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
P0A2K1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSLPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRATTLLNPYFGEFGGMYVPQILMPALNQLEEAFVSAQKDPEFQAQFADLLKNYAGRPTALTKCQNI...
7LUT_2_k12
0
-2.6
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444655
P42556
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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QASDDYRDRSLSPARRAAALANLMTLDEMAAQLNCPRAADVMSDPAGFEADFPYFAHGIGGVYSASLEAGPEDNARAVMAMQQEVVSRSRFGIPAFVFEECLHGLLADGATQFPQAMAMACAFRPDMVRQVFEATAKEARSRGSQGCFSPNIDICTDPRWGRSEETWGEDPHVVTVSAKAIVEGLQGAPAEYLPANRIATSVKHFAGYGQGIGGRNFAPSHIGPVEMQNVVLPPFRAAITEAGSIGLMASHGEIDGVPAHADTHLLNDVLRDDWGFEGYVVSDWDDVRRIHSLHGVAGSEAEAAIMGLRAGVDIELANNG...
5Z87_5_k12
0
-4.4
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445325
B9JK80
[NH0][Branch2][Ring2][O][CH0][=Branch1][C][=OH0][CH2][CH2][C@@H1][Branch2][Ring1][#C][C@@H1][Branch2][Ring1][C][NH0][Branch1][=C][CH0][=Branch1][C][=OH0][OH0][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][OH0][H][Branch1][C][H][C@@H1][Branch1][#Branch2][CH2][C@@H1]...
CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
1EED_1_k12
1
-8.4
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753
P01031
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OCC(O)CO
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2ZYU_2_k12
0
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444655
Q8PVT6
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NC(=[NH2+])c1ccccc1
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5E8B_1_k12
0
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s498
Q04416
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5VXC_1_k12
1
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8E7X_1_k12
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130215601
Q9I685
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6F3Q_2_k12
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P37231
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MAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
4HLM_2_k12
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Q8IU60
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5QP6_1_k12
0
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s377
P0DOX5
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2D4V_1_k12
1
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753
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6Z2S_1_k12
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5232593
Q6B0I6
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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6OB2_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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6C89_2_k12
0
-3.5
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5288834
Q8BUV3
[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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5ERQ_2_k12
0
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s75
Q8Y5E4
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6NYH_1_k12
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s905
Q6P6C2
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4NJ4_2_k12
1
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447912
P51449
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O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
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5K3L_1_k12
1
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753
Q03137
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2XYU_2_k12
0
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444205
Q6P988
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7BLI_3_k12
0
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753
P30419
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6SKJ_2_k12
0
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15600
P97438
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC
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6W88_7_k12
0
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176
P42556
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4WCF_2_k12
0
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s741
Q99986
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446875
P09960
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3C7G_1_k12
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6503
P9WHT9
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NC(CO)(CO)CO
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5JTF_1_k12
0
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444205
P58154
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1UX2_1_k12
0
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s594
Q9HTJ1
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HGSALHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLITYPRALWWACETATTVYGDLYPVTLWGRLVAVVVMVAGITSFGLVTAALATWFVGREQER
5EBW_1_k12
0
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5288834
P9WGR1
[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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MLKKKQLTVLDLHPGAGKTRRVLPEIVREAIKKRLRTVILAPTRVVAAEMEEALRGLPVRYMTTAVNVTHSGTEIVDLMCHATFTSRLLQPIRVPNYNLNIMDEAHFTDPSSIAARGYISTRVEMGEAAAIFMTATPPGTRDAFPDSNSPIMDTEVEVPERAWSSGFDWVTDHSGKTVWFVPSVRNGNEIAACLTKAGKRVIQLSRKTFETEFQKTKNQEWDFVITTDISEMGANFKADRVIDSRRCLKPVILDGERVILAGPMPVTHASAAQRRGRIGRNPNKPGDEYMYGGGCAETDEGHAHWLEARMLLDNIYLQDG...
