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
174
Q9S7X6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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VKELLPPIAHLYELPISKEASGLVHRTRQEISDLVHGRDKRLLVIIGPCSIHDPKAALEYAERLLKLRKQYENELLIVMRVYFEKPRTTVGWKGLINDPHLDGTFDINFGLSQARSLLLSLNNMGMPASTEFLDMITPQYYADLISWGAIGARTTESQVHRELASGLSCPVGFKNGTDGNLKIAIDAIGAASHSHHFLSVTKAGHSAIVHTGGNPDCHVILRGGKEPNYDAEHVSEAAEQLRAAGVTDKLMIDCSHANSRKDYTRQMEVAQDIAAQLEQDGGNIMGVMVESHLVEGRQDKPEVYGKSITDACIGWGATEE...
4UCG_1_k12
0
-2.5
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753
P24406
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8CU0_1_k12
0
-2.9
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5288845
Q86U86
[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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TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
1LAM_1_k12
0
-3.4
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s660
Q9LN20
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3WVS_1_k12
1
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s752
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4MWX_4_k12
1
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131632983
P05097
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5FVB_1_k12
1
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s977
P0ABU0
[OH0][=P@@][Branch1][Ring1][OH0][H][Branch2][Branch1][Branch2][OH0][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][=CH1][SH0][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][CH1][=CH1][CH1][=C...
CC(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)[C@@H](O)C(=O)NCCC(=O)NC=CSC(=O)c1ccc2ccccc2c1O
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IYPDEAMLYAPVEWHDCSEGFEDIRYEKSTDGIAKITINRPQVRNAFRPLTVKEMIQALADARYDDNIGVIILTGAGDKAFCSGGDQKVRGDYGGYKDDSGVHHLNVLDFQRQIRTCPKPVVAMVAGYSIGGGHVLHMMCDLTIAADNAIFGQTGPKVGSFDGGWGASYMARIVGQKKAREIWFLCRQYDAKQALDMGLVNTVVPLADLEKETVRWCREMLQNSPMALRCLKAALNADCDGQAGLQELAGNATMLFYMTEEGQEGRNAFNQKRQPDFSKFKRNPPDEAMLYAPVEWHDCSEGFEDIRYEKSTDGIAKITI...
4I42_2_k12
1
-10.3
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s24
P29274
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][S][CH1][=CH1][CH0][=Branch1][=Branch2][=CH1][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][N]
CC1NC=C(COP(=O)(O)O)C(C=CC(O)=CCC(=O)O)=C1O
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KTNIEAYRDGLKLKTEEDFFACDRQYVCQNYAPVPVVISKGKGARVWDINGNEYYDFLAGVSSLSQGHCHPRVIAALCRQAERLTLTLRAFGNDVTGPACRFMAEMFGYDRVLLMNTGAEAGESALKIARKWAYEVKEIPPDSAKVILCNNNYWGRTITACSSSTTFDCYNNFGPFTPGFELIDYDDVGALEEALKDPNVAAFFVEPIQGEGGVNVPKPGYLKRAHELCRSKNVLLIVDEIQTGLCRTGRLLAADHDEVHPDILLLGKSLSAGVVPISAVMGRADVMDVLKPGTHGSTFGGNPLACAVAVEALTVLKDEK...
