Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
174
Q01063
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5AFD_1_k12
0
-2.8
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445184
O75844
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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3C09_3_k12
0
-2.2
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10900194
P53686
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][Ring2]
O=C(O)[C@@H]1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1
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8CSC_1_k12
2
-6.5
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2ZWS_3_k12
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s171
O54874
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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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6WQ3_2_k12
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753
P9WIL5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4DDM_2_k12
0
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8200
P00154
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3VRC_1_k12
0
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s312
P03437
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][SH0][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
CSC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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2O05_1_k12
1
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12560
P00749
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2IYF_2_k12
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753
Q1XA76
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4FZ0_2_k12
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445184
P22411
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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1ORV_2_k12
0
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s514
P33517
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CN(Cc1cn(C)c2ccccc12)C(=O)CCC1=CNC2NC(=O)CCC2=C1
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GFLSGKRILVTGVASKLSIAYGIAQAMHREGAELAFTYQNDKLKGRVEEFAAQLGSDIVLQCDVAEDASIDTMFAELGKVWPKFDGFVHSIGFAPGDQLDGDYVNAVTREGFKIAHDISSYSFVAMAKACRSMLNPGSALLTLSYLGAERAIPNYNVMGLAKASLEANVRYMANAMGPEGVRVNAISAGPIRTLAASGIKDFRKMLAHCEAVTPIRRTVTIEDVGNSAAFLCSDLSAGISGEVVHVDGGFSIAAMNEL
1MFP_1_k12
1
-10.5
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753
P08397
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AVCPDGTRVSHAACCAFIPLAQDLQETIFQNECGEDAHEVIRLTFHDAIAISRSQGPKAGGGADGSMLLFPTVEPNFSANNGIDDSVNNLIPFMQKHNTISAADLVQFAGAVALSNCPGAPRLEFLAGRPNKTIAAVDGLIPEPQDSVTKILQRFEDAGGFTPFEVVSLLASHSVARADKVDQTIDAAPFDSTPFTFDTQVFLEVLLKGVGFPGSANNTGEVASPLPLGSGSDTGEMRLQSDFALAHDPRTACIWQGFVNEQAFMAASFRAAMSKLAVLGHNRNSLIDCSDVVPVPKPATGQPAMFPASTGPQDLELSCP...
1YYD_2_k12
0
-2.4
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2334
P80025
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O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
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PKLVLVRHGQSEWNEKNLFTGWVDVKLSAKGQQEAARAGELLKEKKVYPDVLYTSKLSRAIQTANIALEKADRLWIPVNRSWRLNERHYGDLQGKDKAETLKKFGEEKFNTYRRSFDVPPPPIDASSPFSQKGDERYKYVDPNVLPETESLALVIDRLLPYWQDVIAKDLLSGKTVMIAAHGNSLRGLVKHLEGISDADIAKLNIPTGIPLVFELDENLKPSKPSYYLDPEAAA
1BQ4_1_k12
1
-7.2
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753
O66841
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5GLK_2_k12
0
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s565
P11609
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CCCCC=CC=CCCCCCCC=CCCCCCC(=O)[NH+]=C(CO)C(=O)CCCCCCCCCCCC
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3AU1_4_k12
1
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s684
P00918
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7PJM_2_k12
1
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1VZW_1_k12
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3777159
P06276
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[NH3+]C(CO)(CO)CO
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MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGD
7GTU_2_k12
0
-3
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8200
P74881
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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APAPFADFAPPVRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKGVEGLVQEYSLSSQEGVALMCLAEALLRIPDTATRDALIRDKIADGNWRSLFVNAATWGLVVTGKLTSTVNDRSLAAALTRLISRCGEPVIRRGVDMAMRMMGEQFVTGETIREALKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISIKLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLCLDGDLSGWNGMGFVVQAYGK...
5KF6_3_k12
0
-3
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174
Q9Y251
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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DVMDVMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFPGADSVRACLNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSTRPERLSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGRSIYLADNPAAAAAGIIESIKDLL
4NX5_3_k12
0
-2.8
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P19139
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5OT6_2_k12
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s669
Q06121
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1A53_1_k12
1
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753
P9WPA7
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2ZS9_2_k12
0
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447053
P11609
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6C5M_5_k12
0
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753
D0VKF5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4GWI_4_k12
0
-2.3
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79025
O48661
[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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HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
6RS5_2_k12
0
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445395
Q9WYT0
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5KO7_1_k12
1
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700
P12821
[CH2][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][OH0][H]
NCCO
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SSGLVPRSTTLAIVRLDPGLPLPSRAHDGDAGVDLYSAEDVELAPGRRALVRTGVAVAVPFGMVGLVHPRSGLATRVGLSIVNSPGTIDAGYRGEIKVALINLDPAAPIVVHRGDRIAQLLVQRVELVELVEVSSFDEAG
3I93_1_k12
0
-1.9
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s179
P23724
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CO[C@](C=O)(NC(=O)c1ccccc1)[C@@H]1NC(C(=O)O)=C(C)CS1
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DLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYSDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEAPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLADLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQ...
