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
259994
P9WMC1
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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5U41_1_k12
0
-3.2
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s29
Q5JIY3
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OCCN1CCN(CCS(O)(O)O)CC1
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6Q2Y_1_k12
0
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753
O15294
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6KWC_1_k12
0
-2.8
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33032
P0C7B7
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N[C@@H](CCC(=O)O)C(=O)O
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5IJW_1_k12
2
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174
Q9NP87
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6VF7_1_k12
0
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12940990
P05024
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C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
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KERDMDELKKEVSMDDHKLSLDELHRKYGTDLSRGLTPARAAEILARDGPNALTPPPTTPEWVKFCRQLFGGFSMLLWIGAILCFLAYGIQAATEEEPQNDNLYLGVVLSAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIRNGEKMSINAEEVVVGDLVEVKGGDRIPADLRIISANGCKVDNSSLTGESEPQTRSPDFTNENPLETRNIAFFSTNCVEGTARGIVVYTGDRTVMGRIATLASGLEGGQTPIAAEIEHFIHIITGVAVFLGVSFFILSLILEYTWLEAVIFLIGIIVANVPEGLLATVTVCLTLT...
7DDH_4_k12
1
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Q96KQ7
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7XUB_3_k12
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46936292
Q8CM25
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4PJ0_5_k12
2
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107758
P9WHK5
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4WTY_2_k12
1
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138753626
P15121
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NC(=O)c1cc2c(C3CCC(C(=O)NCc4cccc(N)c4)S3)cccc2s1
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6PDI_3_k12
1
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753
P11838
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5V4D_2_k12
0
-3.7
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176
P48827
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6YLJ_2_k12
0
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448642
P28790
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CN1CCC[C@H]1CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
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KRPEDFKFGKILGESFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFCFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
3OTU_1_k12
1
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125132
P05656
[CH2][Branch2][Ring1][Ring2][CH2][NH0][Branch1][C][H][C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][CH2][NH0][Branch1][C][H][C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)(CO)NCCCNC(CO)(CO)CO
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CSLDQTVAPGNLTLCGNATLFTTFRPKARFIAPEGWMNAPMGLYQRADGSIHAGYQSHPKHIQWGNISQGAAYSSDFTSWTDFNGSEGYKTIWPSQIYDIRGVFDGSIIKEGIDGYPTILYTSTSFGPLGATLNEAEGTETQSLAYTTDDGASWIKLGYGAGQNPVIYEWPETNLTGFRDPYVFQSPRLEALLANTTSITNATGDHFATISGGVHGDGARLFLYRQHTTGEFIKWTYLGPLVTTGYKESYGEWSGNYGINFETAGVTRLNPAGAAWDNGSDTTAVDFVTFGTEQGRADHQNHWPLWAAVDYEVRDNGSIE...
5FMC_3_k12
2
-5.4
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12000813
O54438
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][#Branch2]
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@H](C(=O)O)C[C@@H]1O
DdFfNaNaLqTaKfGaLaCdTfIfNlSdWkHdIfYdGaKwDaNlAqVvRqIvGlElDpSaDaVfLfVfTwRdElPkYeVwSaCdDdPlDvEdCiRkFiYkAtLkSgQqGqTgTgIqRlGdKpHvSqNqGpTqIvHdDqRaSdQqYrRiAfLiIwSiWfPhLtSrShPgPrTgVpYvNtSiRhVtElCgIgGaWsSaSwTeSkCyHqDgGnKvTwRiMwSiIkChIwShGdPpNqNqNwAiSkAiVfIiWdYtNpRsRdPtVdTdEmIgNiTaWpAaRrNgIdLwRhTwQaEsSyEyCfVdCdHhNrGqVkCtPwVtVkFi...
DFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDW...
