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
s64
P11838
[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][=CH1...
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
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QSLKIGIVGFGNFGQFLAKTMIKQGHTLTATSRSDYSELCLQMGIHFFRDVSAFLTADIDVIVLCTSILSLSEVVGSMPLTSLKRPTLFVDVLSVKEHPRELLLRELPEDSDILCTHPMFGPQTAKNGWTDHTFMYDKVRIRDEVICSNFIQIFATEGCKMVQMSCEEHDRAAAKSQFITHTIGRTLGEMDIQSTPIDTKGFETLVKLKETMMRNSFDLYSGLFVYNRFARQELENLEHALHKVKETLMI
5WHX_1_k12
1
-11.1
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753
Q4W1X2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HPDISVDVLVIGAGPTGLGAAKRLNQIDGPSWMIVDSNETPGGLASTDVTPEGFLYDVGGHVIFSHYKYFDDCLDEALPKEDDWYTHQRISYVRCQGQWVPYPFQNNISMLPKEEQVKCIDGMIDAALEARVANTKPKTFDEWIVRMMGTGIADLFMRPYNFKVWAVPTTKMQCAWLGERVAAPNLKAVTTNVILGKTAGNWGPNATFRFPARGGTGGIWIAVANTLPKEKTRFGEKGKVTKVNANNKTVTLQDGTTIGYKKLVSTMAVDFLAEAMNDQELVGLTKQLFYSSTHVIGVGVRGSRPERIGDKCWLYFPEDN...
3UTE_3_k12
0
-3.4
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s163
P41594
[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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VMYYGKGDVFAYRTYLKPLTGVRTIPESPFSGRDHILFGVNVKISVGGTKLLTSFTKGDNSLVVATDSMKNFIQKHLASYTGTTIEGFLEYVATSFLKKYSHIEKISLIGEEIPFETTFAVKNGNRAASELVFKKSRNEYATAYLNMVRNEDNTLNITEQQSGLAGLQLIKVSGNSFVGFIRDEYTTLPEDSNRPLFVYLNIKWKYKNTEDSFGTNPENYVAAEQIRDIATSVFHETETLSIQHLIYLIGRRILERFPQLQEVYFESQNHTWDKIVEEIPESEGKVYTEPRPPYGFQCFTVTQVMYYGKGDVFAYRTYLK...
5Y2P_2_k12
2
-6.8
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7NID_2_k12
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6503
P0A2K1
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NC(CO)(CO)CO
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9ATM_3_k12
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s705
C3YWU0
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1PL0_3_k12
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444205
P00396
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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AQIGPVTDLHITNANISPDGFSRPAVLAGGTFPGPTIAGNTGDNFQITVFNDLTDPSMLTDTSIHWHGLFQKGTNWADGPAFVTQCPIITGQSFDYNFNVPGQAGTFWYHSHLSTQYCDGLRGPFVVYDPNDPNASLYDVDDDTTIITLADWYHTLAQQEPIGAAITADATLINGLGRSFTNTTASPLSVITVQSGKRYRMRLVSISCDPNYLFSIDGHDMTIIEVDGVNSQQLTVDQIQIFAAQRYSFVLNANQPVGNYWIRAQPNSGGQGFDGGINSAILRYEGATVEDPTTTAPTTFSNPLVETDLHPLADLGVPGQ...
