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
U3KRF8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1QDT_1_k12
0
-2.7
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25113134
P04584
[C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch2][CH2][C@@H1][Ring2][Ring1][=Branch1][OH0][H]
Cc1cn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
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MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAEALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASNAAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAELAGERRDNYERDAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLA
1N5K_1_k12
1
-9.2
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49835969
P43813
[NH0][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH0][Ring1][#Branch1][CH3][CH1][=CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][CH1][=CH1][CH0][Ring2][Ring1][Ring2][=OH0]
Cc1ccc(Cn2cc(C(N)=O)ccc2=O)c(C)c1
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MTNIQTQLDNLRKTLRQYEYEYHVLDNPSVPDSEYDRLFHQLKALELEHPEFLTSDSPTQRVGAKPLSGFSQIRHEIPMLSLDNAFSDAEFNAFVKRIEDRLILLPKPLTFCCEPKLDGLAVSILYVNGELTQAATRGDGTTGEDITANIRTIRNVPLQLLTDNPPARLEVRGEVFMPHAGFERLNKYALEHNEKTFANPRNAAAGSLRQLDPNITSKRPLVLNAYGIGIAEGVDLPTTHYARLQWLKSIGIPVNPEIRLCNGADEVLGFYRDIQNKRSSLGYDIDGTVLKINDIALQNELGFISKAPRWAIAYKFPA
3PN1_2_k12
1
-9.4
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135398510
P11362
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CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
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5A46_2_k12
1
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867
Q9NSY1
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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CPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLS
3SGJ_4_k12
0
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62551
Q99497
[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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4P34_1_k12
0
-3.7
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s48
P16442
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7K73_1_k12
1
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174
P00504
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4Z7J_4_k12
0
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2846650
O31698
[NH0][Branch1][C][H][Branch1][=N][C@@H1][CH2][CH2][NH0][Branch1][Ring1][CH2][CH3][CH2][CH2][Ring1][Branch2][CH0][=CH0][Branch1][C][FH0][CH1][=CH1][CH1][=CH1][Ring1][#Branch1]
CCN1CCC(Nc2ccccc2F)CC1
PdKdSwMdQwCaKwVeIqLeLlDvGrSdEiYdTiCdDiVdEdKqRqSaRaGqQlVvLvFlDvKvVvCcEvHvLlNvLhLdEpKsDpYqFkGfLkTwYdRaDeApEvNrQdKtNfWtLrDhPrArKhEgInKcKvQvVnRvSpGhAhWnHyFiSyFiNaVgKlFaYdPdPlDqPpAvQpLdSpEdDlIsTvRlYvYsLsClLsQrLvRqDcDcIfVlSvGvRvLqPpCdSdFlVlTlLlAlLlLlGlSlYlTvVcQcSaEvLvGnDqYdDdPcDvEqCdGdSlDpYdIdSdEpFrRrFrAhPvNdHdTdKsEvLsErDvKs...
PKSMQCKVILLDGSEYTCDVEKRSRGQVLFDKVCEHLNLLEKDYFGLTYRDAENQKNWLDPAKEIKKQVRSGAWHFSFNVKFYPPDPAQLSEDITRYYLCLQLRDDIVSGRLPCSFVTLALLGSYTVQSELGDYDPDECGSDYISEFRFAPNHTKELEDKVIELHKSHRGMTPAEAEMHFLENAKKLSMYGVDLHHAKDSEGVEIMLGVCASGLLIYRDRLRINRFAWPKVLKISYKRNNFYIKIRPGEFEQFESTIGFKLPNHRAAKRLWKVCVEHHTFFRLL
5RYZ_3_k12
2
-5.7
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s58
P9WIL5
[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][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][SH0][H][OH0][Ring1][N]
NC1=C2NCN([C@@H]3O[C@H](CS)[C@@H](O)[C@H]3O)C2NCN1
IdPdAdFfHdPaGlEaLaNdVeYdSaAaPlGqDvVlAlDvVvSlRvAvLlRvLvTvGpRaRfVeMeLeVePeTdMqGdApLdHdEvGqHsLvAlLqVvRvAvAqKvRpVpPpGsSyVqVyVeVySeIhFhVlNqPpMqQlFdGdAdGdGdDvLsDvAvYdPdRdTdPpDvDvDrLnAvQvLcRrAvEsGsVhEhIyAyFyTyPyTdTpAcAnMlYcPvDpGnLdRdTdTwVdQdPfGpPpLlAcAcEdLdEvGnGvPvRpPvTrHnFlAsGsVvLlTrVvVvLvKvLvLcQvIsVnRvPgDqReVyFeFdGeEcKqDvYv...
IPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGT
3IOB_2_k12
1
-8
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174
P08709
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdMvSvVdKdKdPdKdRdDdDqSpKcDlLlAvLlClSvMvIlLlTvEvMlEvTpHpEpDlAlWvPvFaLaLdPwVdNdLvKvLpVdPpGpYcKpKvVqIqKpKdPtMaDgFsSvTvIlRvEvKcLsSvSvGvQvYdPpNgLnEvTvFsAvLvDrVvRvLsVnFlDvNsCqEpTvFpNdEdDcDpSdDsInGnRvAsGsHvNvMsRvKvYsFsEvKvKsWvTvDvTvFpKd
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFK
5PCG_1_k12
0
-2.8
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
P29473
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWK...
5FVY_1_k12
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176
P62594
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6YRS_4_k12
0
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s169
P28720
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NC1NC(=O)c2cc3c(cc2N1)NC(NCCN1CCOCC1)N3
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4PUJ_2_k12
1
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9920545
P00720
[CH0][Branch1][=N][CH2][C@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][S]
O=C(O)[C@@H](O)Cc1ccc(O)cc1
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6ZUR_2_k12
2
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s204
P30405
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7TH7_1_k12
1
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s99
P05979
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SLQKRVALVTGGSGGLGRVHALTLAQNGADVAVTGNRNIDKAESVANEIRALGRKALAIKVDVSNEDEVNEGVEKIKKELGSVDILVNNAASGIVRATLIEKTAKEDWDQDLRVNLTGAFNCIKAVIPDMKKNNWGRIINISSVTGTMGGSGQCSYATTKAGLIGLTKTVALEGARYNITCNALVLGVFGGRGREDSSFYDVAEPFRERIIKRTAMRRPGDPKELSNVLAFLASDEASYVTGDAIVVGGGIDLFTF
7X5J_1_k12
1
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
8Q11_2_k12
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753
P42330
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4YEF_2_k12
0
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447315
P27756
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O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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6PI0_3_k12
0
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11199
P9WIL5
[OH0][Branch1][C][H][CH1][=CH2]
C=CO
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3B86_1_k12
0
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176
P23819
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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EEAPWPPPEGAFVGFVLSRKEPMWADLLALAAARGGRVHRAPEPYKALRDLKEARGLLAKDLSVLALREGLGLPPGDDPMLLAYLLDPSNTTPEGVARRYGGEWTEEAGERAALSERLFANLWGRLEGEERLLWLYREVERPLSAVLAHMEATGVRLDVAYLRALSLEVAEEIARLEAEVFRLAGHPFNLNSRDQLERVLFDELGLPAIGKTEKTGKRSTSAAVLEALREAHPIVEKILQYRELTKLKSTYIDPLPDLIHPRTGRLHTRFNQTATATGRLSSSDPNLQNIPVRTPLGQRIRRAFIAEEGWLLVALDYSQI...
3RRH_4_k12
0
-2.6
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s145
Q06124
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][N][CH1][OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][=Branch1][H][CH1][=CH1][Ring1][S]
Nc1ccc(C2NCNO2)cc1
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SGAIYVGNYRVVNRHLATHNDWANLVWEDSSRDLLVSSTTAQGCDTIARCDCQTGVYYCSSRRKHYPVSFSKPSLIFVEASEYYPARYQSHLMLAVGHSEPGDCGGILRCQHGVVGIVSTGGNGLVGFADVRDLLWLDEE
7H4L_1_k12
0
-3.7
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8172
P08709
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
SdTkGfSkAwTkTwTaPqIlDdSqLlDsDqAfYiIwTtPwVkQfIwGaTvPvAtQdTiLfNtLaDtFeDkTlGvSaSwDaLaWeVfFeSaSpElTaTdAvSvElVaDdGqQgTdIhYdTyPqSvKpSgTpTqAkKdLfLpSpGpAkTkWfSkIdSaYdGlDvGgSwSiSwSiGaDgVwYiTfDtTwVmSdVgGrGhLqTiVfTgGrQaAiVyEgSyAtKhKyVtSdSnSvFvTnEvDrSnTrIhDgGtLyLqGyLnAfFaSqTvLrNaTgVmSpPpTdQgQgKgTgFpFlDvNrArKqAvSvLaDcSaPsVkFwTkAdDq...
