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
6503
Q79PF4
[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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GTENLYFQSMMTANPTSIHQRLDRRLSGFSLEQPFYTSPEVYALDLQHIFYKQWLYAVPVCQLAKAGSYTTLRVGAYEVVIVRSRDGEVRAFHNSCRHRGSLICKARQGQVAKLVCPYHQWTYELDGKLIWANDMGPDFDASKYGLKPVNLRNLDGLIYICLSDTPPDFQTFAQLARPYLEVHDLKDAKVAFTSTIIEKGNWKLVWENNRECYHCSSNHPALCRSFPLDPEVAGVQADGGVSKKLQAHFDRCEAAGTPAQFVLAGDGQYRLARMPLQEKALSYTMDGKAAVSRHLGRVAPPDAGTLLMFHYPSTWNHFLP...
4QUR_1_k12
0
-3.6
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753
Q02127
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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9IYG_2_k12
0
-3.6
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174
P58773
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2VAC_1_k12
0
-2.8
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174
P00760
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdMvSvVdKdKdPdKdRdDdDqSpKcDlLlAvLlClSvMvIlLlTvEvMcEvTpHdEpDlAlWvPvFaLaLdPwVdNdLvKvLpVdPpGpYcKpKvVqIlKpKdPtMaDgFsSvTvIlRvEvKcLsSvSpGvQvYdPpNgLnEvTvFsAvLvDrVvRvLsVnFlDvNsCqEcTsFpNdEdDcDpSdDsIsGnRvAsGsHvNvMsRvKvYvFsEvKvKvWvTvDvTvFpKd
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFK
5PBY_1_k12
0
-2.8
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174
P42212
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GIQGLAKLIADVAPSAIRENDIKSYFGRKVAIDASMSIYQFLIAVRQGGDVLQNEEGETTSHLMGMFYRTIRMMENGIKPVYVFDGKPPQLKSGELAKRSERRAEAEKQLQQAQAAGAEQEVEKFTKRLVKVTKQHNDECKHLLSLMGIPYLDAPSEAEASCAALVKAGKVYAAATEDMDCLTFGSPVLMRHLTASEAKKLPIQEFHLSRILQELGLNQEQFVDLCILLGSNYCESIRGIGPKRAVDLIQKHKSIEEIVRRLDPNKYPVPENWLHKEAHQLFLEPEVLDPESVELKWSEPNEEELIKFMCGEKQFSEERI...
5K97_1_k12
0
-2.6
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s59
O60704
[C@@H1][Branch2][Ring1][Ring1][CH2][SH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][OH0][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@H...
NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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TPIFAPGENCSPAWGAAPAAYDAADTHLRILGKPVMERWETPYMHALAAAASSKGGRVLEVGFGMAIAASKVQEAPIDEHWIIECNDGVFQRLRDWAPRQTHKVIPLKGLWEDVAPTLPDGHFDGILYDTYPLSEETWHTHQFNFIKNHAFRLLKPGGVLTYCNLTSWGELMKSKYSDITIMFEETQVPALLEAGFRRENIRTEVMALVPPADCRYYAFPQMITPLVTKG
3ORH_1_k12
1
-10.7
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753
P31947
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWTAGSIPGRRS
7NYG_2_k12
0
-2.9
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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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4Y3X_1_k12
0
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s739
Q58752
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4REK_1_k12
1
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174
P0ADB3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHKSFITGFTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTSGTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSLGKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHKSFITGFTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTSGTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL
4R6P_3_k12
0
-2.7
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174
P24397
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8CVF_1_k12
0
-2.4
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753
E1V7W0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4Q6N_2_k12
0
-2.9
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446995
P05414
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1AL7_2_k12
1
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444434
Q498M4
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[NH3+]C[C@H]1CC[C@@H](C(=O)O)CC1
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5V3C_2_k12
2
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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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4C6S_1_k12
0
-3.5
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s657
P18825
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CCCCCCCCC=CCCCCCCC(=O)OC[C@@H](O)CO
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MAFASLIERQRIRLLLALLFGACGTLAFSPYDVWPAAIISLMGLQALTFNRRPLQSAAIGFCWGFGLFGSGINWVYVSIATFGGMPGPVNIFLVVLLAAYLSLYTGLFAGVLSRLWPKTTWLRVAIAAPALWQVTEFLRGWVLTGFPWLQFGYSQIDGPLKGLAPIMGVEAINFLLMMVSGLLALALVKRNWRPLVVAVVLFALPFPLRYIQWFTPQPEKTIQVSMVQGDIPQWDEGQLLNTLKIYYNATAPLMGKSSLIIWPESAITDLEINQQPFLKALDGELRDKGSSLVTGIVDARLNKQNRYDTYNTIITLGKGA...
