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
s611
P12499
[CH0][Branch1][P][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH1][=CH0][Branch2][Ring1][Branch2][C@@H1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][Branch2][NH0][Branch1][C][H][CH2][NH0][Ring1][=Branch1][H][CH1][=CH1][Ring2][Ring1][=N]
N[C@@H](c1ccccc1)c1ccc([C@@H]2NCNC3=C2NCN3)cc1
SdVvKvEvFvLlAvKvAqKlEvDqFlLvKvKcWlEvNpPpAdQaNaTpAdHdLpDvQqFkEaRwIdKaTwLqGdTdGdSlFqGfRtVwMtLwViKaHgMnEvTvGrNaHiYwAiMkKtIkLgDwKvQvKsVcVvKvLvKvQlIlEvHlTvLvNqEqKlRsIrLlQcArVhNdFaPpFqLaTwKrLfEpFdSwFyKdDaNqStNiLtYiMtViMtEhYdAaPqGqGgEfMlFvSlHvLlRlRvIvGqRaFdSaElPvHqAlRlFlYqAlAlQvIlVlLvTvFlEvYnLqHvSsLsDqLkIaYqRaDeLdKdPsEnNqLwMg...
SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEE...
2UVZ_1_k12
1
-10
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753
P00698
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8D8C_1_k12
0
-3
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s651
Q69Z98
[CH0][Branch2][Ring1][Branch1][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][N][=CH0][Branch1][C][CH3][CH0][Branch2][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][N][C@H1][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH1][=CH1][Ring...
COc1cc(C2=C(C)C(c3ccc(C4CCN(C)CC4)cc3)=CNC2)cc(OC)c1OC
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RTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S7Z_2_k12
2
-6.9
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s727
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s17
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OCCN1CCN(CCS(O)(O)O)CC1
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6XC0_1_k12
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0
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P12044
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4Z7J_2_k12
0
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753
O43353
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4Q3T_1_k12
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447053
P06276
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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7AWH_4_k12
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88976978
Q86Z14
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5VAN_2_k12
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s425
Q9HFE4
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CC(C)C1ONC(c2c(Cl)cccc2Cl)=C1COc1ccc(-c2ccc3[nH]c(C(=O)O)cc3c2)cc1
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3RVF_1_k12
1
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284
P27882
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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6EEJ_1_k12
0
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149476346
P41362
[CH0][=Branch1][C][=OH0][NH0][Branch2][Ring1][C][C@@H1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH2][CH2][Ring1][=Branch2][CH1][Branch1][Ring1][OH0][H][CH0][=CH0][Ring1][P][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
O=C1CC[C@H](N2C(=O)c3ccccc3C2O)C(=O)N1
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6R0U_3_k12
1
-9.1
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753
P00734
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
6T54_3_k12
0
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3U67_1_k12
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Q6WY08
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O=P(O)(O)OC[C@@H](O)[C@H](O)[C@H](O)CCO
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3S1V_1_k12
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A0A0E4AFG7
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OCC(O)CO
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GSARDDVLIGDAGANVLNGLAGNDVLSGGAGDDVLLGDEGSDLLSGDAGNDDLFGGQGDDTYLFGVGYGHDTIYESGGGHDTIRINAGADQLWFARQGNDLEIRILGTDDALTVHDWYRDADHRVEIIHAANQAVDQAGIEKLVEAMAQY
5CVW_2_k12
0
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444205
P0DOX7
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5JW3_2_k12
0
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753
P24941
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2RI7_2_k12
0
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8117
Q11CV9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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VPTVVGIPDGTAVIGRSFRVSIPTDLIASSGEIIKVSAAGKEALPSWLHWDPHSHILEGLPLDTDKGVHYISVSAARLGANGSHVPQTSSVFSIEVYPEDHNEPACAADEPVTVLTVILDADLTKMTPKQRIDLLNRMQSFSEVELHNMKLVPVVNNRLFDMSAFMAGPGNAKKVVENGALLSWKLGCSLNQNSVPDIRGVETPAREGAMSAQLGYPVVGWHIANKKPT
5N30_1_k12
0
-3.7
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2215605
P32357
[CH1][=CH1][CH0][Branch1][C][BrH0][=CH1][CH0][Branch1][#Branch2][CH2][NH0][Branch1][C][H][CH2][CH2][OH0][H][=CH1][Ring1][=C]