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y4B_1_k12
0
-3.6
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s130
221554
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4AZ2_2_k12
1
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s186
Q70I53
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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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4ORO_1_k12
1
-8.7
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s511
P51449
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NC1NC(=O)C2=C(NC=C(CNc3ccc(C(O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2)N1
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8UCX_1_k12
1
-8.3
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s655
Q8L0X4
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][=C][CH2][NH0][Branch1][C][H][CH2][C@@H1][Branch1][Ring1][OH0][H][OH0][H][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][#Branch2]
CC1NC=C(COP(=O)(O)O)C(CNCC(O)O)=C1O
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4HF8_3_k12
2
-6.9
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s575
Q00420
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NC1=C2NCN([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@H]4[C@H]3O)C2NCN1
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4I0A_1_k12
1
-7.6
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93514107
P00183
[CH3][C@H1][NH0][CH2][CH2][C@@H1][Branch1][Branch1][CH0][Ring1][=Branch1][=OH0][CH2][CH2][Ring1][Branch2]
C[C@@H]1C(=O)C2CCN1CC2
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7B4D_3_k12
0
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8117
P9WID5
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8OS1_3_k12
0
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s592
Q9Y233
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5EDG_1_k12
1
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s666
P45481
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6ALB_1_k12
1
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62551
P0DTC1
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OCCOCCOCCOCCOCCO
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7X50_2_k12
0
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168300869
P15090
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CC1(C)COC2(CC[C@@H](CC(=O)O)[C@H](Cc3ccccc3)C2)OC1
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7FXR_1_k12
1
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6347309
Q9I685
[CH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][=CH1][CH1][=CH1][CH0][Branch1][Ring2][OH0][CH2][CH3][=CH1][Ring1][S]
CCOc1cccc(C(N)=[NH2+])c1
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GFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEI...
8CFR_3_k12
2
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s661
P05311
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CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
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PDRPLWFPGSTPPPWLDGSLPGDFGFDPLGLGSDPESLRWNVQAELVHSRWAMLGAAGIFIPEFLTKLGILNTPSWYTAGEQEYFTDTTTLFIVELVFIGWAEGRRWADILNPGCVNTDPIFPNNKLTGTDVGYPGGLWFDPLGWGSASPQKLKELRTKEIKNGRLAMLAVMGAWFQHIYTGTGPIDNLFAHLADPGHATIFAAFTGEWLPGLASPGYLTGSLPGDNGFDPLGLAEDPENLRWFVQAELVNGRWAMLGVAGMLLPEVFTSIGIINVPKWYAAGKEEYFASSSTLFVIEFILFHYVEIRRWQDIKNPGSVN...
4XK8_1_k12
2
-5.8
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s99
O23939
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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GAAAPSESIPSVNKAWVYSEYGKTSDVLKFDPSVAVPEIKEDQVLIKVVAASLNPVDFKRALGYFKDTDSPLPTIPGYDVAGVVVKVGSQVTKFKVGDEVYGDLNETALVNPTRFGSLAEYTAADERVLAHKPKNLSFIEAASLPLAIETAHEGLERAELSAGKSVLVLGGAGGVGTHIIQLAKHVFGASKVAATASTKKLDLLRTLGADLAIDYTKENFEDLPEKFDVVYDAVGETDKAVKAVKEGGKVVTIVGPATPPAILFVLTSKGSVLEKLKPYLESGKVKPVLDPTSPYPFTKVVEAFGYLESSRATGKVVVYP...
4IDE_1_k12
1
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8200
O43613
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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YAWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFLVNLSLADVLATAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRALGSILGIWAVSLAIMVPQAAVMECSSVLPELAARTRAFSVCDERWADDLAPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRIPGTTSAEVKQMRARRKTAKMLMVVVLVFALCYLPISVLNVLKRVFGMFRQASDREAVYAAFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSWWL
6TO7_5_k12
0
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445184
Q2G506
[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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REFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRDLISWPLSSPPTVYNSRVECIGWSSTSCHDGRARMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCQNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLTGTAKHIEECSCYGEQAGVTCTCRDNWQGSNRPVIQIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGGNTWLGRTISIASRSGYEMLKVPNALTDDKSRPTQGQTIVLNTD...