6RI4_1_k12
0
-4
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s265
Q58242
[C@H1][Branch1][#C][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch1][Ring2][CH2][OH0][H][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC=CCCC(=O)O[C@H](CO)COC(=O)CCCCCCCC
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SALHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLITYPRALWWSVETATTVGYGDLYPVTLWGRCVAVVVMVAGITSFGLVTAALATWFVGREQERRGH
1K4D_1_k12
0
-3.5
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s45
O95255
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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GNFGPYGGQNVPEILMGALEELEAAYEGIMKDESFWKEYNDLLRDYAGRPTPLYFARRLSEKYGARVYLKREDLLHTGAHKINNAIGQVLLAKLMGKTRITAGTGAGQHGVATATAAALFGMECVIYMGEIRQKLNVERMKLLGAKVVPVKSGSRTLKDAIDEALRDWITNLQTTYYVPGSVVGPHPYPIIVRNFQKVIGEETKKQIPEKEGRLPDYIVACVSGGSNAAGIFYPFIDSGVKLIGVEAGGEGLETGKHAASLLKGKIGYLHGSKTFVLQDDWGQVQASHSVSAGLDYPGVGPEHAYWRETGKVLYDAVTDE...
8EGY_2_k12
1
-7.4
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445184
P36639
[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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5XJF_1_k12
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311
P25148
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3TZT_2_k12
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68341061
P9WFX9
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CCCCC(=O)N(Cc1ccc(-c2ccccc2C2NNNN2)cc1)[C@H](C(=O)O)C(C)C
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7BM1_4_k12
1
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1567
P00780
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
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1DZU_1_k12
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[CH2][Branch1][=Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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P83689
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s651
P42556
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3DWQ_5_k12
2
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1088
P06276
[CH2][Branch1][=Branch1][NH0][Branch1][C][CH3][H][CH0][=Branch1][C][=OH0][OH0][H]
CNCC(=O)O
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5GWX_3_k12
0
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174
P02549
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5J4O_2_k12
0
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174
P06213
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8172
Q6SJQ7
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3EZN_1_k12
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174
O14757
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7JXU_1_k12
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A6T5R0
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Q6WZB0
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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](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
VdAvTvNvRvNlFlQvRvAlScRvIlLvGpLpDdSpKvLlEvKvSlLqLlIaPfYpRdEkIdKkVdEkCqTwIdPqKaDpDvGrSdLiVdSiYwViGkFiRkItQrHrDdNfAlRqGwPaMeKeGeGeIeRaYaHePaEpVdDdPvDvEvVqNsAvLqAqQsLlMqTlWlKlTcAlVlVlDvIhPrYhGhGgAmKyGiGyIiGhChNdPlKvDvLgSdIpSvErLlElRsLrTlRlVsFvTlQvKvIcHlDvLqIfGaIlHgRhDyVePyAePhDdMhGpTgNaSqQvTsMvAvWsIsLqDvEnYsScKvFvHvGnHrSg...
VATNRNFQRASRILGLDSKLEKSLLIPYREIKVECTIPKDDGSLVSYVGFRIQHDNARGPMKGGIRYHPEVDPDEVNALAQLMTWKTAVVDIPYGGAKGGIGCNPKDLSISELERLTRVFTQKIHDLIGIHRDVPAPDMGTNSQTMAWILDEYSKFHGHSPAVVTGKPIDLGGSLGREAATGLGVVFATEALFAEYGKSISDMTFAIQGFGNVGTWAAKAIFERGGKVVAVSDINGAISNPNGIDIAALLKHKAGNGSLKDFSGGDAMNPNDLLVHDCDVLIPCALGGVLNKENANDVKAKFIIEAANHPTDPDADEILS...
8S38_3_k12
1
-8.1
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s732
G9BIY1
[NH0][Branch1][C][H][CH2][CH0][Branch2][Ring1][Branch1][NH0][Branch1][P][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1][H][=CH0][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][CH2][Ring2][Ring1][Branch2]
O=C(Cc1cccc(Cl)c1)NC1=C2NC=CC=C2CNC1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDcMqLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQaAqGpNhVdQtLwRrVfIdGdHwSdMqQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYvDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GEW_2_k12
1
-7.1
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446996
Q9SQT8
[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
EdVkQaLkVaEkSdGfGaGaVeVaQaPaGqRaSkLtRkLmSkCiSaTiSdGdFdTqFqSlDqYfYkMkYfWkVwRwQaAaPvGpKgGdLiEgWtVaAkYiMaSgNsVdGpAgIdTmDdYgPdDvTvVqKpGpRfFkTdIwSdRdDdNsSvKrNrTmLiFmLiQiMgDgSsLdRdPqEvDvTwGtVwYmFkCmAaRtGaTdRpDpGdSgWrFgApYdWiGhQpGtTgPgVhTgVhSdSpAdSdTwKdGaPwSdVkFdPwLaAaPkGcTkAmAkLiGwCiLkVtKdDfYtFdPdQdPdVkTdVkSdWkNpSvGpApLdTdSp...