OCCNCc1cccc(Br)c1
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MNTVPFTSAPIEVTIGIDQYSFNVKENQPFHGIKDIPIGHVHVIHFQHADNSSMRYGYWFDCRMGNFYIQYDPKDGLYKMMEERDGAKFENIVHNFKERQMMVSYPKIDEDDTWYNLTEFVQMDKIRKIVRKDENQFSYVDSSMTTVQENELSDPAHSLNYTVINFKSREAIRPGHEMEDFLDKSYYLNTVMLQGIFKNSSNYFGELQFAFLNAMFFGNYGSSLQWHAMIELICSSATVPKHMLDKLDEILYYQIKTLPEQYSDILLNERVWNICLYSSFQKNSLHNTEKIMENKYPELL
7FNT_1_k12
2
-5
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s172
Q09138
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][NH0][CH0][=Branch1][#Branch2][=CH1][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][NH0][Ring1][N][H]
CC1NNC2=CNCCN21
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MGPGFDFAQAIMKKNTVIARTEKGEFTMLGVYDRVAVIPTHASVGEIIYINDVETRVLDACALRDLTDTNLEITIVKLDRNQKFRDIRHFLPRCEDDYNDAVLSVHTSKFPNMYIPVGQVTNYGFLNLGGTPTHRILMYNFPTRAGQCGGVVTTTGKVIGIHVGGNGAQGFAAMLLHSYFTD
7GPN_1_k12
0
-4
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1UHB_1_k12
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444205
P01857
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5V4E_1_k12
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445395
P9WFB9
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3GZ3_1_k12
1
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s591
Q6V1X1
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3GPC_1_k12
1
-8.8
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445184
P49424
[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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1GW1_3_k12
0
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753
P23687
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2XDW_1_k12
0
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s102
Q83JC4
[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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TKPHVNVGTIGHVDHGKTTLTAAITTVLAKTYGGAARAFDQIDNAPEEKARGITINTSHVEYDTPTRHYAHVDCPGHADYVKNMITGAAQMDGAILVVAATDGPMPQTREHILLGRQVGVPYIIVFLNKCDMVDDEELLELVEMEVRELLSQYDFPGDDTPIVRGSALKALEGDAEWEAKILELAGFLDSYIPEPERAIDKPFLLPIEDVFSICGRGTVVTGRVERGIIKVGEEVEIVGIKETQKSTCTGVEMFRKLLDEGRAGENVGVLLRGIKREEIERGQVLAKPGTIKPHTKFESEVYILSKDEGGRHTPFFKGYR...
5MI8_3_k12
0
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445395
Q92PC8
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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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2ISJ_1_k12
1
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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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3U2V_1_k12
0
-2.6
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s195
P60517
[NH0][Branch1][C][H][NH0][Branch1][C][H][C@@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][OH0][CH1][Ring1][=N][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC1NN[C@@H](c2ccccc2)O1
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VRQVSKHAFSLKQLDNPARIPPCGWKCSKCDMRENLWLNLTDGSILCGRRYFDGSGGNNHAVEHYRETGYPLAVKLGTITPDGADVYSYDEDDMVLDPSLAEHLSHFGIDML
6DXT_2_k12
2
-6.1
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s510
P03367
[C@H1][Branch2][Ring2][Ring2][CH2][NH0][CH2][C@H1][Branch1][=Branch2][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][CH0][=CH0][Branch1][#Branch2][CH1][=CH1][CH0][Branch1][C][FH0][=CH1][Ring1][#Branch1][S@@][Ring1][S][=Branch1][C][=OH0][=OH0][Branch2][Ring1][=N][C@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1]...
CC(C)(C)[C@@H]1Cc2cc(F)ccc2S(=O)(=O)N(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)C1
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4MC1_1_k12
1
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s575
B0V8G0
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch2][Ring1][=Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH2][Ring1][O][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][Branch1][OH0][H]
NC1=CCN([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C(=O)N1
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5Y9A_1_k12
2
-5.1
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8117
P0C872
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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EFTFEIEEHLLTLSENEKGWTKEINRVSFNGAPAKFDIRAWSPDHTKMGKGITLSNEEFQTMVDAFK
6JIP_1_k12
0
-2.5
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78432
P00953
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)CO
AdTdApAvEvIvAvApLaPaReQaKeVfEdLfVdDaPfPqFaVgHgAdHdSdQqVaAdEdGdGdPaKhVaVyEeFyTeMwVeIwEdEfKdKwIdVqIfDeDpAvGrTfEiVfHrAaMtAaFtNnGpTwVqPqGhPtLaMaVeVaHaQaDfDhYkLyEkLyTkLyIaNaPaElTvNaTaLdMwHwNaIkDaFwHpAqAfTdGdAcLnGnGgGqGnLpTaEtIdNgPhGvEdKiTdIiLdRiFgKtArThKfPfGfVkFfVkYmHfCiAaPdPpGpMcVrPvWvHnVvVlSsGrMgNiGaAiIyMgVhLrPyRnEgGgLaHd...
