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
90655273
H8WR05
[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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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
5S4T_2_k12
2
-5
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8172
P24826
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8JRD_3_k12
0
-3.4
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s689
O66841
[C@@H1][Branch2][Ring1][=Branch2][NH0][Branch2][Ring1][Ring2][CH0][=Branch1][C][=OH0][OH0][C@H1][CH2][CH2][C@@][Branch1][C][FH0][Branch1][C][FH0][CH2][CH2][Ring1][Branch2][H][Branch1][#Branch1][CH2][C@H1][Branch1][C][CH3][CH3][CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][C@@H1][Branch1][#C][CH2][C@H1][CH0][=Branc...
CC(C)C[C@@H](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
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6VH1_1_k12
1
-7.7
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11705720
Q3ZBT1
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O=C(O)[C@@H]1CSc2c(C3CC3)c(Cc3cccc4ccccc34)c(CN3CCOCC3)c(=O)n21
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AVSLDRTRAVFDGSEKSMTLDISNDNKQLPYLAQAWIENENQEKIITGPVIATPPVQRLEPGAKSMVRLSTTPDISKLPQDRESLFYFNLREIPPRSEKANVLQIALQTKIKLFYRPAAIKTRPNEVWQDQLILNKVSGGYRIENPTPYYVTVIGLGGSEKQAEEGEFETVMLSPRSEQTVKSANYNTPYLSYINDYGGRPVLSFICNGSRCSVKKE
2XG4_2_k12
2
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753
Q00704
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3VSN_1_k12
0
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174
P29474
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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DLLVPKLTASVTDGAVGVTVDAPVSVTAADGVLAAVTMVNDNGRPVAGRLSPDGLRWSTTEQLGYNRRYTLNATALGLGGAATRQLTFQTSSPAHLTMPYVMPGDGEVVGVGEPVAIRFDENIADRGAAEKAIKITTNPPVEGAFYWLNNREVRWRPEHFWKPGTAVDVAVNTYGVDLGEGMFGEDNVQTHFTIGDEVIATADDNTKILTVRVNGEVVKSMPTSMGKDSTPTANGIYIVGSRYKHIIMDSSTYGVPVNSPNGYRTDVDWATQISYSGVFVHSAPWSVGAQGHTNTSHGCLNVSPSNAQWFYDHVKRGDIV...
8A1J_3_k12
0
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1060
P38913
[CH0][=Branch1][C][=OH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][OH0][H]
CC(=O)C(=O)O
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4EXO_1_k12
0
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446426
A7LXU3
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OC[C@H]1O[C@@H](S[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
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ADYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSDYSYSVKASILAGLDMIMVPN...
6JGR_4_k12
1
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s1096
P16544
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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8A8K_2_k12
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25632809
P00415
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6Q2Q_1_k12
1
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45088834
Q01063
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CN1CCC[C@H]1C1=CC=CNC1
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7BNE_2_k12
1
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174
Q13630
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4BL5_3_k12
0
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s171
O14786
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6FMF_2_k12
1
-7.5
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73229442
P0C0Y9
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COC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C
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1RQK_4_k12
1
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753
Q92835
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MPTPSMEDYLERIYLLIEEKGYARVSDIAEALEVHPSSVTKMVQKLDKSDYLVYERYRGLILTAKGKKIGKRLVYRHDLLEDFLKMIGVDSDHIYEDVEGIEHHLSWDAIDRIGDLVQYFQEDPSRLNDLREVQKKN
6KTA_1_k12
0
-2.6
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174
Q06187
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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YGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCWVNDQGVVKVSDFGLSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
8GC8_1_k12
0
-2.8
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138115392
A0A9J9HGY6
[NH0][Branch1][C][H][Branch2][Ring1][#Branch1][CH0][=CH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][Ring1][Branch2][=CH1][CH1][=CH1][Ring1][N][CH2][CH2][CH2][CH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2]
O=C1NC(=O)c2c(NCCCc3ccc(O)cc3O)cccc21
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MKGDKKVIQHLNKILGNELIAINQYFLHSRMWNDWGLKRLGAHEYHESIDEMKHADKLIERILFLEGLPNLQDLGKLLIGENTQEMLQCDLNLELKATKDLREAIVHCEQVHDYVSRDLLKDILESEEEHIDYLETQLGLIQKVGLENYLQSHMHEMKGDKKVIQHLNKILGNELIAINQYFLHSRMWNDWGLKRLGAHEYHESIDEMKHADKLIERILFLEGLPNLQDLGKLLIGENTQEMLQCDLNLELKATKDLREAIVHCEQVHDYVSRDLLKDILESEEEHIDYLETQLGLIQKVGLENYLQSHMH
6NLL_2_k12
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5288845
P00327
[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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3T9G_1_k12
0
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174
P04637
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6SI2_1_k12
0
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s1090
P26836
[CH2][Branch2][Ring2][=Branch1][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Ring1][N][=OH0][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH1]...