EVQLVESGGGVVQPGRSLRLSCSTSGFTFSDYYMYWVRQAPGKGLEWVAYMSNVGAITDYPDTVKGRFTISRDNSKNTLFLQMDSLRPEDTGVYFCARGTRDGSWFAYWGQGTPVTVSSASTKGPSVFPLAPGTAALGCLVKDYFPQPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPDIQMTQSPSSLSASVGDRVTITCRSSQRIVHSNGNTYLEWYQQTPGKAPKLLIYKVSNRFSGVPSRFSGSGSGTDFTFTISSLQPEDIATYYCFQGSHVPFTFGQGTK...
1S3K_2_k12
2
-5.2
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174
P51449
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8CX8_2_k12
0
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5280343
B6JNP2
[CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][CH0][=Branch1][=Branch1][=CH0][Ring1][Branch2][OH0][H][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][P][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2][OH0][Ring2][Ring1][=Branch1]
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
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3CF8_2_k12
1
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446996
P01857
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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5XJF_2_k12
0
-4.3
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753
P06276
[CH2][Branch1][=Branch2][CH1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
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1N52_1_k12
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8QMB_2_k12
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753
P24941
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRVPSTAIREISLLKELNHPNIVKLLDVIHTKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
4ACM_2_k12
0
-3
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1567
Q66K64
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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6TUO_1_k12
0
-2.5
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3893
Q60648
[CH2][Branch1][#Branch2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC(=O)O
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2AGC_1_k12
2
-5.4
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s85
Q9UVX6
[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][...
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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MKLPVREFDAVVIGAGGAGMRAALQISQSGQTCALLSKVFPTRSHTVSAQGGITVALGNTHEDNWEWHMYDTVKGSDYIGDQDAIEYMCKTGPEAILELEHMGLPFSRLDDGRIYQRPFGGQSKNFGGEQAARTAAAADRTGHALLHTLYQQNLKNHTTIFSEWYALDLVKNQDGAVVGCTALCIETGEVVYFKARATVLATGGAGRIYQSTTNAHINTGDGVGMAIRAGVPVQDMEMWQFHPTGIAGAGVLVTEGCRGEGGYLLNKHGERFMERYAPNAKDLAGRDVVARSIMIEIREGRGCDGPWGPHAKLKLDHLGK...
1NEN_2_k12
1
-11.7
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867
P50830
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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DIVMTQSPSILSASVGDRVTITCRASQTISGWLAWYQQKPAEAPKLLIYKASTLESGVPSRFSGSGSGTEFTLTISSLQPDDFGIYYCQQYKSYSFNFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEEVQLVQSGAEVKKPGASVKVSCEASGYTLTSYDINWVRQATGQGPEWMGWMNANSGNTGYAQKFQGRVTLTGDTSISTAYMELSSLRSEDTAVYYCARSSILVRGAL...
