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
447053
D3ZE55
[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
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6VG1_4_k12
0
-3.1
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176
Q01781
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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8AX7_1_k12
0
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679
P06276
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6R6W_3_k12
0
-2.8
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s748
Q2RBR1
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4YTZ_1_k12
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753
P30140
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6HTO_1_k12
0
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311
Q76LL8
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5NFR_1_k12
2
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174
Q4WZB3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8QD8_1_k12
0
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8200
P25526
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5M11_3_k12
0
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444205
P48026
[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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2JGL_1_k12
0
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s319
Q6P988
[CH0][Branch1][P][NH0][Branch1][C][H][CH2][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][Ring1][#Branch1][=CH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][OH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring2][Ring1][=Branch1]
Nc1ccc(NCC2=CNCC=C2)c(C(=O)O)c1
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7B8N_3_k12
1
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s797
G5EBR3
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CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)C[C@@H](C(=O)O1)[C@]34O)O2
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SDSKILAHLFTSGYDFRVRPPTDNGGPVVVSVNMLLRTISKIDVVNMEYSAQLTLRESWIDKRLSYGVKGDGQPDFVILTVGHQIWMPDTFFPNEKQAYKHTIDKPNVLIRIHNDGTVLYSVRISLVLSCPMYLQYYPMDVQQCSIDLASYAYTTKDIEYLWKEHSPLQLKVGLSSSLPSFQLTNTSTTYCTSVTNTGIYSCLRTTIQLKREFSFYLLQLYIPSCMLVIVSWVSFWFDRTAIPARVTLGVTTLLTMTAQSAGINSQLPPVSYIKAIDVWIGACMTFIFCALLEFALVNHIANAGTTEWNDISKRVDLISR...
3RI5_2_k12
1
-10.1
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8076
P0C956
[CH2][Branch1][Ring2][CH2][OH0][H][OH0][CH2][CH3]
CCOCCO
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3MCQ_2_k12
0
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4369116
P02766
[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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3NLT_4_k12
1
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753
P13922
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7F3Y_4_k12
0
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5288834
Q49117
[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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8DAM_1_k12
0
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46881073
A0A0H3JU78
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COc1ccc(CO)c2c1Nc1c(cccc1C(=O)O)N2
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GSHMTDLAGPTITPNLQLVYVSNVERSTDFYRFIFKKEPVFVTPRYVAFPSSGDALFAIWSGGEEPVAEIPRFSEIGIMLPTGEDVDKLFNEWTKQKSHQIIVIKEPYTDVFGRTFLISDPDGHIIRVCPLDGSHMTDLAGPTITPNLQLVYVSNVERSTDFYRFIFKKEPVFVTPRYVAFPSSGDALFAIWSGGEEPVAEIPRFSEIGIMLPTGEDVDKLFNEWTKQKSHQIIVIKEPYTDVFGRTFLISDPDGHIIRVCPLD
3SK2_1_k12
1
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753
P0DP35
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2GET_2_k12
0
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8200
P0A9B5
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6ENG_1_k12
0
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s1001
644145
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6TON_2_k12
1
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73437617
O28020
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C[C@H](O)COCC(COC[C@H](C)O)(COC[C@H](C)O)COC[C@@H](C)O
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4O9E_3_k12
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15600
P02945
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
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5B6V_3_k12
0
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5289553
Q01525
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH3]
CC[C@@H](N)CCC(=O)O
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1OHW_1_k12
2
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753
Q9H244
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5OCC_2_k12
0
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8914
P20917
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][OH0][H]
CCCCCCCCCO
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753
Q6P988
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4EZ8_2_k12
0
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753
P0C6U8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8R7M_1_k12
0
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s575
P02945
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1L9J_2_k12
1
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86340285
P0DI07
[CH0][Branch1][S][CH2][C@@H1][SH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Ring1][#Branch1][=OH0][=CH1][CH1][=CH0][Branch1][P][OH0][CH2][CH2][NH0][Branch1][C][CH3][CH1][CH1][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H][CH1][=CH1][Ring2][Ring1][O]
CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)C1C=CC=CN1
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6ONJ_1_k12
1
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B3EWQ9