ATAAEIAALPRQKVELVDPPFVHAHSQVAEGGPKVVEFTMVIEEKKIVIDDAGTEVHAMAFNGTVPGPLMVVHQDDYLELTLINPETNTLMHNIDFHAATGALGGGGLTEINPGEKTILRFKATKPGVFVYHCAPPGMVPWHVVSGMNGAIMVLPREGLHDGKGKALTYDKIYYVGEQDFYVPRDENGKYKKYEAPGDAYEDTVKVMRTLTPTHVVFNGAVGALTGDKAMTAAVGEKVLIVHSQANRDTRPHLIGGHGDYVWATGKFNTPPDVDQETWFIPGGAAGAAFYTFQQPGIYAYVNHNLIEAFELGAAAHFKVT...
2FJS_2_k12
0
-4.1
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s652
Q6TLJ0
[NH0][Branch2][Ring1][Ring1][CH2][CH0][=CH1][NH0][Branch1][C][H][CH1][CH0][Ring1][=Branch1][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H][CH2][CH2][NH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][CH2][CH2][Ring2][Ring1][=Branch2]
Clc1ccc(N2CCN(CC3=CNC4NC=CC=C34)CC2)cc1
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6IQL_1_k12
1
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445621
Q56F26
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N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
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2VZS_2_k12
2
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284
P17174
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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MDFYYLPGSAPCRSVLMTAKALGIELNKKLLNLQAGEHLKPEFLKINPQHTIPTLVDGDFALWESRAIMVYLVEKYGKTDSLFPKCPKKRAVINQRLYFDMGTLYKSFADYYYPQIFAKAPADPELFKKIETAFDFLNTFLKGHEYAAGDSLTVADLALLASVSTFEVASFDISKYPNVAKWYANLKTVAPGWEENWAGCLEFKKYF
5ZWP_1_k12
0
-2.8
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753
P19821
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LEEAPWPPPEGAFVGFVLSRKEPMWADLLALAAARGGRVHRAPEPYKALRDLKEARGLLAKDLSVLALREGLGLPPGDDPMLLAYLLDPSNTTPEGVARRYGGEWTEEAGERAALSERLFANLWGRLEGEERLLWLYREVERPLSAVLAHMEATGVRLDVAYLRALSLEVAEEIARLEAEVFRLAGHPFNLNSRDQLERVLFDELGLPAIGKTEKTGKRSTSAAVLEALREAHPIVEKILQYRELTKLKSTYIDPLPDLIHPRTGRLHTRFNQTATATGRLSSSDPNLQNIPVRTPLGQRIRRAFIAEEGWLLVALDYSQ...
3M8S_1_k12
0
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s664
P44242
[CH0][=Branch1][C][=OH0][Branch1][=N][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][CH1][NH0][Branch1][C][CH3][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
CN1NC=CC1C(=O)NCc1cccs1
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5QR3_2_k12
0
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439352
Q28811
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7VJI_1_k12
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439709
Q92Z29
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8RFY_1_k12
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8117
521691
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8FUM_2_k12
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s72
Q07869
[NH0][Branch2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][#Branch2][C@@][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH2][C@H1][Branch1][C][CH3][CH3][CH2][C@H1][Branch1][=N][CH0][=CH1][NH0][Bran...
CC(C)C[C@@]1(C(=O)O)C[C@H](C2=CNC=CN2)[C@H](C2NC=CS2)N1C(=O)c1ccc(C(C)(C)C)cc1
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SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVIC...
4JY0_1_k12
1
-9.1
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54579904
E9QYP0
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CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(-c2ccsc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C
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PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF
2XYF_1_k12
1
-9.9
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62551
P29274
[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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Q9Y251
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7B02_4_k12
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11494891
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2NVC_2_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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EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGEAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLV...
7R3C_3_k12
0
-3.9
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753
O07529
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KVIEVELNDDYFNPNVITIPINESTTLLLKNKGKSEHTFTIKKLGIDVVVESGKEKNITVKPKSAGTYELICRYHLLKGMEGKVIVKPIASAKVIEVELNDDYFNPNVITIPINESTTLLLKNKGKSEHTFTIKKLGIDVVVESGKEKNITVKPKSAGTYELICRYHLLKGMEGKVIVK
4HCI_1_k12
0
-2.6
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s572
P45024
[C@@H1][Branch1][N][CH2][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][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=N][O...
NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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6NBJ_2_k12
1
-8.3
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s369
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444205
P01857
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5NSG_1_k12
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Q5LLW6
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5564
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P09211
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174
P02766
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN
7Z60_3_k12
0
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174
I2DBY1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4Z2A_1_k12
0
-2.9
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s92
Q3YV10
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6OXS_1_k12
1
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444205
P17931
[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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4LBM_1_k12
0
-4.5
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8200
P08709
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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DIVLTQSPSSLAVSAGERVTMSCKSSQSLFKSRNQKNYLAWYQQKPGQSPKLLIYWASTRESGVPDRFTGSGSGTDFTLTINGVQAEDLAVYYCKQSYNLRTFGGGTKLELKEVKLVESGGGLVQPGGSLRLSCATSGFTFTDYYMSWVRQPPGKALEWLGFIRNKAKGYTVEYSASVKGRFTISRDNSQSILYLQMNTAEDSATYYCARDGYYVDAMDYWGQGTSVTVSS
3DV4_1_k12
0
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444205
P04963
[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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EEPGSGIGYPYDNNTLPYVAPGPTDSRAPCPALNALANHGYIPHDGRAISRETLQNAFLNHMGIANSVIELALTNAFVVCEYVTGSDCGDSLVNLTLLAEPHAFEHDHSFSRKDYKQGVANSNDFIDNRNFDAETFQTSLDVVAGKTHFDYADMNEIRLQRESLSNELDFPGWFTESKPIQNVESGFIFALVSDFNLPDNDENPLVRIDWWKYWFTNESFPYHLGWHPPSPAREIEFVTSASSAVLAASVTSTPSSLPSGAIGPGAEAVPLSFASTMTPFLLATNAPYYAQDPTLGPND
2J18_2_k12
0
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s204
P43405
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C1=CC2=C(N3CCC[C@@H]3c3ccccc3)C=CNC2N1
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6F23_1_k12
1
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445184
O95711
[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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3B2D_2_k12
0
-4
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s686
Q6B0I6
[C@H1][Branch2][Ring2][O][C@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][NH0][Branch1][=C][CH0][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][NH0][Branch1][C][H][H][H][H][Branch2][Ring2][#Branch1][CH2][CH2][CH0][=...
CC(C)[C@H](NC(=O)CC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)N[C@@H]1C(=O)OCC[C@@H]1C
PdQdIdTdLvWpQdRfPdLkVwTwIkKdIfGpGhQdLiKdEiAaLgLeDdTaGvAaDqDaTwVeLdEeEdNdSdLdPdGdRqWwKdPwKdMwIdGaGdIvGvGgFiIwKtVwRtQkYdDfQqItLwImEqItCnGnHrKiAdItGtTiVhLtVyGtPdTdPpVgNtIyIdGyRpNvLtLcTvQvIvGpChTdLdNdFd
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEENSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
1HEG_1_k12
1
-7.3
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176
P83847
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
FdPvAlRvElFvQlRvDlLlLlDvWvFcAvRvEpRpRdDpLaPpWlRvKpDaRlDaPlYvKsVlWlVvSvSvVlMlLpQaQvTaRdVsEvTvVcIrPvYlFsEvQvFlIcDvRcFvPvTaLlEvAsLlAlDpAdDdEpDfEvVqLlKqAsWcEfGaLsGdYpYsSvRsVsRvNqLsHnAqAqVsKvEcVcKcTvRpYvGvGrKdVqPdDlDdPlDvEvFnScRvLgKgGpVcGdPqYlTsVsGqAqVrLnScLrAnYpGnVdPqEfPaAnVdDdGpNlVlMlRlVvLvScRqLlFvLvVpTaDdDaIpAvKpPvSvTsRv...
FPAREFQRDLLDWFARERRDLPWRKDRDPYKVWVSSVMLQQTRVETVIPYFEQFIDRFPTLEALADADEDEVLKAWEGLGYYSRVRNLHAAVKEVKTRYGGKVPDDPDEFSRLKGVGPYTVGAVLSLAYGVPEPAVDGNVMRVLSRLFLVTDDIAKPSTRKRFEQIVREIMAYENPGAFNEALIELGALVCTPRRPSCLLCPVQAYCQAFAEGVAEELPVKMKKTAVKQVPLAVAVLADDEGRVLIRKRDSTGLLANLWEFPSCETDDGKEKLEQMVGEVELTEPIVSFEHAFSHLVWQLTVFPGRLVHGGPVEEPYRLA...
8DWD_2_k12
0
-2.4
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s786
Q6P9V9
[CH1][=Branch2][Ring1][C][=CH1][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH3]
CCC=CCCCCC=CCCCC=CCCC(=O)OC[C@@H](O)CO
EdFpEpGlRdWfRdVkIaPfHlDvVpLePdDvWlLlKnDaNdDqFlLlLgHiGfHhRtPaPaMaPlSdFlRvAnClFvKvScIcFpRdIfHgTlElTvGlNqIlWvTlHlLvLvGlClVvFvFlLvCvLvGlIvFvYlMlFpRdPdNvIlSlFfVlAhPnLvQqElKnVvVlFlGnLqFlFsLvGlAsInLqClLsSvFlSrWsLvFlHsTrVcYcCsHhSdEsGvVvSnRlLvFsSqKlLsDnYlSlGsIlAlLsLnIlMlGsSlFvVrPlWvLlYcYlSlFcYvCvNhPcQvPvCsFvIvYvLnIvVvIlCvVvLlGs...
