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
3776
P22262
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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6EXM_1_k12
0
-2.7
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16757114
P41835
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3VBL_2_k12
1
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78798
P29400
[OH0][Branch1][=C][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCOCCO
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6WKU_3_k12
0
-3.6
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753
Q8C9A2
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6OZO_3_k12
0
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s107
P24941
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CC(C)N1C(C2C=CNC(Nc3ccc(S(C)(=O)=O)cc3)N2)=CN[C@H]1C
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6GUH_2_k12
1
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679
P0C024
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5QHE_1_k12
0
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s169
P69333
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3GYF_2_k12
1
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174
P02879
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6SIW_3_k12
0
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753
P00651
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKD...
4UHA_1_k12
0
-3.9
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1567
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDSAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK
122L_1_k12
0
-2
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s974
Q9X248
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][Branch1][CH2][N@@+1][Branch1][C][H][Branch1][C][H][CH0][=CH1][OH0][NH0][Branch1][C][H][C@@H1][Ring1][=Branch1][OH0][H][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][=N]
CC1NC=C(COP(=O)(O)O)C(C[NH2+]C2=CON[C@@H]2O)=C1O
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LAEAMVDLGAIEHNVRVLREHAGHAQLMAVVKADGYGHGATRVAQTALGAGAAELGVATVDEALALRADGITAPVLAWLHPPGIDFGPALLADVQVAVSSLRQLDELLHAVRRTGRTATVTVKVDTGLNRNGVGPAQFPAMLTALRQAMAEDAVRLRGLMSHMVYADKPDDSINDVQAQRFTAFLAQAREQGVRFEVAHLSNSSATMARPDLTFDLVRPGIAVYGLSPVPALGDMGLVPAMTVKCAVALVKSIRAGEGVSYGHTWIAPRDTNLALLPIGYADGVFRSLGGRLEVLINGRRCPGVGRICMNQFMVDLGPGP...
8B8H_3_k12
1
-8.4
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P56470
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174
P14780
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4L4L_1_k12
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s744
P0DTC2
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1NOJ_1_k12
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s730
A0QTG2
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CNC(=O)C1C(NC(=O)[C@H]2NC(C3CC3)=CC=C2NC2=CNCNC2)=CNN1CCOC
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5SEW_1_k12
1
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174
Q51973
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6HM4_1_k12
0
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s598
O66747
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1Q1K_2_k12
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Q8K2I4
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4DST_1_k12
0
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5288834
P24941
[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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8CTN_1_k12
0
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444205
P11609
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6C6H_3_k12
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5LRV_1_k12
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s732
P9WIL5
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4KOT_2_k12
1
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8172
Q92PX0
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3DT7_2_k12
0
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444205
O13440
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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CVICDPSVVLALKSLEKDYLPGHLDAKHHKAMMERVENAVKDFQELSLNEDAYMGVVDEATLQKGSWSLLKDLKRITDSDVKGDLFVKELFWMLHLQKETFATYVARFQKEAYCPNKCGVMLQTLIWCKNCKKEVHACRKSYDCGERNVEVPQMEDMILDCELNWHQASEGLTDYSFYRVWGNNTETLVSKGKEATLTKPMVGPEDAGSYRCELGSVNSSPATIINFHVTVLPKM
5F4V_1_k12
0
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444205
Q9LCY2
[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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6PLL_1_k12
0
-3.8
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s417
O53512
[C@H1][Branch1][Ring2][CH2][OH0][H][CH2][CH2][NH0][Branch1][C][H][NH0][Ring1][=Branch2][H]
OC[C@H]1CCNN1
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ARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S7F_1_k12
0
-3.4
