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
444205
Q9UM47
[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
CdPqRdApAdCpQpAvKqRqGpDpQlRaCqDdRvEvCqNlSdPvGnCsGqWgDsGnGlDqClSlLqSnVdGrDaPlWlRvQqCqEpAdLdQpClWlRvLqFlNpNpSlRaCdDdPpAsCqScSdPlAsCsLvYrDsNqFcDcCvHvAcGvGdRpElRsTaCqNpPpVvYcElKvYvClAlDvHqFaApDpGlRaCdDdQvGsCcNcTfElElCqGqWnDsGlLcDsCvApSpEpVqPdAfLdLwAaRpGfVkLkVkLwTwVfLqLdPfPpEvEvLcLvRvSsSvAsDsFqLqQrRvLlSsAnIsLlRsTfSgLkRdFfRd...
CPRAACQAKRGDQRCDRECNSPGCGWDGGDCSLSVGDPWRQCEALQCWRLFNNSRCDPACSSPACLYDNFDCHAGGRERTCNPVYEKYCADHFADGRCDQGCNTEECGWDGLDCASEVPALLARGVLVLTVLLPPEELLRSSADFLQRLSAILRTSLRFRLDAHGQAMVFPYHVIGSVVMLEIDNRLCLQNDHCFPDAQSAADYLGALSAVERLDFPYPLRDVRGEPDIQMTQSPSSLSASVGDRVTITCRASQSIASYLAWYQQKPGKAPKLLIYDASNLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQAYK...
5CZX_1_k12
2
-5.2
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753
P91938
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MQPKDTPELRALYKSFEEESIIPLWTQLGDLMPIHPKSKAVPHVWKWSTLLRLARKSGELVPVGRGGERRALGLANPGLGGNAYISPTMWAAIQYLGPRETAPEHRHSQNAFRFVVEGEGVWTVVNGDPVRMSRGDLLLTPGWCFHGHMNDTDQPMAWIDGLDIPFSQQMDVGFFEFGSDYATPNFSRGERLWCHPGLRPLSGLQNTVASPIGAYRWEFTDRALTEQLLLEDEGQPATVAPGHAAIRYVNPTTGGDVMPTLRCEFHRLRAGTETATRNEVGSTVFQVFEGAGAVVMNGETTKLEKGDMFVVPSWVPWSLQ...
3NST_1_k12
0
-2.5
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s857
A8PDE3
[C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH2][NH0][Branch1][C][H][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][Ring1][#C][Ring1][O][OH0][C@@H1][Ring2][Ring1][Branch2][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1]...
NC1=C2NCN([C@@H]3O[C@H](CO[P@](=O)(O)OC4CCCC4)[C@H](O)[C@H]3O)C2NCN1
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HHVHPLPDSVPESEDLFAPPPRMQGKEGRPKPHIGPNYESYVKEWAKTVGPNSDEWWAAKARETLDWYDDFKTVRAGGFEHGDVQWFPEGTLNAAYNCLDRHYYKNPKKTAIIYEADEPSESREVSYEELMQETCRVANVLKSYGVKKGDAVSIYLPMTWQAAAAFLACARIGAIHSAVFAGFSAESLRDRVNDCECKVLITTDEGRRGGKTIATKQIVDAALQQCPLVENVLVLRRTGNKVPMTEGRDKWWDEECAKMPAYCPCERMASEDPLFILYTSKPKGVVHSTAGYLLGTALTLKYVFDAHPDDRFACMADIGW...
8G0R_1_k12
1
-9
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753
Q58466
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SKLKLSDWFNPFKRPEVVTMTKWKAPVVWEGTYNRAVLDNYYAKQKITVGLTVFAVGRYIEHYLEEFLTSANKHFMVGHPVIFYIMVDDVSRMPLIELGPLRSFKVFKIKPEKRWQDISMMRMKTIGEHIVAHIQHEVDFLFCMDVDQVFQDKFGVETLGESVAQLQAWWYKADPNDFTYERRKESAAYIPFGEGDFYYHAAIFGGTPTQVLNITQECFKGILKDKKNDIEAQWHEESHLNKYFLLNKPTKILSPEYCWDYHIGLPADIKLVKMSWQTKEYNVVRNNVSKLKLSDWFNPFKRPEVVTMTKWKAPVVWEGT...