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2UXK_4_k12
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P9WG49
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5281
Q6J4G7
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7O8G_1_k12
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8117
O28126
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4X4R_3_k12
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42627697
Q9X0Z6
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3IIX_2_k12
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5288845
P00327
[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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6CXX_1_k12
0
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439353
P11838
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
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7S49_1_k12
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439162
P9WMW9
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4Y7G_1_k12
2
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445184
P04963
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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2J18_1_k12
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8QJQ_1_k12
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444205
Q2F4V2
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2DU1_3_k12
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s193
Q9Z2X8
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CC1=CC(O)=C2C=C(F)C=CC2N1
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7OFD_2_k12
2
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444205
Q22000
[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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3K43_1_k12
0
-4
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8172
767106
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3V39_2_k12
0
-3.9
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679
Q5AUN2
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
6RON_1_k12
0
-2.1
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439846
P03951
[C@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@H](O)CO
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RARNVRSHTGEYAPDILVVGSCFLDYVGYVDHMPQVGETMHSVSFHKGFGGKGANQAVAAGRLGAKVAMVSMVGTDGDGSDYIKELERNGVDTAYMFRTGKSSTGLAMILVDTKSSNNEIVICPNATNHFTPELLRAQTNNYERILHTGLKYLICQNEIPLPTTLDTIKEAHSRGVYTVFNSAPAPKPAEVEQIKPFLPYVSLFCPNEVEATLITGVKVTDTESAFSAIKALQQLGVRDVVITLGAAGFVLSENGAEPVHVTGKHVKAVDTTGAGDCFVGSMVYFMSRGRNLLEACKRANECAAISVTRKGTQLSYPHPS...
6A8B_1_k12
0
-3
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1174
P30822
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][#Branch2]
O=c1cc[nH]c(=O)[nH]1
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AGAQDFVPHTADLAELAAAAGECRGCGLYRDATQAVFGAGGRSARIMMIGEQPGDKEDLAGLPFVGPAGRLLDRALEAADIDRDALYVTNAVKHFKFTRAAGGKRRIHKTPSRTEVVACRPWLIAEMTSVEPDVVVLLGATAAKALLGNDFRVTQHRGEVLHVDDVPGDPALVATVHPSSLLRGPKEERESAFAGLVDDLRVAADV
8IIE_1_k12
2
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64960
Q9HKI3
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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1Z32_1_k12
2
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s1019
O55173
[CH0][Branch1][#Branch2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH1][=CH0][Branch2][Ring1][=Branch1][CH1][CH1][=CH0][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][NH0][Ring1][N][H][CH1][=CH1][Ring2][Ring1][#Branch2]
C1=C(N2CCOCC2)NNC1c1ccc(Oc2ccccc2)cc1
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2XTB_1_k12
1
-8.2
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174
P00396
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PIVQNQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFSALSCGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNAATETLLVQNANPDCKTILKALGPGATLEEMMTACQ
8QUX_1_k12
0
-2.8
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356
Q9R1E6
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCC
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WTNTSGSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIRVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLKLHRCVNVIFVGDHGMEDVTCDRTE...
