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
5288845
Q32ZE1
[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
MdTdVdEdPdFdRdNfEdPdIqEdTpFpQpTdEpEvAsRvRvAlMlRvEvAlLlRvRvVlRvEvEvFaGaRaHeYfPaLwYaIaGqGlEdWgVdDaTdKpEdRkMfVwSaLaNfPlSqAfPrSvEtVtVsGyTiTyAhKaAdGaKpAvEvAlEvArAlLlEvAfAqWqKvAqFlKvTvWlKqDpWpPfQlElDvRlSlRvLlLlLvKqAlAlAvLvMlRvRvRcKqRsEnLlElAsTlLcVcYgElVfGnKaNaWnVrElAsSrAlDlVsAsElAlIsDsFlIsEnYlYlAsRvAlAlLvRcYqRgYpPqAnVdEdVdVd...
MTVEPFRNEPIETFQTEEARRAMREALRRVREEFGRHYPLYIGGEWVDTKERMVSLNPSAPSEVVGTTAKAGKAEAEAALEAAWKAFKTWKDWPQEDRSRLLLKAAALMRRRKRELEATLVYEVGKNWVEASADVAEAIDFIEYYARAALRYRYPAVEVVPYPGEDNESFYVPLGAGVVIAPWNFPVAIFTGMIVGPVAVGNTVIAKPAEDAVVVGAKVFEIFHEAGFPPGVVNFLPGVGEEVGAYLVEHPRIRFINFTGSLEVGLKIYEAAGRLAPGQTWFKRAYVETGGKDAIIVDETADFDLAAEGVVVSAYGFQGQ...
2EHQ_1_k12
0
-3.3
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10900194
P06971
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][Ring2]
O=C(O)[C@@H]1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1
EdSwAlWqGaPaAaAvTfIqAdArRqQwShAcTlGqTpKvTdDtTdPgIvQlKlVgPqQfSdIkSdVkVgTfAlEvEqMcAvLfHfQvPdKfSfVvKlErAsLcSqYfTpPfGqVwSaVsGcTqRfGfAlSaNdTlYdDsHfLiIaIgRlGqFhAgAfEpGpQsSaQhNaNeYaLeNpGlLhKtLqQdGaNdFhYsNgDgAdVgIdDgPsYqMqLfErRmAkEmIwMtRfGaPfVrScVlLrYhGaKfSdSmPgGtGtLyLiNyMtVrSgKhRaPaTdTpEaPwLwKwEkVwQkFwKkAaGwTpDqSgLkFtQkTiGwFi...
ESAWGPAATIAARQSATGTKTDTPIQKVPQSISVVTAEEMALHQPKSVKEALSYTPGVSVGTRGASNTYDHLIIRGFAAEGQSQNNYLNGLKLQGNFYNDAVIDPYMLERAEIMRGPVSVLYGKSSPGGLLNMVSKRPTTEPLKEVQFKAGTDSLFQTGFDFSDSLDDDGVYSYRLTGLARSANAQQKGSEEQRYAIAPAFTWRPDDKTNFTFLSYFQNEPETGYYGWLPKEGTVEPLPNGKRLPTDFNEGAKNNTYSRNEKMVGYSFDHEFNDTFTVRQNLRFAENKTSQNSVYGYGVCSDPANAYSKQCAALAPADKG...
1QFF_10_k12
0
-4
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s559
P0DTC1
[C@H1][Branch2][Ring2][#Branch1][NH0][Branch2][Ring2][C][CH0][=Branch1][C][=OH0][C@][Branch1][C][CH3][Branch1][=Branch1][C@H1][Branch1][C][CH3][CH3][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][H][Branch2][Ring1][N][CH0][Branch2][Ring1][#Branch1][NH0][Branch1]...