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s398
P11838
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1VTK_1_k12
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P18670
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6WAB_1_k12
0
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2093
P78563
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CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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7O8G_3_k12
1
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753
Q59723
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2Y4S_1_k12
0
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176
P00698
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4OWB_1_k12
0
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s515
Q6P9V9
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COc1cc2c(cc1OS(N)(O)O)CCN(Cc1cc(Br)c(OC)c(OC)c1)C2
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6HX8_1_k12
1
-10.1
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174
Q16873
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3BF4_1_k12
0
-3
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s931
P00396
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5Z84_2_k12
2
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s663
Q9K7A0
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N.OC[C@H]1CC[C@H](O)[C@@H](O)C1
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1A47_1_k12
2
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174
P45481
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5KTW_1_k12
0
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Q4L4Y7
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3NT6_1_k12
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s129
P06276
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6E0N_2_k12
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176
P00557
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4QNS_2_k12
0
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s514
Q81EJ6
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3IKH_2_k12
1
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2093
P02945
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2ZFE_6_k12
1
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90655273
P01008
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OS(O)(O)CCN1CCOCC1
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8SSP_2_k12
0
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s426
P11309
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1LW5_1_k12
2
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79025
Q7BQ98
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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1QNU_1_k12
2
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445395
Q6P988
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6S32_2_k12
1
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444205
O07427
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3WCV_1_k12
0
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6503
Q16539
[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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6OTI_1_k12
0
-4
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s620
P56373
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5SVP_3_k12
2
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64960
P04850
[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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1UYX_1_k12
2
-5.1
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753
P41262
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TKLTKAEKDAVANSWAALKQDWKTIGADFFVKLFETYPNIKAYFKSFDNMDMSEIKQSPKLRAHSINFCHGLNSFIQSLDEPDVLVILVQKLTVNHFRRKIAVDRFQEAFALYVSYAQDHAKFDDFTAAAWTKTLKVVADVIGGHMQTLQTKLTKAEKDAVANSWAALKQDWKTIGADFFVKLFETYPNIKAYFKSFDNMDMSEIKQSPKLRAHSINFCHGLNSFIQSLDEPDVLVILVQKLTVNHFRRKIAVDRFQEAFALYVSYAQDHAKFDDFTAAAWTKTLKVVADVIGGHMQTLQK
8OUP_1_k12
0
-3.6
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985
P10632
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC(=O)O
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2VN0_1_k12
2
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174
Q48806
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4KDP_1_k12
0
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6503
Q3Z3L4
[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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6XEF_2_k12
0
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s572
P56817
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EMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVM...
4AZY_1_k12
1
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439357
P80025
[C@@H1][Branch1][Ring1][OH0][H][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]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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4FRL_1_k12
0
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753
P14779
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4HGG_1_k12
0
-2.9
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s58
B0JYW5
[C@H1][Branch2][Ring1][#C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@H1][Branch1][Branch2][OH0][CH0][=Branch1][C][=OH0][CH2][CH3][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][O][OH0][P@][=Branch1][C][=OH0][Branch1][C]...
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CRNRFVKKNGQCNVEFTNMDDKPQRYIADMFTTCVDIRWRYMLLLFSLAFLVSWLLFGLIFWLIALIHGDLENPGGDDTFKPCVLQVNGFVAAFLFSIETQTTIGYGFRCVTEECPLAVFMVVVQSIVGCIIDSFMIGAIMAKMAAPKKRAQTLLFSHNAVVAMRDGKLCLMWRVGNLRKSHIVEAHVRAQLIKPRITEEGEYIPLDQIDIDVGFDKGLDRIFLVSPITILHEINEDSPLFGISRQDLETDDFEIVVILEGMVEATAMTTQARSSYLASEILWGHRFEPVLFEEKNQYKVDYSHFHKTYEVPSTPRCSAK...