5RHV_3_k12
0
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174
P0A2K1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7LY8_2_k12
0
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3O5F_1_k12
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1549093
Q6P988
[C@@H1][Branch1][=Branch2][N@+1][Branch1][C][H][Branch1][C][H][H][CH2][CH2][CH2][CH2][CH2][Ring1][#Branch2]
[NH3+]C1CCCCC1
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SPLRVALYGFGNQNKEMAKMLVERKDVEIVAVISNKSNVGKDFGEVIGLAPQGILVTAGLDAAETLRTTNPQIAMLSTLSTVGDIESQLRACAENKVNVYTIAEELTFSWTSAPEKTKEMDELFKEHNVSLIGGGFLDGACCDMARTMAAMMHKIDKLDGGLQYNVDHYGQVLAIAHGVGLSEEEFYAENGPGWTSPTSYPKSYVYNMNDWFASAFGLTVIKTEEVKTPTKAPIELYSEAIGRAIPVGQCTGMIVTATTTTEEGVIIVEKQVGKCYEDGDEDMVFMNLEGNPTGGVGFTMKNPPTPAMTNTIAISRMFQT...
7R09_2_k12
2
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s83
Q9WYT0
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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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MKIDILDKGFVELVDVMGNDLSAVRAARVSFDEERDRHLIEYLMKHGHETPFEHIVFTFHVKAPIFVARQWFRHRIASYNELSGRYSKLSYEFYIPSPERLEGYKTTIPPERVTEKISEIVDKAYRTYLELIESGVPREVARIVLPLNLYTRFFWTVNARSLMNFLNLAADSHAQWEIQQYALAIARIFKEKCPWTFEAFLKYAYKGDILKEVQVHMKIDILDKGFVELVDVMGNDLSAVRAARVSFDMGLKDEERDRHLIEYLMKHGHETPFEHIVFTFHVKAPIFVARQWFRHRIASYNELSGRYSKLSYEFYIPSPE...
5IOT_2_k12
1
-9.5
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s625
Q9VW26
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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VTVLVVNSGSSSLKYAVVRPASGEFLADGIIEEIGSGAVPDHDAALRAAFDELAAAGLHLEDLDLKAVGHRMVHGGKTFYKPSVVDDELIAKARELSPLAPLHNPPAIKGIEVARKLLPDLPHIAVFDTAFFHDLPAPASTYAIDRELAETWHIKRYGFHGTSHEYVSQQAAIFLDRPLESLNQIVLHLGNGASASAVAGGKAVDTSMGLTPMEGLVMGTRSGDIDPGVIMYLWRTAGMSVDDIESMLNRRSGVLGLGGASDFRKLRELIESGDEHAKLAYDVYIHRLRKYIGAYMAVLGRTDVISFTAGVGENVPPVRR...
4IJN_1_k12
1
-7.5
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128963584
Q57U83
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5KGS_2_k12
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176
P29317
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4TR0_1_k12
0
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s735
Q04771
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COc1cc(C2=C(C)C(c3ccc([C@@H]4C=CN(C)CC4)cc3)=CNC2)cc(OC)c1OC
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RTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S7Y_1_k12
2
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s487
P24182
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2W6M_1_k12
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79718
Q3Z5M9
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5AP0_3_k12
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753
P08174
[CH2][Branch1][=Branch2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
QdDwCaGaLdPdPdDdVePdNqAwQdPwAdLcEvGdRdTgStFhPdEfDqTdVkIiTfYiKdCgEhEpSqFkVdKfIaPpGpEaKdDrSiVwItCqLhKpGpSsQdWiShDdIhEyEdFrCiNaRgSaCaEaVlPdTdRdLdNpSfAwSdLwKdQpPpYsInTpQdNgYhFhPhVaGfTdVkVtEaYtEdCgRdPpGpYwRaRaEdPpSvLdSgPrKmLwTgCqLhQpNvLsKyWiSpTdAdVdEpFrCiKgKfKaSfCePdNdPlGdEdIaRdNqGkQdIkDaVfPpGdGhIrLtFaGqAgTkIiSaFiSgCgNhTfGq...
QDCGLPPDVPNAQPALEGRTSFPEDTVITYKCEESFVKIPGEKDSVICLKGSQWSDIEEFCNRSCEVPTRLNSASLKQPYITQNYFPVGTVVEYECRPGYRREPSLSPKLTCLQNLKWSTAVEFCKKKSCPNPGEIRNGQIDVPGGILFGATISFSCNTGYKLFGSTSSFCLISGSSVQWSDPLPECREIYCPAPPQIDNGIIQGERDHYGYRQSVTYACNKGFTMIGEHSIYCTVNNDEGEWSGPPPECRGMQDCGLPPDVPNAQPALEGRTSFPEDTVITYKCEESFVKIPGEKDSVICLKGSQWSDIEEFCNRSCEV...