CC(C)[C@](C)(NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)(C)C)C(=O)N[C@H](CO)C[C@@H]1C=CNC1=O
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDqVwVtYkCfPfRqHcVnIlCpTpMfLaNdPdNpYsEvDvLsLvIvRpKdSdNqHvNrFiLfViQgAsGdNpVdQtLwRgVfIdGdHwSdMdQlNaCgViLiKtLgKgVtDdTdAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGnStVwGtFwNdIqDdYfDgCyViShFtChYfMtHw...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLAGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7RVU_1_k12
1
-7.5
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444182
P05024
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KERDMDELKKEVSMDDHKLSLDELHRKYGTDLSRGLTPARAAEILARDGPNALTPPPTTPEWVKFCRQLFGGFSMLLWIGAILCFLAYGIQAATEEEPQNDNLYLGVVLSAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIRNGEKMSINAEEVVVGDLVEVKGGDRIPADLRIISANGCKVDNSSLTGESEPQTRSPDFTNENPLETRNIAFFSTNCVEGTARGIVVYTGDRTVMGRIATLASGLEGGQTPIAAEIEHFIHIITGVAVFLGVSFFILSLILEYTWLEAVIFLIGIIVANVPEGLLATVTVCLTLT...
4RET_2_k12
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92332561
P27707
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4L5B_2_k12
1
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s582
P0DTC1
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5OIL_3_k12
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13422336
P06737
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1L5S_5_k12
1
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s474
Q8NW51
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2ZBF_2_k12
1
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3777159
P55064
[C@@][Branch1][=Branch2][N@@+1][Branch1][C][H][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
[NH3+]C(CO)(CO)CO
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6BSV_1_k12
0
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s617
A0A224AKZ9
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][N][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][=CH1][Ring2][Ring1][C]
NC1NC=CC(C2=CC=CNC2)N1
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GPVSVANHLGEDAGHLALRRDVYSGLQKTPKSLPPKWFYDTVGSELFDQITRLPEYYPTRAEAEILRARSAEVASACRADTLVELGSGTSEKTRMLLDALRHRGSLRRFVPFDVDASVLSATATAIQREYSGVEINAVCGDFEEHLTEIPRGGRRLFVFLGSTIGNLTPGPRAQFLTALAGVMRPGDSLLLGTDLVKDAARLVRAYDDPGGVTAQFNRNVLAVINRELEADFDVDAFQHVARWNSAEERIEMWLRADGRQRVRVGALDLTVDFDAGEEMLTEVSCKFRPQAVGAELAAAGLHRIRWWTDEAGDFGLSLAA...
7SF4_3_k12
2
-6.8
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18907
C7C422
[CH2][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][OH0][CH0][Branch1][#Branch1][NH0][Branch1][C][H][OH0][H][=OH0]
O=C(NO)OCc1ccccc1
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6OVZ_1_k12
2
-6.3
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s144
P02945
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8B2Q_2_k12
0
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3776
P22734
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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6LFE_3_k12
0
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40677
Q970Q8
[CH3][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
CS(O)(O)O
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4HQ8_4_k12
0
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79015
P08659
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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7FYY_2_k12
0
-2.3
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64689
A5KE01
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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4DCH_1_k12
2
-5
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445184
P01857
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5NSG_4_k12
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s58
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Q86Y01
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2WQR_2_k12
0
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444205
P04058
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5AO7_2_k12
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174
P16144
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3F7Q_1_k12
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s108
O30973
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8CCI_2_k12
1
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753
Q97U28
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3TLL_1_k12
0
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445318
P02699
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CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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1TCB_1_k12
2
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56596547
Q88JX6
[CH2][Branch2][Ring1][C][C@@H1][Branch1][Branch2][CH2][OH0][CH0][Branch1][C][CH3][=OH0][OH0][CH0][=Branch1][C][=OH0][CH2][CH3][OH0][P@][=Branch1][C][=OH0][Branch1][=Branch2][OH0][CH2][CH2][NH0][Branch1][C][H][H][OH0][H]
CCC(=O)O[C@H](COC(C)=O)CO[P@@](=O)(O)OCCN
GdQkGaFqLaEvDpAkKfAkSkLkTkAwRkNwFkHwLkHwRkNdFdVdGcGhKtAaEiEfWiTkQiSkFiIwLiDwAiRwStGiFfThQdGdSqVkGtFkGiLkDiVwLiGwLiYkSmLaKtLpDpGrGhAvDrDiFaGiRdLiAwViAkGiKwLiRdVhSqNaSkEiLkKiIfGtEkWdMqPdVdLdPlIqLfRgSwDdDdGpRgSrLfPiQkTmFfRgGwGmQkLmSwAdNdEnIdApGqLkTiLkYiAwGiQkFtRfGwNiSgPaRgNpDgArSdMtQhDfMkSdLkFaGpRqPpApAdTtSaDrRiFkDiFkAiGk...