1NMA_3_k12
0
-3.9
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52949690
Q8K0C9
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5KR1_1_k12
1
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753
Q49163
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3CF4_2_k12
0
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s154
Q93F76
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CC(C)OCCN1C2NC(N3CCOCC3)=CC(=O)N2CC[C@H]1C(F)(F)F
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5ANL_1_k12
1
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8117
P18031
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6FDI_2_k12
0
-3.4
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174
P0C0Y9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
5EAL_1_k12
0
-2.5
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79718
Q00420
[CH2][Branch1][N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCO
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HHHGSDLGKKLLEAARAGQDDEVRILMANGADVNAVDEYGSTPLHLAALAGHLEIVEVLLKNGADVNAYDTRGLTPLHLAALYGHLEIVEVLLKHGADVNARDRYGDTPLHLAAELGHLEIVEVLLKNGADVNAQDKFGKTAFDISIDNGNEDLAEILQKL
5OOS_1_k12
0
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14775982
Q9XF88
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CCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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GLQRFRECELIHGRWAMLATLGALTVEGLTGITWQDAGKVELIEGSSYLGQPLPFSMTTLIWIEVLVIGYIEFQRNAELDTEKRLYPGGTFDPLGLASDPEKKPILQLAEIKHARLAMVGFLGFAVQAAVTGKGPLNNWVTHLSDPLHTTILDRFL
3PL9_3_k12
0
-4
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s523
P62943
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][=C][CH2][NH0][Branch1][C][H][C@@][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Bran...
CC1NC=C(COP(=O)(O)O)C(CN[C@](O)(C(=O)O)[C@@H](O)C(=O)O)=C1O
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SSWWSHVEMGPPDPILGVTEAFKRDTNSKKMNLGVGAYRDDNGKPYVLNCVRKAEAMIAAKKMDKEYLPIAGLADFTRASAELALGENSEAFKSGRYVTVQGISGTGSLRVGANFLQRFFKFSRDVYLPKPSWGNHTPIFRDAGLQLQAYRYYDPKTCSLDFTGAMEDISKIPEKSIILLHACAHNPTGVDPRQEQWKELASVVKKRNLLAYFDMAYQGFASGDINRDAWALRHFIEQGIDVVLSQSYAKNMGLYGERAGAFTVICRDAEEAKRVESQLKILIRPMYSNPPMNGARIASLILNTPELRKEWLVEVKGMAD...
1IVR_1_k12
1
-9.1
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448032
P00734
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4HS9_1_k12
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967
Q4D3W2
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3C61_3_k12
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P0DOX7
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1W1V_2_k12
2
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444205
P24941
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5TE6_2_k12
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s485
Q5KXG9
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3VF6_2_k12
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s910
P46378
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7PRB_1_k12
2
-6.1
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s516
Q7Z8P9
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2BRY_1_k12
1
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s875
Q13627
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7Z5N_1_k12
1
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O26350
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5N2I_2_k12
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s420
C1DMX5
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7DO7_2_k12
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753
P15121
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OCC(O)CO
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2QLK_1_k12
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5KJZ_2_k12
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3C1I_2_k12
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s35
Q08638
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O=C1NCNC2=C1NCN2
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2PUG_1_k12
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OCC(O)CO
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3OWA_2_k12
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5288845
Q128M1
[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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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
3RU4_3_k12
0
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s633
Q6DN04
[CH2][Branch1][N][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH3]
C[N+](C)(C)CCCS(O)(O)O
NdKeCwDaVeVeVeVeGaGlGaIlSqGsMlAlAlAvKvLvLcHvDvSvGpLgNgVyVfVyLfEhAqRaDqRaVhGhGfRqTwYdTwLdRaNdQpKlVqKnYiVdDtLqGgGfSwYwVaGaPfTpQlNqRlIlLvRvLlAcKvEvLlGpLwEdTkYdKwVfNfEdVpEfRwLaIwHeHqVdKpGlKaStYdPtFdRdGdPqFdPdPdVdWdNdPpIqTqYrLlDlHlNlNqFvWqRvTvMlDvDvMqGlRvEqIaPaSlDqAaPrWlKpArPpLcAnEqEvWqDlNqMaTfMqKvEvLvLlDvKvLrCgWpTdEpSvAnKs...
NKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEA...