EFEGRWRVIPHDVLPDWLKDNDFLLHGHRPPMPSFRACFKSIFRIHTETGNIWTHLLGCVFFLCLGIFYMFRPNISFVAPLQEKVVFGLFFLGAILCLSFSWLFHTVYCHSEGVSRLFSKLDYSGIALLIMGSFVPWLYYSFYCNPQPCFIYLIVICVLGIAAIIVSQWDMFATPQYRGVRAGVFLGLGLSGIIPTLHYVISEGFLKAATIGQIGWLMLMASLYITGAALYAARIPERFFPGKCDIWFHSHQLFHIFVVAGAFVHFHGVSNLQEFRFMIGGGC
6YXF_1_k12
0
-4.7
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753
Q52424
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdVeLeIeLeNeGePaNpLlNqLvLaGqRpRpEdPpEvVfYaGhRhTdThLpEvEnLlEvAvLvCvEcAvWlGqAvEvLqGpLhGhVyVdFyRyQyTyNhYdEpGvQvLlIlEvWcVlQqQcAvHvQvEvGvFhLqAaIyVeLdNaPhGpAlLcTqHlYpSvYvAsLsLlDcAsIlRvAvQhPdLhPaVyVeEyVeHeLqTqNdLqHvAvRdEdEpFsRsRpHhSgVpTnAqPvAsChRpGyIyVdShGhFnGhPsLcSsYvKsLvAvLvVvYvLvAsEvTdLd
MVLILNGPNLNLLGRREPEVYGRTTLEELEALCEAWGAELGLGVVFRQTNYEGQLIEWVQQAHQEGFLAIVLNPGALTHYSYALLDAIRAQPLPVVEVHLTNLHAREEFRRHSVTAPACRGIVSGFGPLSYKLALVYLAETL
2UYG_1_k12
0
-4.1
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s147
P02945
[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][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
EdQvEvSvVvKvEvFvLlAvKvAqKlEvEqFlLvKvKcWlEvSpPpSdQeNdTpAdQdLdDvHqFwDdRwIdKaTwLfGdTaGdSpFfGgRtVwMtLwViKaHrKnEvTpGrNaHiYwAtMkKgIkLgDwKvQvKvVcVvKvLvKvQqIlEvHlTvLlNvEqKrRsInLqQrArVhNdFaPpFqLaVwKhLfEdFhSwFyKdDaNqStNiLtYiMtVtMtEhYdVaPqGqGaEfMqFlSvHvLlRlRvIvGqRaFdSaElPvHqAlRlFlYqAlAlQvIlVlLvTvFlEvYnLcHvSsLnDqLkIaYqRqDeLdKdPsEn...
EQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDY...
6EMA_1_k12
1
-8.2
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s667
P9WPQ5
[C@H1][Branch1][P][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][Branch2][C@@H1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][Ring2][Ring1][Ring2]
O=C(O)C[C@H]1CCC[C@H]1C(=O)c1ccccc1O
GdGwTaIeLaVeVeTfGaTlGwTpGpVqGaKsTlVlVlCvAlAlLlAqSlAlAqRvQvAvGvIaDaVeAaVeCeKePaVeQdTeGqTcAlRvGpDdDdDsLqAvElVsGcRfLqArGvVrTpQrLyAyGyLhAyRyYfPrQhPlMdAqPqAvAvArAcEvHvAvGvMhAfLaPdAaRlDvQvIsVvRvLsIvAvDvLrDdRdPqGgRhLyTyLyVyEyGyArGtGgLfLqVrEdLrAhEpPdGsVqTgLvRlDnVnAcVlDvVvAvAhAaAyLeVyVrVfTaAlDdLpGpTgLvNvHsTvKvLvTnLvEvAvLnAvAvQs...
GGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLVGHGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQI...
6NN0_2_k12
1
-7.1
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s14
Q9H790
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CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O
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MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
5XDQ_6_k12
2
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s246
P29473
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5D0Y_1_k12
1
-11
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8172
Q6WZB0
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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MTAIREIRLSEPESAQAALLALECAQRYAEPDSADFLADAAVLAHDLPRAVRREVERARLDDRLHALVVRGNDVDQDALGPTPPHWRQARTAASRRYGFLLVLYASLLGDVVGWATQQDGRVVTDVLPIEGQEDSQVGSSSSVELGWHTEDAFSPYRADYVGLFSLRNPDSVATTVAGLDPDLVGPAVVDVLFGERFHIRPDNSHLPTHNSGGRLSDYFAGIVEAVENPRAVSILRGHRDAPQLCVDSYFTTAVDGDAEAAGALDTLIKHLGGALYEVVLGPGDVAFLDNRNVVHGRRPFRARFDGTDRWLKRINVTADL...
