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
s743
828241
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][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][Branch1][NH0][CH2][CH0][Branch1][O][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][=C...
NC1=C2NCN([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRK
5JG0_2_k12
1
-11.7
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753
P0DV45
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LNDVIQDPTRRNKLINDNNLLKGIIMGRDGPVPSSRELIVRPDTLRAIINNRATIETTTMEAEFTETLMESNYNSASVKVSAPFITANSEYSESSSFKNTETEKSMYTSSRYLFPQGRIDFTTPDSGFDVIKLSPQFTSGVQAALAKATGTEKREALQNLFQEYGHVFRTKVHIGGVLSAHTMETFSRSENETEVKQDVKAGLEGAVKGWGGGATAGHGNTQGTITTSQNRKLNVKYIVNGGDYTKIQNTEEWVASTNQSEHWRVIEVTEVTAVADLLPQPIRGQVKDLLKPLLGKWVDVEKVPGLESLPVSVYRPKGAI...
4OEJ_2_k12
0
-4.7
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130215601
Q04830
[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][H]
NC1=C2NCNC2NCN1
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SMFEQIQETTQFIQSKITLRPAIGIILGTGLGALTNELDIDTTIPYETIPHFPLSTVSGKLLIGTLGGKSVVVMQGRFHYYEGYTMQQVTYPVRVMHALGIQTLLVSNAAGGMNPTFQTSDLMVIDDHISLLLPQNPLICPNPPIFGDRFPDMSEPYRKSLIDLAFSVAAELDIPLKRGVYVSVTGPQLETRAEYRMLRQWGADAVGMSTVPEVIVANQLGMDVFGISVITDLCFPDTLEKAELVKILATAAQAEPKLTMLIREMIGRL
4LNA_2_k12
2
-6
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5K4Y_1_k12
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2J08_1_k12
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174
P9WMW9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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NPTIIRARAPLRLGLAGGGTDVAPYADTFGGYVLNATIDRYAYAVIKTLTIPAVRFVSTDQQVEKHQLISEPLELNGTLNLHKAVYNHMIRNYNHGKPIALELSTFCDAPAGSGLGSSSTLVVVMIKAFVELLNLPLDDYAIAQLAYRIERVDCGLAGGRQDQYSATFGGFNFMEFYAAARTIVNPLRIKNWVLCELEASLVLFYTGVSRESAKIIQDQSDNVVSHKTAAIEAMHGIKREALVMKEALLKGDFKAFVASMRLGWDNKKNSARTVSNAHIDEIYDAAIRAGAQAGKVSGAGGGGFMLFFVPTEKRMDLIRT...
4UTG_1_k12
0
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753
P14300
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPSVHDRALGAFLGLAVGDALGATVEFMTKGEIAQQYGIHRKMTGGGWLRLKPGQITDDTEMSLALGRSLAAKGTLDVADICEEFALWLKSRPVNVGNTCRRGIRRYMHEGTTTAPYSEGDAGNGAAMRCLPAALATLGHPADLEPWVLAQARITHNHPLSDAACLTLGRMVHHLIGGRGMKACREEANRLVHQHRDFHFEPYKGQSSAYIVDTMQTVLHYYFVTDTFKSCLIQTVNQGGDADTTGALAGMLAGATYGVDDIPSGWLSKLDMKVEREIRRQVDALLALAGL
2WOE_2_k12
0
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67324
Q0ZQK6
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CC(=O)Nc1ccc(NC(C)=O)cc1
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7UXN_2_k12
0
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s237
P00388
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s713
P43133
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Branch2][C@@H1][Branch1][Ring1][OH0][H][OH0][CH3][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CO[C@H](O)[C@H](N)Cc1ccccc1
IdTdGaTdSkTdVkGaVwGeRaGaVpLvGgDdQiKdNiIaNiTwTgYdSdTqYwYtYfLlQwDhNpTpRaGfNnGiIeFwTeYaDeApKpYqReTaTdLpPdGhShLgWdAtDhArDpNrQyFqFyAdSnYvDrArPlArVvDlAlHsYvYlAvGvVlTlYqDcYcYcKcNvVqHvNvRaLrSfYlDqGsNrNrAdAyIaRySeSyVeHnYhShQaGqYdNpNaAwFaWdNpGqShQyMiVyYwGhDcGhDnGqQfTfFwIgPtLqSsGqGqIsDlVrVsAqHlErLsTvHlAsVnTlDcYnTaAqGnLaIaYcQaNaEq...