5E5I_3_k12
1
-7.1
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174
P62594
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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QLSEQLAELEKRSGGRVGVIVLDTATGRRIAYRGDERFPMMSTFKALLAAAVLARVDAGKERLGRRITYSKEDLVDYSPVTEKHVGDGMTVAELCEAAITLSDNTAANLLLEALGGPAALTAFLRSIGDEVTRLDRWEPELNEAAPGDERDTTMPAAMAATLRTLLLGDALSPASRQQLVDWLVANKKSGAGEHGSRNIIAVIAPIIVVIYLTESQVDADARDAVIAEVGRLVVEAFHHH
6YRS_2_k12
0
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s34
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4ZJL_1_k12
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90655273
P30376
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OS(O)(O)CCN1CCOCC1
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5MER_1_k12
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174
183809
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
PdIaNeVeAeIeFaGaSlTpGaSpIlGnTvNlAlLvNvIqIqRvEqCqNvKvIvEpNnVdFyNqVhKaAeLyYeVhNaKdSpVlNvEvLqYlEvQvAcRlEvFrLqPhEqYeLyCeIyHaDdKpSvVcYqEvEvLnKvEvLsVnKvNpIrKpDpYhKdPhIhIyLyCyGhDpEvGsMlKlEvIvClSqSdNpSrIhDaKeIyVeIqGpIdDeSdFpQvGsLlYsSsTlMlYsAnIlMvNnNlKhIeVyAaLyAaNhKlElScIcVlSlApGlFvFlLvKlKvLsLcNvIvHsKvNnAyKaIyIaPyVlDpSqElHsSlAf...
PINVAIFGSTGSIGTNALNIIRECNKIENVFNVKALYVNKSVNELYEQAREFLPEYLCIHDKSVYEELKELVKNIKDYKPIILCGDEGMKEICSSNSIDKIVIGIDSFQGLYSTMYAIMNNKIVALANKESIVSAGFFLKKLLNIHKNAKIIPVDSEHSAIFQCLDNNKVLKTKCLQDNFSKINNINKIFLCSSGGPFQNLTMDELKNVTSENALKHPKWKMGKKITIDSATMMNKGLEVIETHFLFDVDYNDIEVIVHKECIIHSCVEFIDKSVISQMYYPDMQIPILYSLTWPDRIKTNLKPLDLAQVSTLTFHKPSL...
5JMP_1_k12
0
-3.4
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753
P18239
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdQdIdTdLvWpKdRfPqLwVwTwIkKaIfGpGrQdLiKdEiAeLgLeNdTaGpAdDqDaTwVeIdEeEdMdSdLdPdGdRaWwKdPwKdMwIdGaGdIdGvGgFiIdKiVwRtQkYdDfQqIgIwImEaItAnGnHrKtAdIgGtTiVyLtVyGdPdTdPpVgNgIyIhGyRpNvLvLcTvQvIrGpAdTdLdNdFd
PQITLWKRPLVTIKIGGQLKEALLNTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
3BVB_2_k12
0
-2.7
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
174
Q45591
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
KdYlQqQvIlAlTvEvIvEvTvYvIcEvEvHvQvLfQeQfGpDdKdLdPdVdLpEvTvLsMcAvQvFvEvVdSdKpSvTsIvTvKvSnLvEvLvLcEvQvKvGvAqIwFdQaVdRvGvSpGgIiFgVgRdKdHdKdRdKdGqYaIdSaLpLqShLdEdDlFfNqVkTwSkKdVwIdEdLwDdVkRdKfPdTdPvEvAlAcEvNlLqNvIhGdMrDpEfDiIwYiYwVtKwRmVwRmYdIgNpGpQaTtLfCkYtEkEiSkYiYfTrKcSvIqVvTvYdLdNdNdEvIcVvSrHdSdIvFvHvYcIsRcEvGvLvGvLfKa...