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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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3AU1_5_k12
0
-4.6
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444205
P56373
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5SVJ_3_k12
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P9WN93
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5EEK_2_k12
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679
P51449
[OH0][=S@@][Branch1][C][CH3][CH3]
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6R7J_2_k12
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s644
D0X4R4
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CSC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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2AB8_2_k12
1
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81462
Q8N6T7
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OCCN(CCO)C(CO)(CO)CO
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6GDW_1_k12
2
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447053
P14340
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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8GB5_3_k12
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176
O34779
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3RNR_3_k12
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753
A0R5M8
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OCC(O)CO
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6FNQ_1_k12
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6420200
P27809
[C@H1][Branch1][Ring1][OH0][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][Ring1][P]
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
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1S4P_1_k12
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174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
8OKM_3_k12
0
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171154095
B0YN54
[CH2][Branch2][Ring1][C][CH2][CH1][=CH1][C@H1][Branch1][#Branch2][C@H1][Branch1][C][CH3][NH0][Branch1][C][H][H][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC=C[C@@H](O)[C@H](C)N
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2EVL_1_k12
2
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753
P04818
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4FLX_1_k12
0
-3.4
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s25
Q7S860
[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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5FV3_3_k12
2
-5.9
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176
P29016
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3T8X_1_k12
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P32324
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7C8Q_1_k12
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s556
P52045
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6N96_1_k12
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753
P0A1F6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdKdTdVaFdHfLqGgVaTaElAvDqLqNvGpAaTqLeAeIeIePeGaDaPlAvRcVlQvKvIlAlEvLvMaDaNdPkVaFwLtAdSdHgRdErYwTtVkYiRwAgEaLhDpGrQhSiVyViVyCiSyTqGhIaGaGlPpSsTnSvIsAvVvEvErLvAvQvLsGrVhRfTeFyLeRyVeGyTaTwGaAwIaQePpHpVdNdVfGlDaMkIeVwTeTqGwSeVdRpLqDgGpAlSlLcHvFqApPnMnEvFdPtAlVgPfDaFvDlVlAsTvAlMlKvAvAlArQvEvSlGvAhThVyHhMyGyVyTeAySaShDrTdFp...
TKTVFHLGVTEADLNGATLAIIPGDPARVQKIAELMDNPVFLASHREYTVYRAELDGQSVVVCSTGIGGPSTSIAVEELAQLGVRTFLRVGTTGAIQPHVNVGDMIVTTGSVRLDGASLHFAPMEFPAVPDFDVATAMKAAAQESGATVHMGVTASSDTFYPGQERYDTFTGRVVRRFQGSMKEWQDMGVLNFEMESATLLTMCASSGLKAGCVAGVIINRTQKEIPDHATLKETEARSIKVVVEAARKML
3PNS_1_k12
0
-2.7
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s611
P9WGB7
[NH0][Branch2][Ring2][Branch1][CH0][=Branch1][C][=OH0][C@H1][CH1][Branch2][Ring1][=Branch1][CH2][C@@H1][Branch1][#Branch1][NH0][Branch1][C][H][CH1][=OH0][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][Ring2][Ring1][C][Branch1][C][H][C@H1][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch...
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCC1C[C@H](COP(=O)(O)O)NC=O)C(N)=O
KdLaPaPaGqWkEdKwAdMaSdRpSpSpGrRqViYwYiFaNgHnIlTqNrAdSiQdWrEdRgPdSdEaPdAqRkVfRkCkSfHkLaLfVdKaHeSpQqSaRpRqPqSqSaWpRvQdEgKgIhThRhThKlEvEvAsLlEvLvIlNvGvYvIvQvKcIcKvSvGvEvEdDnFqElSrLcArSlQvFhSgDrCdSpScAsKvAvRsGrDiLpGgAmFdSgRpGpQpMdQfKdPsFvErDrAnSqFrArLdRdTaGqEdMwSgGrPwVtFdTgDsSrGgItHmIiImLhRiThEd
KLPPGWEKAMSRSSGRVYYFNHITNASQWERPSEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
3TCZ_2_k12
2
-6.3
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679
P0DTC2
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
DdPlMlVvTvLvSlSvIlLvEvSvIlIlNvDvMlRvDpLdPpNpTqYpPvFqHaTdPwVdNpAcKvVvVvKvDcYlYvKlIfIdTpRqPtMhDgLsQvTnLlRnEvNcVsRvKvRsLpYdPlSaRlElEvFsRlEvHrLlEvLsIlVlKvNsScAcTrYpNvGnPcKpHdSvLnTnQvIsSsQvSvMsLsDvLsCsDvEvKsLcKvEvKcEvDvKvLrAvRvLsEsKcAvIsNpPvLlLvDvDpDpDlQlVvAvFlSlFvIvLvDlNcIcVcTpQvKpMlMvApVqPpDpSlWvPvFqHaHdPwVdNrKcKnFvVvPrDc...