6DW2_1_k12
0
-4
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8134
A0A5C1IY53
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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RTVFSSLTVNGVDLGQGVAVRVPSSNAPVTDIESDDIICNTGFIQPVSKTVAAVPAGGTVIAHFHHTSAGYVGPDPSDPLDPTNKGPVLAYLAKVPDATQSDVTGLKWFKIWQDGYTPATRQWGSDKLFINGGNATFTIPSCLQAGQYLLRVESISLLNAEQYPGAQFFLSCGQINITGGNKVQPVGVDFPGAYTSTDPGIVTDIYEVGTYTPPGPAVFSC
6RS7_2_k12
0
-2.2
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753
P0C0Y9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2UWT_2_k12
0
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s11
O58456
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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MVLYFIGLGLYDERDITVKGLEIAKKCDYVFAEFYTSLMAGTTLGRIQKLIGKEIRVLSREDVELNFENIVLPLAKENDVAFLTPGDPLVATTHAELRIRAKRAGVESYVIHAPSIYSAVGITGLHIYKFGKSATVAYPEGNWFPTSYYDVIKENAERGLHTLLFLDIKAEKRMYMTANEAMEMLLKVEDMKKGGVFTDDTLVVVLARAGSLNPTIRAGYVKDLIREDFGDPPHILIVPGKLHIVEAEYLVEIAGAPREILRVNV
2EH5_1_k12
1
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56684133
B6ZK72
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3RGA_3_k12
2
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s630
P36837
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GSSHHHHHHPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINA...
4B3I_3_k12
1
-8.3
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176
P40871
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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SHMLDGWVPWPESFARRYRAAGYWEGRPLDRLLRERAAADPDRIALVDAAGDRWTYAELDRHADRQAAGLRRLGIGAGDRVVVQLPNTDAFVVLFFALLRAGAVPVLTLPAHRESEIVHVAETAGATAYVIPDVLDGFDHRALARAARKAVPSIEHVLVAGEAAEFTALADVDAAPVPLAEPDPGDVALLLLSGGTTGKPKLIPRTHDDYTYNVRASAEVCGFDSDTVYLVVLPTAHNFALACPGLLGTLMVGGTVVLAPTPSPEDAFELIEREKVTATAVVPPVALLWLDAVEWEDADLSSLRLLQVGGSKLGAEPAAR...
5WM5_1_k12
0
-2.5
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7S80_2_k12
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s284
Q16539
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1BL7_1_k12
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444205
P54818
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5NXB_1_k12
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753
P02945
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5XVK_3_k12
0
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444683
Q9L9C1
[CH3][C@H1][Branch1][Ring1][OH0][H][CH2][CH3]
CC[C@H](C)O
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KSCCRSTLGRNCYNLCRARGAQKLCAGVCRCKISSGLSCPKGFPK
2PLH_2_k12
0
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8117
Q9RME2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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1W23_4_k12
0
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444205
P84516
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5AOG_1_k12
0
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174
Q9ZGH7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4HET_1_k12
0
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176
Q13627
[CH0][Branch1][C][OH1][Branch1][C][CH3][=OH0]
CC(=O)O
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5CKA_1_k12
0
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s195
E7FHP1
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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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4YBZ_1_k12
2
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s561
P51857
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3BUV_2_k12
1
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s866
P9WHU1
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CC1=CC(C(=O)N[C@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2F)NO1
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6OCZ_1_k12
1
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s171
P00918
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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AEGLGGLERFCSPGKGRGLRALQPFQVGDLLFSCPAYAYVLTVNERGNHCEYCFTRKEGLSKCGRCKQAFYCNVECQKEDWPMHKLECSPMVVFGENWNPSETVRLTARILAKQKIHPERTPSEKLLAVKEFESHLDKLDNEKKDLIQSDIAALHHFYSKHLEFPDNDSLVVLFAQVNCNGFTIEDEELSHLGSAIFPDVALMNHSCCPNVIVTYKGTLAEVRAVQEIKPGEEVFTSYIDLLYPTEDRNDRLRDSYFFTCECQECTTKDKDKAKVEIRKLSDPPKAEAIRDMVRYARNVIEEFRRAKHYKSPSELLEICE...