7ACI_1_k12
0
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s154
P06239
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)O[P@](N)(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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1QPC_2_k12
1
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107689
Q8DIF8
[C@@H1][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
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8UFY_3_k12
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3HSO_1_k12
2
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753
P02911
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6MLP_3_k12
0
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176
Q0A2Q7
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8JEA_1_k12
0
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8146
P18670
[CH2][Branch1][Branch1][CH2][OH0][CH2][CH3][OH0][CH2][CH2][OH0][H]
CCOCCOCCO
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4AKB_2_k12
0
-4.2
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356
Q7NDN8
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCC
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VSPPPPIADEPLTVNTGIYLIECYSLDDKAETFKVNAFLSLSWKDRRLAFDPVRSGVRVKTYEPEAIWIPEIRFVNVENARDADVVDISVSPDGTVQYLERFSARVLSPLDFRRYPFDSQTLHIYLIVRSVDTRNIVLAVDLEKVGKNDDVFLTGWDIESFTAVVKPANFALEDRLESKLDYQLRISRQYFSYIPNIILPMLFILFISWTAFWSTSYEANVTLVVSTLIAHIFFNILVETNLPKTPYMTYTGAIIFMIYLFYFVAVIEVTVQHYLKVESQPARAASITRASRIAFPVVFLLANIILAFLFFVSPPPPIAD...
4ILA_3_k12
0
-3.8
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445184
P01861
[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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4C55_7_k12
0
-3.2
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8117
P08120
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8TXN_1_k12
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s538
P15057
[N@+1][Branch1][C][CH3][CH1][Branch1][Ring2][CH2][OH0][H][C@H1][Ring1][#Branch1][CH2][Ring1][Branch2]
C[N@@+]12C[C@@H]1C2CO
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2X8P_1_k12
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444205
P23258
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4UT6_4_k12
0
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444655
P11838
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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3D04_2_k12
0
-2.9
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s94
P56740
[CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH0][Branch1][C][BrH0][CH0][=Branch1][C][=OH0][NH0][Ring2][Ring1][C][H]
NC1NC(=O)C(Br)=C(c2ccccc2)N1
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1RSI_1_k12
2
-5.2
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284
P60052
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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1OB9_1_k12
0
-2.2
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s202
P9WIL5
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COc1ccc2c(O)c(CC3=C4CC=CC=C4NN3)oc2c1CN1CCNCC1
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3UMW_1_k12
1
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8761
P0A4F8
[NH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
O=C(O)CN(CCO)CCO
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7K0B_6_k12
2
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447053
P03367
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4AQS_2_k12
0
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7792
P02699
[CH2][Branch1][Branch2][CH2][CH2][CH1][Branch1][C][CH3][CH3][CH1][Branch1][C][CH3][CH2][CH2][OH0][H]
CC(C)CCCC(C)CCO
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6PGS_5_k12
2
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s738
Q5REQ8
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C[C@@H]1CC(=O)Nc2cccc(C3=CC=C4C(=C(C5=CN(C)NC5)NN4C)C3)c2N1
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5I8G_4_k12
1
-10
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s810
P48499
[C@@H1][Branch1][#Branch1][NH0][Branch1][C][H][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H]
O=P(O)(O)OC[C@@H](O)NO
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7AZA_1_k12
2
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444205
C3LLP9
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6S5A_1_k12
0
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6999803
P02945
[CH2][Branch1][=Branch2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
CCCC(=O)OC[C@H](O)CO
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6ME6_2_k12
0
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s626
P06276
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
IdVeSeTeIeApSdHlScSvLvQlIqLlLvGlAqKvKvElGvFhKaTaReLyYeVySePpKvRpRvPvFvYvSvSvLdPpIsVhDdDhLyVhVyAdEpEaMpTlSpIlLqNdDeDpGdIaVyVaPdHdGdScFcVcAvYrLpGpIlEvAcIqEvKvAgKnAyRkFyFwGfNdRsRpFlLqKcWqEqTvTdFpEvLsQfDcKvAlLcEvGqAlGvIaPaRaVfEdVwVdEdPpEpDfAdKpPaDpEfLkYwFaVkRpIcEgGfSiEdLgErEcRpLpSdPvYiRtViEtRgFdIaPdGaVfYkLkYkVwHkFwFfYqSaPp...