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
3QGO_2_k12
0
-4.4
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753
P00157
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK
4XIQ_2_k12
0
-3.6
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174
P06802
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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KSWVEETCESIDTPECPAEFESPPTLLFSLDGFRAEYLHTWGGLLPVISKLKNCGTYTKNMRPMYPTKAFPNHYSIVTGLYPESHGIIDNKMYDPKMNASFSLKSKEKFNPLWYKGQPIWVTANHQEVKSGTYFWPGSDVEIDGILPDIYKVYNGSVPFEERILAVLEWLQLPSHERPHFYTLYLEEPDSSGHSHGPVSSEVIKALQKVDRLVGMLMDGLKDLGLDKCLNLILISDHGMEQGSCKKYVYLNKYLGDVNNVKVVYGPAARLRPTDVPETYYSFNYEALAKNLSCREPNQHFRPYLKPFLPKRLHFAKSDRI...
6AEL_3_k12
0
-2.5
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753
Q9Z1P7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6TLH_1_k12
0
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130412103
Q99321
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COc1ccc(N2NC(C(N)=O)C3=C2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
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8JH6_1_k12
1
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9966
Q9I685
[CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][=C]
O=C(O)c1ccc(C(F)(F)F)cc1
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SMSYTWTGALITPCAAEESKLPNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQ...
4TYA_1_k12
2
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64689
P05656
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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6FJE_3_k12
2
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753
Q8N371
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4PIK_2_k12
0
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444205
P09872
[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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2AIQ_1_k12
2
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445395
Q02127
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6LP6_1_k12
1
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s647
B4RNT1
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CC(C)C[C@H](N)C(=O)NS(O)(O)OC[C@H]1OC[C@@H](CCCN2C=C(CCc3ccccc3)NN2)[C@H](O)[C@@H]1O
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6YKS_2_k12
1
-9.3
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13023332
P07550
[CH1][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][CH0][=CH0][Branch2][Ring1][C][OH0][CH2][C@H1][Branch1][O][CH2][NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH3][OH0][H][CH1][=CH1][CH1][=CH0][Ring1][P][NH0][Ring2][Ring1][=Branch1][H]
CC(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12
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VWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNA...
5X7D_4_k12
1
-9.8
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s567
P42242
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][Ring1]
CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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3CEJ_3_k12
1
-7.1
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311
P25103
[CH0][=Branch1][C][=OH0][Branch2][Ring1][=Branch1][CH2][C@@][Branch1][Ring1][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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6HLP_5_k12
0
-3.9
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s98
P12497
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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MFENITAAPADPILGLADLFRADERPGKINLGIGVYKDETGKTPVLTSVKKAEQYLLENETTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRANYSNPPAHGASVVATILSNDALRAIWEQELTDMRQRIQR...
1ART_2_k12
1
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s639
O08967
[CH2][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH3]
CCC=CCCCCCCCC(=O)OC[C@H](O)CO
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5TVN_4_k12
2
-6.9
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679
P79800
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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YFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKE
5OCT_3_k12
0
-1.8
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4867
P06010
[CH2][Branch1][#C][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCOCCOCCO
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SDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEEC...
4EC4_1_k12
0
-4.5
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753
O60674
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GSAHGPSAMVFTVIQGSGEPTDTVLRATTLSCAYTAEGTHPAPRAACDALNATDGELNRLLAAPDPSLVCPMYFDPVTVTADGVLNGRRVAWKHTFSNTCVMSANLNSNPVYAF
4HWX_1_k12
0
-3.1
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[0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
440641
P44407
[C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][Ring2][Ring1][Branch1]
O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
SdLlLvNpLdPpAlWvKvRqLlQlSvLvYcEvKvYqGvNvDpSaIlLvSvHqFcEvKvDdHvQcRlFqQvRlYqSkIaEwIfDqLlHpSdDdDrNkFiLkFmLkDrYqSsKlSaHsIdNdDpEsIrKlDvAsLlVlAvLlAlEvEvRlGpVlRlAvFvAlKvAcMlFcDqGfQqRqVlNlSqTvEvNrRgAhVqLpHlVlAlLlRlNvRvSvNlRpPfIhIdVdDpGnKhDgVcMnSvDqVsNvNvVlLlAvQlMlKqDvFvTlEcRcVlRvSvGqEnWqKfGaQqTpGrKgShIaYqNeIeVeNeIfGeIdGdGlSlDf...