KYQQIATEIETYIEEHQLQQGDKLPVLETLMAQFEVSKSTITKSLELLEQKGAIFQVRGSGIFVRKHKRKGYISLLSLEDFNVTSKVIELDVRKPTPEAAENLNIGMDEDIYYVKRVRYINGQTLCYEESYYTKSIVTYLNNEIVSHSIFHYIREGLGLKIGFSDLFLHVGQLNEEEAEYLGLEAGLPKLYIESIFHLTNGQPFDYSKISYNYEQSQFVVQANS
3BWG_1_k12
0
-2.4
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
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174
P41182
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdMvSvVdKdKdPdKdRdDdDqSpKcDvLlAvLlClSvMvIlLlTvEvMlEvTpHpEvDlAlWvPvFaLaLdPwVdNpLvKvLpVdPpGpYlKpKvVpIlKpKdPtMaDgFsSvTnIlRvEvKcLsSvSvGvQvYdPpNgLnEvTvFsAvLvDrVvRvLsVnFlDvNsCqEcTsFpNdEdDcDpSdDsIsGnRvAsGsHvNvMsRvKvYvFsEvKvKsWvTvDvTvFpKd
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFK
5PEH_1_k12
0
-2.9
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444205
Q9Y5W5
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4FQI_2_k12
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s721
P08709
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5PAW_1_k12
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439357
Q6B0I6
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753
P01857
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6OYF_2_k12
0
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17472
D4AL26
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
SdWwAdWdHdNpGrKdWtDdWdHd
SWAWHNGKWDWH
9BNI_1_k12
0
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[0,0,0,0,0,1,0,0,0,0,1,1]
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s999
P43838
[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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3GIL_1_k12
2
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124886
P23903
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4IBP_1_k12
2
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753
Q13526
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7V3K_1_k12
0
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6503
Q8JUX6
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NC(CO)(CO)CO
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7H8C_2_k12
0
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439709
P12497
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444205
Q8N6T7
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1RK0_1_k12
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444205
Q6B0I6
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2DQV_1_k12
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5288834
Q3Z1R4
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3E3A_1_k12
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444718
P00720
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6ZUP_1_k12
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s144
O00391
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3LLK_1_k12
1
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8200
P22498
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5WAT_1_k12
0
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s601
P26840
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7UUM_1_k12
2
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P08246
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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64960
Q9UKK9
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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6FWJ_3_k12
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444205
Q04609
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5OF0_1_k12
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s6
O60885
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7SAI_3_k12
2
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444205
O23346
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5HVG_2_k12
0
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753
P0A334
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6C8X_1_k12
0
-3.3
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s708
P35120
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NC(=[NH2+])NCCC[C@@H](N[C@H](CCC(=O)O)C(=O)O)C(=O)O
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5OVZ_2_k12
1
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679
P0C6V6
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5HYO_3_k12
0
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137088
P42262
[CH1][Branch1][Ring1][OH0][H][=CH1][OH0][H]
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7M1V_1_k12
0
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s683
Q6N8N2
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O=C(O)Cn1c(C(=O)N[C@@H]2NC(c3ccccc3Cl)=CS2)cc2ccccc21
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7F8U_1_k12
1
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s723
P04058
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3BAJ_2_k12
1
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s29
P0ABQ6
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7DFR_2_k12
1
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s186
Q95M18
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5YNP_1_k12
1
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446973
P0A6I8
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P04058
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P00918
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5ODR_2_k12
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s760
P56373
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CO[C@H]1[C@H](O)[C@@H](C(=O)O)OC[C@@H]1OC
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1AZX_5_k12
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8200
P84751
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6C5H_8_k12
0
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753
P08709
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4X8T_1_k12
0
-3.4
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753
Q22000
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5G57_3_k12
0
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174
P0DP02
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7D4B_5_k12
0
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s275
P25774
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5WJE_1_k12
1
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445184
P01611
[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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EIVLTQSPSSVSASVGDRVTITCRATQGISSWLAWYQQKPGKPPKLLIFGASSLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYFCQQAHSFPLTFGGGTKVEIK
7WVG_1_k12
0
-3.6
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28492319
Q6P9V9
[CH0][Branch2][Ring1][C][NH0][Branch1][=C][CH0][=Branch1][C][=OH0][CH2][N@@+1][Branch1][C][CH3][Branch1][C][H][H][H][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][#C][OH0][CH2][OH0][Ring1][=Branch1]
C[NH2+]CC(=O)Nc1ccc2c(c1)OCO2
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GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKG...