GQGFLEDAKASLTARNFHLHRNFVGGKAEEWTQSFILDARSGFTQGSVGFGLDVLGLYSLKLDGGADDFGRLAVAGKLRVSNSELKIGEWMPVLPILRSDDGRSLPQTFRGGQLSANEIAGLTLYAGQFRGNSPRNDASMQDMSLFGRPAATSDRFDFAGGEYRFNGERSLLGLWNAELKDIYRQQYLQLQHSQPLGDWLLGANLGGFRGRDAGSARAGKLDNRTVSALFSARYGLHTLYLGLQKVSGDDGWMRVNGTSGGTLANDSYNASYDNPGERSWQLRYDFDFVGLGLPGLTFMTRYLHGDHVRLAGVTDDGSEW...
3SZD_2_k12
0
-3.9
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79015
Q8BHN3
[CH2][Branch1][C][OH1][OH0][H]
OCO
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VDRSNFKTCDESSFCKRQRSIRPGLSPYRALLDTLQLGPDALTVHLIHEVTKVLLVLELQGLQKNMTRIRIDELEPRRPRYRVPDVLVADPPTARLSVSGRDDNSVELTVAEGPYKIILTAQPFRLDLLEDRSLLLSVNARGLMAFEHQRAPREPGAWEETFKTHSDSKPYGPTSVGLDFSLPGMEHVYGIPEHADSLRLKVTEGGEPYRLYNLDVFQYELNNPMALYGSVPVLLAHSFHRDLGIFWLNAAETWVDISSNTPQTDIRWMSESGIIDVFLMLGPSVFDVFRQYASLTGTQALPPLFSLGYHQSRWNYRDEA...
5IEG_2_k12
0
-1.9
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753
P43133
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
4D9W_1_k12
0
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s674
P9WGR1
[NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][CH1][Branch1][C][CH3][NH0][Branch1][C][H][CH1][Ring1][#Branch2][SH0][CH2][CH2][OH0][H]
CC1=CC(C)NC(SCCO)N1
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TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
4UVE_2_k12
0
-4.8
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8117
P16442
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5C4B_2_k12
0
-3.4
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723
P00509
[CH1][=Branch1][Branch2][=CH1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)C=CC(=O)O
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1ASA_1_k12
2
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s776
Q9Y233
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CC(C)(C)NC(=O)Cc1ccc(Cl)cc1N1C(c2ccc(F)c(Cl)c2)=C(C2NNNN2)NC1C1CCCCC1
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SQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
6Q9O_1_k12
1
-10.8
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s2
P18031
[NH0][Branch1][=C][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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7S4F_1_k12
2
-5.5
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445184
P05164
[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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NCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPGY...
6WXZ_5_k12
0
-4
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43742820
P24941
[CH0][Branch2][Ring1][C][CH2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][=CH0][CH0][=Branch1][Branch2][=CH1][CH1][=CH0][Ring1][P][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][O]
Oc1ccc(NCc2c(O)ccc3ccccc23)cc1
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3TIZ_2_k12
1
-8.7
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679
P00760
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7BS4_1_k12
0
-1.8
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8117
P54635
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3IT1_2_k12
0
-2.7
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8172
P00720
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4TPR_5_k12
0
-3.5
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s579
P02945
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][S][CH2][N+1][Branch1][C][H][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][#Branch2]
CC(=[NH+]CC1=C(O)C(C)NC=C1COP(=O)(O)O)C(=O)O
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NYPAEPFRIKSVETVSMIPRDERLKKMQEAGYNTFLLNSKDIYIDLLTDSGTNAMSDKQWAGMMMGDEAYAGSENFYHLERTVQELFGFKHIVPTHQGRGAENLLSQLAIKPGQYVAGNMYFTTTRYHQEKNGAVFVDIVRDEAHDAGLNIAFKGDIDLKKLQKLIDEKGAENIAYICLAVTVNLAGGQPVSMANMRAVRELTEAHGIKVFYDATRCVENAYFIKEQEQGFENKSIAEIVHEMFSYADGCTMSGKKDCLVNIGGFLCMNDDEMFSSAKELVVVYEGMPSYGGLAGRDMEAMAIGLREAMQYEYIEHRVKQ...