6FWC_3_k12
0
-3.4
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s546
Q6GP53
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CNC(=O)C1=CS[C@H]([C@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(C3NNNN3)cc2)N1
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SRIELGDVTPHNIKQLKRLNQVIFPVSYNDKFYKDVLEVGELAKLAYFNDIAVGAVCCRVDHSQNQKRLYIMTLGCLAPYRRLGIGTKMLNHVLNICEKDGTFDNIYLHVQISNESAIDFYRKFGFEIIETKKNYYKRIEPADAHVLQKNL
6WFN_2_k12
1
-11.3
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65082
Q7K4Y6
[CH3][C@][CH2][CH2][C@H1][Branch1][=N][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH0][Branch1][C][OH1][=OH0][CH2][CH0][Ring1][=C][=CH1][CH2][C@@H1][C@@H1][Ring2][Ring1][C][CH2][CH2][C@][Branch1][C][CH3][C@@H1][Branch1][=N][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][CH2][CH2][C@@H1][Ring2][Ring1][C]...
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
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DERETWSGKVDFLLSVIGYAVGLANVWRFPYLCYKNGGGAFLVPYGIMLAVGGIPLFYMELALGQHNRKGAITCWGRLVPLFKGIGYAVVLISFYLNFYYNVIIAWSLRFFFASFTNSLPWTSCNNIWNTPNCRPFEGHVEGFQSAASEYFNRYILELNRSEGIHDLGAIKWDMALCLLIVYLICYFSLWKGISTSGKVVWFTALFPYAALLILLIRGLTLPGSFLGIQYYLTPNFSAIYKAEVWADAATQVFFSLGPGLGSLLAYASYNKYHNNVYKDALLTSFINSATSFIAGFVIFSVLGYMAHTLGVRIEDVATSG...
7WGD_2_k12
1
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118196087
Q9JL15
[CH0][Branch1][Ring1][CH2][CH3][=CH1][CH0][=CH0][Branch1][=C][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Ring1][Branch2][=OH0][SH0][Ring1][=C]
CCc1cc2c(s1)NCNC2=O
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5R8W_1_k12
2
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5288834
Q70LL3
[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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EVQFVQSGAEVKKPGASVRVSCEASGYSFTDYVLQWIRQAPGQRPEWMGWIKPERGAVSYAPQFQGRLTLTRDLYTETAYMHFKNLRSDDTAIYYCARGVRRDASWWLQFWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK
4J6R_3_k12
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146018251
Q5XIM7
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6KCN_2_k12
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723
Q3Z397
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1QIR_2_k12
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s720
P00396
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7THU_3_k12
2
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64689
P08799
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1R0A_1_k12
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130215601
Q97TX6
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6QOF_1_k12
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753
P50429
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RTYPWVKLPHPYLTSYAIHVVSESTPRVLQLRLHDDQKGQALPEPLHSASLTYTDIAFDEAAQEIPDNDNSPWARSRRAPGTSFHWTGQEPPTLGQIWNVIHALFLTYPQHEIVRLDLNGSGKDIIREECLRTGLAVPFPSPRVPFGTENRPSETDTLILLRSAFWQGAGSPVGPRPIWAVDHGIHGLLRRSGSSYPPLAQNYEFSMKFPSERIYTRHPIRPQKPAPGSLVYSRYIPHLDQHFSLMVVDWQNEEHLQLFHKWQNDPRVAKGWNETGDLEHHRNYLRQLHEDKHVLCLFGRFDDFPFSYFEVYWAKEDHYG...
7QF6_1_k12
0
-4.2
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s251
Q13630
[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
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SMRILVTGGSGLVGKAIQKVVADGAGLPGEDWVFVSSKDADLTDTAQTRALFEKVQPTHVIHLAAMVGGLFRNIKYNLDFWRKNVHMNDNVLHSAFEVGARKVVSCLSTCIFPDKTTYPIDETMIHNGPPHNSNFGYSYAKRMIDVQNRAYFQQYGCTFTAVIPTNVFGPHDNFNIEDGHVLPGLIHKVHLAKSSGSALTVWGTGNPRRQFIYSLDLAQLFIWVLREYNEVEPIILSVGEEDEVSIKEAAEAVVEAMDFHGEVTFDTTKSDGQFKKTASNSKLRTYLPDFRFTPFKQAVKETCAWFTDNYEQARK
4BL5_2_k12
1
-10.9
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[0,0,0,0,0,0,0,0,1,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
s674
P33981
[NH0][Branch1][=C][CH0][=Branch1][C][=OH0][OH0][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH0][=CH1][CH1][Branch2][Ring1][O][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][ClH0][CH1][=CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][N][NH0][Branch1][C][H][CH1][=CH0][Ring2][Ring1...
