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
753
P00918
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
6D1L_2_k12
0
-4
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s2
P0DOX7
[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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NNPAIKRIGNHITKSPEDKREYRGLELANGIKVLLISDPTTDKSSAALDVHIGSLSDPPNIAGLSHFLEHMLFLGTKKYPKENEYSQFLSEHAGSSNAFTSGEHTNYYFDVSHEHLEGALDRFAQFFLSPLFDESAKDREVNAVDSEHEKNVMNDAWRLFQLEKATGNPKHPFSKFGTGNKYTLETRPNQEGIDVRQELLKFHSAYYSSNLMAVVVLGRESLDDLTNLVVKLFSEVENKNVPLPEFPEHPFQEEHLKQLYKIVPIKDIRNLYVTFPIPDLQKYYKSNPGHYLGHLIGHEGPGSLLSELKSKGWVNTLVGG...
4RE9_3_k12
2
-5.4
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753
P0ADE9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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THPGHLARRLQQAHYLLWNTMVSEETTSPQYAVLNALVAEPGLDQRTVGERVGLDRSTIAEVVSRLGRRGLLDKVRDPQDGRRSLLRLTDEGLRVHRRLGVRIARMNQVFLAPLAADEQAVFFDLIRRVADAAEGL
4G9Y_1_k12
0
-1.7
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753
P29473
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5VV7_3_k12
0
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445395
Q6DQW3
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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
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PPLSHCGRAAPCEPLRYNVCLGSVLPYGATSTLLAGDSDSQEEAHGKLVLWSGLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIVERERGWPDFLRCTPDRFPEGCTNEVQNIKFNSSGQCMVPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRLGEPTSNETLSCVIIFVIVYYALMAGVVWFVVLTYAWHTSFKALGTTYQPLSGKTSYFHLLTWSLPFVLTVAILAV...
5V56_1_k12
1
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174
B4RL16
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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HMTTQDELKRIAAEKAVEFVPENEYIGIGTGSTINFFIEALGKSGKKIKGAVSTSKKSGELLARYDIPVVSLNEVSGLAVYIDGADEVNHALQMIKGGGGAHLNEKIVASASEKFVCIADESKYVSRLGKFPLPVEAVESARSLVSRKLLAMGGQPELRIGYTTFYGNQIVDVHGLNIDQPLTMEDEINKITGVLENGIFARDAADVLILGTEEGAKVIYPCQ
5UF2_1_k12
0
-2
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12374
Q9HTJ1
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][OH0][H]
OCCCCCCO
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3TGM_1_k12
0
-4.8
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702
P23685
[OH0][Branch1][C][H][CH2][CH3]
CCO
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2A86_2_k12
0
-1.9
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753
Q45070
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3FDS_4_k12
0
-3.2
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753
P82995
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdGaFdRdKqMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGpThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMqLqNpPpNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgArGpNpVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKdFwVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPpNlFrTwIiKaGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDrCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVQQC
9EPL_2_k12
0
-3.8
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62551
P0A8G8
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
TdSwIpLfSkIwVfYdKdKdDnDdLiIwDtLpSdRpYqGtAwKdIkNdIaGfDpRpVwYaYaDdSpIpDgKrNlQwIiKkLaIaNqLdEvSrSsTkIiEkVtIqLgKpNpAvIpVfYaNwSfMlYfEwNkFkSkTkSkFkWkIkKfIwPfKaYdFdSdKpIlNqLaNpNfEkYwTwIfIkNaCfIaEdNvNfSaGdWwKtVwSiLaNgYqGqEkIiIkWiTwLgQgDaNpKpQgNdIiQdRiVdViFdKgYdSdQqMaVeNaIdSdDlYhIhNrRaWiMwFmVwTmIwTiNdNgRlLqTaKwSiKwIiYdIiNlGlRhLt...
TSILSIVYKKDDLIDLSRYGAKINIGDRVYYDSIDKNQIKLINLESSTIEVILKNAIVYNSMYENFSTSFWIKIPKYFSKINLNNEYTIINCIENNSGWKVSLNYGEIIWTLQDNKQNIQRVVFKYSQMVNISDYINRWMFVTITNNRLTKSKIYINGRLIDQKPISNLGNIHASNKIMFKLDGCRDPRRYIMIKYFNLFDKELNEKEIKDLYDSQSNPGILKDFWGNYLQYDKPYYMLNLFDPNKYVDVNNIGIRGYMYLKGPRGSVMTTNIYLNSTLYMGTKFIIKKYASGNEDNIVRNNDRVYINVVVKNKEYRLAT...