IVSTIASHSSLQILLGAKKEGFKTRLYVSPKRRPFYSSLPIVDDLVVAEEMTSILNDDGIVVPHGSFVAYLGIEAIEKAKARFFGNRRFLKWETTFELQDKALEGAGIPRVEVVEPEDAKPDELYFVRIEGSELEERLSPYRVERFIPGVYLYVHFFYSPILERLELLGVDERVLIADGNARWPVKPLPYTIVGNRAIALRESLLPQLYDYGLAFVRTMRELEPPGVIGPFALHFAYDGSFKAIGIASRIDGGSNADHWYSELYWGERLSMGRRIARELRLAEEEDRLEEVVTIVSTIASHSSLQILLGAKKEGFKTRLY...
2PBZ_1_k12
1
-8.8
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996
P01314
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
Oc1ccccc1
GdIvVcEvQvCpCvTpSpIhCdSdLpYvQrLvEcNvYpCpNdFdVvNcQqHvLvCvGvSvHvLvVvEvAvLcYdLpVvCvGdEpRvGdFdFdYcTpPdKdAdFdVcNvQvHvLvCvGvSvHvLvVlEvAvLqYcLvVvCpGpEvRhGhFdFdYdTdPpKvAd
GIVEQCCTSICSLYQLENYCNFVNQHLCGSHLVEALYLVCGERGFFYTPKAFVNQHLCGSHLVEALYLVCGERGFFYTPKA
1WAV_1_k12
0
-4.9
[0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[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]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s724
Q60737
[NH0][Branch2][Branch2][O][CH0][Branch2][Branch2][=Branch1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH0][Branch2][#Branch1][=Branch1][CH0][Branch2][=Branch1][P][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][Branch2][Branch1][=C][CH0][Branch2][Branch1][=Branch2][NH0][Branch1][C][H][CH0][=CH1][CH1][=C...
Cc1ccc(C(=O)Nc2ccc(S(O)(O)O)c3cc(S(O)(O)O)cc(S(O)(O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(O)(O)O)c5cc(S(O)(O)O)cc(S(O)(O)O)c45)ccc3C)c2)c1
SdLvVvElLlGqKvMlIlLcQlEqTaGvKdNrPqVcKqSqYfGcAfYfGaCqNfCgGnVaLdGhRhGfKdPaKpDdAqTlDsRvClCrYvVvHlKvCvClYvKvKvLaTdNpCdNdPlKvKpDdRdYaSdYwDdWqKdNpKsTaIiVgCgGdEdEdNpPvCrLvKsQsLsCsEvCsDsKnAsVsAsInCsLnRnEvNpKvGvTvYrNdKvKvRgDrVdYhLvKnPpFdCgDhKhGhRdDdCdSdLcVvElLlGqKvMlIlLcQlEqTaGvKdNrPqVcKqSqYfGcAwYfGaCaNqCgGrVdLpGhRhGfKdPgKdDdAq...
SLVELGKMILQETGKNPVKSYGAYGCNCGVLGRGKPKDATDRCCYVHKCCYKKLTNCNPKKDRYSYDWKNKTIVCGEENPCLKQLCECDKAVAICLRENKGTYNKKRDVYLKPFCDKGRDCSLVELGKMILQETGKNPVKSYGAYGCNCGVLGRGKPKDATDRCCYVHKCCYKKLTNCNPKKDRYSYDWKNKTIVCGEENPCLKQLCECDKAVAICLRENKGTYNKKRDVYLKPFCDKGRDC
6CE2_2_k12
1
-13
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[0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0...
[0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0...
1243054
P02945
[OH0][=CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][H][CH2][CH0][=CH0][Branch1][C][ClH0][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][Branch2][CH0][=CH1][CH1][=CH0][Branch1][=N][NH0][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH3][CH1][=CH1][Ring1][N]
CS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1
SdDvScAvIvNvVvMvKvWvKvTvVvSvTvIvFvLvVvVvVvLvYvLvIvIvGvAvTvVvFvKcAvLvEpQvPvQvEvIvSvQvRvTvTvIvVvIvQvRvEvKvFpLcRvAvHcPvCvVpSvDsQvEvLvDvEvLvIvQvQvIvVvAvAvIcNlAqGpIdIdPpLdGpAvSdSpNdQdVdSdHcWcDpLpGvSnSvFvFvFvAlGvTcVqIlTvTlIlGcFlGsNsIhSdPdRdTdEpGvGsKvIvFvCsIvIvYsAnLvLvGsIvPvLvFvGvFvLlLlAvGvVlGlDvQvLvGvTvIvFlGvKvGvIvAvKvVvEvDv...
SDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAAINAGIIPLGASSNQVSHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFIKWVSQTKIRIISTIIFILFGCVLFVALPAVIFKHIEGWSALDAIYFVVITLTTIGFGDYVAGGSDIEYLDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAE
6W8F_2_k12
1
-9.9
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[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SRPASDPQVVEAARKEGRLIIYSATDQSSAQALLDDFRKLYPFIQIEYNDLGTQAIYDRFVSETAAGASSADLLWSSAMELQVKLASEGYALPYDSPEAKNWPANARLGNLAYSTTLEPAVVVYNKRFLKPEEVPTTREGLARLLQEPRMRGRVATWDPERSAVGFTILKADYDRFPAFQELARAFGKAQAALYSSTGAAFEKVISGEHYLAYGFFGSYALLRQRTVKDLGIAYLTDGTVAIQRVAFINKRAAHPNAAKLFLDYLLSLRGQNLMAYTALIFARRETVVGEATPQALYKAVGGKDKVYAIPVSTEILKNLD...
7F6N_1_k12
0
-3.8
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445318
P05979
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][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]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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5WBE_1_k12
0
-4.9
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s633
Q68T42
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Cc1ccc(C(=O)Nc2ccc(S(O)(O)O)c3cc(S(O)(O)O)cc(S(O)(O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(O)(O)O)c5cc(S(O)(O)O)cc(S(O)(O)O)c45)ccc3C)c2)c1
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SLFELGKMILQETGKNPAKSYGAYGCNCGVLGRGKPKDATDRCCYVHKCCYKKLTGCNPKKDRYSYSWKDKTIVCGENNSCLKELCECDKAVAICLRENLNTYNKKYRYYLKPLCKKADACSLFELGKMILQETGKNPAKSYGAYGCNCGVLGRGKPKDATDRCCYVHKCCYKKLTGCNPKKDRYSYSWKDKTIVCGENNSCLKELCECDKAVAICLRENLNTYNKKYRYYLKPLCKKADAC
1Y4L_3_k12
1
-12.1
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s617
P37472
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][O][=OH0][NH0][Branch1][C][H][CH1][=CH1][Ring1][Branch2]
NC1NC(=O)c2[nH]ccc2N1
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6D9R_3_k12
2
-5.6
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679
P45481
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5S1I_2_k12
0
-2.2
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s171
Q643C8
[C@@H1][Branch2][Ring1][Ring1][CH2][SH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][OH0][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@H...
NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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VSEAQARRAVADIFNSTLASSAIGAAWELGALDELRENGKLDVSDFAVRHDLHEPAVVGMFTALASVGIVRREGATVVVGPYFDEANHHRSLFHWLNQGSGELFRRMPQVLPNENRTGKFYQLDAGAISYACREISERYFDPAFWAAVDGLGYTPTTVADLGSGSGERLIQIARRFPGVRGLGVDIADGAIAMAEKEVAAKGFGDQISFVRGDARTIDQVSARGEFAEVDLLTCFMMGHDFWPRENCVQTLRKLRAAFPNVRRFLLGDATRTVGIPDRELPVFTLGFEFGHDMMGEYLPTLDEWDGVFEEGGWRCVKKHA...
4M72_1_k12
1
-7.3
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753
P08473
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5B7S_1_k12
0
-2.6
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8172
P49942
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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EDAEAKAKYEAEAAFFANLKLSDFNIIDTLGVGGFGRVELVQLKSEESKTFAMKILKKRHIVDTRQQEHIRSEKQIMQGAHSDFIVRLYRTFKDSKYLYMLMEACLGGELWTILRDRGSFEDSTTRFYTACVVEAFAYLHSKGIIYRDLKPENLILDHRGYAKLVDFGFAKKIGFGKKTWTFCGTPEYVAPEIILNKGHDISADYWSLGILMYELLTGSPPFSGPDPMKTYNIILRGIDMIEFPKKIAKNAANLIKKLCRDNPSERLGNLKNGVKDIQKHKWFEGFNWEGLRKGTLTPPIIPSVASPTDTSNFDSFPEDN...