6MME_2_k12
1
-9.6
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679
P15121
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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KIRPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKKHPFIVDLIYAFQTGGKLYLILEYLSGGELFMQLEREGIFMEDTACFYLAEISMALGHLHQKGIIYRDLKPENIMLNHQGHVKLTDFGLCKESITIEYMAPEILMRSGHNRAVDWWSLGALMYDMLTGAPPFTGENRKKTIDKILKCKLNLPPYLTQEARDLLKKLLKRNAASRLGAGPGDAGEVQAHPFFRHINWEELLARKVEPPFKPL
4RLO_3_k12
0
-2.1
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s534
Q471I2
[NH0][C@@H1][Branch2][Ring2][O][C@H1][Branch2][Ring2][C][NH0][Branch2][Ring1][=N][CH0][=Branch1][C][=OH0][CH1][Branch1][#Branch1][NH0][Branch1][C][H][OH0][CH3][CH0][=CH1][SH0][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][Branch2][H][H][CH0][Ring2][Ring1][=Branch1][=OH0][SH0][CH2][CH0][Branch1][Branch2][CH...
CONC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)C1=CSC(N)N1
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QTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCGTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL
4PM5_1_k12
1
-8.6
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P00396
[OH0][=S@@][Branch1][C][CH3][CH3]
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8IUB_1_k12
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753
B0T0B1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4FI4_1_k12
0
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s299
P10760
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1KY5_1_k12
1
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91799224
P09955
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P0DOX7
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4PTU_1_k12
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8117
P06010
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6F4K_3_k12
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174
P29320
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7NCU_2_k12
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311
Q9SXA6
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3MA8_1_k12
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s98
Q15120
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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8SAB_6_k12
2
-7
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527448
A0A5K6CNB8
[CH2][Branch1][Ring1][CH1][=OH0][CH2][SH0][H]
O=CCCS
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DILLTQSPVILSVSPGERVSFSCRASQSIGTNIHWYQQRTNGSPRLLIKYASESISGIPSRFSGSGSGTDFTLSINSVESEDIADYYCQQNNNWPTTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGQFDLSTRRLKC
5ID1_2_k12
0
-2
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176
P01902
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6ARH_1_k12
0
-2.9
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122164797
Q05603
[CH0][Branch2][Ring1][Ring1][OH0][CH2][CH0][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][Ring1][#Branch2][=CH1][CH1][=CH0][CH0][=Branch1][Branch1][=CH1][Ring2][Ring1][C][CH1][=CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][NH0][Ring1][O][H]
NC(=O)c1cc2cc(OCc3cccc(C(=O)O)c3)ccc2[nH]1
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5FBI_1_k12
1
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445395
P23819
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4QIU_1_k12
1
-11
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444205
P11609
[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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5TW5_2_k12
0
-3.3
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753
O34453
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LQSLAILGATGSIGDSTLAIIRQHPNRYRIHALTGFSRVDKLLALAMEFHPVKICTSPDNYAQLSQKVTDAGLDTIILSGDEGLIEIASDEAVDTVVAAIVGAAGLSSTLAAAGAGKRILLANKESLVMAGDLVIKTAKKHGATILPIDSEHNAIYQCLPAAIQADNTAIHHTSYGIKKLWLTASGGSFLDKSIKQMQNASVKEAVNHPNWSMGQKISIDSATMMNKGLELIEACHLFDLKEHQIQVVIHPNSVVHSLVEYVDGSFLAQLGTPDMKTPIAHALAYPERIKSGVMPLDLYQLGSLKFLAPDLDKFACLKLA...