6F0O_1_k12
0
-3.7
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s721
P0A2K1
[CH0][=CH0][Branch2][Branch1][Branch1][NH0][Branch1][C][H][C@H1][Branch2][Ring1][Ring2][OH0][CH2][C@@][NH0][Branch1][=Branch2][CH2][C@H1][Branch1][C][FH0][CH2][Ring1][=Branch1][CH2][CH2][CH2][Ring1][=Branch2][NH0][Branch1][C][H][C@@H1][Ring2][Ring1][Ring1][NH0][CH2][C@@H1][NH0][Branch1][C][H][C@H1][Branch1][Ring2][CH2]...
Oc1cc(C2=C(F)C3=C(CN2)[C@@H](N2C[C@H]4CC[C@@H](C2)N4)N[C@@H](OC[C@@]24CCCN2C[C@H](F)C4)N3)c2ccccc2c1
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7RT2_2_k12
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8117
P55055
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5U3R_3_k12
0
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s562
P0A2K1
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5WB6_2_k12
1
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176
Q5U7L7
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4FR7_1_k12
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444205
Q9Z2V5
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4YH6_3_k12
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679
P25321
[OH0][=S@@][Branch1][C][CH3][CH3]
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5N3Q_2_k12
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45039079
Q43125
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CC[N+](C)(C)CCCS(O)(O)O
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1U3C_2_k12
0
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10665
Q6WVP7
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O=C1c2ccccc2C(=O)N1O
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7EJI_1_k12
2
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447988
P26213
[CH1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][Branch1][O][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH3][OH0][CH1][=OH0]
CCCCC(=O)OCC(COP(=O)(O)O)OC=O
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3EGW_1_k12
0
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s17
P15121
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OCCN1CCN(CCS(O)(O)O)CC1
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MRLATIRTNGTTIAARVESENTATTIEGFANVGELLQESNWRELAENAAGEAVTFENKELDAVVPAPKKIVCVGLNYANHIKEMGRDLPDTPTLFVKFPDALIGPFDDVVVPEWANKALDWEGEMAVIIGKRARRVKQADAAEYIAGYAVMNDYTTRDFQYAAPAKTPQWHQGKSLEKSAGFGPWMTTPDSFEFGGELATYLEGEKVQSTPTNDLVFSPEKLIEYITHIYPLDAGDVIVTGTPGGVGHARNPQRYIGDGETVKVEIAGLGFIENKTVFEL
6J57_1_k12
0
-4.4
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s732
P06746
[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
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6NKW_1_k12
2
-5.7
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174
P00698
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2HU1_2_k12
0
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753
O80852
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6F05_1_k12
0
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679
Q92835
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5RW9_1_k12
0
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448030
P18031
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][CH0][=Branch1][C][=CH2][OH0][H]
C=C(O)CC(C)(C)O
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1Q6S_2_k12
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P02768
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439709
Q00791
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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MSYADSSRNAVLTNGGRTLRAECRNADGNWVTSELDLDTIIGNNDGHFQWGGQNFTETAEDIRFHPKEGAAEQPILRARLRDCNGEFHDRDVNLNRIQNVNGRLVFQ
3HP8_3_k12
0
-4.8
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679
Q05655
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4FVN_1_k12
0
-2
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174
P00698
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8CL5_2_k12
0
-2.5
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8117
Q155Z9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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VDMGFEAAVAKKVVVPITFMVPNRPSGLTQSALLVTGRTFLINEHTWSNPSWTSFTIRGEVHTRDEPFQTVHFTHHGIPTDLMMVRLGPGNSFPNNLDKFGLDQMPARNSRVVGVSSSYGNFFFSGNFLGFVDSITSEQGTYARLFRYRVTTYKGWAGSALVCEAGGVRRIIGLHSAGAAGIGAGTYISKLGLIKALKHLGEPLATMQ
8GPH_1_k12
0
-3
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64960
P07339
[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
MdAdGaLfGaNfVwTpGdAwVdAdSdGqDqSkLiTwLtTwLtDdNpGpTdSpAqStDkIiLwEiLwDgVdLqSeEqEfLkLiRkViDkYtRfPhSsGpAdAdPkSfPdSfTpPlMqIfDdPpDpAfShWgDdAgVqGrAwTdIwDaTpSpGdDaPfItVwVtThTgPqRfMwRiIwEtIfAgRgTgPgAtRkMiTwIiKaKgApDvGrThTtLaLkWiEaPdApSrGhGaVdFdEqDfGwVgRkFiQfRgGqSlTpDwNwIkYaGfIfRkSaFdNaApQvEdDdVgGdGdLgLtRdNaSfSdDwHdPkAaHdAcGdQdQh...