5N1E_2_k12
2
-6.7
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s88
P04693
[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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MFERIDYYAGDPILGLVEKFAADNNPDKVNLGIGIYYDESGVMPVLDCVKIAEQRIADPISPRPYLPMAGLPGHRKGCQELLFGKDAPVLKDGLVATIATIGGSGALKVGAEFIHEWFPQSKCYVSDPTWGNHIAIFEGCDIEVGKYPYYDTATGGIKFDEMIAFFETLNKDDVLLLHPCCHNPTGVDLTREQWDTVLNVIQERELIPFMDIAYQGFGEDMDSDAYAIRKAVDMGLPLFVSNSFSKNLSLYGERVGGLSVVCPTVDETERVFGQLNSTVRRIYSSPPSHGGRVVDIVMNDAALHEQWVGEVYAMRDRIKS...
4RKD_3_k12
1
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753
Q5SID2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7KD6_4_k12
0
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8134
P27487
[OH0][Branch1][Branch1][CH2][CH2][OH0][CH3][CH2][CH2][OH0][H]
COCCOCCO
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8CL6_1_k12
0
-3.6
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8117
Q9Y6W6
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3E84_1_k12
0
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5288845
Q99685
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3JW8_1_k12
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s389
Q8AXC6
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CC(C)CN(C1CC1)S(=O)(=O)C1=CN(C)NC1
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7FK7_1_k12
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1102
P03367
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NCCCCNCCCN
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3WR7_1_k12
0
-3.5
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444205
P06276
[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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6EQQ_2_k12
0
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176
P45452
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4KCN_1_k12
0
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444873
P45703
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1CS1_1_k12
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176
P12044
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4YCC_1_k12
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753
778056
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8Q9Y_1_k12
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3777159
P47929
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[NH3+]C(CO)(CO)CO
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7N8G_3_k12
0
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s210
O26311
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NC1NC(=O)C2=NC([C@H](O)[C@H](O)CO)=CNC2N1
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7RKB_1_k12
2
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439846
P47811
[C@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@H](O)CO
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5QY8_1_k12
0
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s211
Q5JGP4
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3CGB_1_k12
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174
P42212
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6MZ0_1_k12
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130215601
P58154
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1MUD_2_k12
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6VMJ_1_k12
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4QEU_2_k12
0
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753
P22734
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OCC(O)CO
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6UVP_2_k12
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5DR4_3_k12
0
-2.4
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679
P05979
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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6PI5_2_k12
0
-2.2
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753
Q9KEI9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6DP0_1_k12
0
-3.3
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71082
P07824
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
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s102
176655
[C@H1][Branch1][S][NH0][CH1][=CH0][Branch1][Ring2][CH2][OH0][H][NH0][Branch1][C][H][NH1][Ring1][=Branch2][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]
OCC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NN1
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ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTAHIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLYKETNTILSWSFTSKLKSNSTHETNALHFMFNQFSKDQKDLILQGDATTGTDGNLELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIKSPDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN
4PF5_2_k12
2
-6.2
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s140
Q33862
[NH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][Branch1][C][H][CH1][CH2][C@H1][Branch1][#Branch1][OH0][C@H1][Branch1][C][CH3][CH3][CH2][CH2][CH2][Ring1][#Branch2]
CC(C)O[C@@H]1CCCC(NC(=O)c2ccccc2C(F)(F)F)C1
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3VRB_3_k12
1
-9.2
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s753
Q13627
[C@H1][Branch1][#C][NH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][Ring1][=Branch2][=OH0][Branch2][Ring1][Ring1][CH0][Branch1][#C][NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][=OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
C[C@H](NC(=O)[C@@H](Cc1ccccc1)N1Cc2ccccc2C1=O)C(=O)O
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AMDPREVILCKDQDGKIGLRLKSIDNGIFVQLVQANSPASLVGLRFGDQVLQINGENCAGWSSDKAHKVLKQAFGEKITMTIRDRPFERTITMHKDSTGHVGFIFKNGKITSIVKDSSAARNGLLTEHNICEINGQNVIGLKDSQIADILSTSGTVVTITIMPAF
8AAK_1_k12
1
-7.6
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6WEC_1_k12
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447053
Q64968
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4GDJ_3_k12
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P02879
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5J56_2_k12
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AdTaReIeAeIeLeGaAqGaPlSlGsMlAlQlLlRlAlFqQlSvAcQvEvKvGpAdEdIaPhEhLyVaCyFeEaKqQaApDdWyGhGfQlWlNpYdTdWlRdTaGqLaDdEpNlGrEhPhVdHfShSlMdYaRpYlLaWkSaNlGaPfKvElClLaEaFaAlDvYqTgFpDcEnHqFpGvKdPfIaAfSgYiPaPfRsEvVvLvWsDsYrIsKvGsRsVsEvKvAsGvVrRpKvYrIyRdFyNsTkAaVwRaHaVwEdFaNdEpDvSvQcTwFiTwVtTwViQqDrHvTvTvDrTdIiYdSiEdEtFhDnYfVyVeCyCe...