DPMVTLSSILESIINDMRDLPNTYPFHTPVNAKVVKDYYKIITRPMDLQTLRENVRKRLYPSREEFREHLELIVKNSATYNGPKHSLTQISQSMLDLCDEKLKEKEDKLARLEKAINPLLDDDDQVAFSFILDNIVTQKMMAVPDSWPFHHPVNKKFVPDYYKVIVNPMDLETIRKNISKHKYQSRESFLDDVNLILANSVKYNGPESQYTKTAQEIVNVCYQTLTEYDEHLTQLEKDICTAKEAAL
7T2I_3_k12
0
-2.5
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8200
P24524
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3P8A_1_k12
0
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753
P84751
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7QU2_2_k12
0
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s157
Q71U34
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CCN1CNc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
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6FNX_1_k12
1
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124886
P00390
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1GRA_1_k12
2
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4858
P23292
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CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
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3GEY_1_k12
1
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753
S8AKE6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AKYTGKCTKSKNECKYKNDAGKDTFIKCPKFDNKKCTKDNNKCTVDTYNNAVDCD
6HAH_1_k12
0
-2.9
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174
A0A0H3KNE7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SIPGRRELLRKFQVDVKLDPATAHPSLLLTADLRSVQDGEDVPNNPERFDTWPCILGLQSFSSGRHYWEVLVGEGAEWGLGVCQDTLPRKGETTPSPENGVWALWLLKGNEYMVLASPSVPLLQLESPRCIGIFLDYEAGEISFYNVTDGSYIYTFNQLFSGLLRPYFFICDATPLILPPT
8PD6_1_k12
0
-2.1
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P00491
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A0A2U7QU15
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1I80_2_k12
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448923
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9J9C_1_k12
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125132
P51580
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OCC(CO)(CO)NCCCNC(CO)(CO)CO
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2H11_2_k12
0
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s3
Q9UIF8
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7LWG_2_k12
1
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s1030
O52792
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3RQO_3_k12
1
-8.8
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4369116
P11387
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH2][C@H1][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H][NH0][Ring1][=C][H]
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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8FGU_4_k12
2
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s632
P04117
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3WV8_1_k12
1
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s609
P9WGV3
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][Branch1][CH2][SH0][CH2][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][O][OH0][H]
CCSC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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LTPDVRNGIDFKIADLSLADFGRKELRIAEHEMPGLMSLRREYAEVQPLKGARISGSLHMTVQTAVLIETLTALGAEVRWASCNIFSTQDHAAAAVVVGPHGTPDEPKGVPVFAWKGETLEEYWWAAEQMLTWPDPDKPANMILDDGGDATMLVLRGMQYEKAGVVPPAEEDDPAEWKVFLNLLRTRFETDKDKWTKIAESVKGVTEETTTGVLRLYQFAAAGDLAFPAINVNDSVTKSKFDNKYGTRHSLIDGINRGTDALIGGKKVLICGYGDVGKGCAEAMKGQGARVSVTEIDPINALQAMMEGFDVVTVEEAIGD...
3DHY_1_k12
1
-9.1
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5462303
Q16769
[C@H1][Branch1][C][CH3][Branch1][Ring1][CH1][=OH0][CH0][=Branch1][C][=OH0][OH0][H]
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6L3N_2_k12
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44176364
Q04542
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3IL6_1_k12
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s682
Q52424
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6VOU_4_k12
2
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177
P02699
[CH1][=Branch1][C][=OH0][CH3]
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8A6C_5_k12
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753
P34205
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7QU1_3_k12
0
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444205
Q5U780
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4DW1_1_k12
0
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445395
Q02127
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6LP7_1_k12
1
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176
P06276
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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CGIVGAIAQRDVAEILLEGLRRLEYRGYDSAGLAVVDAEGHMTRLRRLGKVQMLAQAAEEHPLHGGTGIAHTRWATHGEPSEVNAHPHVSEHIVVVHNGIIENHEPLREELKARGYTFVSETDTEVIAHLVNWELKQGGTLREAVLRAIPQLRGAYGTVIMDSRHPDTLLAARSGSPLVIGLGMGENFIASDQLALLPVTRRFIFLEEGDIAEITRRSVNIFDKTGAEVKRQDIESNL
1XFG_2_k12
0
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445395
P29736
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2DU2_1_k12
1
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443658
A4J5U0
[CH2][Branch2][Ring1][P][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][Ring2][OH0][Ring1][Branch2][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][O][OH0][CH3][CH2][C@H1][Branch1][C][CH3][C@H1][Branch1][Ring1][OH0][CH3][C@H1][Branch1][C][CH3][C@@H1][Branch1][Ring...