SLLNLPAWKRLQSLYEKYGNDSILSHFEKDHQRFQRYSIEIDLHSDDNFLFLDYSKSHINDEIKDALVALAEERGVRAFAKAMFDGQRVNSTENRAVLHVALRNRSNRPIIVDGKDVMSDVNNVLAQMKDFTERVRSGEWKGQTGKSIYNIVNIGIGGSDLGPVMVTEALKPFSKRDLHCFFVSNVDGTHMAEVLKQVNLEETIFIIASKTFTTQETLTNAMSARNALMSYLKENGISTDGAVAKHFVALSTNTEKVREFGIDTVNMFAFWDWVGGRYSVWSAIGLSVMLSIGYDNFVEFLTGAHVMDNHFASTPTEQNL...
1T10_1_k12
2
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174
A0A0H2VAQ6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4GL0_2_k12
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174
O57767
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1BVY_2_k12
0
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753
P15468
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6CK8_2_k12
0
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176
P00698
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4AGA_1_k12
0
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445318
Q652L6
[C@@H1][Branch1][#Branch2][OH0][CH2][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][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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1TCC_1_k12
2
-6.3
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445395
Q44467
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7F21_1_k12
1
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s523
O43353
[CH0][Branch1][S][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][=CH0][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH1][=CH0][CH0][=Branch2][Ring2][Ring1][=CH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH0][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][SH0][CH2...
CC(C)(C)S(=O)(=O)C1=C(OCCO)C=C2NCNC(Nc3ccc4c(c3)NCS4)=C2C1
EdAdIdCdSdAdLaPdTaIaPeYpHvKqLwAaDpLwRaYwLdSaRpGvTtVkStSwAtRaHgAnDvWvRrVaQiVkAiVkKnHwLpDpSvEvRqKvDlVqLvRvEqAlEvIvLlHvKvAlRdFdSpYqIaLfPaIwLrGhIwChNdEdPpEpFiLtGiItViTtEhYdMaPpNqGaSfLqNlEcLqLlHqRvKcTvElYpPvDdVqAdWlPlLlRlFlRqIqLlHlEsIvAlLvGsVqNlYsLqHcNpMdTvPqPrLkLhHqHlDdLdKdTsQnNqIfLtLaDhNpElFgHhVtKhIgAdDdFsGsLlSiKdWrRqMvEv...
EAICSALPTIPYHKLADLRYLSRGTVSSARHADWRVQVAVKHLDSERKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELLHRKTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFHVKIADFGLSKWRMEGGTIIYMPPENYEPGQKSRASIKHDIYSYAVITWEVLSRKQPFEDVTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERPSFLKCLIELEPVLRTFEEITFLEAVIQLK
6RNA_1_k12
1
-8.9
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174
P10539
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdYfTeVeAeVeVeGpAlTpGkApVlGnAvQvMlIlKvMcLvElEvSdTpLdPpIhDpKhIyRaYyLeAySaApRvSqAaGqKdSwLdKdFrKpDpQdDtIhTgIyEhEyTdTdElTpApFqEaGrVgDlIeAyLeFySdAhGeSlSvTsScAqKaYhAqPlYsAnVlKvAnGkVyVqVyVeDyNaTySpYnFcRlQpNpPpDlVePaLaVdVqPcElVqNpAlHvAsLlDvAnHhNqGrIyIhAyCdPaNfClSvTqInQqMvMcVlAlLcErPlVvRcQvKpWfGrLfDqReIkIeVkSeTkYaQdAaVqScGsAqGm...
GYTVAVVGATGAVGAQMIKMLEESTLPIDKIRYLASARSAGKSLKFKDQDITIEETTETAFEGVDIALFSAGSSTSAKYAPYAVKAGVVVVDNTSYFRQNPDVPLVVPEVNAHALDAHNGIIACPNCSTIQMMVALEPVRQKWGLDRIIVSTYQAVSGAGMGAILETQRELREVLNDGVKPCDLHAEILPSGGDKKHYPIAFNALPQIDVFTDNDYTYEEMKMTKETKKIMEDDSIAVSATCVRIPVLSAHSESVYIETKEVAPIEEVKAAIAAFPGAVLEDDVAHQIYPQAINAVGSRDTFVGRIRKDLDAEKGIHMWV...