MAGLGNVTGAVASGDSLTLTLDNGTSASDILELDVLSEELLRVDYRPSGAAPSPSTPMIDPDASWDAVGATIDTSGDPIVVTTPRMRIEIARTPARMTIKKADGTTLLWEPASGGVFEDGVRFQRGSTDNIYGIRSFNAQEDVGGLLRNSSDHPAHAGQQGDAGGPFMWSTAGYGVLVDSDGGYPYTDTTGKLEFYYGGTPTEGRRYTKTNVEYYIMVGEPKEIMASYAQVTGTAPMLPKWSLGFMNFEWGIDQDELEAHVDGYRARNIPIDAFALDYDWMDYGEDNYGEFRWNTDNFPDAATTQLKEDMEAEGIRLIGI...
5X7Q_2_k12
2
-5.1
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s246
Q01782
[CH0][Branch2][Ring1][O][CH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][C@@H1][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H][=OH0][=CH1][CH1][=CH0][Branch2][Ring2][Branch2][NH0][Branch1][C][H][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][NH0][Ring1]...
NC1NC(=O)C2=C(NC=C(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2)N1
TdVfPaVeAeLeVfTeGpAcAqKdRfLqGnRvSlIlAvEvGlLvHvAvEvGgYyAqVyCeLyHeYdHeRpSpApAvEsAsNvAvLsSqAvTvLsNcAvRvRpPnNnSrAyIdTyVyQyAdDqLqSfNqVdAwTpAdPdAvPtVhTgLnFlTnRvClAlEvLsVlAvAvCcYcTvHrWpGnRaChDaVeLyVeNlNdAfSaSdFfYdPfTaPaLpLpRdEvAvMvEvTrAvTlArDrLhFlGrSsNqAaIvAsPlYvFsLnIlKvAsFnAlHvRvVqAvGvTdPdApKvHpRhGdTdNfYhSeIyIeNyMeVaDaApMcTl...
TVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRATVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAI...
7PXX_3_k12
1
-9
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P30268
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4OPO_2_k12
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8117
Q07412
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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s177
Q45070
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4BII_2_k12
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174
Q4WF29
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3UWE_2_k12
0
-2.7
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679
P25321
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5N33_2_k12
0
-2.2
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177
P26718
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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3PLE_1_k12
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12000813
P17169
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5VMF_1_k12
2
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753
O54901
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6DNB_1_k12
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5288834
Q9HKT1
[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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3R07_1_k12
0
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6503
P51570
[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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6LAM_2_k12
0
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90655273
P05979
[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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VAVERVESLAKSGIISIPKEYIRPKEELESINDVFLEEKKEDGPQVPTIDLKNIESDDEKIRENCIEELKKASLDWGVMHLINHGIPADLMERVKKAGEEFFSLSVEEKEKYANDQATGKIQGYGSKLANNASGQLEWEDYFFHLAYPEEKRDLSIWPKTPSDYIEATSEYAKCLRLLATKVFKALSVGLGLEPDRLEKEVGGLEELLLQMKINYYPKCPQPELALGVEAHTDVSALTFILHNMVPGLQLFYEGKWVTAKCVPDSIVMHIGDTLEILSNGKYKSILHRGLVNKEKVRISWAVFCEPPKDKIVLKPLPEMV...
1GP4_1_k12
0
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125409
A8AWU7
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O[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O
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5A03_3_k12
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s542
P56463
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ClC1NC(OCc2ccccc2)=C2NCNC2N1
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7OOZ_3_k12
1
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5281707
A4YI89
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O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
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3QWI_2_k12
1
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6503
Q8JUX6
[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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GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRTPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQM...