ATRIAILGAGPSGMAQLRAFQSAQEKGAEIPELVCFEKQADWGGQWNYTWRTGLDENGEPVHSSMYRYLWSNGPKECLEFADYTFDEHFGKPIASYPPREVLWDYIKGRVEKAGVRKYIRFNTAVRHVEFNEDSQTFTVTVQDHTTDTIYSEEFDYVVCCTGHFSTPYVPEFEGFEKFGGRILHAHDFRDALEFKDKTVLLVGSSYSAEDIGSQCYKYGAKKLISCYRTAPMGYKWPENWDERPNLVRVDTENAYFADGSSEKVDAIILCTGYIHHFPFLNDDLRLVTNNRLWPLNLYKGVVWEDNPKFFYIGMQDQWYS...
2XVE_1_k12
1
-13.3
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s732
P47895
[CH1][=CH0][Branch1][Branch1][CH1][=CH1][CH1][=OH0][CH1][=CH1][CH0][=Branch1][C][=OH0][CH2][Ring1][O]
O=CC=CC1=CCC(=O)C=C1
MdEpHdVdAdFpGpSdEpDpIvElNvTvLcAvKpMdDdDqGvQvLqDqGvLdApFwGwAkIfQkLaDfGlDqGqNaItLqQfYtNyAdArEnGcDvIvTfGvRdDdPgKvQvVrIhGgKpNrFcFcKpDpVnAqPvCvTqDvSdPcEvFhYvGvKlFsKnEvGcVsAvSvGvNwLhNwTdMkFdEwYdTwFgDdYdQpMdTnPtTfKiVwKiVwHtMkKgKaAhLpSdGdDgSmYiWmViFiViKdRgVd
MEHVAFGSEDIENTLAKMDDGQLDGLAFGAIQLDGDGNILQYNAAEGDITGRDPKQVIGKNFFKDVAPCTDSPEFYGKFKEGVASGNLNTMFEYTFDYQMTPTKVKVHMKKALSGDSYWVFVKRV
9AZ9_1_k12
0
-4
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s107
P13000
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][P][=CH0][Ring1][Branch2][NH0][Branch1][C][H][CH2][CH2][C@@H1][Branch1][C][CH3][CH2][OH0][H][NH0][Branch1][C][H][CH2][NH0][Ring1][S][H]
C[C@@H](CO)CCNC1=C2NCNC2NCN1
DdDpAvNvKvIvRvRvEqEvVvLqVvSvMlCqDqQvRlAqRvMvLvQqDvQlFlSvVqSqVqNvHvVlHvAvLvAlIvLvVcSqTcFqHvYfHvKdNpPpSrAnIdDaQqEvTrFlAqEvYvTcAvRvTcAvFvEsRrPqLqLfSlGwVkAfYkAwEwKkVaVaNqFvEcRqEvMvFvEcRvQvHlNvWhVaIqKaTeMpDpRpGrEdPhSdPdVdRdDrEiYfAgPaVtIgFhSiQhDvSsVvSvYvLsEhSsLyDtMlMcSnGdEpEqDsRvEvNqIqLlRvAqRlEqTvGqKaAkVdLkTgSaPwFfRqLdLpEpTv...