6C0T_3_k12
0
-3.5
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174
Q94521
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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167713143
P19582
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7FSC_1_k12
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447315
262149
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O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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4U16_2_k12
0
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174
Q9RZA4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5KU3_1_k12
0
-2.5
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753
Q8II36
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SYVREFIGEFLGTFVLMFLGEGATANFHTTGLSGDWYKLCLGWGLAVFFGILVSAKLSGAHLNLAVSIGLSSINKFDLKKIPVYFFAQLLGAFVGTSTVYGLYHGFISNSKIPQFAWETSRNPSISLTGAFFNELILTGILLLVILVVVDENICGKFHILKLSSVVGLIILCIGITFGGNTGFALNPSRDLGSRFLSLIAYGKDTFTKDNFYFWVPLVAPCVGSVVFCQFYDKVICPLVDLA
3C02_2_k12
0
-3.7
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174
P06008
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7LM9_3_k12
0
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444205
P01857
[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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8DIN_1_k12
0
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6503
P11609
[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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8QZF_2_k12
0
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90655273
P29475
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5FIA_2_k12
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4369116
P03366
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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4D38_3_k12
1
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Q63QJ9
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Q980A5
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3IGE_1_k12
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284
Q9URS1
[CH1][=Branch1][C][=OH0][OH0][H]
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6V6N_1_k12
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6DOW_1_k12
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753
Q9I4V0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdPdKpFfPdRwVwKaNqWqEvLvGgSdIiTaYgDfTpLlCqAvQqSfQpQwDdGdPdCdTdPpRvRdCdLpGlSpLdVdLaPgRcKtLlQeTdRdPdSdPlGfPaPdPdAlEvQvLlLlSvQlAqRlDvFqIlNqQvYvYcSvSvIvKvRnSpGpShQpAvHsEvEvRvLnQvEvVqEnAvEcVcAvSvTfGvThYdHdLdRdEpSvEsLvVlFvGqAvKlQvAqWlRlNaAdPfRlCdVlGqRnIvQcWsGvKqLeQaVeFaDeAaRqDvCdSaSdAqQvEvMvFvTvYvIvClNvHvIlKcYqAqTqNvRqGqNaLg...
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMD...
1D0C_1_k12
0
-3.6
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679
P15090
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCqGpTpTqTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSpEvDcMqLaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNsFiLfViQgAdGdNpVdQtLwRrVfIdGdHwSdMaQfNaCgViLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNrGsShPtSdGdViYgQmCfAtMcRfPnNlFrTwIiKaGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7NT1_1_k12
0
-2.2
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1110
O60760
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
EdDqAqFlRvKvLvFlRvFlYqRlQpSdRdPpGvTpAdDdLpGpAqVaIaDeFvSvEpAaHdLqApRdSdPpKdPpGpVaPfQhVkVaRwFaPdLwNdVqSpSqVdTdEqRqDlAqEqRlVqGfLfEgPrVlSvKpWwRtAwYiGdLgEpGvYqPpGqFkIiFkIiPdNqPrFgLhPfGqCrQlRlHqWvVlKlQcClLqKqLpYqSqQaKpPpNkVdSfNpLvDvKpHpMdTdKnEpEcTsQnGvLqWlEvQvSlKlEvVcLvRvSvKvEcVpTvKpRdRdPdRdSgLpLsErRvLtRfWkViTkLaGaYwHdYaNdWp...
EDAFRKLFRFYRQSRPGTADLGAVIDFSEAHLARSPKPGVPQVVRFPLNVSSVTERDAERVGLEPVSKWRAYGLEGYPGFIFIPNPFLPGCQRHWVKQCLKLYSQKPNVSNLDKHMTKEETQGLWEQSKEVLRSKEVTKRRPRSLLERLRWVTLGYHYNWDSKKYSADHYTPFPSDLAFLSEQVATACGFQGFQAEAGILNYYRLDSTLGIHVDRCELDHSKPLLSFSFGQSAIFLLGGLKRDEAPTAMFMHSGDIMVMSGFSRLLNHAVPRVLPHPDGESLPHSLETPLPAVLPSNSLVEPSSVEDWQVCATYLRTARV...