1NNB_1_k12
2
-6.6
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447053
Q5SJC8
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
PdGdAdTdLdCdLdGdHdHdAfVdPpNdGwTdIfVaKcTdIpTpNgDrQtIfEtVfTrNdAwTdEwLqVaQfSeSdSfTpGqEaIaCeDcSpPdHwQnIeLaDeGqEvNqChTdLpIvDcAlLlLqGaDqPqQvCnDvGvFqQaNwKdKfWgDqLeFyVeEyReSpKnAhYdSgNqCfYaPaYaDeVePdDpYpAvSvLvRsSwLqVvAqSqSlGgTtLsEhFwNdNfEdSdFwNpWdTdGqVwTdQkNfGdTfSdSpAsCrIdRhRpSnNdNtShFhFrSpRfLwNiWwLtTfHgLdKpFlKtYgPdAwLdNkVtTkMf...
PGATLCLGHHAVPNGTIVKTITNDQIEVTNATELVQSSSTGEICDSPHQILDGENCTLIDALLGDPQCDGFQNKKWDLFVERSKAYSNCYPYDVPDYASLRSLVASSGTLEFNNESFNWTGVTQNGTSSACIRRSNNSFFSRLNWLTHLKFKYPALNVTMPNNEKFDKLYIWGVHHPVTDNDQIFPYAQASGRITVSTKRSQQTVIPNIGSRPRVRNIPSRISIYWTIVKPGDILLINSTGNLIAPRGYFKIRSGKSSIMRSDAPIGKCNSECITPNGSIPNDKPFQNVNRITYGACPRYVKQNTLKLATGMRNVPE
6NSF_4_k12
0
-2.6
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447333
P0DTC1
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][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][Branch1][Ring1][=N]
NC1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)O)N1
AdEqAvGqIqTaGaTwWkYaNwQqLlGgSkTiFwIgVwThAqGdApDpGfAkLiTwGtTwYiEqSdArVdGdNqAaEhSgRiYfViLkTiGwRgYwDaSdAdPdAdTpDpGqSdGfTiAwLiGkWmTkVtAqWrKdNdNvYpRdNhAqHqSkAmTkTmWwStGfQtYwVhGdGdApEwAiRkItNkTtQkWmLkLiTfShGdTdTdEvAvNcArWvKvSgTiLdViGgHiDiTmFiTtKnVdKhPd
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKP
2RTM_1_k12
2
-6.5
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[0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s648
Q32ZE1
[C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][O][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][Branch2][CH2]...
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1RA3_1_k12
1
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174
P84155
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6HEH_1_k12
0
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5288834
P21853
[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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5XLF_1_k12
0
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439709
Q96255
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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8RFU_1_k12
0
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6503
A8DYP0
[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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SMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNFMKPSHQGYPHRNFQEEIEFLNAIFPNGAAYCMGRMNSDCWYLYTLDFDQTLEILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMFNPCGYSMNGMKSDGTYWTIHITPEPEFSYVSFQTNLSQTSYDDLIRKVVEVFKPGKFVTTLFVNQSQKIEGFKRLDCQSAMFNDYNFVFTSFAKKAHFFEGTEKLLEVWFSGSGDLRTIPRSEWDILLKDVQCSIISVTKTDKQEAYVLSE
3EP4_2_k12
0
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221493
Q3YA36
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C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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2QD4_1_k12
2
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P06276
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171904952
P14779
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7WG0_1_k12
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46926551
P02699
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MPLVVVLSTICLVTVGLNLLVLYAVRSERKLHTVGNLYIVSLSVADLIVGAVVMPMNILYLLMSKWSLGRPLCLFWLSMDYVASTASIFSVFILCIDRYRSVQQPLRYLKYRTKTRASATILGAWFLSFLWVIPILGWNHRREDKCETDFYDVTWFKVMTAIINFYLPTLLMLWFYAKIYKAVRQHCLHMNRERKAAKQLGFIMAAFILCWIPYFIFFMVIAFCKNCCNEHLHMFTIWLGYINSTLNPLIYPLCNENFKKTFKRILHINIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRN...
3RZE_1_k12
0
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753
P13203
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4GNZ_2_k12
0
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64960
P00517
[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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3EYZ_1_k12
0
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8117
Q9X721
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5UP9_2_k12
0
-3.2
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s6
P49419
[C@@H1][Branch2][Ring2][=Branch1][CH2][CH0][=CH1][CH0][Branch1][C][FH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][Branch1][S][OH0][C@@H1][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH2][OH0][CH3][=CH1][Ring2][Ring1][Ring1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][Branch2][NH0][...