2VS4_1_k12
0
-3.4
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135062101
Q83884
[CH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=C][NH0][CH2][CH2][CH2][CH0][Ring1][Branch1][=OH0]
COc1ccc(-c2ccccc2N2CCCC2=O)cc1
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SMLDDAKARLRKYDIGGKYSHLPYNKYSVLLPLVAKEGKLHLLFTVRSEKLRRAPGEVCFPGGKRDPTDMDDAATALREAQEEVGLRPHQVEVVCCLVPCLIDTDTLITPFVGLIDHNFQAQPNPAEVKDVFLVPLAYFLHPQVHDQINHIFEYTNPEDGVTYQIKGMTANLAVLVAFIILEKKPT
5QGM_3_k12
1
-7.7
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s963
B2RK02
[CH1][Branch2][Ring1][O][NH0][CH2][CH2][NH0][Branch1][P][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][NH0][CH2][C@H1][Branch1][C][FH0][CH2][Ring1][Branch1][CH2][CH2][Ring1][S][NH0][Branch1][C][H][CH0][=CH0][Branch2][Ring2][O][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][ClH0][=CH0][Branch2][Ring1][Branch1][OH0][CH0][=CH1]...
O=C(CCCN1CC(F)C1)N1CCN(C2NC=C3NCNC(Nc4cc(Cl)c(OC5=CCN6NCNC6=C5)c(Cl)c4)=C3N2)CC1
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ALLRILKETELRKVKVLGSGAFGTVYKGIWIPDGENVKIPVAIKVLRENTSPKANKEILDEAYVMAGVGSPYVSRLLGICLTSTVQLVTQLMPYGCLLDHVRENRGRLGSQDLLNWCMQIAKGMSYLEDVRLVHRDLAARNVLVKSPNHVKITDFGLARLLDIDVPIKWMALESILRRRFTHQSDVWSYGVTVWELMTFGAKPYDGIPAREIPDLLEKGERLPQPPICTIDVYMIMVKCWMIDSECRPRFRELVSEFSRMARDPQRFVVIQN
7PCD_1_k12
1
-10.6
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174
Q8ZK57
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3EC7_3_k12
0
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s1024
P68136
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CO[C@@H]1C[C@H](C)O[C@@H](C=C[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)C=CC(C)=C[C@@H](O)[C@H](OC)C[C@@H]3CCC[C@@H](C[C@H](OC)[C@@]4(CO4)[C@@H](OC)C[C@@H](OC)[C@@H]2C)O3)C1
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TALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPSYVGDEAQSKRGILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPKANREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNVPIYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIKEKLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPETLFQPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVMSGGTTMYPGIADRMQKEITALAPSTMKIKIIAPPERKYS...
3M6G_1_k12
1
-9.9
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5288834
P11609
[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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4LT1_2_k12
0
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s136
E3VWI3
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C[C@@H](NC1NC(=C2C=CC=C(Cl)N2)NC(N[C@H](C)C(F)(F)F)N1)C(F)(F)F
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6ADG_2_k12
2
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60699579
P33038
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CC(=O)Nc1cc2c(cc1Cl)OCO2
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7G9F_3_k12
0
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444205
Q00719
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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EVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQPNIPDIPAHLWYFGLIGTCL
6XRV_2_k12
0
-4.5
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s18
P07900
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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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SYDYDLIIIGGGSGGLAAAKEAAQYGKKVMVLDFVTPTPLGTRWGLGGTCVNVGCIPKKLMHQAALLGQALQDSRNYGWKVEETVKHDWDRMIEAVQNHIGSLNWGYRVALREKKVVYENAYGQFIGPHRIKATNNKGKEKIYSAERFLIATGERPRYLGIPGDKEYCISSDDLFSLPYCPGKTLVVGASYVALECAGFLAGIGLDVTVMVRSILLRGFDQDMANKIGEHMEEHGIKFIRQFVPIKVEQIEAGTPGRLRVVAQSTNSEEIIEGEYNTVMLAIGRDACTRKIGLETVGVKINEKTGKIPVTDEEQTNVPYI...