3NKN_6_k12
2
-5.2
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444205
Q9ZMY2
[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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PWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTADLVALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAPPRINVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWTDYLYLTVGGTLSNAGISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQFGVITRARIAVEPAPARARWVRLVYTDFAAFSADQERLTAPRPASFGPMSYVEGSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYDNATAAAAAVDQELASVLGTLS...
3KJM_1_k12
0
-4.5
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177
P16581
[CH1][=Branch1][C][=OH0][CH3]
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5GGI_2_k12
0
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444205
Q5SIY4
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4GKO_1_k12
0
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753
833887
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5ZER_2_k12
0
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4UVP_1_k12
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311
P36649
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2FQG_1_k12
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174
O28017
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3E10_1_k12
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753
Q58018
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8J0R_1_k12
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753
Q3Z326
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4M0H_1_k12
0
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s705
Q99036
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OS(O)(O)CCCNC1CCCCC1
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6IL3_2_k12
0
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s732
Q498M4
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C=CC(=O)NCCCCC1NC=C(CO)N1
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GSKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
6PGF_1_k12
2
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5288834
P9WG47
[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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3IFZ_1_k12
0
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92209481
Q9ULK0
[C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2][CH2][C@@H1][Ring2][Ring1][Branch1][OH0][H]
O=c1ccn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]1
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HMKIDILDKGFVELVDVMGNDLSAVRAARVSFDDEERDRHLIEYLMKHGDETPFEHIVFTFHVKAPIFVARQWFRHRIASYNELSGRYSKLSYEFYIPSPERLEGYKTTIPPERVTEKISEIVDKAYRTYLELIESGVPREVARIVLPLNLYTRFFWTVNARSLMNFLNLRADSHAQWEIQQYALAIARIFKEKCPWTFEAFLKYAYKGDILKEVQVHMKIDILDKGFVELVDVMGNDLSAVRAARVSFDKDEERDRHLIEYLMKHGDETPFEHIVFTFHVKAPIFVARQWFRHRIASYNELSGRYSKLSYEFYIPSPER...
4KAS_2_k12
2
-6.8
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135074
P02699
[C@@H1][Branch1][=Branch2][SH0][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][#Branch1]
CCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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MNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAAQQQESATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVTT...
2PED_3_k12
0
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7041
P9WJF1
[CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][OH0][CH3]
COc1cccc(OC)c1O
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RPDLAWLDEVTMTQLERNPYEVYERLRAEAPLAFVPVLGSYVASTAEVCREVATSPDFEAVITPAGGRTFGHPAIIGVNGDIHADLRSMVEPALQPAEVDRWIDDLVRPIARRYLERFENDGHAELVAQYCEPVSVRSLGDLLGLQEVDSDKLREWFAKLNRSHTNAAVDENGEFANPEGFAEGDQAKAEIRAVVDPLIDKWIEHPDDSAISHWLHDGMPPGQTRDREYIYPTIYVYLLGAMQEPGHGMASTLVGLFSRPEQLEEVVDDPTLIPRAIAEGLRWTSPIWSATARISTKPVTIAGVDLPAGTPVMLSYGSAN...
6HQR_1_k12
0
-4.9
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s731
A0R618
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1M75_2_k12
1
-7.6
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753
P28720
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MIEAILFDVDGTLAETEELHRRAFNETFAALGVDWFWDREEYRELLTTTGGKERIARFLRHQKGDPAPLPIADIHRAKTERFVALMAEGEIALRPGIADLIAEAKRAGIRLAVATTTSLPNVEALCRACFGHPAREIFDVIAAGDMVAEKKPSPDIYRLALRELDVPPERAVALEDSLNGLRAAKGAGLRCIVSPGFYTRHEEFAGADRLLDSFAELGGLAGLDL
4UAR_1_k12
0
-4.4
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s74
P06010
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
GdFdSdFpEdLdTdEpQvQlKvEvFlQlAvTlAlRqKvFlAlRpEvEpIqIqPvVcAvAlEvYcDfRvTvGlEaYaPpVvPvLsLlKqRvAcWlEvLsGlLlMaNlTqHcIqPdEvSvFqGpGhLvGnLdGfIlIlDsSnClLsIsTqElEsLnAlYlGrCpTvGlVnQsTvAlIrElAqNqTvLlGfQcVqPlLcIvIpGfGaNdYpQvQvQcKnKpYvLvGnRvMvTnEvEdPsLaMgCeAwYeCfVqTaEaPpGvAdGdSlDhVsAlGpIaKaTwKeAwEdKdKdGdDqEkYiIwItNwGdQkKtMfWfIiTwNcGq...