COC[C@@H](Oc1cc(C[C@H]2C[S@@](=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
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EMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHSPFFVLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSST...
4LXK_1_k12
1
-10.1
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5281614
P01903
[OH0][CH0][Branch1][P][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2][=CH0][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring2][Ring1][Ring1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2]
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
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QQYECVAEIGEGAYGKVFKARDLKNGGRFVALKRVRVQTGEEGMPLSTIREVAVLRHLETFEHPNVVRLFDVCTVSRETKLTLVFEHVDQDLTTYLDKVPEPGVPTETIKDMMFQLLRGLDFLHSHRVVHRDLKPQNILVTSSGQIKLADFGLARIYSFQMALTSVVVTLWYRAPEVLLQSSYATPVDLWSVGCIFAEMFRRKPLFRGSSDVDQLGKILDVIGLPGEEDWPRDVALPRQAFHAQPIEKFVTDIDELGKDLLLKCLTFNPAKRISAYSALSHPYFQDLER
1XO2_1_k12
1
-10.4
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50909779
P07711
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O=C(NCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(=O)NCCc1ccc(O)cc1
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8A4U_2_k12
1
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753
Q7ATH7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6EL4_2_k12
0
-3
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753
Q8BHN3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdSaRfLeYkTeLfVeLwVqLdQaPpQfRkViLkLwGwMqKfKcRdGdFpGlAhGqRfWtNgGgFwGmGtKgVdQdEpGpEdTdInEvDvGrArRqRvErLqQcEqEaSwGvLkThVdDdAdLkHaKfVaGeQwIeVwFeEaFeVpGpEdPpEhLiMyDiVyHtVyFiCyTdDhSdIiQdGdTdPgVcEgShDnEtMtRhPmCdWmFdQtLpDvQpIdPpFcKvDrMhWqPvDcDcSvYvWcFvPvLcLvLvQvKsKfKhFkHyGkYyFfKyFdQhGgQrDhTdItLpDdYmTdLmRdEtVdDpTpVd
ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
8A0T_3_k12
0
-3.9
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174
C7C422
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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VTNEEVNQMIEDRKVDFNQNWYFKLNANSKEAIKPDADVSTWKKLDLPYDWSIFNDFDHESPAQNEGGQLNGGEAWYRKTFKLDEKDLKKNVRLTFDGVYMDSQVYVNGQLVGHYPNGYNQFSYDITKYLQKDGRENVIAVHAVNKQPSSRWYSGSGIYRDVTLQVTDKVHVEKNGTTILTPKLEEQQHGKVETHVTSKIVNTDDKDHELVAEYQIVERGGHAVTGLVRTASRTLKAHESTSLDAILEVERPKLWTVLNDKPALYELITRVYRDGQLVDAKKDLFGYRYYHWTPNEGFSLNGERIKFHGVSLHHDHGALG...