2CFY_1_k12
1
-13.3
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s714
P25321
[NH0][Branch1][C][CH3][CH2][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][CH1][Branch1][C][ClH0][NH0][Branch1][C][H][CH1][Ring1][=C][Ring1][=Branch2]
CN1CNC2=CNC(Cl)NC21
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GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKF...
5N1N_1_k12
0
-4.3
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s501
P00442
[C@H1][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][OH0][Ring1][S]
O[C@H]1C[C@H](O)[C@@H](COP(O)O)O1
KdKaWdTqPfPdRqSdPpFlNrLdVvQlEnTvLcFlHvDpPlWlKlLlLlIlAlTvIlFlLpNdRvTfSdGpKvMpArIvPvVlLsWvKvFvLcEvKvYvPvSaAlEvVvAlRlTvAdDdWlRvDvVqSlEvLsLcKvPvLgGpLcYsDsLvRvAsKvTqIrVnKqFqSsDvEcYvLpTpKpQdWdKdYfPsIcEpLgHrGrIdGhKlYqGsNrDlSsYnRcInFgCnVhNvEnWlKvQvVhHdPdEpDdHpKsLvNvKvYsHsDvWvLcWvEvNcHvEvKvLvSd
KKWTPPRSPFNLVQETLFHDPWKLLIATIFLNRTSGKMAIPVLWKFLEKYPSAEVARTADWRDVSELLKPLGLYDLRAKTIVKFSDEYLTKQWKYPIELHGIGKYGNDSYRIFCVNEWKQVHPEDHKLNKYHDWLWENHEKLS
7KZ1_2_k12
0
-4.4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
P29474
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
FdPdRwVwKaNqWpEvVvGgSdIiTaYdDfTpLlSqAvQpAfQdQdDdGwPqCdTdPpRvRdCdLpGlSpLdVpFdPtAvPlEpQvLlLlSvQlAlRlDvFqIlNqQvYvYcSvSvIvKvRnShGpShQpAvHsEvQvRvLnQvEvVqEvAvEvVcAvAvTpGvTgYdQdLdRdEpSvEsLvVlFvGqAqKlQvAqWlRqNaAaPfRlCdVlGqRnIlQcWsGvKfLeQaVeFaDeAaRqDvCdRdSfAvQvEsMvFvTvYvIvClNvHvIlKqYqAqTcNvRlGqNaLgRgSkAyIkTyVfFyPhQfRdCdPpGpRwGf...
FPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAA...
6PP1_4_k12
0
-3.7
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57449
Q9PPB4
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCC[C@@H](N)C(=O)O
KdNdIdIqIfGaAeMeTeAaLdIaTfPfFdKdNpGrKhVgDpElQvSlYlAlRvLlIlKvRvQlIqEvNqGqIgDaAeVyVePaVqGdTvTlGhEvSvAvTpLdTdHpEvErHlRlTvCrIlElIsAnVqEvTsCcKpGpThKnVyKfVyLaAyGeAqGeSeNlAdTlHvDrAsVlGvLsAlKvFsAnKqEvHnGgAhDqGhIyLeSyVeAhPrYaYdNvKaPdTdQlQvGrLsYlEvHsYvKvAsInAlQvSsVhDpIhPaVyLeLyYeNaVdPcGvRgTrGvCyEgInSaTlDvTsIlIvKvLcFcRvDvCrEpNrIh...