GFSFELTEQQKEFQATARKFAREEIIPVAAEYDRTGEYPVPLLKRAWELGLMNTHIPESFGGLGLGIIDSCLITEELAYGCTGVQTAIEANTLGQVPLIIGGNYQQQKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPASKAFTGFIVEADTPGVQIGRKEINMGQRCSDTRGIVFEDVRVPKENVLTGEGAGFKIAMGTFDKTRPPVAAGAVGLAQRALDEATKYALERKTFGKLLAEHQGISFLLADMAMKVELARLSYQRAAWEIDSGRRNTYYAS...
1UDY_1_k12
1
-13.5
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445184
P00798
[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
AdAdSkGfVkAwTkNwTfPaTdApNlDsEqEfYiIwTtPwVkTaIwGqGrTfTiLwNtLaNgFeDkTlGpSaAwDaLaWeVfFeSaTpElLePdAvSvQlQcSpGlHgSgVhYdNyPcSvAvTfGwKaEfLpSpGpYkTkWfSkIdSaYdGdDvGgSwSiAwSiGaNgVwFtTfDtSwVmTdVgGrGnVdTiAqHhGrQaAiVyQhAyAtQnQdItSdApQvFsQsQpDdTsNnNgDgGyLhLqGyLnAfFaSqSvIrNaTgVmQpPpQdStQgTgTgFpFlDvTrVcKqSvSvLaAcQaPsLkFwAkVwAaLdKaHgQr...
AASGVATNTPTANDEEYITPVTIGGTTLNLNFDTGSADLWVFSTELPASQQSGHSVYNPSATGKELSGYTWSISYGDGSSASGNVFTDSVTVGGVTAHGQAVQAAQQISAQFQQDTNNDGLLGLAFSSINTVQPQSQTTFFDTVKSSLAQPLFAVALKHQQPGVYDFGFIDSSKYTGSLTYTGVDNSQGFWSFNVDSYTAGSQSGDGFSGIADTGTTLLLLDDSVVSQYYSQVSGAQQDSNAGGYVFDCSTNLPDFSVSISGYTATVPGSLINYGPSGDGSTCLGGIQSNSGIGFSIFGDIFLKSQYVVFDSDGPQLGFA...
1BXQ_2_k12
0
-3.1
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[0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0...
31291
P11597
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC=O
PdAaKqTdMlEvEvAvSvKpRdSdYdQpFqWcDvTvQfPfVfPdKdLrGpEdVfVfNdTdHwGwPfVrEdPdDqKdDpNdIfRdQpEdPaYdTdLdPpQpGqFkTdWkDdAfLqDdLlGvDpRvGvVsLlKvElLlYqTvLqLqNqEqNwYnVdEaDdDpDvNrMfFkRgFwDrYqSdPsEvFqLcLcWlAvLqRpPfPpGqWhLdPrQvWqHfCiGwVmRaVgVnSpSpRrKrLtVfGfFtIkSgAwIdPwAfNfIkHfIaYaDpTdEtKaKiMaViEeIiNdFdLgCtVgHhKpKvLcRpSpKpRcVvAsPsVsLnIv...