3SPG_1_k12
2
-5.2
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s104
P52699
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][O][CH2][C@@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][#C][C@@H1][Branch1][#Branch2][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH1][CH0][Branch1][C]...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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4U9S_1_k12
2
-6
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867
Q9H2K2
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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6B58_5_k12
0
-4.4
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s427
P84751
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6C5J_3_k12
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445184
P05164
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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7LF5_5_k12
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Q2G0X7
[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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GSHMTYPTNLEIIGGQGGSSFSFTGENNGASLEKIWVWVGGWQIKAVRAWLSDGRDETFGVPSGSHQEYVFTPGECFTSLSLWGNGAGTRLGAIKFKTNKGGEFFAHMTSWGLKTEYPMDVGSGYCLGIVGRGGSDIDCMGFMFLNAVQSTVLTNVNYPTINQLIPKVATEEIKSVSFENKTSVKQEQKVETSKKVIKTSSWSMTKSFSSTFSVEVSAGIPEIAEVSTGFSISFGVESTHSLEQTDEKNETLTTTVEVPPKKKVDVHITIGRASFDLPYTGTVKITCKNGSVLQYETKGQYKGVAYTDIKVNTVEKDL
4ZNR_7_k12
0
-3.4
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s1110
P11838
[NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH0][Branch1][N][C@H1][NH0][Branch1][C][H][CH1][=CH1][NH0][Ring1][=Branch1][CH3][SH0][CH1][Ring1][=C][NH0][Branch1][C][H][H]
CC1=C([C@H]2NC=CN2C)SC(N)N1
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y3X_2_k12
0
-4.3
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s461
P23222
[CH2][C@H1][Branch2][Ring1][=N][OH0][CH0][=CH0][Branch1][Branch2][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][Ring1][S][H][CH2][C@@H1][NH0][Ring2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][C@@H1][Branch2][Ring1][C][NH0][Branch1][C][H][CH0][=Branch...
CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC3=C(c4cccs4)Nc4ccccc4N3)CN2C1=O
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MASMKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVSTRGVAKAVDFIPVESLETTMR
5VP9_1_k12
1
-11.2
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P0CD76
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7OFF_2_k12
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753
P03367
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8FUI_4_k12
0
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445528
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6QXA_2_k12
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4XD1_2_k12
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3RC1_3_k12
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s627
Q13526
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6NNC_2_k12
1
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s836
Q3Z3H6
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7T5Y_2_k12
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82313
P00338
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4D6H_4_k12
2
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280
P00778
[CH0][=Branch1][C][=OH0][=OH0]
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7C6T_2_k12
0
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445184
P03089
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4CXV_2_k12
0
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174
P0C0Y9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3NKQ_2_k12
0
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4736843
A8E1U5
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch2][NH0][Branch1][C][H][CH2][SH0][Ring1][Branch2]
Nc1ccc2c(c1)SCN2
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6QOQ_1_k12
2
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446996
P23141
[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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TGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFG
1IW6_3_k12
0
-2.6
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97725
P06608
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1JSL_1_k12
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445395
Q02899
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1OYB_1_k12
1
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176
P71615
[CH0][Branch1][C][OH1][Branch1][C][CH3][=OH0]
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5O2Z_1_k12
0
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s987
P0DUD9
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][SH0][CH0][Branch2][Ring1][Ring1][CH0][=CH1][CH1][=CH0][CH0][=Branch1][Branch2][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H][NH0][Ring1][O][H][=CH0][Ring2][Ring1][Branch1][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch1]
Cc1cccc(C2=C(C3=CC=C4NC=CC=C4N3)SC(N)N2)c1
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5T6I_1_k12
1
-9.9
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8200
Q7VJB9
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
CdLaAfVqPkGwKfVfIaEaVdNdGqPqVwAtVwVtDhFrGpGnVdKtRdEiVaRgLaDpLqMpPrDvTdKdPgGgDwWiVfItVgHdTpGrFhAtIhEdKtLdDdEpKvKvAnMvEvIsLvEvAvWvAvEvVvEvKvAvMvEvGpFdLdAfVqPkGwKfVfIdEdVdNdGdPqVwAtVfViDdFrGpGnVdKtRdEiVaRgLcDpLvMpPpDvTdKdGsDdWiVfIgVdHdTpGrFyAtIdEgLaDdEpKvKgAnMvEvIvLvEvAvWvAvEvVvEvKvAvMvEvGpFd
CLAVPGKVIEVNGPVAVVDFGGVKREVRLDLMPDTKPGDWVIVHTGFAIEKLDEKKAMEILEAWAEVEKAMEGFLAVPGKVIEVNGPVAVVDFGGVKREVRLDLMPDTKGDWVIVHTGFAIELDEKKAMEILEAWAEVEKAMEGF
2Z1C_2_k12
0
-3.9
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62551
Q2G506
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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2Y31_2_k12
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P31224
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8DIR_2_k12
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444205
P23141
[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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SSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERN...