7YHE_1_k12
2
-5.2
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753
Q57431
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdTaCdKaIfTpAaTfPkRdQfFdQdPfAfLfLqSqTfSaKfWwIwWdTaGcEpNpPvIqPqGfGwSfNdIaIwSaTkRkPkFkRkKdNkIaTwAdPdCpGpKwCwSwVfCkAkTkIkVwVkAeSwDaDaAwHkTwFkYdVkNqGlVhRtIfGdTiGgAtGhFqRqQaGtQdAiLtFiVaAtLaQgPtTtWiNmLmFiAmImAiGgQgNhLhVdAgNrSgPhAtGtImMkAmSwIiLwViHaFiSrDhGgTdSiEdTiFdViTdDdEqSvWiKfTmLaRpAhAhPqPdEvNsFnQrLhPpSpTdNdDcSpNvWgPhStAi...
ATCKITATPRQFQPALLSTSKWIWTGENPIPGGSNIISTRPFRKNITAPCGKCSVCATIVVASDDAHTFYVNGVRIGTGAGFRQGQALFVALQPTWNLFAIAGQNLVANSPAGIMASILVHFSDGTSETFVTDESWKTLRAAPPENFQLPSTNDSNWPSAAVQGAYQNSVWGPPVLPPVLPLRGSNWIWTSDNVNGAAPVGSRAFRKTVNQCTKVAVCATVLIAADDRYTLYVNGATVGSGSSYTVADAYTIPNLHPTFNTFAINATNGGGPAGVIATILITYSDGSNETVVTDASWKAIQTIPQGFQPPLIDEFGWESA...
6T0Q_1_k12
0
-3.2
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753
Q9Y3Q4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
IdTeGaDeAqQeAaNeVeLaReGaAeGqGeAaDeVeLyAeGhGyEhGeDeDyVeLyLhGhGyDhGyDeDyQeLySeGpDhAaGyRaDyReLyYeGlEaAhGyDaDyWeFyFeQdDaAqAqNrAaGhNyLeLhDaGdGhDdGdRaDyTeVyDeFnSaGvAqKfGkVwFeLdSaLqGaKvGaFkAiShLgMvDvEgPrEvTrSiNyVgLyRhNnIhEaNeAyVhGmSyAlReDeDyVeLyIhGgDhAqGeAeNyVeLyNaGdLaAhGyNeDyVeLySeGqGhAhGyDeDyVeLyLaGlDaEhGdSaDyLeLdSeGnDaAaGy...
ITGDAQANVLRGAGGADVLAGGEGDDVLLGGDGDDQLSGDAGRDRLYGEAGDDWFFQDAANAGNLLDGGDGRDTVDFSGAKGVFLSLGKGFASLMDEPETSNVLRNIENAVGSARDDVLIGDAGANVLNGLAGNDVLSGGAGDDVLLGDEGSDLLSGDAGNDDLFGGQGDDTYLFGVGYGHDTIYESGGGHDTIRINAGADQLWFARQGNDLEIRILGTDDALTVHDWYRDADHRVEIIHAANQAVDQAGIEKLVEAM
6SUS_2_k12
0
-2.7
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438459
P02941
[CH0][=CH0][CH0][=Branch1][Branch2][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H][CH1][=CH1][CH0][Ring1][O][=CH1][CH1][=CH1][NH0][Ring1][#C][H]
C1=CNc2c3c(ccc2=C1)=CC=CN3
MdGpGdLdLlFaSdSdLpQvHlCqQvQvGlFvVvIlSlNvElLlRvQvQlQlSvElLvTvSlTlWlDvLlMlLvQvTlRlIvNlLlSvRvSlAqAvRcMlMvMdDdApSdNvQvQhSsSdAhKpTrDpLsLlQvNvAsKvTvTsLlAvQvAsAvAvHsYvAvNvFnKvNpMvTdPdLdPvAlMlAnEvAlSvAvNqVlDvEvKlYvQvRvYlQsAvAlLsAvEvLlIsQvFcLvDvNvGrNnMpDvAvYnFvApQdPvTsQvGvMsQsNvAsLnGvEvAsLsGvNvYsAvRvVsSsEvNvLvYsRvQvTsFrDdMdGpGd...