1OJY_1_k12
0
-3.9
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753
P12883
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdLqGeRaAeVeCeLeLdTeGpAlSlRfGdFlGnRvTlLlAvPlLvLvAlSvLvLhSaPaGqShVeLyVeLySeAdRqNdDpEvAsLlRvQvLsEvAvEvLnGvAaEpRvSrGnLyRhVyVhRyVqPrAfDdLqGlAdEpAvGrLlQvQsLvLlGvAvLlRvEvLdPdRdPgKpGpLhQqReLyLeLyIeNdNdAdGaSaLqGaDqVlSlKdGfFpVvDpLpSpDpSpTvQsVlNsNsYrWcAsLrNlLpTvSsMvLlCvLvTvSvSsVnLcKvAsFpPdDdSdPpGnLyNaRaTeVyVeNyIaSaSaLpClAlLvQdPd...
GLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYDKGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVR...
6USN_4_k12
0
-3.1
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s274
P04191
[CH2][CH2][C@H1][Branch1][N][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][CH2][CH0][=CH1][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][P][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][...
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C
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YASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLSKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFST
5NTI_1_k12
1
-11.7
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8172
318942
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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KGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPK
5MFP_4_k12
0
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s69
P06730
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][...
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IKHPLQNRWALWFFKNDKSKTWQANLRLISKFDTVEDFWALYNHIQLSSNLMPGCDYSLFKDGIEPMWEDEKNKRGGRWLITLNKQQRRSDLDRFWLETLLCLIGESFDDYSDDVCGAVVNVRAKGDKIAIWTTECENREAVTHIGRVYKERLGLPPKIVIGYQSHADTATKSGSTTKNRFVV
4TPW_3_k12
2
-6.9
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s654
P30656
[C@@H1][Branch2][Ring1][Ring2][NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][H][Branch2][Ring2][Ring2][CH2][OH0][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][N][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@H1...
CCCCCCCCCC=CCCC=C[C@@H](O)[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(O)O)[C@H]1O)NC(=O)CCCCCCCCCCC
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LLKPLPADKQIETGPFLEAVSHLPPFFDCLGSPVFTPIKADISGNITKIKAVYDTNPAKFRTLQNILEVEKEMYGAEWPKVGATLALMWLKRGLRFIQVFLQSICDGERDENHPNLIRVNATKAYEMALKKYHGWIVQKIFQAALYAAPYKSDFLKALSVTEEECLEKIRLFLVNYTATIDVIYEMYTQMNAELNYKVLLKPLPADKQIETGPFLEAVSHLPPFFDCLGSPVFTPIKADISGNITKIKAVYDTNPAKFRTLQNILEVEKEMYGAEWPKVGATLALMWLKRGLRFIQVFLQSICDGERDENHPNLIRVNAT...
4GJQ_1_k12
1
-8.7
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76635879
O31518
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH1][=CH1][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OC=COCCOCCOCCO
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4JXI_1_k12
0
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174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6XC0_2_k12
0
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679
P29274
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7PBB_2_k12
0
-2.6
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679
P33644
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7H7W_1_k12
0
-2.8
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679
A0A096P8D3
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7B5Z_2_k12
0
-1.8
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10047612
P41146
[CH2][Branch2][Ring1][#Branch1][C@H1][CH2][CH2][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][C@@H1][Branch1][Ring1][OH0][H][CH2][Ring1][=C][NH0][CH2][CH2][C@H1][Branch1][=N][CH0][=CH0][Branch1][C][ClH0][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][ClH0][CH2][CH2][Ring1][=C]
Cc1cccc2c1CC[C@H](CN1CCC(c3c(Cl)cccc3Cl)CC1)C[C@@H]2O
FdLaPdLlGvLlKlVcTvIlVlGvLlYlLvAvVlClVvGlGlLlLvGlNlCvLvVlMlYcVcIcLpRvHnTdKvMpKlTfAlTlNsIlYlIvFnNlLlAsLvAlDlTnLqVlLsLvTcLsPvFqQvGsTvDcIsLnLvGvFaWhPdFpGfNfAqLvClKlTsVnIqAlIsDvYlYlNnMlFqTsSvTlFqTsLlTlAvMlSlVvDvRlYlVcAcIlCvHpPvRgTdSsSvKvAsQvAvVsNsVvAvIsWvAvLvAsScVvVpGrVvPqVqAsIvMqGwSgAfQdVcEpDpEpEgItEhCtLgVrEdIqPdTpPpQlDlYp...