4R4J_2_k12
0
-2.7
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174
P84751
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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TDRVSAGNLRVARVLYDFVNNEALPGTDIDQDSFWAGVDKVVTDLTPQNQDLLKTRDDLQAQIDKWHRHRVIEPLDPQAYREFLTEIGYLLPAPEDFTITTSGVDDEITTTAGPQLVVPILNARFALNAANARWGSLYDALYGTDVISESDGAEKGRGYNKVRGDKVIAYARQFLDDSVPLAGASYTDATGFKVEDGQLVVSLADTSAALADPGQFAGYTGTAENPKSILLANHGLHIEILIDPESQIGATDGAGVKDVILESAITTIMDFEDSVAAVDADDKVLGYRNWLGLNRGDLSEDVTKDDKTFTRVLNTDRTYT...
6AXE_3_k12
0
-2.6
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8182
Q7NDN8
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC
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VSPPPPIADEPLTVNTGIYLIESYSLDDKAETFKVNAFLSLSWKDRRLAFDPVRSGVRVKTYEPEAIWIPEIRFVNVENARDADVVDISVSPDGTVQYLERFSARVLSPLDFRRYPFDSQTLQIYLIVRSVDTRNIVLAVDLEKVGKNDDVFLTGWDIESFTAVVKPANFALEDRLESKLDYQLRISRQYFSYIPNIILPMLFILFISWTAFWSTSYEANVTLVVSTLIAHIAFNILVETNLPKTPYMTYTGAIIFMIYLFYFVAVIEVTVQHYLKVESQPARAASITRASRIAFPVVFLLANIILAFLFFVSPPPPIAD...
6F15_2_k12
0
-4.2
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169118
P68136
[CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][Branch2][CH1][=CH1][CH0][Branch1][O][C@@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][=N]
COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1
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3UFY_3_k12
1
-8.5
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753
O60760
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3VI5_3_k12
0
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174
Q9BS26
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PF3_1_k12
0
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s1
O95180
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8H9Y_1_k12
0
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5288834
P0DTL2
[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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7FCT_1_k12
0
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176
Q86TU7
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6WK1_4_k12
0
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7GID_1_k12
0
-2
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OCC(O)CO
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AMVVTLDGEILQPGMPLLHADDLAAVRGDGVFETLLVRDGRACLVEAHLQRLTQSARLMDLPEPDLPRWRRAVEVATQRWVASTADEGALRLIYSRGREGGSAPTAYVMVSPVPARVIGARRDGVSAITLDRGLPADGGDAMPWLIASAKTLSYAVNMAVLRHAARQGAGDVIFVSTDGYVLEGPRSTVVIATDPCLLTPPPWYPILRGTTQQALFEVARAKGYDCDYRALRVADLFDSQGIWLVSSMTLAARVHTLDGRRLPRTPIAEVFAELVDAAIVSDR
6Q1R_3_k12
0
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s452
O35403
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CCC(=O)N(C)CC1NC(C(F)(F)F)=CS1
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GPSLDFALSLLRRNVRQVQTDQGHFTMLGVRDRLAVLPRHSQPGKTIWIEHKLVNVLDAVELVDEQGVNLELTLITLDTNEKFRDITKFIPENISTASDATLVINTEHMPSMFVPVGDVVQYGFLNLSGKPTGRTMMYNFPTKAGQCGGVVTSVGKIIGIHIGGNGRQGFCAGLKRSYFAS
7WYL_1_k12
0
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46926550
122930
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CCCCCCCCC(=O)OC[C@H](O)CO
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7O8I_1_k12
0
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s142
P00742
[C@@H1][Branch2][Ring1][Branch2][CH0][=CH1][CH1][=CH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=N][C@@H1][C@H1][Branch1][O][C@H1][NH0][Ring2][Ring1][C][CH2][CH2][CH2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][N][CH2][CH2][CH2][N@@+1][Branch1][C]...
C[N+](C)(C)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21
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IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGEQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT
2BOK_1_k12
1
-9.2
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s4
P11309
[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][...
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
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SGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALC...
