSCLLPQLHPQPRLPENVLLKELELVQNAFFTDPNDQSAWFYHRWLLGAGSGRCELSVEKSTVLQSELESCKELQELEPENKWCLLTIILLMRALDPLLYEKETLQYFSTLKAVDPMRAAYLDDLRSKFLLENSVLKMEYAQKDVTIKSD...
3DST_1_k12
1
-7.7
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s395
P29736
[C@@H1][Branch2][Ring1][=C][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][C@@H1][NH0][Branch1][C][H][OH0][CH0][Branch1][=Branch2][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][=CH1][Ring1][#Branch2][Branch2][Ring1][=Branch2][CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][CH3][CH1][=CH0]...
CCC(=O)N([C@H](C(=O)Nc1ccc(OC)cc1C)C1=CC=CNC1)[C@H]1C=C(C(C)(C)C)ON1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RH5_2_k12
1
-7.9
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64689
P00760
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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VTPQPPDILLGPLFNDVQNAKLFPDQKTFADAVPNSDPLMILADYRMQQNQSGFDLRHFVNVNFTLPKEGQSLREHIDGLWPVLTRSTENTEKWDSLLPLPEPYVVPGGRFREVYYWDSYFTMLGLAESGHWDKVADMVANFAHEIDTYGHIPNGNRSYYLSRSQPPFFALMVELLAQHEGDAALKQYLPQMQKEYAYWMDGVENLQAGQQEKRVVKLQDGTLLNRYWDDRDTPRPESWVEDIATAKSNPNRPATEIYRDLRSAAASGWDFSSRWMDNPQQLNTLRTTSIVPVDLNSLMFKMEKILARASKAAGDNAMAN...
2JJB_1_k12
2
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753
P36837
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8B1G_5_k12
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444205
P9WNX1
[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
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6SP3_3_k12
0
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8200
Q03405
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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2FD6_7_k12
0
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679
P31645
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6TBO_1_k12
0
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s459
Q9Z2X8
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NC1=CCN([C@H]2CC[C@H](COP(O)O)O2)C(=O)N1
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6UIR_1_k12
2
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5288834
O25598
[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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PETRPNHTIYINNLNEKIKKDELKKSLHAIFSRFGQILDILVSRSLKMRGQAFVIFKEVSSATNALRSMQGFPFYDKPMRIQYAKTDSDIIAKM
1M5V_1_k12
0
-3
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90655273
Q16539
[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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ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLAVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLL...
3HV4_2_k12
0
-4.4
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s554
P78356
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NC1=NC(N)=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2N1
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7EM3_2_k12
1
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444655
P00760
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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5C50_1_k12
2
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679
541930
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7AJS_2_k12
0
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753
P20813
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3HB6_1_k12
0
-3.7
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s1012
O43613
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4ZJ8_2_k12
1
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444205
P27198
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3MA7_3_k12
2
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25632809
P85108
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NAKPVYKRILLKLSGEALQGTEFGIDASILDRMAQEIKELVELGIQVGVVIGGGNLFRGAGLAKAGMNRVVGDHMGMLATVMNGLAMRDALHRAYVNARLMSAIPLNVCDSYSWAEAISLLRNNRVVILSAGTGNPFFTTDSAACLRGIEIEANVVLKATKVDGVFTADPAKDPTATMYEQLTYSEVLEKELKVMDLAAFTLARDHKLPIRVFNMNKPGALRRVVMGEKEGTLITE
2BNF_2_k12
1
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s227
P39712
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KSKKILIVGAGFSGAVIGRQLAEKGHQVHIIDQRDHIGGNSYDARDSETNVMVHVYGPHIFHTDNETVWNYINKHAEMMPYVNRVKATVNGQVFSLPINLHTINQFFSKTCSPDEARALIAEKGDSTIADPQTFEEQALRFIGKELYEAFFKGYTIKQWGMQPSELPASILKRLPVRFNYDDNYFNHKFQGMPKCGYTQMIKSILNHENIKVDLQREFIVDERTHYDHVFYSGPLDAFYGYQYGRLGYRTLDFKKFIYQGDYQGCAVMNYCSVDVPYTRITEHKYFSPWEQHDGSVCYKEYSRACEENDIPYYPIRQMGE...
