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
679
P00760
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
3RXS_1_k12
0
-2
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8200
P29476
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
TdPpVvGvLpAdGdFdVdNdKlDvQvIvAlKvDvVvKvQvFvYlDvQvAlLlQvQcAvVvVpDdDpDpApNvNvAsKlAvVvVnKqTvFlHcEvTvLlNvCaCfGaSaSpTvLpSvAvLsTsTvSpMcLlKvNvNvLnChPdScGdSpSdIrIpSpNpLvFvKgEhDhCsHsQvKsIsDvEcLvFsSvGvKpLd
TPVGLAGFVNKDQIAKDVKQFYDQALQQAVVDDDANNAKAVVKTFHETLNCCGSSTLSALTTSMLKNNLCPSGSSIISNLFKEDCHQKIDELFSGKL
7MWS_2_k12
0
-3.8
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174
P31224
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
IdQeVkTaQwPaSaVeVfLeAaSdSlHqGfVkAtSkFtPkCiEfYdSdPdSwHdNqTqDwEkVkRkVkTwVkLwRfQdTdNpDvQdMiTdEtVdCaAiTwTiFgTrEhKfNpTdVkGtFpLvDvYdPpFfCkSiGwTgFdNgEiSgRmViNiLiTmIgQgGpLhRdAqVvDsTfGgLwYmLkCmKkVmEwLgMpYdPdPdPdYtFdViGyMiGyNpGtTyQgIyYgVhIdDnPd
IQVTQPSVVLASSHGVASFPCEYSPSHNTDEVRVTVLRQTNDQMTEVCATTFTEKNTVGFLDYPFCSGTFNESRVNLTIQGLRAVDTGLYLCKVELMYPPPYFVGMGNGTQIYVIDP
1DQT_1_k12
0
-2
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444205
P78563
[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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PEWTYPRLSCPGSTFQKALLISPHRFGETKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTRGDRNKLRHLISVKLGKIPTVENSIFHMAAWSGSACHDGKEWTYIGVDGPENNALLKIKYGEAYTDTYHSYANNILRTQESACNCIGGNCYLMITDGSASGISECRFLKIREGRIIKEIFPTGRVKHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTETYLDTPRPDDGSITGPCESNGDKGSGGIKGGFVHQRMASKIGRWYSRTMSKTKRMGMGLYVKYDGDPWTDSDALALS...
3K3A_2_k12
0
-4.1
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79734
Q9NS75
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCCOCCO
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6RZ6_6_k12
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753
P9WFX5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG
4S22_2_k12
0
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s16
Q8I566
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CC1NC=C(COP(=O)(O)O)C(CNCC(=O)O)=C1O
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5XMS_1_k12
1
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753
Q8IFM5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3PT8_2_k12
0
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107
P14618
[CH1][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCc1ccccc1
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7NTR_1_k12
2
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1060
P45568
[CH0][=Branch1][C][=OH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][OH0][H]
CC(=O)C(=O)O
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9BK4_1_k12
0
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s598
Q9KEI9
[CH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][#C][CH2][NH0][Branch1][C][H][OH0][C@@H1][OH0][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH1][=CH1][Ring2][Ring1][#Branch1]
NC(=[NH2+])c1ccc(CNO[C@H]2CCCCO2)cc1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
3A7W_1_k12
1
-7.5
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174
P17989
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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RALQTDIVAVQSQVVYGSVGNSIAVPAIKAQGLRVTAVPTVLFSNTPHYKTFYGGIIPAEWFAGYLTALNERDALRELKAITTGYMGSADQIVLLSKWLMAIRASHPEVCILVDPVIGDTDSGMYVQAEIPQAYRTHLLPQAQGLTPNVFELEMLSGKPCRTLEEAVAAAQSLLSDTLKWVVITSAPGESLETITVAVVTAQVVEVFAHPRVTELKGTGDLFCAELVSGIVQGKKLTTAAKDAAQRVLEVMTWTQQCGCDELILPP
5ZWA_1_k12
0
-1.9
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s98
Q97TX6
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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6HTE_1_k12
2
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174
Q9H867
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7OAS_1_k12
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71616300
O60885
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5UVX_1_k12
1
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176
Q03736
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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8QY3_2_k12
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196473
P05091