CN(C)C(=O)c1ccc(NC2C=c3c(cc(C4=CNCO4)n3C(=O)OC(C)(C)C)=CN2)c(Cl)c1
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QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMTVNYMPPEAIKDMISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ
4C4I_2_k12
1
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s703
P11172
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Branch1][Ring1][CH2][CH3][=CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][CH1][Ring2][Ring1][Ring2][NH0][Branch1][C][H][H]
CCC1=C(c2ccc(Cl)cc2)C(N)NC(N)N1
TdRvPaKaIeSeLaIeVaAeAaLeQpPdSfMgGfIgGdAdKpGlShLgPdWdRdLdKpNvEvMvKvYvFvKlDlVlTqSqKdAdKpDdGlHaIaNaAaVeVeMeGeRpKsTvWvEvLvIdPdEpRvFcRpPpLpApGnRhLaNaVeIyLeSdRcKpNfDdDqLdIqDdSpNvGrVhYtHdFdShSdFpDvSvVvMvKvHvLcEvKvDvSvFcRgFrKpDsMhPhLyDhKyIyFyIhIyGyGdSlQvIvYlNqLvLcIlLpDpSvRrVnDfNkLyLwVyTkQyVkHyFfVqGdEdDpAvDpKdPgQpMgDdTgFgLrDpWh...
TRPKISLIVAALQPSMGIGAKGSLPWRLKNEMKYFKDVTSKAKDGHINAVVMGRKTWELIPERFRPLAGRLNVILSRKNDDLIDSNGVYHFSSFDSVMKHLEKDSFRFKDMPLDKIFIIGGSQIYNLLILDSRVDNLLVTQVHFVGEDADKPQMDTFLDWDLSKWKRLEHDKLEQYVGLDVPRGLNEEGSYNYEYTMWEKAQ
8A0Z_1_k12
1
-7.6
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996
Q9K9H0
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
Oc1ccccc1
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LEQNKDIQDLLDKIVFDAQHGQIWFDENRMLLMHTSILGFLRKDLYQMLGLERTKRFFIRCGYQAGMRDAEVTSKLRPNLNEAEAFMAGPQMHGIRGMVQVEVNELHLSHDLKQFYADFNWLNSFEAEVHLSEFGASDQPACWMLLGYACGYSSFVMGQTIIYQETHCVAQGDEHCRIIGKPLSEWENALIRFMSPDAVSDEIIAL
5KBE_1_k12
2
-6.6
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s444
Q3ZCT8
[C@@H1][Branch2][Ring2][=Branch1][CH2][OH0][C@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][=N][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][OH0][Ring2][Ring1][Ring2][Branch2][Ring1][=Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH...
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@@H]1O[C@H](CS(O)(O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCC
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GLPWYRVHTVLINDPGRLIAAHLMHTALVAGWAGSMALYELATFDPSDPVLNPMWRQGMFVLPFMARLGVTGSWSGWSITGETGIDPGFWSFEGVALAHIVLSGLLFLAACWHWVYWDLELFRDPRTGEPALDLPKMFGIHLFLAGLLCFGFGAFHLTGLFGPGMWVSDPYGLTGSVQPVAPEWGPDGFNPYNPGGVVAHHIAAGIVGIIAGLFHILVRPPQRLYKALRMGNIETVLSSSIAAVFFAAFVVAGTMWYGSATTPIELFGPTRYQWDSSYFQQEINRRVQASLASGATLEEAWSAIPEKLAFYDYIGNNPAK...
4PJ0_7_k12
2
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5232593
P9WFV7
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284
P08246
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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6RGK_1_k12
0
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8172
P09147
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5288834
D4GUF6
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C[C@H](O)CC(C)(C)O
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GEFEFLKFLTFDDLNQRLCNIDHEMELEIEQLNKKYNAKRQPIVDAMNAKRKRQ
6BN1_1_k12
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B7LNT5
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6EJZ_2_k12
0
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s12
Q8XMK6
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7VJA_2_k12
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15600
P02945
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1XJI_1_k12
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445184
P0DX13
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4UTF_1_k12
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753
Q9NP87
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7MT1_1_k12
0
-3.3
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8071
P35436
[CH2][Branch1][Ring1][OH0][CH3][CH2][OH0][CH3]
COCCOC
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2C2N_2_k12
0
-2.6
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118797908
P01764
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CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4OPB_4_k12
0
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Q8BHN3
[CH1][=Branch1][C][=OH0][OH0][H]
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5IEF_1_k12
0
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s701
O43173
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3EVD_2_k12
1
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