KNIIIGAMTALITPFKNGKVDEQSYARLIKRQIENGIDAVVPVGTTGESATLTHEEHRTCIEIAVETCKGTKVKVLAGAGSNATHDAVGLAKFAKEHGADGILSVAPYYNKPTQQGLYEHYKAIAQSVDIPVLLYNVPGRTGCEISTDTIIKLFRDCENIYGVEASGNIDKCVDLLAHEPRMMLISGEDAINYPILSNGGKGVISVTSNLLPDMISALTHFALDENYKEAKKINDELYNINKILFCESNPIPIKTAMYLAGLIESLEFRLPLCSPSKENFAKIEEVMKKYKIKGFKNIIIGAMTALITPFKNGKVDEQSY...
7KO3_1_k12
0
-4.4
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965
P02185
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CCCCCCCCC=CCCCCCCCC(=O)O
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7OTS_2_k12
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s1117
D0VWR1
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5H2F_7_k12
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867
Q3ZBT1
[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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9AXG_1_k12
0
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444205
P06213
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3W12_1_k12
0
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s17
P0C0Y9
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OCCN1CCN(CCS(O)(O)O)CC1
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4GRV_1_k12
0
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6503
P44849
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6NLE_1_k12
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s642
P08637
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3N71_3_k12
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33032
O00560
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7FTC_5_k12
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445395
Q2NB98
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3P7N_1_k12
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s12
Q96MU7
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CNC1=C2NCN(Cc3cc(Cl)ccc3NS(C)(=O)=O)C2NC(Cl)N1
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8Q4T_1_k12
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447053
P09147
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5HU8_2_k12
0
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679
Q8IU60
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5QOR_4_k12
0
-1.8
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s692
Q8TF76
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][CH0][Branch1][C][IH0][=CH1][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
NC1=C2C(I)=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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PVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQIKRKIQEFHRTMLNFSSATDLL...
6G34_1_k12
1
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753
Q3YY33
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4D1N_2_k12
0
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s555
O14965
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Cc1cc(NC(=O)CCC(=O)c2ccc(F)c(C(F)(F)F)c2)ccc1C1NN(C(C)C)C2=C1C(N)NCN2
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6HJJ_3_k12
1
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53631819
P42330
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Cc1cc2c(cc1C)NCN2
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4D6S_2_k12
2
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s597
P23903
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CN[C@@H]1CCO[C@](C)(n2cc(C3=CNC(=O)C3C3=CN=C4CC=CC=C34)c3ccccc32)[C@@H]1OC
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6E4T_3_k12
1
-9.1
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8117
Q53891
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6R6K_2_k12
0
-3
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s706
P49841
[C@H1][Branch2][Ring2][C][CH0][Branch2][Ring1][=N][NH0][Branch1][C][H][C@H1][Branch1][#C][C@H1][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][OH0][H][CH2][C@H1][CH2][CH2][CH2][Ring1][Ring2][=OH0][C@@H1][C@@H1][Branch1][Branch2][C@@][Ring1][Ring1][Branch1][C][CH3][CH3][CH2][NH0][Ring2][Ring1][#Branch...
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@@H]1C(=O)N[C@@H](CC1CCC1)[C@@H](O)C(N)=O)C2(C)C)C(C)(C)C
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRqHcVsIlCpTdSpEvDcMqLaNpPpNpYsEvDvLsLvIvRpKdSdNqHvNrFmLwViQgAdGpNpVdQtLwRgVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDdTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQmCwAgMqRfPpNlFrTkIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYfDrCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
6XQU_1_k12
1
-8.4
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s966
P18031
[CH1][Branch2][Ring2][Ring1][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch2][Ring1][Ring2][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][CH2][NH0][Branch1][C][CH3][CH3][=CH1][CH1][=CH1][Ring1][P][NH0][Branch1][C][H][CH1][Branch1][O][OH0][CH2][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH0]...