2DQZ_4_k12
2
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8117
Q43725
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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AAPFDKSKNVAQSIDQLIGQTPALYLNKLNNTKAKVVLKMECENPMASVKDRLGFAIYDKAEKEGKLIPGKSIVVESSSGNTGVSLAHLGAIRGYKVIITMPESMSLERRCLLRIFGAEVILTPAALGMKGAVAMAKKIVAANPNAVLADQFATKYNALIHEETTGPEIWEQTNHNVDCFIAGVGTGGTLTGVARALKKMGSHARIVAVEPTESPVLSGGKPGPHKIQGIGPGFVPDVLDRSLIDEVLCVAGDDAIETALKLTRSDGVFCGFSGGANVYAALKIAERPEMEGKTIVTVIPSFGERYLSTTLYRSVRDEV
3T4P_1_k12
0
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s827
P54355
[ClH0][CH1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][CH3][H][CH0][=CH0][Branch2][Ring1][Branch1][NH0][Branch1][=N][CH2][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1][CH2][NH0][Ring1][=N][H][NH0][Ring2][Ring1][=Branch1][H]
CNC1NC(Cl)NC2=C1NCN2Cc1cccc(Cl)c1
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GTSKLKYVLQDARFFLIKSNNHENVSLAKAKGVWSTLPVNEKKLNLAFRSARSVILIFSVRESGKFQGFARLSSESHHGGSPIHWVLPAGMSAKMLGGVFKIDWICRRELPFTKSAHLTNPWNEHKPVKIGRDGQEIELECGTQLCLLFPPDESIDLYQVIHKM
8Q4M_1_k12
2
-6.7
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDcMqLqNpPhNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQgArGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GD0_1_k12
0
-1.7
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445184
Q9Y365
[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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TATYSGNPFVGVTPWANAYYASEVSSLAIPSLTGAMATAAAAVAKVPSFMWLDTLDKTPLMEQTLADIRTANKNGGNYAGQFVVYDLPDRDCAALASNGEYSIADGGVAKYKNYIDTIRQIVVEYSDIRTLLVIEPASLANLVTNLGTPKCANAQSAYLECINYAVTQLNLPNVAMYLDAGHAGWLGWPANQDPAAQLFANVYKNASSPRALRGLATNVANYNGWNITSPPSYTQGNAVYNEKLYIHAIGPLLANHGWSNAFFITDQGRSGKQPTGQQQWGDWCNVIGTGFGIRPSANTGDSLLDSFVWVKPGGECDGTS...
1HGY_4_k12
0
-3.5
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174
Q5RBV0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GSELPQMVQQLNSPDQQELQSALRKLQQIAMGGNEQIQAVIDAGALPALVQLLSSPNEQILASALGALANIASGGNEQIQAVIDAGALPALVQLLSSPNEQILQFALIALANIASGGNEQIQAVIDAGALPALVQLLSSPNEQILQEALWALSNIASGGNEQIQAVIDAGALPALVQLLSSPNEQILQEALWALSNIASGGNEQIQAVIDAGALPALVQLLSSPNEQILQEALWALSNIASGGNEQKQAVKEAGALEKLEQLQSHENEKIQKEAQEALEKLQSHGSGGSGKRKRKAKITW
6S9M_1_k12
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444205
Q8I5R7
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8900
P02945
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH3]
CCCCCCC
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92249
P56817
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][=CH0][Branch1][=N][CH0][Branch1][C][CH3][=CH1][CH0][=Branch1][C][=OH0][OH0][Ring1][Branch2][CH1][=CH1][Ring1][#C]
Cc1cc(=O)oc2cc(N)ccc12
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LVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQNCESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGFNLANTARCWTYLTGVILGKTLSSEIPD...
4QA6_3_k12
2
-6.6
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176
P0DPS7
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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AVKYYTLEEIQKHNNSKSTWLILHHKVYDLTKFLEEHPGGEEVLREQAGGDATENFEDVGHSTDARELSKTFIIGELHPDDRSKIAK
3X33_1_k12
0
-2.8
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753
Q6P988
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdLwRfLwHdLfLfLpNpTqSqVqTfCfNfDqGsSgPtAfGtYkYtLkKdEaSqRpGpSaRqReWeLeLeFeLeEeGdGdWaYaCaFqNdRdEvNvCvDvSvRcYcDvTpMvRvRqLlMrShScRpDpWpPdRrThRdTaGfTfGfIcLgSaSlQdPcEvElNfPvYfWpWnNrAhNiMyVmFyIgPrYrCrSqSrDqVlWlSfGfAcSaSgKdSdEpKvNaEnYtAaFrMrGsAvLvIvIvQvEsVrVlRvEvLcLcGvRvGcLnSlGrAhKqVeLyLeLyAeGySfSaAsGrGlTlGnVqLlLfNhVqDqRvVsAqEv...
DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHP...
7BMB_3_k12
0
-3.7
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