MGGLLFSSLQHCQQGFVISNELRQQQSELTSTWDLMLQTRINLSRSAARMMMDASNQQSSAKTDLLQNAKTTLAQAAAHYANFKNMTPLPAMAEASANVDEKYQRYQAALAELIQFLDNGNMDAYFAQPTQGMQNALGEALGNYARVSENLYRQTFDMGGLLFSSLQHCQQGFVISNELRQQQSELTSTWDLMLQTRINLSRSAARMMMDASNQQSSAKTDLLQNAKTTLAQAAAHYANFKNMTPLPAMAEASANVDEKYQRYQAALAELIQFLDNGNMDAYFAQPTQGMQNALGEALGNYARVSENLYRQTFD
2LIG_1_k12
1
-9.8
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448077
Q70LM7
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6MFW_2_k12
1
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444205
P71411
[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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7E6Z_2_k12
0
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8117
P0DTC1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
AdAqYkYkQfVfVaPdVqTkAfNfVfYaDaSpDvGrEhKtLlSfYiIaSgQgGgSaViVwWgLfDdKpDvRdKdSaDdDpKqRwLtAfItTfIaSqGhLdStGgYiMtKgTpEvDrLiQdAdLdDdAvSvKpDdFdIdPwYwYwEfSdDqGqHfRfFiYwHiYcVlAdQpNpAdSiIfPtVqAgStHdLdSpDqMgEdVhGpKdKtYfYdSdArDnGqLaHdFtDpGrFhKgLdEdNrPcFqLqFfKpDqLqTlEaAeTfNpYaSaAlEvElLvDlKvVvFcSvLlLvNvIpNpNpSaLlLcErNsKcGsAvTlFlKvEv...
AAYYQVVPVTANVYDSDGEKLSYISQGSVVWLDKDRKSDDKRLAITISGLSGYMKTEDLQALDASKDFIPYYESDGHRFYHYVAQNASIPVASHLSDMEVGKKYYSADGLHFDGFKLENPFLFKDLTEATNYSAEELDKVFSLLNINNSLLENKGATFKEAEEHYHINALYLLAHSALESNWGRSKIAKDKNNFFGITAYDTTPYLSAKTFDDVDKGILGATKWIKENYIDRGRTFLGNKASGMNVEYASDPYWGEKIASVMMKINEKLGGKD
7PL3_1_k12
0
-3.3
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s116
P55245
[CH0][Branch2][Ring1][=Branch2][CH0][=CH1][CH1][=CH0][Branch1][S][CH2][NH0][Branch1][C][H][CH2][CH2][S@@][Branch1][C][CH3][=Branch1][C][=OH0][=OH0][OH0][Ring1][=C][=CH1][CH0][=CH0][Branch2][Ring1][#C][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=C][OH0][CH2][CH0][=CH1][CH0][Branch1][C][FH0][=CH1][CH1][=CH1][Ring...
CS(=O)(=O)CCNCc1ccc(C2=CC3=C(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)NCNC3C=C2)o1
AdLlLaRaIaLdKdEpTvEqFwKdKfIdKaVwLdGaSaGdApFfGfTtVkYgKwGtLwWgIrPvVlKtIaPtVkAiIkKtEwLgRdEaKvAvNcKvElIvLvDvElAlYsVvMqArSpVdDdNdPqHqVaCwRhLfLhGyIwCyLdTdSnTtViQmLtIiTgQfLdMqPlFvGaCfLqLqDvYvVlRlEvHpKvDdNqIdGfSlQlYlLlLlNlWaClVlQsIvAlKvGqMlNvYsLcEvDvRvRqLfVfHqRvDdLdAaAsRnNqVwLgVhKnTdPsQnHgViKhIgTyDnFgGsLsAcKvLvLvGcAlEqEdKpVdPp...
ALLRILKETEFKKIKVLGSGAFGTVYKGLWIPVKIPVAIKELREKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMSNFYRALMDEVVDADEYLI
1XKK_1_k12
1
-10.7
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753
P44539
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdRdDdLdKfGaIfFeSaAaLqLaVfSaFaNaEpDvGqTaIgNdElKvGlLsRlQlIlIlRcHlNlIvDpKpMlKvVgDqGeLyYeVyGqGdSvTrGnEvNnFqMvLdSdTlEvEsKsKlEvIsFlRvIsAnKcDvEnAcKpDvQvIhAaLyIeAyQeVqGaSeVlNdLlKvEsAsVlEvLsGlKqYsAsTvEvLsGpYhDqCaLySeAyVeTqPrFdYpYdKdFdSdFlPvErIsKlHvYsYvDvTvIsIcAvEsTrGvSgNaMyIaVyYaSyIdPpNhMaGaIdEvQsFvGvEvLsYvKvNpPvKsVhLqGyVyKaFd...