PAKTMEEASKRSYQFWDTQPVPKLGEVVNTHGPVEPDKDNIRQEPYTLPQGFTWDALDLGDRGVLKELYTLLNENYVEDDDNMFRFDYSPEFLLWALRPPGWLPQWHCGVRVVSSRKLVGFISAIPANIHIYDTEKKMVEINFLCVHKKLRSKRVAPVLIREITRRVHLEGIFQAVYTAGVVLPKPVGTCRYWHRSLNPRKLIEVKFSHLSRNMTMQRTMKLYRLPETPKTAGLRPMETKDIPVVHQLLTRYLKQFHLTPVMSQEEVEHWFYPQENIIDTFVVENANGEVTDFLSFYTLPSTIMNHPTHKSLKAAYSFYN...
6SKJ_1_k12
1
-7.2
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Q8JUX6
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O26153
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8U0K_2_k12
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5288834
Q24451
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s763
Q99720
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5HK1_2_k12
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s1067
Q9RZA4
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1KE6_1_k12
1
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174
Q9I6R6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6HLY_2_k12
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8117
P60016
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5U3S_2_k12
0
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676158
P29984
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7YY8_2_k12
2
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s422
P9WPA7
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N[C@@H]1NC(=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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EPSPYVEFDRRQWRALRMSTPLALTEEELVGLRGLGEQIDLLEVEEVYLPLARLIHLQVAARQRLFAATAEFLGEPQQNPDRPVPFIIGVAGSVAVGKSTTARVLQALLARWDHHPRVDLVTTDGFLYPNAELQRRNLMHRKGFPESYNRRALMRFVTSVKSGSDYACAPVYSHLHYDIIPGAEQVVRHPDILILEGLNVLQTGPTLMVSDLFDFSLYVDARIEDIEQWYVSRFLAMRTTAFADPESHFHHYAAFSDSQAVVAAREIWRTINRPNLVENILPTRPRATLVLRKDADHSINRLRLRKL
3AF0_2_k12
1
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753
P61258
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5YCO_1_k12
0
-3.2
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8761
P0A2K1
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O=C(O)CN(CCO)CCO
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753
P56470
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4YLZ_2_k12
0
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5757
O15540
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C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
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7NEL_4_k12
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1122563
P00327
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COCC(=O)Nc1cccc(NC(C)=O)c1
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GETTDGVYRVMTRRLLGSTQVGVGVMQEGVFHTMWHVTKGAALRSGEGRLDPYWGDVKQDLVSYCGPWKLDAAWDGLSEVQLLAVPPGERAKNIQTLPGIFKTKDGDIGAVALDYPAGTSGSPILDKCGRVIGLYGNGVVIKNGSYVSAITQGKRE
7H2R_2_k12
2
-5.2
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s1000
Q08DD1
[CH2][C@H1][Branch1][N][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@H1][OH0][CH2][C@H1][Branch1][=Branch1][C@@H1][Ring1][Branch1][OH0][H][OH0][Ring1][P]
O[C@@H]1[C@@H]2OC[C@H]1OC[C@@H]2OS(O)(O)O
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SKPNIVLIFADDAGFGDFGFQGSTQLKTPNLDKLAQSGVRFTQGYVSDSTSGPSRAGLMTGKYQQRFGYEEINVPGFMSGNSALKGADMGLPLDQKTMGDYLKEQGYKTAVFGKWHLGDADRFHPLKRGFDTFLGFRGGDRSYFNYSEQEMKNGNKHFFDKKLERDFGNYEEPKEYLTDVLGKEAAKYIEQNKDEPFFIYLAFNAVHTPLESDPKDLAKFPNLTGKRKELAAMTLGLDRASGYVLDKLKELGLDDNTIVVFSNDNGGPSDKNASNNAPLAGTKSNQLEGGIRVPFLISWPKHIKPGSTYDYPVSTLDLLP...