4O6F_1_k12
1
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6503
P16442
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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4TZ2_2_k12
0
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5288834
P00724
[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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RERTVRLQYGSRVEAVYVLGTYLWTDVYSAAPAGAQTFSLKHSEHVWVEVVRDGEAEEVATNGKQRWLLSPSTTLRVTMSQASTEASSDKVTVNYYDEEGSIPIDQAGLFLTAIEISLDVDADRDGVVEKNNPKKASWTWGPEGQGAILLVNCDRETPWLPKEDCRDEKVYSKEDLKDMSQMILRTKGPDRLPAGYEIVLYISMSDSDKVGVFYVENPFFGQRYIHILGRRKLYHVVKYTGGSAELLFFVEGLCFPDEGFSGLVSIHVSLLEYMAQDIPLTPIFTDTVIFRIAPWIMTPNILPPVSVFVCCMKDNYLFLK...
4N28_1_k12
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444205
P05046
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1SBF_2_k12
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5288845
P09546
[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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6AMZ_1_k12
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A0A4P7TN82
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OCC(O)CO
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EKPFKCSMCDYASVEVSKLKRHIRSHTGERPFQCSLCSYASRDTYKLKRHMRTHSGEKPYECYICHARFTQSGTMKMHILQKHTENVAKFHCPHCDTVIARKSDLGVHLRKQHSYIEQGKKCRYCDAVFHERYALIQHQKSHKNE
5UND_1_k12
0
-2.7
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s48
O66841
[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](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
RdSdYfPdAdIdPdRqIfYaAeEaTeTpLpNcMaLlLcKvRfAlKnKdPrRaVaHdSaIdDvEnYcLvKvDvGvGfYcQvAlLvEvKlAlLlNvMdSaPlEqEvIlIlDvWqVqDqKlSlTqLqRfGfGlGqGfAqGrFhPrTqGsKvKlWlKvFlAlVlQvNfPdGdPdReYeFeIeCeNqAaDaEpSdEfPfGlTdFdKfDlRlIsIcIlEgRhDvPvHsLlLlIvEsGlIrIlIsSsScYrAsInGnAhNqEeAyYeIyYeIhReGpEvYpPrArGsYqYvIsLnRvDvArIqEvEvAcKvKvKvGqFcLaGaKaNc...
RSYPAIPRIYAETTLNMLLKRAKKPRVHSIDEYLKDGGYQALEKALNMSPEEIIDWVDKSTLRGGGGAGFPTGKKWKFAVQNPGPRYFICNADESEPGTFKDRIIIERDPHLLIEGIIISSYAIGANEAYIYIRGEYPAGYYILRDAIEEAKKKGFLGKNILGSGFDLEIYVARGAGAYICGEETALIESLEGKRGHPRLKPPYPVQKGLWGKPTVVNNVETIANVPFIISMGWEEYRYIGPSDYAGPKLFPVSGKVKKPGVYELPMNTTLREVIFKYAGGTLGNKKVKAVFSGALDCFSSEELDIPMDYSPLGFGGTGT...
9FE5_3_k12
1
-11.4
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s702
P31012
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][Ring1][CH2][N+1][Branch1][C][H][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][SH0][CH3][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][=N]
CSCCC(=[NH+]CC1=C(O)C(C)NC=C1COP(=O)(O)O)C(=O)O
NdYqPdAfEaPpFdRdIdKpSdVaEdTdVaSdMdIdPdRlDvEvRlLvKvKqMcQqEvAqGqYlNfTlFlLsLgNdSpKnDlIfYdIaDeLlLaTaDlSfGlTpNfAdMfSdDpKvQlWvAvGlMlMvMvGfDqEqAdYqAfGdSgEpNlFlYvHlLlEqRvTlVcQcElLqFqGvFfKdHdIkVfPkTaHfQfGqRlGlAqElNlLlLvSlQqLlAqIaKaPaGqQaYeVeAeGeNqMdYdFdTlTsTnRvYcHsQnEvKvNrGrAyVdFyVdDhIqVqRdDpEvAlHqDpAqGaLdNaIdAaFqKsGsDfIgDnLvKv...