4ZQH_1_k12
0
-4.5
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s427
P01619
[NH0][Branch1][C][H][CH0][=CH0][Branch2][Ring2][Ring2][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][C][CH3][NH0][Branch1][C][H][CH1][Ring1][Branch2][CH2][OH0][CH0][=CH1][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH0][Ring1][#Branch1][CH1][=CH1][Ring1][O][CH1][=CH1][CH1][=CH0][Ring2][Ring1][O][CH0][Branch2][Ring1][Branch1]...
CC1=C(c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)C(COc2ccc3c(c2)=CNCC=3)NN1C
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SDELYRQSLEIISRYLREQATGAKDTKPMGRGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVSDELYRQSLEIISRYLREQATGAKDGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
8H7B_1_k12
1
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176
Q02127
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4CGF_1_k12
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679
Q04636
[OH0][=S@][Branch1][C][CH3][CH3]
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4BTK_1_k12
0
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23585999
P60517
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1O4K_1_k12
0
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444205
O35298
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7O2S_1_k12
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5SD3_1_k12
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176
P03369
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1MT8_1_k12
0
-2.9
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s668
Q9ZAG3
[C@@H1][Branch1][P][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][H][OH0][H]
O=P(O)(O)OC[C@@H](O)[C@H](O)c1c[nH]c2ccccc12
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1A5B_1_k12
1
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753
P00519
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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INTLWTGIKPPPNCQIVENTDTNDGKLTLVLVKNGGLVNGYVSLVGVSDTVNQMFTQKSATIQLRLYFDSSGNLLTDESNLKIPLKNKSSSSKAFMPSTTAYPFNTTTRDSENYIHGICYYMTSYDRSLVPLNISIMLNSRTISSNVAYAIQFEWNLNAKESPESNIATLTTSPFFFSYIRED
3L88_1_k12
0
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s693
490455
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][NH0][Branch1][C][H][CH1][Branch1][=C][OH0][CH0][=CH0][Branch1][C][ClH0][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][ClH0][CH1][=CH1][Ring2][Ring1][Ring1]
NC1=CNC(Oc2c(Cl)cccc2Cl)C=C1
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5ORX_1_k12
2
-6
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445318
A5A6M6
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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6UUI_1_k12
0
-4
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s1057
P06239
[NH0][Branch1][C][H][CH2][CH0][Branch2][Branch1][Branch1][NH0][Branch2][Ring2][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch2][Ring1][#C][NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][C][CH3][CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH1][CH1][=CH1][Ring1][O][...
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2C)cc1C(=O)NC1=CNC(Nc2ccc(N3CCN(C)CC3)cc2)NC1
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3BYU_1_k12
1
-14.7
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s108
Q9H9B1
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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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MKILVAVKQTAALEEDFEIREDGMDVDEDFMMYDLNEWDDFSLEEAMKIKESSDTDVEVVVVSVGPDRVDESLRKCLAKGADRAVRVWDDAAEGSDAIVVGRILTEVIKKEAPDMVFAGVQSSDQAYASTGISVASYLNWPHAAVVADLQYKPGDNKAVIRRELEGGMLQEVEINCPAVLTIQLGINKPRYASTKPIEEVSLADIGLSANDVGAAQSMSRVRRMYIPEKGRATMIEGTISEQAAKIIQIINEFKGSKILVIAEHRRNDLRPVSLELIGAANGLKKSGEDKVVVAVIGSQADAFVPALSVNGVDELVVVKG...