3VFF_1_k12
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s707
Q5SJ79
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TERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDENAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSP...
4EU9_1_k12
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444205
P01857
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4QGT_2_k12
0
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311
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3H97_1_k12
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s647
P08246
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3OPD_1_k12
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174
Q8I566
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7R01_2_k12
0
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Q9EV79
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4UQZ_1_k12
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P0DTD1
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6WLC_4_k12
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8117
P16234
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OCCOCCO
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444205
Q08751
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6ZPU_1_k12
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444205
Q9LMU0
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7KBK_3_k12
0
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174
Q99KH8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2AMY_2_k12
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679
P01724
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7BDG_2_k12
0
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s94
P45862
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1AU2_1_k12
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7156966
Q02127
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2UX3_6_k12
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444205
Q6P988
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8BSQ_1_k12
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8178
P21836
[CH2][Branch1][#Branch1][CH2][OH0][CH2][CH2][OH0][CH3][OH0][CH2][CH2][OH0][H]
COCCOCCOCCO
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867
Q04609
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3SBZ_1_k12
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s163
P37063
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s665
Q94C74
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6SMN_2_k12
1
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3776
Q84HC8
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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4UQ3_1_k12
0
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45488860
Q6F2U9
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C[C@@H]1CCC[C@@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
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5ZH4_1_k12
1
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Q23552
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P00811
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GPLSLSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRR
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C5D4J5
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NC1=CCN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1
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AIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLA
1KDO_1_k12
1
-9.8
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91995968
Q498M4
[CH0][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][=CH0][Branch2][Ring1][Ring2][NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch1][H][CH1][=CH0][Branch1][=C][CH0][=CH0][OH0][CH1][=CH1][CH0][Ring1][Branch1][=CH1][CH1][=CH1][Ring1][=B...
Cc1cccc(C(=O)Nc2cc(-c3cccc4ccoc34)ccc2N2CCN(C)CC2)c1
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VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLINPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
5EAR_2_k12
1
-11.4
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174
P35354
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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KNPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQH...
5F1A_1_k12
0
-2.8
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s640
P80188
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4Q33_2_k12
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s708
P0C186
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1IA9_2_k12
1
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174
Q00511
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5OTA_2_k12
0
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s634
P00760
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C[P@](=O)(O)c1ccc(C(N)=[NH2+])cc1
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1TX7_1_k12
2
-6.9
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s542
Q92974
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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1RPN_2_k12
1
-9.9
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s587
P16928
[NH0][Branch1][C][H][Branch2][Ring2][#Branch2][CH2][C@@H1][NH0][Branch1][Ring2][CH2][OH0][H][C@H1][CH1][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][C@H1][Ring1][=N][NH0][Branch1][C][H][CH2][Ring2][Ring1][Branch1][CH0][=CH1][CH1][=CH0][Branch2][Ring1][O]...
NC1NC(O)[C@H]2[C@H](NC[C@H](CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2CO)N1
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1EJI_2_k12
1
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445395
Q5NE79
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1WLK_1_k12
1
-10.6
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444279
P13843
[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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4R9U_1_k12
2
-5
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s171
B1Q2B6
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3KQY_2_k12
1
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s777
Q9X0Z6
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CC1=CNOC1C(=O)NC1=C2C=CC=CC2N(Cc2ccc(C(F)(F)F)cc2)N1
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6B0T_1_k12
1
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139592309
A0A452E9Y6
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NC1NCNN1
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3SXV_4_k12
0
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444205
P15379
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5W38_3_k12
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Q9UDX4
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ADELVFFVNGKKVVEKNADPETTLLVYLRRKLGLCGTKLGCGEGGCGACTVMISKYDRLQNKIVHFSVNACLAPICSLHHVAVTTVEGIGNTQKLHPVQERIARSHGSQCGFCTPGIVMSMYTLLRNQPEPTVEEIENAFQGNLCRCTGYRPILQGFRTFAKPSLFNPEDFKPLDPTQEPIFPPELLRLKDTPQKKLRFEGERVTWIQASTMEELLDLKAQHPDAKLVVGNTEIGIEMKFKNMLFPLIVCPAWIPELNSVVHGPEGISFGASCPLSLVESVLAEEIAKLPEQKTEVFRGVMEQLRWFAGKQVKSVASIGG...