FLPLGLKVTIVGLYLAVCVGGLLGNCLVMYVILRHTKMKTATNIYIFNLALADTLVLLTLPFQGTDILLGFWPFGNALCKTVIAIDYYNMFTSTFTLTAMSVDRYVAICHPRTSSKAQAVNVAIWALASVVGVPVAIMGSAQVEDEEIECLVEIPTPQDYWGPVFAICIFLFSFIVPVLVISVCYSLMIRRLRGVRLLSGSREKDRNLRRITRLVLVVVAVFVGCWTPVQVFVLAQGLGVQPSSETAVAILRFCTALGYVNSCLNPILYAFLDENFKACFRK
5DHH_2_k12
1
-9.7
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s132
O00764
[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][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Ring1]
CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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EECRVLSIQSHVIRGYVGNRAATFPLQVLGFEIDAVNSVQFSNHTGYAHWKGQVLNSDELQELYEGLRLNNMNKYDYVLTGYTRDKSFLAMVVDIVQELKQQNPRLVYVCDPVLGDKWDGEGSMYVPEDLLPVYKEKVVPLADIITPNQFEAELLSGRKIHSQEEALRVMDMLHSMGPDTVVITSSDLPSPQGSNYLIVLGSQRRRNPAGSVVMERIRMDIRKVDAVFVGTGALFAAMLLAWTHKHPNNLKVACEKTVSTLHHVLQRTIQCAKAQAGEGVRPSPMQLELRMVQSKRDIEDPEIVVQATVL
3FHX_3_k12
2
-6.7
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444205
Q9GZQ8
[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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1R42_1_k12
0
-4.7
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176
P0AEX9
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3W6A_1_k12
0
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6503
P24941
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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1AD1_1_k12
0
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72771098
O00182
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CC1(C)CCc2c(ccc3c2OC[C@@H](c2ccc(O)cc2O)C3)O1
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7E4C_1_k12
1
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82685057
P29563
[CH1][=CH0][Branch1][O][CH1][Branch1][C][CH3][NH0][Branch1][C][H][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][S]
CC(NO)c1ccc(O)cc1O
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MSVYPKALRDEYIMSKTLEVKLAFERKTCKKVAIKIISKLNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVLA
4BDB_2_k12
2
-6
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s193
C3K630
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][Branch1][=CH0][Ring1][Branch2][BrH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][H]
BrC1=C2NCNC2NCN1
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MKAVVPTGKIYLGSPFYSDAQRERAAKAKELLAKNPSIAHVFFPFDDGFTDPDEKNPEIGGIRSMVWRDATYQNDLTGISNATCGVFLYDMDQLDDGSAFEIGFMRAMHKPVILVPFTEHPEKEKKMNLMIAQGVTTIIDGNTEFEKLADYNFNECPSNPVRGYGIY
1S2I_1_k12
0
-4.9
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s580
Q9LFJ8
[CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][=C][SH0][CH2][C@H1][CH2][CH2][CH2][NH0][Branch1][C][CH3][CH2][Ring1][#Branch1][NH0][Branch1][C][H][CH0][=CH0][Ring2][Ring1][Ring2][CH0][=CH0][Branch1][#Branch1][CH2][CH2][CH2][CH2][Ring1][=Branch1][SH0][Ring1][=Branch2]
CN1CCC[C@H](CSC2Nc3sc4c(c3C(N)N2)CCCC4)C1
VdTdLkCdSdPdTdEpDvDqWvPvGlMlFqLvLqAlAvAvSfFpTvDpFdIpGgPdEvSlAvTvAlWqRcTvLqVfPdTvDvGqAkVmVfVdRqDdGvShEgVtVqGwMiAkLgYwMgDfLkRwLfTqVfPfGvElVfVtLfPgTeAtGeLiSdFsVgAgVgAhPpTvHdRpRpRpGcLrLsRvAvMrClAvEsLnHlRvRvIcAlDvSvGpYgPqVkAyAkLaHfAdSpEdGdGpIpYcGvRvFvGlYwGaPqAaTfTkLwHwEkLwTkVfDqRlRvFpAwRdFfHdApDpAqPpGdGpGdLdGdGdSaSqVkRdLkVa...