3CLT_1_k12
1
-12.5
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753
O00214
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4DX5_4_k12
0
-3.8
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s319
Q9H930
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5PY5_1_k12
0
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s218
Q9UBT2
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NC1=C2NCN([C@@H]3O[C@@H](CNS(N)(=O)=O)[C@@H](O)[C@H]3O)C2NCN1
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3KYC_1_k12
1
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s51
P28845
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4C7K_1_k12
1
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444205
P53396
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6SNY_1_k12
0
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s719
P0CF51
[C@@H1][Branch1][N][CH0][=CH1][CH0][Branch1][C][FH0][=CH1][CH1][=CH1][Ring1][#Branch1][CH2][CH2][CH2][NH0][Ring1][N][CH0][=CH1][CH1][=CH0][NH0][Branch1][Branch1][NH0][Ring1][=Branch1][H][CH0][Branch1][#Branch2][CH1][CH1][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H][=CH1][NH0][Ring1][=C][H]
Fc1cccc([C@@H]2CCCN2C2=CC=C3NC=C(C4C=CC=CN4)N3N2)c1
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GSGIRVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPDKMLVAVKALKERQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRSHGPDAKLLAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVVKIGDFGMSTDYYRTMLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLD
4YNE_1_k12
1
-12.6
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444205
Q8NCC3
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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HPPVVLVPGDLGNQLEAKLDKPTVVHYLCSKKTESYFTIWLNLELLLPVIIDCWIDNIRLVYNKTSRATQFPDGVDVRVPGFGKTFSLEFLDPSKSSVGSYFHTMVESLVGWGYTRGEDVRGAPYDWRRAPNENGPYFLALREMIEEMYQLYGGPVVLVAHSMGNMYTLYFLQRQPQAWKDKYIRAFVSLGAPWGGVAKTLRVLASGDNNRIPVIGPLKIREQQRSAVSTSWLLPYNYTWSPEKVFVQTPTINYTLRDYRKFFQDIGFEDGWLMRQDTEGLVEATMPPGVQLHCLYGTGVPTPDSFYYESFPDRDPKICF...
4X93_1_k12
0
-3.8
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s4
P55789
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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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FREDCPPDREELGRHSWAVLHTLAAYYPDLPTPEQQQDMAQFIHLFSKFYPSEECAEDLRKRLARNHPDTRTRAAFTQWLCHLHNEVNRKLGKPDFDCSKVDERWRDGWKDGSCD
3U2L_1_k12
1
-10.5
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753
Q9Y7P9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HHHHHHMRKIYIAGPAVFNPDMGASYYNKVRELLKKENVMPLIPTDNEATEALDIRQKNIQMIKDCDAVIADLSPFRGHEPDCGTAFEVGCAAALNKMVLTFTSDRRNMREKYGSGVDKDNLRVEGFGLPFNLMLYDGVEVFDSFESAFKYFLANFPSHHHHHHMRKIYIAGPAVFNPDMGASYYNKVRELLKKENVMPLIPTDNEATEALDIRQKNIQMIKDCDAVIADLSPFRGHEPDCGTAFEVGCAAALNKMVLTFTSDRRNMREKYGSGVDKDNLRVEGFGLPFNLMLYDGVEVFDSFESAFKYFLANFPS
2F2T_1_k12
0
-4.4
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6572510
B2RMB9
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Q47RJ6
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753
P02768
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5CCJ_1_k12
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s163
Q9H930
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5LGZ_2_k12
1
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15906
P00720
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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1D3M_1_k12
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753
P29320
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7WLN_1_k12
0
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753
P00734
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3RLW_3_k12
0
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174
P24941
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PQY_1_k12
0
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62551
P03300
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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4NLU_2_k12
0
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444205
P80457
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3WMQ_1_k12
0
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s300
P9WGR1
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4BQR_2_k12
1
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444205
A8AWU7
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3VX1_1_k12
2
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284
Q92974
[CH1][=Branch1][C][=OH0][OH0][H]
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7G8W_1_k12
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s45
Q6GIK1
[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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6O10_1_k12
2
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753
O52866
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6JC9_4_k12
0
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129306345
P0AB91
[NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][C@@H1][C@H1][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][SH0][CH2][C@H1][Ring2][Ring1][Ring2][Ring1][=N]
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(O)N[C@@H]21
AdGdIpTaGaTwWkYaNwQpLqGqSkTiFdIhVwTdAaGdAqDcGwAkLiTwGdTwYiEaSgAsVdGdNpAaEdSdRiFfVtLkTiGwRtYwDdSnAdPdAdTpDpGqSdGfTiAwLiGkWmTkVtAqWrKdNdNpYpRdNhAqHqSkAmTkTmWwStGfQtYwVhGdGdAdEwAiRkItNkTtQkWmLwLiTaShGdTdTdEpAvNcAnWvKvSgTiLdViGdHiDiTmFmTtKnVdKrPdSd
AGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRFVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPS
3T6F_3_k12
1
-7.2
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s773
P39597
[CH2][Branch2][Ring2][=Branch2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH3][CH2][CH2][CH0][=Branch2][Ring2][Branch1][=CH1][CH2][CH2][CH0][=Branch...