7H9H_2_k12
0
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753
Q9VW26
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5UFH_1_k12
0
-4.5
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155923714
Q05031
[OH0][Branch2][Ring1][Branch2][C@H1][CH2][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring1][=N][OH0][H][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][C@H1][Ring1][N][OH0][H]
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3777159
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s124
Q9I5F3
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1VM6_2_k12
1
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174
P0A1F6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4OEH_2_k12
0
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165416451
Q8WZ42
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CN(C)CCOc1ccc([C@@H]2c3ccc(O)cc3CC3(CC3)N2C(=O)c2ccccc2)cc1
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8DUI_1_k12
1
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5288834
P0A0K7
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C[C@H](O)CC(C)(C)O
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5D6P_1_k12
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174
Q7LYW7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5CI5_1_k12
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81462
P29474
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OCCN(CCO)C(CO)(CO)CO
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5UO9_1_k12
0
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32838
P37584
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H]
NC(N)=[NH2+]
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6FE3_2_k12
0
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446875
Q59288
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][N]
O[C@H]1[C@H](O)COC[C@@H]1O
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1HM2_6_k12
0
-3.3
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428746
U3KRF8
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1C3V_1_k12
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Q6V4S5
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8CFS_4_k12
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P02768
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4L0U_1_k12
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14257
G5EBR3
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC
SdDlSvKvIlLlAcHvLlFvTvSpGdYdDdFlRvVdRaPaPdTdDpNvGlGfPaVwVeVkSaVkNaMkLeLwReTaIkSdKdIcDaVqVaNqMqEkYtSkAtQkLmTkLiRkEiSkWtIfDhKqRsLsSaYrGcVqKvGnDpGpQdPdDqFkVhIwLdTdVpGpHdQhIhWhMdPfDqTkFdFwPpNqEfKpQdAkYdKwHdTqIpDpKhPgNaVwLtIwRiIqHgNnDnGrTmViLmYiSiVtRmImSiLtViLgShCfPdMdYdLqQqYqYpPlMwDdVkQgQkCgSkItDkLmAwSgYdApYdTaTnKrDhIyEaYy...
SDSKILAHLFTSGYDFRVRPPTDNGGPVVVSVNMLLRTISKIDVVNMEYSAQLTLRESWIDKRLSYGVKGDGQPDFVILTVGHQIWMPDTFFPNEKQAYKHTIDKPNVLIRIHNDGTVLYSVRISLVLSCPMYLQYYPMDVQQCSIDLASYAYTTKDIEYLWKEHSPLQLKVGLSSSLPSFQLTNTSTTYCTSVTNTGIYSCLRTTIQLKREFSFYLLQLYIPSCMLVIVSWVSFWFDRTAIPARVTLGVTTLLTMTAQSAGINSQLPPVSYIKAIDVWIGACMTFIFCALLEFALVNHIANAGTTEWNDISKRVDLISR...
3RIA_3_k12
0
-4
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176
P29894
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4FA9_1_k12
0
-2.1
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174
P29016
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdAwAdPaAaGfGqEaVeReReVfTeMkYeAwEdRqLdApGpGrQfMiGfYiGeLrEdKpGpKdAgSaIqPqGgPdLeIaEeLgNeEaGnDyTkLyHkVyEwFyEfNyTqMdDqVaPkVkSfLkHaVkHpGqLwDdYfEdIvScSnDrGqTfKpQvNpKpSnHiVaEgPhGgGgTiRdTiYgTmWtRhTwHhEpPwGdRaRdApDvGgTdWiRdAhGtSsAaGfYkWiHkYmHfDiHqVpVpGpThErHgGcTqGvGrIvRlNrGrLgYmGhPiVyIgVyRhRyKgGgDhVdLdPfDpAeTeHeTeIwVeFaNeDpMlTd...