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Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
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5UIO_1_k12
2
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8117
Q10752
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6FSO_2_k12
0
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s246
Q837V6
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CC(C)(C)C1NC(N2CCN(C3NC=CCN3)CC2)=C2C=C(C(N)=O)C(N)NC2N1
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3BAB_2_k12
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64960
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3QYQ_1_k12
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11290161
P18031
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COc1cc([C@@H](O)[C@@H](CO)c2ccc(O)c(OC)c2)ccc1O
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8ABW_1_k12
1
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6049
P07445
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90655273
P37231
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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8BDG_2_k12
2
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s739
Q01594
[NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)[C@@H](C)NC=C1COP(=O)(O)O
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1LK9_3_k12
2
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s59
Q22000
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2P9D_2_k12
1
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s574
Q8IU60
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2UWU_5_k12
1
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s638
P0C0Y9
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6NBE_3_k12
1
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444205
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7D91_3_k12
0
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892
P03372
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O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
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5YSP_1_k12
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174
P00390
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5DKH_2_k12
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKfMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDcMqLaNpPhNdYsEvDvLsLvIvRpKdSdNqHvNrFiLwViQgArGpNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGsShPtSdGdViYgQiCwAtMqRfPnNlFrTwItKqGdSdFdLdNpGrSrCfGqStVwGtFwNdIcDpYpDrCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7GMP_1_k12
0
-1.9
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679
Q96XT2
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFK...
5N1M_2_k12
0
-2.3
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446926
D4GUF6
[CH2][Branch1][N][CH2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC[N+](C)(C)O
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ADVAGAVIDGAGLGFDVLKTVLEALGNVKRKIAVGIDNESGKTWTAMNTYFRSGTSDIVLPHKVAHGKALLYNGQKNRGPVATGVVGVIAYSMSDGNTLAVLFSVPYDYNWYSNWWNVRVYKGQKRADQRMYEELYYHRSPFRGDNGWHSRGLGYGLKSRGFMNSSGHAILEIHVTKAADVAGAVIDGAGLGFDVLKTVLEALGNVKRKIAVGIDNESGKTWTAMNTYFRSGTSDIVLPHKVAHGKALLYNGQKNRGPVATGVVGVIAYSMSDGNTLAVLFSVPYDYNWYSNWWNVRVYKGQKRADQRMYEELYYHRSPF...
3LIM_1_k12
0
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679
P19139
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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8CR0_1_k12
0
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11784999
P0DTC1
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NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
PdVaReVeGeVeVeGaAlGdFdMvGsGlVlHlAlEvVlVqAlApHdPpGlAyRaLqEaAeVyHeDyLcDpPqAvAsArRvDvLsAcEvRvFsRvAhEvRdAyEdPdSdWpAvDvLvLlAqDpPpAsIhDaLeLyIeIyTdTfPfNqGlLcHlHlRvQsAlAlEsAnLlRvAsGlKhHaVyLeVyEeKpPpLnGhVlTfPlEvQsVlAvEvLsVvEvLsAnGvRvHsDvRhVaLyAhHyGpSlNqFqVlHqSqPpKlFlVvRvAlRlQvLvVcAvDpTcEvAaFqGpRaPwHaLeVkReVkVeFkReNeSqGaPdEdAdAp...
PVRVGVVGAGFMGGVHAEVVAAHPGARLEAVHDLDPAAARDLAERFRAERAEPSWADLLADPAIDLLIITTPNGLHHRQAAEALRAGKHVLVEKPLGVTPEQVAELVELAGRHDRVLAHGSNFVHSPKFVRARQLVADTEAFGRPHLVRVVFRNSGPEAAWAASKDLAGGGALLDLGCHAVELCRWLLDGADVESVSARLQRVRPPALEDQALLVMEFADGAVGQCDVSWVTQGGEQVTAEIIGTKGRVEVDLWTGMGLRAYSDKGYQDVWDPEQGWVHPEWEWIRASGYYHQDGTVIEAVGQGIPLTHGPAEALASARV...