MRDLKGIFSALLVSFNEDGTINEKGLRQIIRHNIDKMKVDGLYVGGSTGENFMLSTEEKKEIFRIAKDEAKDQIALIAQVGSVNLKEAVELGKYATELGYDCLSAVTPFYYKFSFPEIKHYYDTIIAETGSNMIVYSIPNMGIEQFGELYKNPKVLGVKFTAGDFYLLERLKKAYPNHLIWAGFDEMMLPAASLGVDGAIGSTFNVNGVRARQIFELTKAGKLKEALEIQHVTNDLIEGILANGLYLTIKELLKLEGVDAGYCREPMTSKATAEQVAKAKDLKAKFLSMRDLKGIFSALLVSFNEDGTINEKGLRQIIRH...
1F73_2_k12
0
-4
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753
P25054
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5B6G_2_k12
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753
P01909
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6PY2_2_k12
0
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753
P44121
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4M1D_1_k12
0
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1032
P16092
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH2][CH3][OH0][H]
CCC(=O)O
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4UWC_3_k12
0
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s394
Q5R774
[NH0][Branch1][#C][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][C][CH3][OH0][CH1][=CH1][Ring1][=Branch1][Branch1][C][H][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
Cc1occc1C(=O)NC1=CCNC=C1
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5SDG_1_k12
2
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s440
P9WJF1
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5N3L_2_k12
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Q00511
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s613
P24941
[CH1][=CH1][CH0][Branch2][Ring1][Ring2][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][O][=CH1][CH1][CH0][Ring1][P][=CH0][Branch2][Ring1][#C][C@H1][NH0][Branch1][C][H][CH0][=CH0][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH1]...
COc1cc(N)ccc1C1=CC2NNC([C@@H]3Nc4cccc(N5CCN(C)CC5)c4N3)=C2C=C1
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MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
3EZR_1_k12
2
-6.4
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174
Q9NP87
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6VF5_1_k12
0
-2.9
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9931954
P09874
[CH1][=CH0][Branch1][C][FH0][CH1][=CH0][CH0][=CH0][Ring1][#Branch1][NH0][Branch1][C][H][CH0][Branch1][P][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][H][CH1][=CH1][Ring1][#Branch2][=CH0][Ring1][S][CH2][CH2][NH0][Branch1][C][H][CH0][Ring2][Ring1][=Branch1][=OH0]
CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
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KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHPPLLNNADSVQAKAEMLDNLLDIEVAYSLLRGSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVY...
6VKK_1_k12
1
-11.2
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s708
Q08011
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NC1=C2NCN([C@@H]3O[C@H](CO[P@](=O)(S)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4N4CNC5=C4NC(N)NC5=O)[C@@H](O[P@@](=O)(O)S)[C@H]3O)C2NCN1
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MAMFYAHALGGYDENLHAFPGISSTVANDVRKYSVVSVYNNKYDIVKDKYMWCYSQVNKRYIGALLPMFECNEYLQIGDPIHDQEGNQISIITYRHKNYYALSGIGYESLDLCLEGVGIHHHVLETGNAVYGKVQHDYSTIKEKAKEMNALSPGPIIDYHVWIGDCICQVTAVDVHGKEIMRMRFKKGAVLPIPSMAMFYAHALGGYDENLHAFPGISSTVANDVRKYSVVSVYNNKYDIVKDKYMWCYSQVNKRYIGALLPMFECNEYLQIGDPIHDQEGNQISIITYRHKNYYALSGIGYESLDLCLEGVGIHHHVLE...
6EA8_2_k12
1
-9.4
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444205
O28020
[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
TdLaGaNaTdTkSfSkVfIfLwTdNqYdMpDlTqQdYtYwGgEwIkGfIwGaTvPvPtQdTiFwKtVaVfFeDkTqGqSaSfNaVwWeVfPaSaSpKlCaSpRvLvYqTvAlCsVvYvHgKrLhFdDyAlSvDpShSpSfYkKdHdNdGfTqEkLdTkLdRdYdSqTqGdTiVfSiGaFgLkSiQwDtIwImTdVdGrGnIdTtVfTtQfMiFhGgEhVtTrEgMdPhAcLvPvFsMvLvAdEpFtDgGiVyVqGhMpGfFqIlElQrAyIdGpRsVgThPgIvFlDvNrIvIvSvQvGnVhLaKlEaDqVkFkSwFkYa...
TLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTE...
5T4S_2_k12
0
-3.7
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15906
P00720
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK
5KII_1_k12
0
-2.1
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5997
P11959
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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5K2D_5_k12
2
-6.3
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174
A0A0H2XLA2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4GQA_3_k12
0
-2.4
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