CC=C(C)C=CC=C[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C
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1PPJ_3_k12
1
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444205
C8VK14
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1J89_1_k12
0
-3.3
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138818
P42556
[CH2][Branch1][Ring1][SH0][H][SH0][H]
SCS
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6O9V_2_k12
0
-1.1
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446845
P18946
[NH0][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][C@@][Branch1][C][CH3][Branch2][Ring1][Ring2][CH0][=CH1][CH1][=CH0][Branch1][#Branch2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][Ring1][=N][CH0][Ring2][Ring1][N][=OH0]
C[C@@]1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O
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MAPNIRKSHPLLKMINNSLIDLPAPSNISAWWNFGSLLAVCLMTQILTGLLLAMHYTADTSLAFSSVAHTCRNVQYGWLIRNLHANGASFFFICIFLHIGRGLYYGSYLYKETWNTGVILLLTLMATAFVGYVLPWGQMSFWGATVITNLFSAIPYIGHTLVEWAWGGFSVDNPTLTRFFALHFLLPFAIAGITIIHLTFLHESGSNNPLGISSDSDKIPFHPYYSFKDILGLTLMLTPFLTLALFSPNLLGDPENFTPANPLVTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAASVLILFLIPFLHKSKQRTMTFRP...
3L74_4_k12
1
-12.2
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s849
P02699
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH1][=CH1][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]
CCCC=CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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4BEY_3_k12
0
-4.1
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s748
P61432
[CH0][Branch2][Ring1][N][CH1][OH0][CH1][Branch1][#C][NH0][Branch1][C][H][CH2][CH2][NH0][CH1][=CH1][OH0][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][NH0][Ring1][S][H][=CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][FH0][CH1][=CH0][Branch1][C][IH0][CH1][=CH1][Ring1][Branch2][CH0][Branch1][C][F...
Fc1cc(I)ccc1Nc1c(C2NNC(NCCN3C=COC=C3)O2)ccc(F)c1F
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QKAKVGELKDDDFERISELGAGNGGVVTKVQHRPSGLIMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKEAKRIPEEILGKVSIAVLRGLAYLREKHQIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMVGTRSYMAPERLQGTHYSVQSDIWSMGLSLVELAVGRYPIPPPDAKELEAIFGRPVVDRPAMAIFELLDYIVNEPPPKLPNGVFTPDFQEFVNKCLIKNPAERADLKMLTNHTFIKRSEVEEVDFAGWLCKTLRLNQPG
1S9I_1_k12
1
-10.8
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s718
P00327
[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][=C...
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)N=CNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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DWPVYHRIDGPIVMIGFGSIGRGTLPLIERHFAFDRSKLVVIDPSDEARKLAEARGVRFIQQAVTRDNYRELLVPLLTAGPGQGFCVNLSVDTSSLDIMELARENGALYIDTVVEPWLGFYFDPDLKPEARSNYALRETVLAARRNKPGGTTAVSCCGANPGMVSWFVKQALVNLAADLGVTGEEPTTREEWARLAMDLGVKGIHIAERDTQRASFPKPFDVFVNTWSVEGFVSEGLQPAELGWGTFERWMPDNARGHDSGCGAGIYLLQPGANTRVRSWTPTAMAQYGFLVTHNESISIADFLTVRDAAGQAVYRPTCH...