NYPAEPFRIKSVETVSMIPRDERLKKMQEAGYNTFLLNSKDIYIDLLTDSGTNAMSDKQWAGMMMGDEAYAGSENFYHLERTVQELFGFKHIVPTHQGRGAENLLSQLAIKPGQYVAGNMYFTTTRYHQEKNGAVFVDIVRDEAHDAGLNIAFKGDIDLKKLQKLIDEKGAENIAYICLAVTVNLAGGQPVSMANMRAVRELTAAHGIKVFYDATRCVENAYFIKEQEQGFENKSIAEIVHEMFSYADGCTMSGKKDCLVNIGGFLCMNDDEMFSSAKELVVVYEGMPSYGGLAGRDMEAMAIGLREAMQYEYIEHRVKQ...
6ECG_1_k12
1
-9.2
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444205
P0C0Y9
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6I3L_2_k12
0
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s866
Q83C93
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O=C(O)CONC(c1ccccc1)c1ccc(Cl)c(Cl)c1
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5E4O_1_k12
2
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753
P16083
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8EYE_1_k12
0
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s80
O75582
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3KN5_1_k12
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8117
253634
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3CU3_2_k12
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57449
P00438
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NCCCC[C@@H](N)C(=O)O
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7KLY_1_k12
2
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1WQ8_1_k12
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s587
Q6NLB0
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3N5O_1_k12
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64727
P26664
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HHSSGLVPRGSHMGSIIDAAAAAGPVVLMETAFRKAVESRQIPGAVIMARDASGNLNYTRCFGARTVRRDENNQLPPLQVDTPCRLAAATKLLTTIMVLQCMERGLVDLDETVDRLLPDLSAMPVLEGFDDAGNARLRERRGKITLRHLLTHTSGLSYVFLHPLLREYMAQGYLQSAEKFGIQSRLAPPAVNDPGAEWIYGTNLDWAGKLVERATGLDLEQYLQENICAPLGITDMTFKLQQRPDMLARRADQTHRNSADGRLRYDDSVYFRADGEECFGGQGVFSSPGSYMKVLHSLLKRDGLLLQPQTVDLMFQPALE...
3HLG_1_k12
1
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s234
P11838
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4JTD_2_k12
1
-13.2
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57345923
P12497
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679
P0DTC1
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5RC3_1_k12
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s633
Q9U419
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CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O
PdDpYpKvFpWpYvTvQfPqVfPaKdIaNpDdEfFdNdEfSpVfNwEaPfFsIdSpDpNdKdVlEvDpVfRdKpDdEqYdKdLdPdPpGqYkSdWkYdVqCqDdVlKvDdEpKvDsRlSvElIlYqTvLlLqTqDqNwYnVdEaDdDpDvNrIqFwRgFwNrYqSdAsEvFqLvLsWlAqLqTpSaPpNpYgLdKsTqWfHwIiGfVmKaYrDnAvSvNrKhLtIfGwFtIkSgAwIgPwTfDwIkCaIaHqKnRrTtIaKiMaAtEeViNdFdLtCtVgHhKpTvLcRpSpKpRpLvAsPsVsLsIvKvErIsTcRsRv...
PDYKFWYTQPVPKINDEFNESVNEPFISDNKVEDVRKDEYKLPPGYSWYVCDVKDEKDRSEIYTLLTDNYVEDDDNIFRFNYSAEFLLWALTSPNYLKTWHIGVKYDASNKLIGFISAIPTDICIHKRTIKMAEVNFLCVHKTLRSKRLAPVLIKEITRRINLENIWQAIYTAGVYLPKPVSDARYYHRSINVKKLIEIGFAIKLYRVEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQFNLYAVFTKEEIAHWFLPIENVIYTYVNEENGKIKDMISFYSLPSQILGNDKYSTLNAAYSFYNVTTTATFKQLMQDAILLA...