6KSF_1_k12
0
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445395
Q797E6
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH0][Branch1]...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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LYPLVKKYLFSLDAEDAHEKVCKILRTLSKSSFLCSLIHSQWGYKNPKLENEILGLNFPNPLGLAAGFDKNASMLRALIAFGFGYLEAGTLTNEAQVGNERPRLFRHIEEESLQNAMGFNNYGAVLGARSFNRFAPYKTPIGINLGKNKHIEQAHALEDYKAVLNQCLNIGDYYTFNLNKAFVNELFCMAKEMTHKPLFLKIAPDLEIDDMLEIVNSAIEAGAHGIIATNTTIDKSLVFAPKEMGGLSGKCLTKKSREVFKELAKAFFNKSVLVSVGGISDAKEAYERIKMGASLLQIYSAFIYNGPNLCQNILKDLVKL...
6B8S_1_k12
1
-11.7
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439352
Q970Q8
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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2PLR_1_k12
0
-3.5
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s723
P03437
[ClH0][CH1][CH1][=CH1][CH0][Branch1][#C][OH0][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH0][Ring1][#Branch1][OH0][H][=CH0][CH0][Ring1][S][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H]
Oc1ccc(Cl)cc1OC1=C2NC=CC=C2C(Cl)C=C1
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DTSIDIEDIKKILPHRYPFLLVDKVIYMQPNKTIIGLKQVSTNEPFFNGHFPQKQIMPGVLQIEALAQLAGILCLKSDDSQKNNLFLFAGVDGVRWKKPVLPGDTLTMQANLISFKSSLGIAKLSGVGYVNGKVVINISEMTFALSTSIDIEDIKKILPHRYPFLLVDKVIYMQPNKTIIGLKQVSTNEPFFNGHFPQKQIMPGVLQIEALAQLAGILCLKSDDSQKNNLFLFAGVDGVRWKKPVLPGDTLTMQANLISFKSSLGIAKLSGVGYVNGKVVINISEMTFALS
3AZ9_1_k12
0
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s76
O32823
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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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PDVDVIIIGAGISGSAAAKALHDQGASVLVVEANDRIGGRTWTEQEGAPGGPIDYGGMFIGETHTHLIELGTSLGLEMTPSGKPGDDTYIVAGNVLRAPDDQLDPNLPFVPEFLSSLKALDELADSVGWDQPWASPNAAALDSKTVATWLAETIESEEVRRLHTVIVNTLLGADPYEVSLLYWAYYVSECEGIQSLMGTRDGAQWAWWFGGAAQVSWRIADAIGRDKFLLEWPVDRIEHDESGVTLFSGQRSLRARHIVIAMSPLAANQIRFEPALPTSRAQLQARAPMGRYYKVQARYPSSFWVEQGYSGALLDTEDVG...
4I59_2_k12
1
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10442
P29476
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCCO
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3FNK_3_k12
0
-1.8
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753
P22629
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdGqIpTaGaTwWkYaNwQpLqGgSkTiFwIgVwTdAaGdAqDqGwAkLiTwGtTwYiEaSgApVdGdNpAaEdGdDiYfVtLkTiGwRtYwDdSnApPdAdTpDpGqSdGfTtAwLiGkWmTkVtAqWrKdNdNpYpRdNhAqHqSkAmTkTmWwStGfQtYwVgGdGdAdEwAtRkItNkTtQkWmLkLiTaShGdTdTdEpAvNcArWvKvSgTiLdViGdHiDiTmFiTtKnVdKyPd
AGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAEGDYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKP
2Y3F_1_k12
0
-3.1
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62551
Q99436
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
SdIqMfSpYqNqGfGwAkVkMkAkMwKdGaKaNlCkViAkIiAkAiDfRqRfFgGaIgQrAlQgMtVdTdTrDhFhQdKqIwFdPdMlGdDqRfLkYiIkGgLkAgGgLhAsTvDlVsQvTvVlAvQvRvLlKsFvRvLsNvLvYvEcLvKpEdGvRdQrIdKfPqYvTvLsMlSvMsVsAlNvLvLqYlEvKvRvFpGpPwYrYgTiEkPmVkImAwGgLaDgPpKpTpFsKhPtFwIiCwSiLaDhLgInGrCdPiMdVtTdDnDtFmVdVmSdGtTdCqArEvQlMlYvGvMlCrEvSvLpWtEdPyNnMdDdPqDv...