DDANKIRREEVLVSMCDQRARMLQDQFSVSVNHVHALAILVSTFHYHKNPSAIDQETFAEYTARTAFERPLLSGVAYAEKVVNFEREMFERQHNWVIKTMDRGEPSPVRDEYAPVIFSQDSVSYLESLDMMSGEEDRENILRARETGKAVLTSPFRLLETHHLGVVLTFPVYKSSLPENPTVEERIAATAGYLGGAFDVESLVENLLGQLAGNQAIVVHVYDITNASDPLVMYGNQDESLSHESKLDFGDPFRKHKMICRYHQ
3T4Q_1_k12
1
-7.2
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125132
P06737
[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
NdAaSfIlYlQfEpFqVwNlKfYaSwLdSwKdTwLdRkFfEfLwIfPfQdGdKcTqLvEvNlIcKvAvRvGvLqIaLvDvDqEvKvRvAqKlDlYvKvKlAlKlQvIlIlDlKlYvHvQqFvFlIqEvEvIlLlSlSpVdCfIdSpEpDvLlLlQvNqYlSlDvVlYvFvKvLvKvKvSdDvDdDpNvLsQvKvDsFnKvSvAsKlDlTvIrKlKvQsIsSlEvYsIsKvDpSdEpKvFvKvNqLsFlNdQpNqLcIqDaAnKpKvShDpLsIvLvWvLlKvQvScKvDvNvGvIhEfLdFcKpAvNdSdDpIqTdDtIs...
NASIYQEFVNKYSLSKTLRFELIPQGKTLENIKARGLILDDEKRAKDYKKAKQIIDKYHQFFIEEILSSVCISEDLLQNYSDVYFKLKKSDDDNLQKDFKSAKDTIKKQISEYIKDSEKFKNLFNQNLIDAKKSDLILWLKQSKDNGIELFKANSDITDIDEALEIIKSFKGWTTYFKGFHENRKNVYSSNDIPTSIIYRIVDDNLPKFLENKAKYESLKDKAPEAINYEQIKKDLAEELTFDIDYKTSEVNQRVFSLDEVFEIANFNNYLNQSGITKFNTIIGGKFVNGENTKRKGINEYINLYSQQINDKTLKKYKMS...
5NFV_1_k12
2
-5
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444205
Q8JUX6
[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
RdMdLqFaQfTpSdYwTdLqEpNpNvGnSpVdIiCdIgPdNpNpGpQhCdFdCdLpAlWlLpKpSdNlGdTdNvAvElKqLvAlAlNvIvLlQlWvIvTlFlAvLlSlAvLvCqLqMvFvYcGvYvClGlWvElElInYqVlAsTvIlEsMnIvKlFsIvIcEcYvFpHpEcFqDnEpPpAcVwIdYqSdSpNvGsNaKtTaVrWvLsRvYlAvEsWcLlLrTrCvPlVsIlLlIvHcLlSqNpLlTlGsLpAdNpDdYgNdKpRlTnMvGlLlLnVvSlDsInGlTlIsVvWlGcTsTqAlAlLvSdKdGdYpVsRnVv...
RMLFQTSYTLENNGSVICIPNNGQCFCLAWLKSNGTNAEKLAANILQWITFALSALCLMFYGYCGWEEIYVATIEMIKFIIEYFHEFDEPAVIYSSNGNKTVWLRYAEWLLTCPVILIHLSNLTGLANDYNKRTMGLLVSDIGTIVWGTTAALSKGYVRVIFFLMGLCYGIYTFFNAAKVYIEAYHTVPKGRCRQVVTGMAWLFFVSWGMFPILFILGPEGFGVLSVYGSTVGHTIIDLMSKNCWGLLGHYLRVLIHEHILIHGDIRKTTKLNITEIEVETLVEDEAEAGAVSSED
7C86_2_k12
0
-2.8
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679
Q9UNN8
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDcMqLqNpPpNdYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQgAdGpNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GG3_1_k12
0
-2.7
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