GAAPAGGEVRRVTMYAERLAGGQMGYGLEKGKASIPGPLIELNEGDTLHVEFENTMDVPVSLHVHGLDYEISSDGTKQNKSHVEPGGTRTYTWRTHEPGRRADGTWRAGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRPAHTGPNFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVIDNKICGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYDPQEH
6S0O_2_k12
0
-3.3
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174
Q56307
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4MBZ_1_k12
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s720
B0YN54
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CN[C@@H]1CCO[C@](C)(n2c3ccccc3c3c4c(c5c(c32)=NC2C=CC=CC=52)C(=O)NC4)[C@@H]1OC
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2Z7R_1_k12
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23627206
P08069
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Cn1c2cc(C(=O)NCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
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SRYTTEFHELEKIGSGEFGSVFKCVKRLDGCIYAIKRSKKPLAGSVDEQNALREVYAHAVLGQHSHVVRYFSAWAEDDHMLIQNEYCNGGSLADAISENYRIMSYFKEAELKDLLLQVGRGLRYIHSMSLVHMDIKPSNIFISKVMFKIGDLGHVTRISSPQVEEGDSRFLANEVLQENYTHLPKADIFALALTVVCAAGAEPLPRNGDQWHEIRQGRLPRIPQVLSQEFTELLKVMIHPDPERRPSAMALVKHSVLL
3BI6_1_k12
1
-12.8
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s1136
Q6BIS1
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NC1=C2NCN([C@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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NIHDVVIIGSGPAAHTAAIYLGRSSLKPVMYEGFMAGGVAAGGQLTTTTIIENFPGFPNGIDGNELMMNMRTQSEKYGTTIITETIDHVDFSTQPFKLFTEEGKEVLTKSVIIATGATAKRMHVPGEDKYWQNGVSACAICDGAVPIFRNKVLMVVGGGDAAMEEALHLTKYGSKVIILHRRDAFRASKTMQERVLNHPKIEVIWNSELVELEGDGDLLNGAKIHNLVSGEYKVVPVAGLFYAIGHSPNSKFLGGQVKTADDGYILTEGPKTSVDGVFACGDVCDRVYRQAIVAAGSGCMAALSCEKWLQTH
4A5L_1_k12
1
-8.5
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753
P29474
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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FPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAA...
6CIE_3_k12
0
-2.7
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s419
Q6BIS1
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NC1=C2NCN([C@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]4OC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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NIHDVVIIGSGPAAHTAAIYLGRSSLKPVMYEGFMAGGVAAGGQLTTTTIIENFPGFPNGIDGNELMMNMRTQSEKYGTTIITETIDHVDFSTQPFKLFTEEGKEVLTKSVIIATGATAKRMHVPGEDKYWQNGVSACAICDGAVPIFRNKVLMVVGGGDAAMEEALHLTKYGSKVIILHRRDAFRASKTMQERVLNHPKIEVIWNSELVELEGDGDLLNGAKIHNLVSGEYKVVPVAGLFYAIGHSPNSKFLGGQVKTADDGYILTEGPKTSVDGVFACGDVCDRVYRQAIVAAGSGCMAALSCEKWLQTHNIHDVVII...
4CBQ_2_k12
1
-9.1
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14257
P02945
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC
MdIpEdLdSqLaApEvAvLlFvLlIlLlFvTlGlVvIvSlMvLvIvScRvRvTvGvIpSfYsVqPvIsFlIlLvTlGlLqVcIcGfPqLnLvKpLvIhPyRlDvLnAlHvEvIvFlDvFvVlRlVvFvGlLlVlIlIlLlFlTlElGlHlNpLdSdWvRvLlLcKvKvNpMpPpTlIqVvTvLcDlTvIfGlLlIqLqTlAlLqIlAlGlFvIlFlKcVvVlFvNvSaSdFsLlLlGsFsLlFlGsAlIlIqGrAaTfDdPcAvTsLvIvPsLvFcRvQvYlRvVdKdQvDnIlEvTnVsIlVsTvEsSnIsFsNnDlPl...
MIELSLAEALFLILFTGVISMLISRRTGISYVPIFILTGLVIGPLLKLIPRDLAHEIFDFVRVFGLVIILFTEGHNLSWRLLKKNMPTIVTLDTIGLILTALIAGFIFKVVFNSSFLLGFLFGAIIGATDPATLIPLFRQYRVKQDIETVIVTESIFNDPLGIVLTLIAISMLVPGYGGGIFSTLSEKLGIYAGGVIYFLYNVSVSISLGIFLGILGYKFIKRTGIFDFPEIEAFSLSLAFLGFFIGERLDASGYLVATVTGIVLGNYKLLKPRENIRILKRLQRAIEKEVHFNDTLAALATIFIFVLLGAEMNLEVIWS...
4CZA_1_k12
0
-3.4
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s33
P42556
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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6GDO_1_k12
1
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10635
P01857
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PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT
2PIU_1_k12
1
-11.2
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s675
O66841
[CH1][=CH0][Branch2][Ring1][#Branch2][NH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][CH1][Branch1][C][CH3][OH0][Ring1][Branch2][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=N][OH0][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][=CH1][Ring2][Ring1...