VTLCSPTEDDWPGMFLLAAASFTDFIGPESATAWRTLVPTDGAVVVRDGSEVVGMALYMDLRLTVPGEVVLPTAGLSFVAVAPTHRRRGLLRAMCAELHRRIADSGYPVAALHASEGGIYGRFGYGPATTLHELTVDRRFARFHADAPGGGLGGSSVRLVRPTEHRGEFEAIYERWRQQVPGGLLRPQVLWDELLAEAKAAPGGDRESFALLHPDGYALYRVDRTDLKLARVSELRAVTADAHCALWRALIGLDSMERISIITHPQDPLPHLLTDTRLARTTWRQDGLWLRIMNVPAALEARGYAHEVGEFSTVLEVSDG...
6VUR_3_k12
1
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9816401
P49888
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C[C@@H](O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(=O)O
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1LOD_1_k12
2
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716515
Q9UBN7
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CC1=C(Nc2ccc(C(C)C)cc2)NC(=O)NN1
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5KH9_2_k12
2
-6.6
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s76
Q8IU60
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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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GTTKHSKLLILGSGPAGYTAAVYAARANLQPVLITGMEKGGQLTTTTEVENWPGDPNDLTGPLLMERMHEHATKFETEIIFDHINKVDLQNRPFRLNGDNGEYTCDALIIATGASARYLGLPSEEAFKGRGVSACATSDGFFYRNQKVAVIGGGNTAVEEALYLSNIASEVHLIHRRDGFRAEKILIKRLMDKVENGNIILHTNRTLEEVTGDQMGVTGVRLRDTQNSDNIESLDVAGLFVAIGHSPNTAIFEGQLELENGYIKVQSGIHGNATQTSIPGVFAAGDVMDHIYRQAITSAGTGCMAALDAERYLDGL
1TDF_2_k12
1
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14235073
P9WQE1
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O=C(O)c1cccc2ccsc12
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6S7M_1_k12
2
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97358977
P03372
[OH0][Branch1][#C][C@H1][Branch1][Ring1][CH2][CH3][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=OH0][CH0][=CH1][CH0][Branch1][C][ClH0][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][Branch2]
CC[C@@H](Oc1ccc(Cl)c(Cl)c1)C(=O)NC
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7FKZ_1_k12
2
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s593
P51449
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CC1C=C2C(=C(c3ccc(C(=O)O)cc3)NN2C(=O)c2c(Cl)cccc2Cl)S1
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6TLT_3_k12
1
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s255
P17117
[NH0][Branch2][Ring1][O][CH0][=Branch1][C][=OH0][CH2][CH0][=CH0][CH0][=Branch1][=Branch2][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][OH0][H][Branch1][N][CH2][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][SH0][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C...
CN(C)c1ccc(N(Cc2cc(Cl)cs2)C(=O)CC2=c3c(O)cccc3=CNC2)cc1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSSGFRKMAFPSGKVEGCMVQ...
8SXR_1_k12
1
-8.3
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174
P03313
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ALPDFTSDRYKDAYSRINAIVIEGEQEAHDNYIAIGTLLPDHVEELKRLAKMEMRHKKGFTACGKNLGVKADMDFAREFFAPLRDNFQTALGQGKTPTCLLIQALLIEAFAISAYHTYIPVSDPFARKITEGVVKDEYTHLNYGEAWLKANLESCREELLEANRENLPLIRRMLDQVAGDAAVLQMDKEDLIEDFLIAYQESLTEIGFNTREITRMAAAALV
4TW3_1_k12
0
-3.2
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679
P09889
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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VIDAINSGATLKDINAIPDDMMDDIYSYAYDFYNKGRIEEAEVFFRFLCIYDFYNVDYIMGLAAIYQIKEQFQQAADLYAVAFALGKNDYTPVFHTGQCQLRLKAPLKAKECFELVIQHSNDEKLKIKAQSYLDAIQ
7NRG_3_k12
0
-2.3
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s649
Q31QJ2
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][Branch1]
CC1NC=C(COP(=O)(O)O)C(CN)=C1O
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KTIKSDEIFAAAQKLMPGGVSSPVRAFKSVGGQPIVFDRVKDAYAWDVDGNRYIDYVGTWGPAICGHAHPEVIEALKVAMEKGTSFGAPCALENVLAEMVNDAVPSIEMVRFVNSGTEACMAVLRLMRAYTGRDKIIKFEGCYHGHADMFLVKAGSGVATLGLPSSPGVPKKTTANTLTTPYNDLEAVKALFAENPGEIAGVILEPIVGNSGFIVPDAGFLEGLREITLEHDALLVFDEVITGFRIAYGGVQEKFGVTPDLTTLGKIIGGGLPVGAYGGKREIMQLVAPAGPMYQAGTLSGNPLAMTAGIKTLELLRQPG...