6S35_1_k12
1
-14.3
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139267761
P19549
[NH0][Branch2][Ring2][Branch2][CH0][Branch2][Ring2][Ring1][NH0][CH2][C@@H1][Branch2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH0][Branch1][C][FH0][=CH1][Ring1][Branch2][CH2][CH2][CH2][Ring2][Ring1][C][=OH0][Branch1][C][H][CH2][CH2][NH0][Branch1][C][H][H]
NCCNC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1
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PVWKDADTTLFCASDAKAYETEVHNVWATHACVPTDPNPQEIHLENVTENFNMWKNNMVEQMHEDIISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIHYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSDIRKAYCEINGTKWNKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQLFNNTCIGCNGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILLTRDGGANNTSNETFRPGG...
6USW_3_k12
1
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5288834
P0AEX9
[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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4BXI_1_k12
0
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75277403
P15559
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CNC(=O)C[C@H](C)O[P@@](=O)(O)OC
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4TUN_2_k12
0
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8117
P16009
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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1T2J_1_k12
0
-3
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447053
P04010
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1P0I_2_k12
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444205
P11609
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6C6J_3_k12
0
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439709
P08799
[C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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7B1A_3_k12
0
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753
P0A3G3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4IGT_1_k12
0
-2.9
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753
Q8DIF8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5H5R_1_k12
0
-3.1
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176
Q9U6Y3
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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s905
P00311
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1PHN_2_k12
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6581
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8117
Q00416
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6I59_3_k12
0
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439427
P08482
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][Ring2][Ring1][Branch1]
O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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ISSFEVRKATIDDYFELRNLICDVTRCTETLSREQAEERFRYNTYHPYCLVDTENGRIVGYAGFYIIPHLGRKNDSRIEHVIISKEYRNRGLGRLLCKQIIEDAKNKFNCGRIDLTVESHIAKKLYSSLEFEKVNTEVMRNSFISSFEVRKATIDDYFELRNLICDVTRCTETLSREQAEERFRYNTYHPYCLVDTENGRIVGYAGFYIIPHLGRKNDSRIEHVIISKEYRNRGLGRLLCKQIIEDAKNKFNCGRIDLTVESHIAKKLYSSLEFEKVNTEVMRNSF
6YUG_2_k12
2
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s71
P0ABQ6
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CN(CC1=CNC2=C(N1)C(N)NC(N)N2)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1
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1DDR_2_k12
1
-8.4
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s188
A0A087WNH6
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]3O)C2NCN1
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6B53_1_k12
1
-9.4
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259994
B1H234
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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MKQGGQGLQDYYLNQLRKEKILATVFLTNGFQLRGRVVSFDNWTVLLDVEGKQQLVFKHAISTFSPQKNVALN
4NOY_1_k12
0
-2.8
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753
Q70IY1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HMRVLGLNGWPRDFHDASAALLVDGRIAAFAEEERLTRKKHGYNTAPVQAAAFCLAQAGLTVDDLDAVAFGWDLPAMYRERLGGWPHSDSEALDILLPRDVFPRRTDPPLHFVQHHLAHAASAYYFSGEDRGAVLIVDGQGEEECVTLAHAEGGKITVLDTVPGAWSLGFFYEHVSEYTGLGGDNPGKLMGLAAHGTTVDETLSAFAFDSDGYRLNLIDPQARDPEDWDEYSVTERAWFAHLERIYRLPPNEFVRRYDPAKGRVVRDTRRDPYEYRDLAATAQAALERAVFGLADSVLARTGERTLFVAGGVGLNATMNG...
3VEN_1_k12
0
-3.6
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1166213
Q3Z3L4
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3LPF_1_k12
1
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s232
O69054
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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4EBF_1_k12
1
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311
Q9KHI5
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753
P49841
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6FJQ_1_k12
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s203
O43765
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1U0F_2_k12
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753
P10253
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8CB6_6_k12
0
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8117
Q2QRV3
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4KVK_1_k12
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15906
P03372
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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1QSB_1_k12
0
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4369116
P29476
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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5AD8_3_k12
1
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174
Q8DZV4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4ECF_1_k12
0
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s559
P29473
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5OEQ_3_k12
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8629
P25440
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1XEL_2_k12
1
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s851
P22734
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COc1ccc(CC2=CC(C3=C(C)NC(C)S3)NN2)cc1
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5K09_1_k12
1
-9.9
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447315
A4WBR1
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55285256
Q9P286
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4R9L_1_k12
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284
Q498M4
[CH1][=Branch1][C][=OH0][OH0][H]
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5IMZ_1_k12
0
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867
O07015
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1WOM_2_k12
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6503
Q0V8G3
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7D18_2_k12
0
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s1051
P00807
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3L9V_2_k12
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444279
P0C0Y9
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3DSY_4_k12
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166928
P16092
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1RGN_4_k12
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753
Q57664
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdSlKvLqAaNqTfNeVeMeVeVeGqGlAqGaFqVlGnSlNlLlVvKvRvLsLvEvLsGhVyNqQaVyHeVyVeDeNlLqLqSlAgEdKcIvNsVpPdDpHdPvArVyRhFyShEnTdSqIlTlDdDvAvLvLlAvSpLdQdDlErYgDqYeVyFeHyLdAwTfYnHqGaNfQvSlScIqHqDpPvLpAvDrHcEsNtNqTaLsTsTlLvKsLnYlEvRsLcKlHpFhKdRnLyKpKeVyVeYySeAaAeGfElEdTdDlIdVdSdLpHpNpNdDsSgPsYrSnMvSsKsInFnGsElFvYvSqVlYvYsHcKvQpHrQv...