6JW8_2_k12
1
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s180
P29622
[CH2][C@H1][Branch1][N][OH0][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@@H1][Branch1][Ring1][OH0][CH3][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring2][Ring1][Branch1]
CO[C@H]1[C@H](O)[C@H](C(=O)O)OC[C@@H]1OS(O)(O)O
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GSLKIAPANADFAFRFYYLIASETPGKNIFFSPLSISAAYAMLSLGACSHSRSQILEGLGFNLTELSESDVHRGFQHLLHTLNLPGHGLETRVGSALFLSHNLKFLAKFLNDTMAVYEAKLFHTNFYDTVGTIQLINDHVKKETRGKIVDLVSELKKDVLMVLVNYIYFKALWEKPFISSRTTPKDFYVDENTTVRVPMMLQDQEHHWYLHDRYLPCSVLRMDYKGDATVFFILPNQGKMREIEEVLTPEMLMRWNNLLRKRNFYKKLELHLPKFSISGSYVLDQILPRLGFTDLFSKWADLSGITKQQKLEASKSFHKA...
6F4V_3_k12
0
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444279
P09467
[CH2][Branch1][=N][CH2][CH2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC[N+](C)(C)O
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DLASLAIYSFWIFLAGLIYYLQTENMREGYPLENEDGTPAANQGPFPLPKPKTFILPHGRGTLTVPGPESEDRPIALARTAVSEGFPHAPTGDPMKDGVGPASWVARRDLPELDGHGHNKIKPMKAAAGFHVSAGKNPIGLPVRGCDLEIAGKVVDIWVDIPEQMARFLEVELKDGSTRLLPMQMVKVQSNRVHVNALSSDLFAGIPTIKSPTEVTLLEEDKICGYVAGGLMYAAPKRKALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLA...
5LRI_4_k12
0
-4.7
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s391
Q06187
[CH0][=CH0][Branch2][Branch1][Branch1][CH0][Branch2][Ring2][C][CH0][=CH0][Branch1][C][FH0][CH0][Branch2][Ring1][Ring1][NH0][CH2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][Ring1][O][=OH0][=CH1][CH1][=CH1][Ring2][Ring1][Ring1][=CH1][CH1][=CH0][Ring2][Ring1][=Branch2][CH0][=Branch1][C][=OH...
CC(C)(O)c1ccc2c(c1)[nH]c1c(C(N)=O)ccc(-c3cccc(N4CNc5ccccc5C4=O)c3F)c12
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MEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMD
5JRS_1_k12
1
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6EED_2_k12
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445395
Q13630
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2JBT_2_k12
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64960
Q9ULY5
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5KTI_3_k12
0
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174
P00734
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5LCE_1_k12
0
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s212
Q2FUW1
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4I0S_1_k12
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s642
P0DOX5
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1LF7_1_k12
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Q74CT9
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[NH3+]C(CO)(CO)CO
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5QEH_1_k12
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444205
P61823
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7WZ5_1_k12
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5C5D_1_k12
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5KM6_1_k12
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4X89_1_k12
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1567
P29322
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3KUL_2_k12
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31234
Q46509
[CH0][Branch1][=Branch1][CH2][CH2][CH2][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][O]
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4US9_2_k12
0
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444279
P0DTC1
[CH2][Branch1][=N][CH2][CH2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC[N+](C)(C)O
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2UWV_3_k12
0
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753
P11609
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GRPRMVDVTEKPETFRTATAEAFVELTEEALSALEKGGVGKGDPLVVAQLAGILAAKKTADLIPLCHPLPLTGVEVRVELLKAEKRVRIEATVKTKAETGVEMEAMTACAVAALTVYDMLKAASKGLVISQVRLLHKAGGKSGEWRRGRPRMVDVTEKPETFRTATAEAFVELTEEALSALEKGGVGKGDPLVVAQLAGILAAKKTADLIPLCHPLPLTGVEVRVELLKAEKRVRIEATVKTKAETGVEMEAMTACAVAALTVYDMLKAASKGLVISQVRLLHKAGGKSGEWRR
3JQJ_1_k12
0
-3.4
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P0DOX5
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OCCN1CCN(CCS(O)(O)O)CC1
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[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4EYK_1_k12
0
-2.6
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5232593
Q06187
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
4ZLZ_2_k12
0
-2.5
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444205
P01897
[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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1LDP_1_k12
0
-3
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176
P00760
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3SI2_2_k12
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5232593
P11309
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
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1YWV_1_k12
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s688
Q0PA35
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4NAH_2_k12
1
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753
P43133
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OCC(O)CO
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3T87_1_k12
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753
P0AB91
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6TQ5_3_k12
0
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5288834
Q9P999
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1FZV_1_k12
0
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284
Q92974
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
SdMdEpMlDvEcKlDlFlAvAdDlSfWlScLvAqVdDdSvSvFlLvQvQvHdKdKpElVqMrKqQlQrDrVlIlYsEvLvIlQsTvElLvHvHlVlRvTlLlKcIcMlTvRpLvFpRlTvGvMcLvEvEpLhHdLdEdPpGpVlVsQcGlLlFpPpCcVsDvElLvSnDvIlHsTvRvFlLsSvQvLsLvEvRqRqRvQvAqLdCdPpGpSdTdRhNdFgVgIrHqRaLpGlDvLsLlIvSvQcFlSdGdPpSnAvEvQsMvClKvTrYlSlErFlCqSqRsHlSvKsAnLvKvLsYlKvEvLcYcAvRpDpKpRvFsQv...