6PSO_2_k12
2
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448009
O34374
[C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Branch1][CH2][CH2][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
NC(CCO)(CCO)CCO
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AQWEFHPGHFWMRGKRPDKIVDYDEELQLWNVYGYPESAAILSNPKVFSSDTMRLDPIKLDEAIVEGDFAHTDPPKHRRLRGLVDHAFTPSLVAKMESRVHGIIHELLDGVEGKSQFDLVAEFAAPLPLIMISDLLGVPESDRALFRQWMDKMLDGSEKFESPETVLEQEEELHKELELLWEMRDYWHERAAESRKRPREDLISQLVHAEVDGQKLNDSQISNIANRLLVNGHLTTAMLIANTMLCLDAFSDQDARVRADRSLVPALLEESMRYMSPICGVGRATNSEVEVAGTVIPKDQLLLVWTGAANRDERQFEKPD...
5Z9J_1_k12
0
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3018636
O52866
[C@H1][Branch1][Ring1][OH0][H][CH2][CH2][C@H1][Branch1][Ring1][CH1][=CH2][CH2][CH2][Ring1][#Branch2]
C=C[C@H]1CC[C@H](O)CC1
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5TNJ_1_k12
2
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s316
P0DTC1
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CC1=C(CN)[C@@H](c2ccc(Cl)cc2Cl)N2C=C(C(=O)N3CCOCC3)NC2N1
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3NOX_1_k12
1
-8
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753
Q16539
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ATPLTSLGSERAMFHGKHQPGITTPMQARGHLVAFDLAAGAGRKEAAALLRRWSDTARRLMAGEPAGSRDTDVARDAGPSSLTVTFGFGHSFFGRTGLEEQRPVALDPLPDFSSDHLDKNRSNGDLWVQIGADDALVAFHALRAIQRDAGAAARVRWQMNGFNRSPGATAHPMTARNLMGQVDGTRNPKPGEADFDRRIFVPEEPAWMANGSYVVVRRIRMLLDDWEELSLKAQEDVIGRRKSDGAPLSGGSGATESTEMDLEKTDGSGELVVPINAHARITRPDQNGGAAMVRRPFSYHDGFDADGVPDAGLLFVCWQA...
4GT2_1_k12
0
-4.1
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s646
P39900
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1...
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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
CdPaAeAeVeIqTaGqGlAlRdRfIlGsHvSlIlAqVvRvLvHlQvQvGvFyRqVyVeVyHeYhRaHpSpEpGvAsAqQvRvLsVqAvEvLsNcAvAvRpAnGlSsAyVhLyChKyGdDaLqSfLaSdSpScLlLlDvCsClElDvIsIlDvCvSrFcRvAsFpGvRhChDaVeLyVeNlNdAfSaAdYdYdPfTdPaLpLpPdKvPpIpDvArQvVlArErLhFlGrSsNlAaVvAsPlLvFsLnIlRvAsFnAlRvRpQdNlLhSeVyVeNyLeCaDaApMcTlDvLvPpLdPhGrFrCvVsYnTsMvAsKrHvAnLn...
CPAAVITGGARRIGHSIAVRLHQQGFRVVVHYRHSEGAAQRLVAELNAARAGSAVLCKGDLSLSSSLLDCCEDIIDCSFRAFGRCDVLVNNASAYYPTPLLPKPIDAQVAELFGSNAVAPLFLIRAFARRQNLSVVNLCDAMTDLPLPGFCVYTMAKHALGGLTRAAALELAPRHIRVNAVAPGLSLLPPAMPQETQEEYRRKVPLGQSEASAAQIADAIAFLVSKDAGYITGTTLKVDGGLILARA
1MXF_1_k12
1
-12.2
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1274030
Q15119
[CH2][NH0][Branch1][C][H][CH0][=Branch1][C][=SH0][NH0][Branch1][C][H][CH0][Ring1][Branch2][=OH0]
O=C1CNC(=S)N1
SdIfFkRaCfRpQpCpGgQhTtIwSgRdRpDvWfLfLdPqMaGvGhDrHqEwHdVwVdFaNdPpAvGgMdIiFfRiVwWgCkFgSaLgAiQdGqLkRdLwIdGdAdPwSaGpEpFpSdWpFhKpGqYwDtWwTtIfAiLaCrGnQvCpGgShHgLfGfWiHwYtEaGrGhSvQdPpQrTiFiFtGiLgIgKvDvRrLiAdEdGdPdAd
SIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPA
5OHA_1_k12
0
-4.8
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8117
P11838
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4RYK_1_k12
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s697
Q50LF0
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1VRQ_4_k12
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444865
O14965
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1CQS_1_k12
1
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s529
P0A1V8
[NH0][Branch1][Ring1][CH1][=OH0][C@H1][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH2][CH2][C@@H1][Branch1][S][NH0][Branch1][C][H][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][CH2][Ring2][Ring1][=Branch1]