4YTY_4_k12
0
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70789772
P0DTC2
[CH0][=Branch1][C][=OH0][Branch1][=Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
CCCCCCCCC(=O)OC[C@@H](O)CO
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KLANPAPLGLMGFGMTTILLNLHNAGFFALDGIILAMGIFYGGIAQIFAGLLEYKKGNTFGLTAFTSYGSFWLTLVAILLMPKMGLTEAPNAQFLGAYLGLWGVFTLFMFFGTLKAARALQFVFLSLTVLFALLAFGNIAGNEAVIHVAGWIGLVCGASAIYLAMGEVLNEQFGRTILPIGEAHLVPRKLANPAPLGLMGFGMTTILLNLHNAGFFALDGIILAMGIFYGGIAQIFAGLLEYKKGNTFGLTAFTSYGSFWLTLVAILLMPKMGLTEAPNAQFLGAYLGLWGVFTLFMFFGTLKAARALQFVFLSLTVLFA...
5YS3_3_k12
0
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s679
P69060
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PPHLAALVLARGGSKGIPLKNIKRLAGVPLIGWVLRAALDAGVFQSVWVSTDHDEIENVAKQFGAQVHRRSSETSKDSSTSLDAIVEFLNYHNEVDIVGNIQATSPCLHPTDLQKVAEMIREEGYDSVFSVVRRHQFRWSEIQKGVREVTEPLNLNPAKRPRRQDWDGELYENGSFYFAKRHLIEMGYLQGGKMAYYEMRAEHSVDIDVDIDWPIAEQRVLRFGYFGKPPHLAALVLARGGSKGIPLKNIKRLAGVPLIGWVLRAALDAGVFQSVWVSTDHDEIENVAKQFGAQVHRRSSETSKDSSTSLDAIVEFLNYH...
1QWJ_1_k12
1
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174
Q3Z5R3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PTA_1_k12
0
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753
P22441
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3ZBU_2_k12
0
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978
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Nc1ccc(C(=O)O)cc1
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8SCD_1_k12
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174
P22455
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4J0R_1_k12
0
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s451
Q01198
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4YAG_1_k12
1
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176
P65556
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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2FKB_2_k12
0
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s597
Q6P988
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2WHQ_5_k12
2
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5288834
P0DTD1
[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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5LEA_1_k12
0
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12000813
P20273
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5VKM_6_k12
0
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s968
P06276
[PH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][Branch1][Ring1][OH0][H][OH0][CH2][CH3]
CCOP(O)NC
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2WIG_3_k12
0
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4469805
P42330
[CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][Branch1][CH0][Ring1][=Branch2][=OH0][NH0][Branch1][C][CH3][CH0][Branch1][C][CH3][=CH0][Ring1][=Branch2][CH2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
COC1=CC(=O)c2c(c(COc3ccccc3)c(C)n2C)C1=O
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1KBO_2_k12
1
-8.5
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89574115
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6PII_1_k12
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445318
Q97U28
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3M77_1_k12
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79025
Q8CDM1
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5A8O_2_k12
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444205
P0DTC2
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8EL2_1_k12
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8172
P28720
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6FSO_6_k12
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160907
P08709
[C@@H1][Branch1][#Branch1][CH2][CH0][=Branch1][C][=OH0][OH1][Branch1][Ring1][OH0][H][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][CH3]
C[N+](C)(C)C[C@@H](O)CC(=O)O
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5N3N_3_k12
0
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8200
P08684
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4ETJ_2_k12
0
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s63
P10372
[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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5G5I_1_k12
0
-4.2
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85560104
G1T7U7
[OH0][Branch1][P][CH0][=CH1][CH1][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][#Branch2][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][Branch2]
O=C(O)c1cccc(OC(=O)c2cccc(O)c2)c1
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MGARLITGGTVYTADAQESVHARGAVLTVDDKVVAVGPAVEVEQAVQALDPAVRAELRRLDASRMMVLPGFVNAHWHEMFAMGFTMRGALRPPSDRADQVAFMGGGGDMHQISATFDRFDGLIEAMTEDEARAIAEYSMWIQLRGGVTTLGDMGSLNRPLAMVEAARRLGMRFSASTWASDAVLAPDRSRFLRTRDADTVLASFEALLGAVAADPTGRIRCRPNVSYVTNMTDELARGMAELVERHDLPFATHVGALRNEADAMRAYHGETGVRRLAEAGLVDERLMAGHSAFLDDQEQKLMLAGRAHISHSPGKYGPSG...
6SJ4_2_k12
1
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723
P9WPP1
[CH1][=Branch1][Branch2][=CH1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)C=CC(=O)O
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HVGTFENITAAPADPILGLADLFRADERPGKINLGIGVYFDETGKCPVLTSVKKAEQYLLENETTKSYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRANYSNPPAHGASVVATILSNDALRAIWEQELTDMRQR...
8E9S_1_k12
2
-5.6
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444205
P36845
[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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DVSFRLSGADPRSYGMFIKDLRNALPFREKVYNIPLLLPSVSGAGRYLLMHLFNYDGKTITVAVDVTNVYIMGYLADTTSYFFNEPAAELASQYVFRDARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDSAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSLATISLENSWSGLSKQIQLAQGNNGIFRTPIVLVDNKGNRVQITNVTSKVVTSNIQLLLNTRN
6LP0_1_k12
0
-4.7
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445675
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