SMEMDEKDFAADSWSLAVDSSFLQQHKKEVMKQQDVIYELIQTELHHVRTLKIMTRLFRTGMLEELHLEPGVVQGLFPCVDELSDIHTRFLSQLLERRRQALCPGSTRNFVIHRLGDLLISQFSGPSAEQMCKTYSEFCSRHSKALKLYKELYARDKRFQQFIRKVTRPAVLKRHGVQECILLVTQRITKYPLLISRILQHSHGIEEERQDLTTALGLVKELLSNVDEGIYQLEKGARLQEIYNR
7G92_1_k12
0
-1.8
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11006
P96787
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC
EdApGaYcDpLvLvGpDpGpRdPrEqTlLrWlLlGvIvGlTlLvLlMlLvIvGlTlFvYvFlLvVvRvGlWvGpVdTdDqKpDlAlRnEvYlYsAvVlTqIsLvVlPsGvIlAvSnAvAlYsLvScMvFsFvGpIhGqLwTaEwVaTaVaGpGpEdMtLfDiIdYrYvAsRvYlAvDsWqLlFrTnTvPlLsLlLvLlDsLlAcLqLlAlKqVdDaRlVvTlIsGcTlLlVnGvVlDsAnLlMlIsVvTlGqLvIvGlAqLrSdHhTyAqIvAsRnYvSvWsWlLvFvSsTvIvCsMvIvVvVnLlYvFcLlAvTpSvLs...
EAGYDLLGDGRPETLWLGIGTLLMLIGTFYFLVRGWGVTDKDAREYYAVTILVPGIASAAYLSMFFGIGLTEVTVGGEMLDIYYARYADWLFTTPLLLLDLALLAKVDRVTIGTLVGVDALMIVTGLIGALSHTAIARYSWWLFSTICMIVVLYFLATSLRSAAKERGPEVASTFNTLTALVLVLWTAYPILWIIGTEGAGVVGLGIETLLFMVLDVTAKVGFGFILLRSRAILGDTEAPE
6S6C_2_k12
0
-3.9
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6050
P41365
[C@@H1][Branch1][=Branch2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][Branch1][#Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3]
CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
LdPdSdGdSaDfPdAdFaSpQdPdKlSvVvLlDlAvGqLkTdCwQdGpAdSrPlSlSaVfSaKqPeIeLeLeVePeGaTaGlTaTfGpPcQlSrFpDvSlNaWpIcPvLlSvTvQvLvGpYhTtPyCmWyIgSgPpPpPpFrMcLlNaDaTlQvVnNsTlEvYsMvVlNsAsIlTvAsLnYcAnGnSnGpNnNaKaLhPeVyLeTyWaSaQcGrGqLlVsAvQlWvGcLvTlFrFhPvSvIcRlSsKrVhDqRaLyMeAyFqAnPyDqYlKqGaTaVcLvAlGpPvLvDlAqLvAqVlSgAgPqSvVnWqQlQrThThGv...