3GF4_1_k12
1
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s60
P32340
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][=Branch2][=OH0][NH0][Branch1][C][H][NH1][NH0][Ring1][Branch2][H]
O=c1[nH]c2c(c(=O)[nH]1)NNN2
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7CUF_2_k12
2
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174
P9WPC3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTF
4NRB_2_k12
0
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444205
P0DTC2
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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NLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGNIADYNYKLPDDFTGCVIAWNSNNLDSKVGGNYNYLYRLFRKSNLKPFERDISTEIYQAGSTPCNGVKGFNCYFPLQSYGFQPTYGVGYQPYRVVVLSFELLHAPATVCGK
7PS1_2_k12
0
-4.5
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92209481
A0A0H2ZQB9
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O=c1ccn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]1
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1O25_1_k12
1
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444205
P62138
[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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LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKF...
7XGO_1_k12
0
-4.2
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s428
P01764
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][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][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C...
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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QPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVV...
6I4U_2_k12
1
-14
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152758
P0DTC2
[CH2][=CH0][CH2][C@@][CH2][CH2][C@@H1][C@][Branch1][C][CH3][Branch2][Ring1][#C][CH0][=Branch1][C][=OH0][OH0][C@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C][CH2][CH2][CH2][C@@][Ring2][Ring1][=Branch2][Branch1][C][CH3][C...
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7ES1_2_k12
1
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753
P52270
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4HHP_1_k12
0
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174
Q6B0I6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5PLI_1_k12
0
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753
P0AA76
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdLdKdLcSvDqWfFfNaPqFvKqRqPvEvVaVdTqMaTfKpWvKgAfPgVaVdWaEpGrTgYtNdRvAvVsLvDlNvYvYvAvKvQvKqIfTeVeGeLeTeVeFeAaVeGdRpYsIqEvHvYfLqEvEqFaLvTvSqAcNlKvHaFeMaVpGnHhPqVyIeFyYeIyMeVyDqDdVcSpRsMhPdLdIdEdLhGdPpLnRySdFyKdVyFdKhIdKhPdEdKpRdWvQlDcIvSvMlMcRvMlKvTvIlGlEvHcIlVvAvHpIvQlHpEhVgDfFkLyFkCyMaDyVrDqQkVhFfQpDhKhFdGhVpEvTqLaGaEq...
KLKLSDWFNPFKRPEVVTMTKWKAPVVWEGTYNRAVLDNYYAKQKITVGLTVFAVGRYIEHYLEEFLTSANKHFMVGHPVIFYIMVDDVSRMPLIELGPLRSFKVFKIKPEKRWQDISMMRMKTIGEHIVAHIQHEVDFLFCMDVDQVFQDKFGVETLGESVAQLQAWWYKADPNDFTYERRKESAAYIPFGEGDFYYHAAIFGGTPTQVLNITQECFKGILKDKKNDIEAQWHDESHLNKYFLLNKPTKILSPEYCWDYHIGLPADIKLVKMSWQTKEYNVVR
2JCJ_3_k12
0
-2.8
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s785
D0VWR1
[C@@H1][Branch1][#Branch2][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch2][CH2][CH2][Ring2][Ring1][=Branch1]
Cc1cn([C@H]2CC[C@H](COP(O)O)O2)c(=O)[nH]c1=O
AdVdKdKqIdSdQlYfAlClQqRfRfTaTfLqNpNqYqNaQcLlFlTlDvAlLlDqIlLvAlElNlDcEvLlRvEvNnEnGvSvCsLvAlFsMvRsAvSsSsVqLsKrSrLdPpFhPyIdTlSdMlKvDvTcEpGnIrPpCsLcGdDpKvVsKsSvIqIvEvGvIcIsEvDpGvEhSgSpEvAsKvAvVsLvNpDdEqRlYnKqSqFqKvLqFqTvSlVqFfGqVdGdLsKvTnAsEvKvWcFvRvMvGvFdRrThLpSvKcIvQvSpDdKpSpLdRdFdTdQpMrQnKvAlGsFvLvYqYvEvDlLlVsSpCwVdNfRd...
AVKKISQYACQRRTTLNNYNQLFTDALDILAENDELRENEGSCLAFMRASSVLKSLPFPITSMKDTEGIPCLGDKVKSIIEGIIEDGESSEAKAVLNDERYKSFKLFTSVFGVGLKTAEKWFRMGFRTLSKIQSDKSLRFTQMQKAGFLYYEDLVSCVNRPEAEAVSMLVKEAVVTFLPDALVTMTGGFRRGKMTGHDVDFLITSPEATEDEEQQLLHKVTDFWKQQGLLLYCDILESTFEKFKQPSALDHFQKCFLILKLDHGRVHSEKSGQQEGKGWKAIRVDLVMCPYDRRAFALLGWTGSRQFERDLRRYATHERK...