SIMSYNGGAVMAMKGKNCVAIAADRRFGIQAQMVTTDFQKIFPMGDRLYIGLAGLATDVQTVAQRLKFRLNLYELKEGRQIKPYTLMSMVANLLYEKRFGPYYTEPVIAGLDPKTFKPFICSLDLIGCPMVTDDFVVSGTCAEQMYGMCESLWEPNMDPDHLFETISQAMLNAVDRDAVSGMGVIVHIIEKDKITTRTLKARMDMEYLIGIQGPDYVLVASDRVAASNIVQMKDDHDKMFKMSEKILLLCVGEAGDTVQFAEYIQKNVQLYKMRNGYELSPTAAANFTRRNLADLRSRTPYHVNLLLAGYDEHEGPALYY...
5LF1_1_k12
0
-3.9
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2807579
P70720
[SH0][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][CH1][=CH1][Ring1][=C]
CC(=O)Nc1ccsc1C(=O)O
KdGpKaCaGaLfPdEfIaFaDdPdPpEvEvLlElRvKqVlWvEvLvAlRlLqVlWlQpSwSpSaVeVeFeHeTeGaApGlIqSqTvAvSqGfIrPaDaFqRrGhPnHlGhVqWvTnMqEvEvRvGvLhAhPrKgFgDpTdTdFlElSpAgRaPrTdQlTlHlMlAlLqVqQqLcElRqVqGpLsLhRqFaLyVeSyQcNdVqDsGcLhHnVqRqSqGaFpPaRqDvKrLyAqEnLfHqGaNhMqFqVwEwEaCfApKpCpKrTdQiYdVrRhDsTdVgVqGpTdMaGqLfKdAfTsGvRaLaCdTpVpAcCgRrGgEgLi...
KGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLE
8AKC_3_k12
2
-5.1
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679
Q8IU60
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
GdVaPaTkYeGaAaIfIeLeDaEaTvLnEfNkVtLkLwVfQaGwYdLdAvKrSgGfWiGaFgPqKmGdKgVdNdKpEpEdAdPrHlDvCrAhAqRvEsVhFcEqEaTwGvFdDgIcKnDvYfIfCdKvDpDaYwIdEwLdRaIdNpDnQyLiAyRiLhYtIyIgPyGhIdPhKqDpTdKhFtNdPhKpTdRnRnEtItRvNdImEdWmFdSgIlEvKpLdPaClHdRfNdDaMvTvPvKvSvKdLgGdLgAdPdNdKrFhFvMhAhInPpFcIsRvPvLvRvDvWvLcSvRvRvFpGd
GVPTYGAIILDETLENVLLVQGYLAKSGWGFPKGKVNKEEAPHDCAAREVFEETGFDIKDYICKDDYIELRINDQLARLYIIPGIPKDTKFNPKTRREIRNIEWFSIEKLPCHRNDMTPKSKLGLAPNKFFMAIPFIRPLRDWLSRRFG
5QOX_4_k12
0
-1.7
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s171
P0A2K1
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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6KDR_2_k12
1
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753
A0A0E4AFG7
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OCC(O)CO
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4AX4_1_k12
0
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444205
P11838
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5IK4_2_k12
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9818005
P07630
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CCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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4MES_4_k12
0
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753
P0A444
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2E2Y_1_k12
0
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s183
Q2UNX8
[C@H1][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][Branch1][Ring1][CH1][=OH0][CH2][OH0][H]
CN(C)[C@@H](C=O)CO
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VQTAATSWGTVPSIRVYTANHGITERCWDGGWYTGAFNEPGDNVSVTSWLVGSAISIRVYASNHGTTEWCWDGNGWTGAYTATVQTAATSWGTVPSIRVYTANHGITERCWDGGWYTGAFNEPGDNVSVTSWLVGSAISIRVYASNHGTTEWCWDGNGWTGAYTAT
6ZUK_1_k12
0
-3.8
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s547
P48147
[ClH0][CH0][=CH0][CH1][=CH1][C@@H1][Branch1][N][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][CH2][CH2][Ring1][Branch1][NH0][Ring1][N][CH0][=Branch1][C][=OH0][CH1][Branch1][=C][OH0][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][NH0][Ring2][Ring1][#Branch2][H]
O=C([C@@H]1C=CC2=C(Cl)NC(OCc3ccc(F)cc3)C(=O)N21)N1CCCC1
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LSFQYPDVYRDETAVQDYHGHKICDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILSDDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTHDGKGMFYNSYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLQQESSGIAGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRHSPNYRVINIDFTDP...
3DDU_2_k12
1
-8.6
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s398
Q9PM68
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][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][Ri...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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TCLDPDASRSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYAGFVEVLAAQQSPENPDWFQGTADAVRQYLWLFEEHTVLEYLILAGDHLYRMDYEKFIQAHRETDADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPQGEQLQAMKVDTTILGLDDKRAKEMPFIASMGIYVISKDVMLNLLRDKFPGANDFGSEVIPGATSLGMRVQAYLYDGYWEDIGTIEAFYNANLGITKKPVPDFSFYDRSAPIYTQPRYLPPSKMLDADVTDSVIGEGCVI...
1YP4_1_k12
1
-8.1
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174
Q99KH8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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YDMPTEIDVRADGALRIITLNRPDSLNSVNDDLHVGLARLWQRLTDDPTARAAVITGAGRAFSAGGDFGYLKELSADADLRAKTIRDGREIVLGMARCRIPVVAAVNGPAVGLGCSLVALSDIVYIAENAYLADPHVQVGLVAADGGPLTWPLHISLLLAKEYALTGTRISAQRAVELGLANHVADDPVAEAIACAKKILELPQQAVESTKRVLNIHLERAVLASLDYALSAESQSFVTEDFRSIVTKLVYDMPTEIDVRADGALRIITLNRPDSLNSVNDDLHVGLARLWQRLTDDPTARAAVITGAGRAFSAGGDFGY...
3RRV_1_k12
0
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s647
P22734
[NH0][Branch1][C][H][CH1][=CH1][CH1][Branch1][Ring1][OH0][CH3][NH0][Branch1][C][H][CH1][Ring1][#Branch2][NH0][Branch1][C][H][NH0][Branch1][C][H][H]
COC1C=CNC(NN)N1
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5R1V_1_k12
0
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679
P0A0N5
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5RWG_1_k12
0
-2.7
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s27
P03952
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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GTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPGSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDEMTIPTVDVILGRSINGTF...
1E3E_1_k12
1
-9.2
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21307
P07711
[CH0][=Branch1][C][=OH0][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH0][Branch1][C][CH3][OH0][CH2][CH2][SH0][Ring1][#Branch1]
CC1=C(C(=O)Nc2ccccc2)SCCO1
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MRLEFSIYRYNPDVDDAPRMQDYTLEADEGRDMMLLDALIQLKEKDPSLSFRRSCREGVCGSDGLNMNGKNGLACITPISALNQPGKKIVIRPLPGLPVIRDLVVDMGQFYAQYEKIKPYLLNNGQNPPAREHLQMPEQREKLDGLYECILCACCSTSCPSFWWNPDKFIGPAGLLAAYRFLIDSRDTETDSRLDGLSDAFSVFRCHSIMNCVSVCPKGLNPTRAIGHIKSMLLQRNAQRPVNLDLQTIRFPITAIASILHRVSGVITFVAVGILLWLLGTSLSSPEGFEQASAIMGSFFVKFIMWGILTALAYHVVVGI...
2WU5_2_k12
1
-7.5
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176
P44859
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3HYF_1_k12
0
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s59
P34205
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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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LVPRGSHMNPKRIRALKSGKQGDGPVVYWMSRDQRAEDNWALLFSRAIAKEANVPVVVVFCLTDEFLEAGIRQYEFMLKGLQELEVSLSRKKIPSFFLRGDPGEKISRFVKDYNAGTLVTDFSPLRIKNQWIEKVISGISIPFFEVDAHNVVPCWEASQKHEYAAHTFRPKLYALLPEFLEEFPELEPNSVTPDPLFEPWHFEPGEKAAKKVMESFIADRLDSYGALRNDPTKNMLSNLSPYLHFGQISSQRVVLEVEKAESNPGSKKAFLDEILIWKEISDNFCYYNPGYDGFESFPSWAKESLNAHRNDVRSHIYTLE...
7YEE_1_k12
1
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753
P00183
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GMTAVFRNTVLVRFKHCDAAGIVFYPRYFEMLNDFIEDWFAQALDWPFDAMHGAGQAGVPTADLHCRFVAPSRLGETLTRELRVVKLGQSSFTVQVRFMGPDSGLRLEVTQRLVCVDTDKIAPRPLPDPVRQAMATYVDETLAGMTAVFRNTVLVRFKHCDAAGIVFYPRYFEMLNDFIEDWFAQALDWPFDAMHGAGQAGVPTADLHCRFVAPSRLGETLTRELRVVKLGQSSFTVQVRFMGPDSGLRLEVTQRLVCVDTDKIAPRPLPDPVRQAMATYVDETLA
3CK1_1_k12
0
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