4CU6_1_k12
0
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s928
Q4WL81
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NC(=O)c1cccc([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C4NCNC5N)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
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6YGG_1_k12
1
-11
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176
P56581
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6U17_1_k12
0
-2.3
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444205
P83456
[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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1K7H_1_k12
0
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176
Q460N3
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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SMTDLLSAEDIKKAIGAFTAADSFDHKKFFQMVGLKKKSADDVKKVFHILDKDKSGFIEEDELGSILKGFSSDARDLSAKETKTLMAAGDKDGDGKIGVEEFSTLVAESSMTDLLSAEDIKKAIGAFTAADSFDHKKFFQMVGLKKKSADDVKKVFHILDKDKSGFIEEDELGSILKGFSSDARDLSAKETKTLMAAGDKDGDGKIGVEEFSTLVAES
1RWY_1_k12
0
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3776
P07900
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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4LQ4_2_k12
0
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174
P30376
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5C0F_1_k12
0
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174
P02699
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7QHL_4_k12
0
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Q6B0I6
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174
O75874
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4Y57_2_k12
0
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P0A0Q7
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O
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4H55_2_k12
0
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5FRE_3_k12
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445318
O75469
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2FSM_1_k12
1
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753
P61823
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3EOL_2_k12
0
-2.7
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444205
P0DOX5
[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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VQLQQWGAGLLKTSETLSLTCAVYGGSFNNYNWTWIRQPPGKGLEWIGQINHSGTTNYNPSLKSRVTMSIDPSENQFSLKVRSVTAADTAIYYCVRGSPESSGNYWGHFQYWGQGTLATVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEP
6ZEC_1_k12
0
-4.7
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57383483
P31939
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4RH1_1_k12
1
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5255123
Q05603
[NH0][Branch1][C][H][CH2][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][Ring1][O]
O=C(O)C1=CC=CNC1
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1L5L_2_k12
2
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753
O82392
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4WCF_4_k12
0
-3.4
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s574
P11609
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3RTQ_2_k12
1
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753
Q833Y3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2W13_2_k12
0
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174
P0AC12
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4LVG_2_k12
0
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65359
P09792
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2WDU_2_k12
1
-7.4
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174
Q6P9V9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2YK5_1_k12
0
-2.1
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1VRQ_1_k12
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679
P80244
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3KTI_2_k12
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s529
Q9X1C1
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3FNG_1_k12
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8742
P71016
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2IYQ_3_k12
2
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79025
P17931
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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4LBO_3_k12
0
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444205
Q5RF88
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2WFO_1_k12
0
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5232593
P39075
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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ESYYSIGEVSKLANVSIKALRYYDKIDLFKPAYVDPDTSYRYYTDSQLIHLDLIKSLKYIGTPLEEMKKAQDLEMEELFAFYTEQERQIREKLDFLSALEQTISLVKKRMKRQMEYPALGEVFVLDEEEIRIIQTEAEGIGPENVLNASYSKLKKFIESADGFTNNSYGATFSFQPYTSIDEMTYRHIFTPVLTNKQISSITPDMEITTIPKGRYACIAYNFSPEHYFLNLQKLIKYIADRQLTVVSDVYELIIPIHYSPKKQEEYRVEMKIRIA
1R8E_1_k12
0
-2.7
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8117
Q60737
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEH...
6TLL_1_k12
0
-2.6
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753
P0DTC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIK
7QCJ_1_k12
0
-3.2
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s98
P18485
[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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ILSKLATNESPYFDGWKAYDSDPFHPLKNPNGVIQMGLAENQLCLDLIEDWIKRNPKGSICSSFKAIANFQDYHGLPEFRKAIAKFMEKTRGGRVRFDPERVVMAGGATGANETIIFCLADPGDAFLVPSPYYPAFNRDLRWRTGVQLIPIHCESSNNFKITSKAVKEAYENAQKSNIKVKGLILTNPSNPLGTTLDKDTLKSVLSFTNQHNIHLVCDEIYAATVFDTPQFVSIAEILDEQEMTYCNKDLVHIVYSLSKDMGLPGFRVGIIYSFNDDVVNCARKMSSFGLVSTQTQYFLAAMLSDEKFVDNFLRESAMRL...
1IAY_2_k12
2
-6.1
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445887
Q9SQT8
[CH1][=Branch1][=Branch2][=CH0][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OC=C(O)CO
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EVQLVESGGGVVQPGRSLRLSCSTSGFTFSDYYMYWVRQAPGKGLEWVAYMSNVGAITDYPDTVKGRFTISRDNSKNTLFLQMDSLRPEDTGVYFCARGTRDGSWFAYWGQGTPVTVSSASTKGPSVFPLAPGTAALGCLVKDYFPQPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPDIQMTQSPSSLSASVGDRVTITCRSSQRIVHSNGNTYLEWYQQTPGKAPKLLIYKVSNRFSGVPSRFSGSGSGTDFTFTISSLQPEDIATYYCFQGSHVPFTFGQGTK...