6MB0_2_k12
1
-9.4
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135074
P00760
[C@@H1][Branch1][=Branch2][SH0][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][#Branch1]
CCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
AdVqCaPdTdGdLqFqSaNaPkLwCwCaAlTdNdVdLpDqLfIkGgVaDfCtKaTaPfTpIdAdVqDdTyGnAvIsFsQqAvHrCsAvSvKvGnStKaPiLwCrCfVrAdPhVgAtDdQgAmLtLgCtQgKhAdAdVqCaPdTdGdLqFqSaNaPkLwCwCaAlTdNdVdLpDqLfIkGgVaDqCtKaThPqTpIdAdVqDpTdGnAvIsFqQqAvHrCsAvSvKvGnStKaPtLwCrCfVrAdPnVhAgDdQgAmLgLtCtQgKhAd
AVCPTGLFSNPLCCATNVLDLIGVDCKTPTIAVDTGAIFQAHCASKGSKPLCCVAPVADQALLCQKAAVCPTGLFSNPLCCATNVLDLIGVDCKTPTIAVDTGAIFQAHCASKGSKPLCCVAPVADQALLCQKA
2PL7_1_k12
0
-4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0]
s592
P11838
[NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][Ring1][#C][C@H1][Branch1][#Branch2][NH0][Branch1][C][H][NH0][Branch1][C][H][H][CH2][CH2][CH3]
CCC[C@@H](NN)C1NNNN1Cc1ccccc1
SdTkGfSkAwTkTwTaPqIpDdSqLlDsDqAfYiIwTtPwVkQfIwGaTvPvAtQdTiLfNtLaDtFeDkTlGvSaSwDaLaWeVfFeSaSpElTaTdApSvElVaDdGqQgTrIhYdTyPqSvKpSgTpTqAkKdLwLpSpGpAkTkWfSkIdSfYdDvGgSwSiSwSiGaDgVwYiTfDtTwVmSdVgGrGhLqTiVfTgGrQaAiVyEhSyAtKhKyVtSdSnSvFvTnEvDrSnTrIhDgGtLyLqGyLnAfFaSqTvLrNaTgVmSpPpTdQgQgKgTgFpFlDvNrArKqAvSvLaDcSaPsVkFwTkAdDqLc...
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGAT...
6RSV_1_k12
2
-7
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5288834
Q8BUV3
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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446877
P00720
[CH4].[OH1][H].[CH4].[SH1][H]
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221L_1_k12
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[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7UF8_2_k12
0
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s788
P9WKZ3
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CC1=CC=C[C@@H](C(=O)N[C@@H](C)C2CC2)N1
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7B61_1_k12
2
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s17
Q8CM25
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OCCN1CCN(CCS(O)(O)O)CC1
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6BAX_1_k12
0
-3.5
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753
Q96S44
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4OWK_2_k12
0
-2.8
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753
B3EY95
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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FSENITGLHLGKVALITGGSAGIGGQVARLLALAGGKVMMVARRESELAVARARIVSELEDIGFAGVERRVQTLANVDVSNFESLKGAVDATLKAFGRIDYLINNAGVAGAEDMVVDMGVDAWDYTLDANLVSNYFLMHHVAPLMKAQGSGYILNVSSYFGGEKYLAVAYPNRADYAVSKAGQRAMVESMARYLGPEVQFNAIAPGPVDGDRLSGTGGKPGLFERRGKLILENKRLNAVHAAAIKAIRRGVRVEAVLARLARNDTVKMSHDTNNPRELRELALACAREGDGTCTWDQYLLTPQIAAALVSRLRQAGLFLD...
6K8S_1_k12
0
-3.7
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s572
P16083
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3OX3_2_k12
1
-10.8
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s574
Q92835
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CC1=CNCC(NCC2=CCNC=C2)=C1
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5RWS_2_k12
2
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753
P07858
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3FG3_2_k12
0
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s651
Q15485
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CC(C)C[C@H](NC(=O)OCC(C)(C)C)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
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6W5K_1_k12
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