NC(=O)[C@@H]1CC[C@@H](NOS(O)(O)O)CN1C=O
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GTLERSDWRKFFSEFQAKGTIVVADERQADRAMLVFDPVRSKKRYSPASTFKIPHTLFALDAGAVRDEFQIFRWDGVNRGFAGHNQDQDLRSAMRNSTVWVYELFAKEIGDDKARRYLKKIDYGNADPSTSDYWIEGSLAISAQEQIAFLRKLYRNELPFRVEHQRLVKDLMIVEAGRNWILRAKTGWEGRMGWWVGWVEWPTGSVFFALNIDTPNRMDDLFKREAIVRAILRSIEALPPN
6XJ3_1_k12
2
-6.1
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753
Q8NVG0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7XTV_4_k12
0
-3
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76280730
P27616
[CH0][=Branch1][C][=OH0][CH0][=CH0][Branch2][Ring1][Ring2][CH1][=CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][NH0][Ring1][=C][H][CH0][Branch1][C][FH0][=CH1][CH1][=CH1][Ring2][Ring1][C]
O=c1[nH]c(-c2ccc(Cl)cc2)cc2c(F)cccc12
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GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
4UVX_1_k12
1
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24139
Q8GW72
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6ORF_3_k12
2
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447053
P01909
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6XP6_4_k12
0
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284
Q837Z8
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5ID9_1_k12
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1110
Q5YXD6
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9BZQ_3_k12
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5746306
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2Y98_2_k12
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446996
O52792
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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4C55_1_k12
0
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8200
P0CL66
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3CKA_1_k12
0
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93176
Q47PU3
[NH0][Branch1][C][H][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][SH0][CH2][Ring1][#Branch2]
O=C(O)[C@@H]1CSCN1
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MSVGFIGQLAFALAKGFTAAGVLAAHKIMASLATVSALRKMGVKLTPHNKETVQHSDVLFLAVKPHIIPFILDEIGADIEDRHIVVSCAAGVTISSIEKKLSAFRPAPRVIRCMTNTPVVVREGATVYATGTHAQVEDGRLMEQLLSSVGFCTEVEEDLIDAVTGLSGSGPAYAFTALDALADGGVKMGLPRRLAVRLGAQALLGAAKMLLHSEQHPGQLKDNVSSPGGATIHALHVLESGGFRSLLINAVEASCIRTRELQSMADQNLYFQSMSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASSPDMDLATVSALRK...
6XP2_1_k12
0
-4.5
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154585751
P43133
[CH0][=CH0][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][=Branch1][C@@H1][CH2][C@@H1][Branch1][N][CH0][=Branch1][C][=OH0][NH0][Branch1][Ring1][CH2][CH3][CH2][CH3][CH2][NH0][Branch1][C][CH3][C@@H1][Ring1][=C][CH2][CH0][Ring2][Ring1][Branch1][=CH1][NH0][Ring2][Ring1][Branch2][H]
CCN(CC)C(=O)[C@@H]1C[C@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
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QEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTASIMHLCAISLDRYVAIQNPISRFNSRTKAFLKIIAVWTISVGISMPIPVFGLSKVFKEGSCLLADDNFVLIGSFVSFFIPATIMVITYFLTIKSLQKEATMQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYASSAVNPLVYTLFNKTYRSAFSRYIQCQYADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQK...
6WGT_4_k12
1
-10.4
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