3FQA_1_k12
1
-7.9
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174
P00520
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MADEVLIEQRDRVLLITINRPDARNAVNRAVSQGLAAAADQLDSSADLSVAIITGAGGNFCAGMDLKAFVSGEAVLSERGLGFTNVPPRKPIIAAVEGFALAGGTELVLSCDLVVAGRSAKFGIPEVKRGLVAGAGGLLRLPNRIPYQVAMELALTGESFTAEDAAKYGFINRLVDDGQALDTALELAAKITANGPLAVAATKRIIIESASWAPEEAFAKQGEILMPIFVSEDAKEGAKAFAEKRAPVWQGK
3TRR_1_k12
0
-2.3
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4764
P07607
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O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
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6GYJ_1_k12
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s163
Q7MVL1
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1ZMC_1_k12
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176
O60885
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4PS5_3_k12
0
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753
P26664
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3SU6_1_k12
0
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174
Q8DIF8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8FYG_2_k12
0
-2.8
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802
P06276
[NH0][Branch1][C][H][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][#C]
O=C(O)Cc1c[nH]c2ccccc12
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5KOD_2_k12
2
-6.9
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s129
Q5S3I3
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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6RFU_2_k12
1
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s299
Q9ZFE4
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GFLAGKKILITGLLSNKSIAYGIAKAMHREGAELAFTYVGQFKDRVEKLCAEFNPAAVLPCDVISDQEIKDLFVELGKVWDGLDAIVHSIAFAPRDQLEGNFIDCVTREGFSIAHDISAYSFAALAKEGRSMMKNRNASMVALTYIGAEKAMPSYNTMGVAKASLEATVRYTALALGEDGIKVNAVSAGPIKTLAASGISNFKKMLDYNAMVSPLKKNVDIMEVGNTVAFLCSDMATGITGEVVHVDAGYHCVSMGNVL
4J3F_3_k12
1
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90655273
D4QFE7
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OS(O)(O)CCN1CCOCC1
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2A7N_1_k12
0
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174
Q9UPT6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4PXJ_2_k12
0
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753
P07711
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV
2XU4_2_k12
0
-2.7
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s134
Q8CM25
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7R39_1_k12
1
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444279
Q02127
[CH2][Branch1][N][CH2][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][OH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC[N+](C)(C)O
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6LP6_5_k12
0
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753
P50120
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5WPK_2_k12
0
-3.5
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753
Q4D3W2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIE
3W1N_2_k12
0
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11351266
Q40280
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CCO[C@@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
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8HUO_1_k12
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33032
O00560
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N[C@@H](CCC(=O)O)C(=O)O
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7FTA_4_k12
0
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s676
P29274
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5K1I_1_k12
1
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14389509
P28790
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2AAW_1_k12
2
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s368
P02879
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=OH0][=CH1][NH0][Ring1][N][H]
CNC(=O)C1=CNC2=C(N1)NC(N)NC2=O
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7XZU_1_k12
1
-7.1
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MSHYRSNVRDQVFNLFEVLGVDKALGHGEFSDVDVDTARDMLAEVSRLAEGPVAESFVEGDRNPPVFDPKTHSVMLPESFKKSVNAMLEAGWDKVGIDEALGGMPMPKAVVWALHEHILGANPAVWMYAGGAGFAQILYHLGTEEQKKWAVLAAERGWGSTMVLTEPDAGSDVGAARTKAVQQADGSWHIDGVKRFITSGDSGDLFENIFHLVLARPEGAGPGTKGLSLYFVPKFLFDVETGEPGERNGVFVTNVEHKMGLKVSATCELAFGQHGVPAKGWLVGEVHNGIAQMFEVIEQARMMVGTKAIATLSTGYLNAL...
6KSE_2_k12
1
-13.5
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164472
P09960
[CH0][Branch1][O][OH0][CH2][CH2][NH0][CH2][CH2][CH2][CH2][Ring1][Branch1][=CH1][CH1][=CH0][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][Ring2][Ring1][Branch1]
c1ccc(Cc2ccc(OCCN3CCCC3)cc2)cc1
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VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVY...
3FH8_2_k12
1
-10.7
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