4TVB_4_k12
1
-12.4
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174
P67963
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SNIHDVVIIGSGPAAHTAAIYLGRSSLKPVMYEGFMAGGVAAGGQLTTTTIIENFPGFPNGIDGNELMMNMRTQSEKYGTTIITETIDHVDFSTQPFKLFTEEGKEVLTKSVIIATGATAKRMHVPGEDKYWQNGVSACAICDGAVPIFRNKVLMVVGGGDAAMEEALHLTKYGSKVIILHRRDAFRASKTMQERVLNHPKIEVIWNSELVELEGDGDLLNGAKIHNLVSGEYKVVPVAGLFYAIGHSPNSKFLGGQVKTADDGYILTEGPKTSVDGVFACGDVCDRVYRQAIVAAGSGCMAALSCEKWLQTH
4CCQ_1_k12
0
-2.7
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s386
Q07889
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][SH0][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
CSC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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5H5D_1_k12
1
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284
Q5L1E2
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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4NAS_2_k12
0
-1.9
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679
Q06210
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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GVPTYGAIILDETLENVLLVQGYLAKSGWGFPKGKVNKEEAPHDCAAREVFEETGFDIKDYICKDDYIELRINDQLARLYIIPGIPKDTKFNPKTRREIRNIEWFSIEKLPCHRNDMTPKSKLGLAPNKFFMAIPFIRPLRDWLSRRFG
5QPA_4_k12
0
-2
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1567
Q90922
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
HdSeVaAeVeIeGeAePqFaSdQqGlQaKdRdKpGfVfEsHcGqPsAvAlIlRvEvAlGpLqMvKvRlLqSvSvLlGvCyHhLyKdDyFpGdDyLdSdFfTdPaVdPpKpDqDdLqYdNvNnLfIaVtNsPqRqSsVlGlLrAsNlQcEvLlAlEcVvVlSlRvAcVvSvDvGpYhSqCyVeTyLeGdGdDaHqSlLsAvIlGnTnIvSqGsHvAcRvHvCqPlDlLeCaVeVeWeVeDaAqHeApDlIpNdTaPcLvTpTdSpShGsNrLnHsGsQhPnVvSvFlLqLaRvEvLnQvDvKvVhPdQdLtPhGsFnSpWv...
HSVAVIGAPFSQGQKRKGVEHGPAAIREAGLMKRLSSLGCHLKDFGDLSFTPVPKDDLYNNLIVNPRSVGLANQELAEVVSRAVSDGYSCVTLGGDHSLAIGTISGHARHCPDLCVVWVDAHADINTPLTTSSGNLHGQPVSFLLRELQDKVPQLPGFSWIKPCISSASIVYIGLRDVDPPEHFILKNYDIQYFSMRDIDRLGIQKVMERTFDLLIGKRQRPIHLSFDIDAFDPTLAPATGTPVVGGLTYREGMYIAEEIHNTGLLSALDLVEVNPQLATSEEEAKTTANLAVDVIASSFGQTREG
4IE3_2_k12
0
-2.6
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSlEvDcMqLaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNsFiLwViQgArGpNnVdQtLwRgVfIpGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIqDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7GIB_1_k12
0
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P24941
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311
Q9X278
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8076
Q82509
[CH2][Branch1][Ring2][OH0][CH2][CH3][CH2][OH0][H]
CCOCCO
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6PRU_3_k12
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s27
O43613
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8CFD_1_k12
1
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s961
Q5R651
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CCNC(O)N[C@@H]1C=C(C)ON1
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5QQD_2_k12
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s2
Q8IU26
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OCCN1CCN(CCS(O)(O)O)CC1
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5VZX_2_k12
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64960
O75469
[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
EdSaAeCdTeLpQdSdEaTdHfPaPkLaTkWaQwKeCwSdSpGvGfTaCiTaQiQaTiGwSgVkVaIfDaAqNlWvRfWfTkHaAfTrNvSdSsThNgCqYaDdGqNaTaWgSdScTvLcCpPvDdNfEqTsCvAlKvNgCiChLtDyGhAdApYcAcSqTqYfGvVwThTdSdGyNfSkLiSkIgDfFaVwThQdSdAvQhKiNdVgGkAtRkLmYfLiMpArSyDlTqTwYgQdEwFdTqLaLeGqNkEkFkSkFwDkVkDqVqSlQlLfPdCaGqLkNwGwAfLkYkFwVwSqMwDhAgDfGqGqVcSvKpYaPvTs...
ESACTLQSETHPPLTWQKCSSGGTCTQQTGSVVIDANWRWTHATNSSTNCYDGNTWSSTLCPDNETCAKNCCLDGAAYASTYGVTTSGNSLSIDFVTQSAQKNVGARLYLMASDTTYQEFTLLGNEFSFDVDVSQLPCGLNGALYFVSMDADGGVSKYPTNTAGAKYGTGYCDSQCPRDLKFINGQANVEGWEPSSNNANTGIGGHGSCCSQMDIWEANSISEALTPHPCTTVGQEICEGDGCGGTYSDNRYGGTCDPDGCDWNPYRLGNTSFYGPGSSFTLDTTKKLTVVTQFETSGAINRYYVQNGVTFQQPNAELGS...
4UWT_1_k12
0
-4
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176
Q9X0D0
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWK...
3HSP_4_k12
0
-3
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s163
Q8NB78
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C...