CC1=C(C(=O)NC2=CC=C(Oc3ccc(Cl)cc3)NC2)OC(C)N1
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MQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEKM
5O5H_1_k12
1
-7.3
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s139
O26232
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring2][CH2][OH0][H][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Ring2]
CC1NC=C(COP(=O)(O)O)C(CO)=C1O
AdDqLaLaLeGeVeNeIaDqHvIqAqTlLvRcNvAvRpGvTdIcYpPpDpPsVlQvAlAlFvIlAqEvQvAlGgAhDqGeIyTeVyHeLcReEpDvRcRnHgIpTdDpRvDnVlRvIvLcRlQvTrIrQpThRfMyNeLyEeMyAeVlTdDpEvMvVlDvIvAcClDvIsKvPtHqFeCyCeLyVaPdEdKdRpQvEqVdTdTpEvGrGfLgDpVlApGvQpVlDvKsMlTlLvAsVcGvRsLsAvDvVsGnIhLqVySeLgFeIgDeAlDdFvRnQsIlDvAsAcVvAsAsGvArPqYaIyEeIyHeTcGpAqYcAqDp...
ADLLLGVNIDHIATLRNARGTIYPDPVQAAFIAEQAGADGITVHLREDRRHITDRDVRILRQTIQTRMNLEMAVTDEMVDIACDIKPHFCCLVPEKRQEVTTEGGLDVAGQVDKMTLAVGRLADVGILVSLFIDADFRQIDAAVAAGAPYIEIHTGAYADASTVLERQAELMRIAKAATYAAGKGLKVNAGHGLTYHNVQPIAALPEMHELNIGHAIIGQAVMTGLAAAVTDMKVLMREARRADLLLGVNIDHIATLRNARGTIYPDPVQAAFIAEQAGADGITVHLREDRRHITDRDVRILRQTIQTRMNLEMAVTDEM...
3F4N_1_k12
1
-7.5
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s132
O14842
[C@H1][Branch1][Ring1][CH2][CH3][Branch1][O][CH2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][OH0][PH0][Branch1][C][CH3][OH0][H]
CC[C@@H](COc1ccccc1)OP(C)O
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1HQD_1_k12
2
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s693
P27918
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5GME_1_k12
0
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177
P61244
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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RAHHNALERKRRDHIKDSFHKLRDSVPSRAQILCKATEYIQYMRRK
7RCU_3_k12
0
-1.7
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753
P9WNI9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3H6P_1_k12
0
-2.1
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174
Q9H930
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PY8_2_k12
0
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64960
P13671
[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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4E0S_4_k12
0
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8900
P02945
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH3]
CCCCCCC
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6GAH_7_k12
0
-3.2
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454
Q8V3U0
[CH2][Branch1][Branch1][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH3]
CCCCCCCC=O
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2BUI_1_k12
0
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446996
P01857
[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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8DIR_3_k12
0
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753
Q881J7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6T74_2_k12
0
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5232593
P0C0Y9
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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SRLVVVSNRIAPPDEHAASAGGLAVGILGALKAAGGLWFGWSGETGNEDQPLKKVKKGNITWASFNLSEQDLDEYYNQFSNAVLWPAFHYRLDLVQFQRPAWDGYLRVNALLADKLLPLLQDDDIIWIHDYHLLPFAHELRKRGVNNRIGFFLHIPFPTPEIFNALPTYDTLLEQLCDYDLLGFQTENDRLAFLDCLSNLTRVTTRSKSHTAWGKAFRTEVYPIGIEPKEIAKQAAGPLPPKLAQLKAELKNVQNIFSVERLDYSKGLPERFLAYEALLEKYPQHHGKIRYTQIAPTSRGDVQAYQDIRHQLENEAGRIN...
1GZ5_1_k12
0
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164842827
B5XYG3
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MQLVLAAKYIGAGISTIGLLGAGIGIAIVFAALINGVSRNPSIKDTVFPMAILGFALSEATGLFCLMVSFLLLFGMQLVLAAKYIGAGISTIGLLGAGIGIAIVFAALINGVSRNPSIKDTVFPMAILGFALSEATGLFCLMVSFLLLFG
4F4S_1_k12
1
-9.1
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174
P48426
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1K55_1_k12
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s108
Q47PU3
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