ASKLANTNVMVVGGAGFVGSNLVKRLLELGVNQVHVVDNLLSAEKINVPDHPAVRFSETSITDDALLASLQDEYDYVFHLATYHGNQSSIHDPLADHENNTLTTLKLYERLKHFKRLKKVVYSAAGEETDIVSLHNNDSPYSMSKIFGEFYSVYYHKQHQLPTVRARFQNVYGPGEILGAGRWRGTPATVWRNVTPTFIYKALKGMPLPLENGGVATRDFIFVEDVANGLIACAADGTPGGVYNIASGKETSIADLATKINEITGNNTELDRLPKRPWDNSGKRFGSPEKARRELGFSADVSIDDGLRKTIEWTKANLAV...
2Q1U_3_k12
0
-3.9
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174
Q9I685
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdEvNqFwQdKfVpEaKfIpGaEaGdTqYfGgVtVkYtKfAiRaNgKvLvTvGrEaVtVwAiLkKgKkIgRwLdDpTcEvTpEcGqVqPvSvTvAlIvRvEqIvSqLvLcKqEvLlNdHdPqNqIaVfKhLfLdDdVwIdHcTdEdNsKiLiYmLtViFtEhFdLaHdQfDfLqKvKvFvMlDvAvScAlLpTpGaIdPdLvPlLlIlKlSlYaLlFlQlLvLlQvGsLlAvFsCcHvSvHvRpVwLaHqRqDqLdKdPrQrNqLwLgIdNhTqEqGqAhIiKhLgAyDrFtGrLvAcRvArFpGnVgPdVqRaTgYpTv...
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
4KD1_2_k12
0
-2.9
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174
P0DOK1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
NdDqCfIkFfEfVfKdHdEpGrKdVgTqGeYiAwCgLfVeGqDqKkViMkKfPqAqHvVrKdGhTaItDpNpAvDvLvArKpLfAdFwKdRaSdSpKqYqDsLiEiCiAgQgIhPdVpHvMrKnSvDsAhSfKyFaTdHqEdKdPdEfGdYwYwNdWwHpHlGgAiVwQgYdSdGpGnRwFtTkIdPfTpGpAsGdKdPrGnDhSfGnRtPfIiFgDhNpKvGrRhVgVaAwIgVfLfGwGwAaNpEpGdArRmTiAtLtSfViVwTgWaNdKvDnIhVtThKtIdTdPdEpGrAtEdEgWdNdDqCfIkFwEfVfKdHd...
NDCIFEVKHEGKVTGYACLVGDKVMKPAHVKGTIDNADLAKLAFKRSSKYDLECAQIPVHMKSDASKFTHEKPEGYYNWHHGAVQYSGGRFTIPTGAGKPGDSGRPIFDNKGRVVAIVLGGANEGARTALSVVTWNKDIVTKITPEGAEEWNDCIFEVKHEGKVTGYACLVGDKVMKPAHVKGTIDNADLAKLAFKRSSKYDLECAQIPVHMKSDASKFTHEKPEGYYNWHHGAVQYSGGRFTIPTGAGKPGDSGRPIFDNKGRVVAIVLGGANEGARTALSVVTWNKDIVTKITPEGAEEW
5H23_1_k12
0
-3.1
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s290
P83791
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4JQE_1_k12
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753
C1DMX5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3ZJI_1_k12
0
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1567
P49366
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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4HTF_3_k12
0
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