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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KYRKCEKAGCTATCPVCFASASERCAKNGYTSRWYHLSCGEHFCNECFDHYYRSHKDGYDKYTTWKKIWTSNGKTEPSPKAFMADQQLPYWVQCTKPECRKWRQLTKEIQLTPQIAKTYRCGMKPNTKPETSDHCSLPEDLRVLEVSNHWWYSMLILPPLLKDSVAAPLLSAYYPDCVGMSPSCTSTVHVPGMNRYFQPFYQPNECGKALCVRPDVMELDELYEFPEYSRDPTMYLALRNLILALWYTNCKEALTPQKCIPHIIVRGLVRIRCVQEVERILYFMTRKGLINTGVLSVGADQYLLPKDYHNKSVIIIGAGP...
4FWE_2_k12
1
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s697
B8NJH3
[CH3][CH0][=CH0][Branch2][Ring1][C][OH0][CH2][CH2][CH2][CH1][OH0][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch1][CH0][Branch1][C][CH3][=CH1][CH0][Branch2][Ring1][=Branch1][CH1][NH0][Branch1][C][H][OH0][CH1][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][NH0][Ring1][#Branch2][H][=CH1][Ri...
CC1=CC(CCCOc2c(C)cc(C3NOC(C(F)(F)F)N3)cc2C)ON1
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NPVERYVDEVLNEVLVVPNINQSHPTTSNAAPVLDAAETGHTNKIQPEDTIETRYVQSSQTLDEMSVESFLGRSGCIHESVLDIVDNYNDQSFTKWNINLQEMAQIRRKFEMFTYARFDSEITMVPSVAAKDGHIGHIVMQYMYVPPGAPIPTTRDDYAWQSGTNASVFWQHGQPFPRFSLPFLSIASAYYMFYDGYDGDTYKSRYGTVVTNDMGTLCSRIVTSEQLHKVKVVTRIYHKAKHTKAWCPRPPRAVQYSHTHTTNYKLSSEVHNDVAIRPRTNLTTVGLPVYVTPGSGQFMTTDDMQSPCALPWYHPTKEIF...
1NCR_1_k12
1
-10.7
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s726
P31947
[C@H1][Branch2][Ring1][Ring1][CH0][Branch1][#C][NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][=OH0][Branch2][Ring1][C][CH2][CH2][CH2][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][H]
C[C@@H](NC(=O)[C@@H](CCC[C@@H](N)C(=O)O)NC(=O)O)C(=O)O
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SNAAVAEVVRVQLDVKFDFDKSKVKENSYADIKNLADFMKQYPSTSTTVEGHTDSVGTDAYNQKLSERRANAVRDVLVNEYGVEGGRVNAVGYGESRPVADNATAEGRAINRRVEAEVEAEAK
5U1H_1_k12
2
-5.5
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71082
691948
[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]
NCCC[C@@H](N)C(=O)O
PdTaHfDqVeVeGeVeGaFdGePqAqNvLlSlLlAlVqAlLqEvEpSdPpAdAdLgTgSyAaFyFeEhRqRaApSdIhSdWdHlQpGlMqLlLdPdAqAaKkMaQlVdSfFqLcKlDhLsAaTcFvRpNpPvAdSdRcFlSgFvVcSvFvLcHvEvRvGvRcLnVvRvFvAvNvNvHpDdFrFiPgTgRpRvEvFvHsDvYsLsEvWvAsEqSvKvLrApHdEdVyShYyDsSkEhVfTqAaIkRaPfGdPdGdRfPlVgDqSkViLwVtDwViSdThPpEvAgTiRdTiVhEiAyRrNaIyVeIySeThGaLwVaPfRd...
PTHDVVGVGFGPANLSLAVALEESPAALTSAFFERRASISWHQGMLLPAAKMQVSFLKDLATFRNPASRFSFVSFLHERGRLVRFANNHDFFPTRREFHDYLEWAESKLAHEVSYDSEVTAIRPGPGRPVDSVLVDVSTPEATRTVEARNIVISTGLVPRMPAGVQSDEFVWHSSRFLDHFRDRDPRSLRRVAVAGGGQSAAEIVRFLHDNRPDTVVHAIMPSYGYVVADNTPFANQIFDPAAVDDYFDGSKQAKDAFWRYHRNTNYSVVDDEVIRDLYRRGYDDEVAGAPRLNFVNLAHVVGAKRIADDTRVTVYSMAR...
4TLX_3_k12
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