LPSGSDPAFSQPKSVLDAGLTCQGASPSSVSKPILLVPGTGTTGPQSFDSNWIPLSTQLGYTPCWISPPPFMLNDTQVNTEYMVNAITALYAGSGNNKLPVLTWSQGGLVAQWGLTFFPSIRSKVDRLMAFAPDYKGTVLAGPLDALAVSAPSVWQQTTGSALTTALRNAGGLTQIVPTTNLYSATDEIVQPQVSNSPLDSSYLFNGKNVQAQAVCGPLFVIDHAGSLTSQFSYVVGRSALRSTTGQARSADYGITDCNPLPANDLTPEQKVAAAALLAPAAAAIVAGPKQNCEPDLMPYARPFAVGKRTCSGIVTP
6TP8_3_k12
2
-5.6
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753
P63018
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdPdLpGpSpNdSdPpQvElEvVvElLvKvKvLlKvHvLlEvKvSlVvEvKvIlAvDvQlLvEvEvLlNvKvEqLvTvGvIlQvQpGdFpLdPdKpDvLvQsAqEvAvLqCvKvLsDlRvRsVlKvAvTsIlEvQsFlMvKvIsLvEvEvIlDvTvLdIdLdPdEpNvFsKvDvSsRvLvKsRsKvGvLvVnKvKvVsQvAvFvLnAvEvCsDvTvVsEnQvNpIgCnQd
GPLGSNSPQEEVELKKLKHLEKSVEKIADQLEELNKELTGIQQGFLPKDLQAEALCKLDRRVKATIEQFMKILEEIDTLILPENFKDSRLKRKGLVKKVQAFLAECDTVEQNICQ
5AQT_2_k12
0
-4.1
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[0,0,0,1,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
Q3TCN2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdPaPdVqSkRwTkRkSfLwLaLqDcApApSvGrQdLtRdLiEdDtGdFdHdPlDnAgVqAkWmAkNmLwTgNdApIcRvEpTpGvWdAiYdLmDdLmSdTgNhGvRvYdNdDlSlLvQsAlYlArArGlVlVrEvAlSvVnScElEvLvIvYvMvHvWcMvNvTpVpVqNpYpClGhPpFdEdYpEpVvGlYlCsEvKvLqKqNvFvLlEqAvNvLlEvWvMlQlRvEvMcEvLvNcPvDpSdPpYvWsHvQvVvRsLsTnLvLsQsLvKvGsLnEqDcSnYsEvGpRhLdTdFrPdTpGgRdFdTdIdKrPsLpGtFc...
DPPVSRTRSLLLDAASGQLRLEDGFHPDAVAWANLTNAIRETGWAYLDLSTNGRYNDSLQAYAAGVVEASVSEELIYMHWMNTVVNYCGPFEYEVGYCEKLKNFLEANLEWMQREMELNPDSPYWHQVRLTLLQLKGLEDSYEGRLTFPTGRFTIKPLGFLLLQISGDLEDLEPALNKTNCSALIKLLPGGHDLLVAHNTWNSYQNMLRIIKKYRLQFREGPQEEYPLVAGNNLVFSSYPGTIFSGDDFYILGSGLVTLETTIGNKNPALWKYVQPQGCVLEWIRNVVANRLALDGATWADVFKRFNSGTYNNQWMIVDY...
3FGT_3_k12
0
-3.1
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974
D9TQ02
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH0][H]
NC(=O)C(=O)O
AdPaKaAaKeIeVeLeVeGaScGpMqIqGvGlVlMlAlTlLvIcVlQlKvNlLrGaDaVyVeLaFeDyIcVpKpNpMpPrHqGvKsAqLvDvTsScHvTcNcVvMvAsYvShNhChKrVyShGySyNpTdYlDlDvLlAaGrAhDqVeVyIeVdTpApGwFdTqKaAdPdGpKpSdDlKlEpWrNfRlDlDnLrLlPvLtNcNlKvIvMlIlEvIsGlGqHsIcKlKvNhCpPlNnAhFqIyIeVyVeTrNpPpVfDqVqMsVqQvLsLsHcQvHnSnGvVhPdKlNlKrIyIwGyLdGaGwVqLlDlTvSlRqLlKlYq...
APKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHAAPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKPLAHH
1T2E_3_k12
0
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5232593
Q60737
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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GGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYTRVLGMTLIQKCDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGKMKGLAFIQDPDGYWIEILNPNKMATLMLEHHHHHGGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYTRVLGMTLIQKCDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEEL...