4I27_1_k12
2
-6.9
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753
P96707
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdMvMvNvDvYvLvNvFlLlDqGqRaVdSaVfRqRaFfDaPlDpAdVaLdPdNpDvLvIvKvDvMlLlEvHqAlSqYvAfPdSaGvNlNsFlQsPqWkRdVkVdVkVaKqNdKlNvKvQlEvDvLqKcKvLqAlAvLvQrPpQlVsAnTsAfSrAiVkFiLwLiFwGgDfElNcAsYvDpLlTvWvWsQlEvFvHcVcQvKvGvInIdTvEcAsAvAvRvAsEvRvIvRvQvYvFcDvLvHvPvEcDcKsEpTpQvGvLrRlLvDrVvGvLrFsAvMsNsLsMqQsVsVlRvVvYvGqYkDhSkVhPkMdRdGsVgDnFv...
GMMNDYLNFLDGRVSVRRFDPDAVLPNDLIKDMLEHASYAPSGNNFQPWRVVVVKNKNKQEDLKKLAALQPQVATASAVFLLFGDENAYDLTWWQEFHVQKGIITEAAARAERIRQYFDLHPEDKETQGLRLDVGLFAMNLMQVVRVYGYDSVPMRGVDFDAIKTYLDMPNGWEPILMLPVGKALQAGNPHVRKSVAEFAEIIEMMNDYLNFLDGRVSVRRFDPDAVLPNDLIKDMLEHASYAPSGNNFQPWRVVVVKNKNKQEDLKKLAALQPQVATASAVFLLFGDENAYDLTWWQEFHVQKGIITKDEAAARAERIR...
3GAG_1_k12
0
-3.5
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s128
P00782
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Cc1ccc(C(=O)NCCO)cc1N1CNC(OCc2ccc(F)cc2F)=C(Cl)C1=O
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3ROC_2_k12
1
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71816184
P29678
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CN(Cc1ccccc1C(=O)NCc1ccco1)Cc1ccc2c(c1C(=O)O)OC[C@H](CCC(=O)O)O2
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SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
4CES_1_k12
1
-8.3
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753
A2QVZ0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3NQH_1_k12
0
-4.3
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s664
P29473
[CH2][C@H1][Branch2][Ring1][#Branch1][CH2][CH1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][O][C@H1][Branch2][Ring1][Branch1][OH0][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][FH0][=CH1][Ring1][#Branch1][CH2][NH0][Ring2][R...
CC1=CC(C[C@H]2CNC[C@H]2OCCNCCc2cccc(F)c2)NC(N)=C1
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3NLD_3_k12
1
-9
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4RYR_2_k12
0
-2
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174
Q5Y808
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EAGDSFMRDLLKREEELIGYCREEALKEPAAMVEAVTATVWPQNAETTVDSLLSQGERKLKLVEPLRVGDRSVVFLVRDVERLEDFALKVFTMGAENSRSELERLHEATFAAARLLLPSDAVAVQSQPPFAQLSPGQDDYAVANYLLLMPAASVDLELLFSTLDFVYVFRGDEGILALHILTAQLIRLAANLQSKGLVHGHFTPDNLFIMPDGRLMLGDVSALWKVGTRGPASSVPVTYAPREFLNASTATFTHALNAWQLGLSIYRVWCLFLPFGLVTPGIKGSWKRPSLRVPGTDSLAFGSCTPLPDFVKTLIGRFLN...
4LV5_2_k12
0
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753
Q13627
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7PLQ_2_k12
0
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176
O05243
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1VMF_2_k12
0
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s95
P00734
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4O0W_1_k12
2
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445184
O59896
[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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5NQ9_3_k12
0
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176
P11609
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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HMEGRLLLLETPGNTRMSLAYDEAIYRSFQYGDKPILRFYRHDRSVIIGYFQVAEEEVDLDYMKKNGIMLARRYTGGGAVYHDLGDLNFSVVRSSDDMDITSMFRTMNEAVVNSLRILGLDARPGELNDVSIPVGEKKIMGAAGAMRKGAKLWHAAMLVHTDLDMLSAVLKVPDEKFRDKIAKSTRERVANVTDFVDVSIDEVRNALIRGFSETLHIDFREDTITEKEESLARELFDKKYSTEEWNMGLLRKEVVMHMMYSKNWKAKKGLIRVTLDLDGNRIKDIHISGDFFMFPEDSINRLEDMLRGSSIEKINDIIRD...
3R07_2_k12
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s9
Q01063
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3ZU3_2_k12
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s66
P04050
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3AM7_1_k12
1
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679
A4U7A6
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5RA1_1_k12
0
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102383106
P00157
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7TAY_3_k12
2
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753
P0C8E4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7NTH_2_k12
0
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174
P32882
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3LID_1_k12
0
-2
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