CC(=CCC[C@@H](C)CCC1=CC(=O)C(C)=C(C)C1=O)CCC=C(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC=C(C)CCC[C@@H](C)CCCC(C)C
AdNdLpWvEvRvFvCvNcWqVqTqSpTpDpNpRpLdYrVqGhWpFlGnVvIlMqIvPvTlLqLvAqAlTvIvClFfVvIcAcFqIaAdAfPaPfVeDqIlDaGqIpRpEpPtVhSaGaShLdLvYvGpNdNdIqIaTrGhAfVqVaPwSfSyNvAvIcGfLpHpFdYdPaIcWvEvAdApShLvDvErWcLrYrNgGrGvPsYlQvLsInIlFvHsFvLlLsGnAvSvCsYvMlGvRvQqWqEsLvScYvRvLvGvMhRdPrWcIpCsVvAlYvSvAlPvLsAlSlAsFcAlVqFqLpIlYlPsIvGlQlGrSgFrSsDl...
ANLWERFCNWVTSTDNRLYVGWFGVIMIPTLLAATICFVIAFIAAPPVDIDGIREPVSGSLLYGNNIITGAVVPSSNAIGLHFYPIWEAASLDEWLYNGGPYQLIIFHFLLGASCYMGRQWELSYRLGMRPWICVAYSAPLASAFAVFLIYPIGQGSFSDGMPLGISGTFNFMIVFQAEHNILMHPFHQLGVAGVFGGALFCAMHGSLVTSSLIRETTETESANYGYKFGQEEETYNIVAAHGYFGRLIFQYASFNNSRSLHFFLAAWPVVGVWFTALGISTMAFNLNGFNFNHSVIDAKGNVINTWADIINRANLGMEV...
8F4C_8_k12
1
-10.6
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753
P31101
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdHvMqFqSvKvFlLvMvNvVlKlGvVaTqPfRdGdSpDvWcApNqRfLfGaPaVaAeLeFeGeYaGaAaGpMaPdRpRdAdPcLlLvDvFlFlLvQpSdPaRqDaCaDpHpYgAaEgLeTdIeHdDqKgGdPdIdEdCdPdPpVgMrFyMhPyVyLhNyCsGyQyMsLgDdEpApApGdTpEdTdPaTdSpDvEsWsYlLvGsSlLlEsAsSlTlEsLcLvEvKsGrYhVaPyVeSyVeGeGhDaGqSlAsTvLlSsMqVvEvAsYvKcRvLvFpPvSpDaDaIeVeIeVeHeFqSaAqRePpSqVqSlDdPcRpSgPs...
SHMFSKFLMNVKGVTPRGSDWANRLGPVALFGYGAGMPRRAPLLDFFLQSPRDCDHYAELTIHDKGPIECPPVMFMPVLNCGQMLDEAAGTETPTSDEWYLGSLEASTELLEKGYVPVSVGGDGSATLSMVEAYKRLFPSDDIVIVHFSARPSVSDPRSPLRVLLDKGLLKGVVSVGNRQVSSEDRKVRKLHKMFYMDMHAIYSKGLFCIRDIRNDYPVFISIDASVLDPAFAPAVDSPVAGGLSTRDLLHIMNGIRGPKVVGIDVYGYNPDLDVYRKDNVGLTAIALSKIIKEGILKAYSISTHTEEEGM
4RHK_1_k12
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