1S3K_3_k12
0
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s187
P51955
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2XK7_1_k12
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447053
P05656
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7BO4_4_k12
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284
P0DTC1
[CH1][=Branch1][C][=OH0][OH0][H]
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2PNK_3_k12
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52949690
P04588
[C@@H1][Branch2][Ring2][C][CH2][NH0][Branch2][Ring1][#Branch1][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=Branch2][CH2][C@@H1][Branch1][C][CH3][CH3][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][#Branch1][NH0][Branch2][Ring1][C][CH0][=Br...
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PQISLWQRPVVTARIGGQLIEVLLDTGADDTVIEDIDLPGKWSPKMIAGIGGFVKVRQYDQILIEFCGKKAIGSVLVGPTPANVIGRNIMSQIGCTLNFPQISLWQRPVVTARIGGQLIEVLLDTGADDTVIEDIDLPGKWSPKMIAGIGGFVKVRQYDQILIEFCGKKAIGSVLVGPTPANVIGRNIMSQIGCTLNF
3T3C_2_k12
1
-9.1
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s46
P35236
[C@@H1][Branch2][Ring1][#Branch2][CH2][OH0][CH0][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][H][NH0][Ring1][#Branch2][H][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch2][Ring1][#C][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][...
O=C(N[C@H](COc1ccc2c(c1)NC(O)N2)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
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3QC4_1_k12
1
-15
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753
Q9Y253
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7M7Q_2_k12
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444205
P11609
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3TVM_1_k12
0
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176
P42556
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4CMG_3_k12
0
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753
Q6DN04
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3L5P_1_k12
0
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s786
A0QP27
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6OR2_1_k12
2
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446350
P00163
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1IRJ_1_k12
1
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174
P58154
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5OAD_2_k12
0
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s736
L0DSL2
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CN1NC=C(C(=O)N2CCC2)C1C(=O)NC1C=CN2C=C(c3ccccc3)N[C@H]2N1
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GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE
5SIP_1_k12
1
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s171
A0A096P8D3
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7JZ0_3_k12
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753
Q9ZPY1
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OCC(O)CO
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2I51_2_k12
0
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444205
P23819
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4U4G_3_k12
0
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s574
P37173
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C[C@H](O)[C@H](O)C1=CNC2=C(N1)C(=O)NC(N)N2
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3EAI_1_k12
2
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s809
Q6DHI5
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COc1cc2cc(c1Cl)NC(=O)C[C@H](O)C(C)=C[C@H](C)[C@@H](OC(N)=O)CC(=O)[C@H](OC)CCCC(C)C2
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MLVLGLNGNFSAADTDVVPQLGEVFFHDSAASLIRDGELVAAVEEERLNRIKKTTKFPLNAVRECLALAGARPEDVDAVGYYFPENHIDTVLNHLYTEYPRAPLRYSRELIRQRLKEGLGWDLPDEKLVYVPHHEAHAYSSYLHSGMDSALVLVLDGRGELHSGTVYRAEGTRLEKLADYPVPKSLGGLYLNATYLLGYGFGDEYKVMGLAPWGNPETYRDTFAKLYTLQDNGEYELHGNIMVPNLVSPLFYAEGFRPRRKGEPFTQAHRDFAAALQETVEKIVLHILEYWAKTSGHSRLCFGGGVAHNSSLNGLILKSG...
7VYP_3_k12
1
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79015
P00489
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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4FZV_2_k12
0
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Q8JUX6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6KF7_1_k12
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6560
Q59702
[CH3][C@H1][Branch1][C][CH3][CH2][OH0][H]
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5EK6_1_k12
0
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445184
P25792
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9F40_5_k12
0
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72551591
P12497
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NCCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc1ccc2c(c1C(=O)O)OCO2
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SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKYSAGERIVDIIATDIQSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKYSAGERIVDIIATDIQ
4CJ3_2_k12
1
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174
Q9Y6E0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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TNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVATPFWMAPEVIKQYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDAHHHH
7B34_1_k12
0
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O66905
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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1110
Q9PM24
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
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4O38_2_k12
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s146
P32340
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5YJY_2_k12
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6AWG_3_k12
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