7WSZ_1_k12
0
-3
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5288834
P01889
[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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ALRVTSPSVEYVQRPLGLDAAHPRLSWPMASAAPGRRQSAYQVRVASSAAGLSHPDVWDSGKVVSDDSVLVPYAGPPLKPRTRYFWSVRVWDADGGASEWSAPSWWETGLMGASQWSAKWISAPAPLTEAPSLEGSSWIWFPEGEPANSAPAATRWFRRTVDLPDDITGATLAISADNVYAVSVDGAEVARTDLEADNEGWRRPAVIDVLDHVHSGNNTLAVSASNASVGPAGWICVLVLTTASGEKKIFSDASWKSTDHEPADGWREPDFDDSGWPAAKVAAAWGAGPWGRVAPVASAANQLRHEFRLPHKKVSRARLY...
3W5N_1_k12
0
-3.6
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445184
P49257
[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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3WHU_1_k12
0
-4.5
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753
Q24451
[CH1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVV...
2ZKU_2_k12
0
-4
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s48
Q8N6T7
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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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GMRVGVLGAKGKVGATMVRAVAAADDLTLSAELDAGDPLSLLTDGNTEVVIDFTHPDVVMGNLEFLIDNGIHAVVGTTGFTAERFQQVESWLVAKPNTSVLIAPNFAIGAVLSMHFAKQAARFFDSAEVIELHHPHKADAPSGTAARTAKLIAEARKGLPPNPDATSTSLPGARGADVDGIPVHAVRLAGLVAHQEVLFGTEGETLTIRHDSLDRTSFVPGVLLAVRRIAERPGLTVGLEPLLD
5UGV_2_k12
1
-7.2
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s655
P26664
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6DIQ_2_k12
1
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174
P00396
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5OBG_2_k12
0
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753
916212
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OCC(O)CO
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3NOH_1_k12
0
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447053
P05774
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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FTLPNLPLSSLSNSRAPLPISSMGISPDNVQSVQFQNGRCTLDGRLVGTTPVSLSHVAKIRGTSNGTVINLTELDGTPFHPFEGPAPIGFPDLGGCDWHINMTQFGHSSQTQYDVDTTPDTFVPHLGSIQANGIGSGNYVGVLSWISPPSHPSGSQVDLWKIPNYGSSITEATHLAPSVYPPGFGEVLVFFMSKMPGPGAYNLPCLLPQEYISHLASEQAPTVGEAALLHYVDPDTGRNLGEFKAYPDGFLTCVPNGASSGPQQLPINGVFVFVSWVSRFYQLKPV
2ZL7_1_k12
0
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62551
P0A1F6
[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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2HRD_3_k12
0
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8117
P0AB91
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5D03_1_k12
0
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8200
P31947
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6O9B_3_k12
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439162
P13035
[CH2][Branch1][=Branch2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H]
O=P(O)(O)OC[C@H](O)CO
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METKDLIVIGGGINGAGIAADAAGRGLSVLMLEAQDLACATSSASSKLIHGGLRYLEHYEFRLVSEALAEREVLLKMAPHIAFPMRFRLPHRPHLRPAWMIRIGLFMYDHLGKRTSLPGSTGLRFGANSVLKPEIKRGFEYSDCWVDDARLVLANAQMVVRKGGEVLTRTRATSARRENGLWIVEAEDIDTGKKYSWQARGLVNATGPWVKQFFDDGMHLPSPYGIRLIKGSHIVVPRVHTQKQAYILQNEDKRIVFVIPWMDEFSIIGTTDVEYKGDPKAVKIEESEINYLLNVYNTHFKKQLSRDDIVWTYSGVRPLC...
2R4J_5_k12
2
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s165
P63086
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N[C@@H]1NNNN1NCc1cccc(OCc2ccccc2)c1
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4XOZ_1_k12
1
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s16
P14489
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1H69_2_k12
1
-11
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174
Q32S26
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4AKN_3_k12
0
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Q99835
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7LZR_2_k12
0
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64960
P05413
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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2V8M_1_k12
0
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753
Q9UBQ0
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OCC(O)CO
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6XS7_1_k12
0
-3.2
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