CN(C)CCCNS(=O)(=O)c1cccc(NC2NC3=C(NCN3)C(OCC3CCCCC3)N2)c1
KdAdLdRdPvDvMvGpYpNaTdLcAnNqFkRaIfEdKaKfIpGdRdGdQpFfSkEtVwYtRwAiAaCgLnLvDpGrVaPiVwAiLkKiKkVgQaIcFvDvLvMvDcApKvAlRvAvDvCvIqKvEvIqDvLvLqKcQvLdNdHdPqNqVaIwKhYwYdAdSwFyIdEdDpNnEiLiNiItViLtEhLdAaDdApGaDqLqSlRvMvIlKvHvFcKvKvQvKvRhLaIdPqEvRlTlVlWlKlYaFlVlQsLvClSvAvLlEvHvMvHvSvRpRvVdMaHqRpDqIdKdPsArNqVwFgIqThApTdGsVhViKhLgGhDd...
KALRPDMGYNTLANFRIEKKIGRGQFSEVYRAACLLDGVPVALKKVQIFDLMDAKARADCIKEIDLLKQLNHPNVIKYYASFIEDNELNIVLELADAGDLSRMIKHFKKQKRLIPERTVWKYFVQLCSALEHMHSRRVMHRDIKPANVFITATGVVKLGDLGLGGTPYYMSPERIHENGYNFKSDIWSLGCLLYEMAALQSPFYGDKMNLYSLCKKIEQCDYPPLPSDHYSEELRQLVNMCINPDPEKRPDVTYVYDVAKRMHACTA
6S75_1_k12
1
-8.4
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174
P0AEX9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdKaIdEdEpGqKeLfVeIeWeIdNaGpDlKfGlYqNvGlLlAlEvVlGqKvKvFlEcKvDvTpGvIhKhVyThVyEdHhPdDpKpLlElEvKvFqPlQvVqAqAlTpGrDgGdPgDqIkIyFkWdAfHlDqRqFqGqGqYcAvQvSsGvLfLfAdEfIdTdPdAdApAvFlQvDvKqLfYdPpFvTqWqDvAsVqRdYdNpGnKtLgIfAwYaPfIwAaVkEkAwLkSwLkIkYfNfKcDvLvLpPvNdPqPaKqTaWpEvEcIqPlAvLvDqKvEvLvKvAvKvGqKaSaAaLeMaFeNaLlQlEfPcYlFqTlWqPl...
MKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPAAAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYAAGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSAVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAA...
7VN8_2_k12
0
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s531
P00740
[CH3][NH0][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][Branch2][C@@H1][CH2][CH2][CH2][CH2][Ring1][Branch1][C@H1][NH0][Branch1][C][H][CH1][Branch2][Ring2][=C][NH0][Branch1][C][H][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Branch2][Ring1][#Branch2][CH0][...
COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1NC1NC=C2[C@H](N1)N(C1CCCC1)c1ccccc1C(=O)N2C
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6CD5_1_k12
1
-9.3
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8189
P31224
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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DTVPLPAPIIEAFPVEAIAEAIAGELDKDSVNDTITQADLDTMTAIPLPSLGLTGEDLSVLNNEVFTNAIELAIWSNNIGELPDLSEALPALENIEANGANITVFPDANYPNLTNVDLSQNNFGFNIPKFVGMEGLVSINMENAGLSGYIAEDIWMNMPNLDSLILNENHLISIPEDIFLSQQLGTHSFANQTATYPPTTIKQGENLKVFVPFIYQALDFIAPLIIIKDNGRTLYEPPYPTYDGSYMYTIETAGLQPGEHLLEISLGYYTGWYDFPVTIT
5HZL_1_k12
0
-3.5
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10855723
P29475
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH1][=OH0]
O=CCCCCCCCC=O
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PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIGGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHRRRRRR
7OOW_1_k12
0
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753
P11609
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3II3_1_k12
0
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5232593
Q944B0
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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4JYS_1_k12
0
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s434
P12758
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C[C@@H](O)[C@H](N)C1NC(Cc2ccc(O)cc2)=C(O)N1CC=O
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8BAN_1_k12
2
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445395
Q4D3W2
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3W2K_3_k12
1
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s636
P00396
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1H2Y_2_k12
1
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s381
Q97UL5
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch2][Ring1][=Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH2][Ring1][O][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][Branch1][OH0][H]
NC1=CCN([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
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HGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLV
6CVU_1_k12
2
-6.5
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174
P33224
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3UXV_4_k12
0
-3.3
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s671
P58154
[NH0][Branch1][C][H][CH0][=Branch2][Ring2][Ring2][=CH0][NH0][Branch1][C][H][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][OH0][Ring2][Ring1][Branch1][CH1][=CH1][CH1][=CH1][Ring2][Ring1][N]
O=C(CCCCCCc1ccccc1)[C@@H]1NNC(=C2C=CC=CN2)O1
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GRQKARGAATRARQKQRASLETMDKAVQRFRLQNPDLDSEALLTLPLLQLVQKLQSGELSPEAVFFTYLGKAWEVNKGTNCVTSYLTDCETQLSQAPRQGLLYGVPVSLKECFSYKGHDSTLGLSLNEGMPSESDCVVVQVLKLQGAVPFVHTNVPQSMFSYDCSNPLFGQTMNPWKSSKSPGGSSGGEGALIGSGGSPLGLGTDIGGSIRFPSAFCGICGLKPTGNRLSKSGLKGCVYGQTAVQLSLGPMARDVESLALCLKALLCEHLFTLDPTVPPLPFREEVYRSSRPLRVGYYETDNYTMPSPAMRRALIETKQR...
3PPM_1_k12
1
-9.5
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s377
Q4L3L8
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3AJR_1_k12
1
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s171
P11086
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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3KR2_1_k12
1
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8117
Q03181
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5U42_1_k12
0
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753
Q1IIS2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5KM2_1_k12
0
-3.3
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s63
Q07343
[CH2][NH0][Branch1][C][H][CH1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH0][Branch2][Ring2][C][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch2][Ring1][Ring1][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH1][=CH1][Ri...
CC(C)(C)CNC(=O)Cc1ccc(NC2=C(C(N)=O)CNC(c3ccccc3)N2)cc1
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SRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTL...
3WD9_1_k12
1
-10.7
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753
P00396
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6Z3J_2_k12
0
-2.1
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174
Q9I685
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PBW_1_k12
0
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176
P0A111
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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7S87_3_k12
0
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8172
Q99MB1
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6X99_2_k12
0
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284
P39824
[CH1][=Branch1][C][=OH0][OH0][H]
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6NI1_1_k12
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679
Q65900
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7H35_1_k12
0
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119081692
P13714
[NH0][Branch1][C][CH3][CH1][=CH0][Branch2][Ring1][Ring2][CH0][=CH1][CH1][=CH1][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][=OH0][=CH1][Ring1][O][CH0][=CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH1][=CH1][Ring1][=Branch1][CH0][Ring2][Ring1][=Branch1][=OH0]
CN(C)C(=O)c1cccc(-c2cn(C)c(=O)c3[nH]ccc23)c1
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5I80_2_k12
1
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753
P23946
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdSdQpVqRaQdNlYqHdQpDvSlElAvAlIlNlRvQlIlNlLlElLlYlAlSlYqVlYlLqSlMqSlYvYlFcDvRdDpDvVnApLlKnNlFsAnKvYvFsLnHvQsSsHvEvEsRnEvHvAsEvKvLsMvKvLvQcNvQnRnGpGrRdIhFdLhQdDdIrQdKhPdDpCdDnDhWqEqSfGsLlNsAsMlEvCvAnLlHvLsDlKvNvVsNlQvSsLlLvEvLsHlKvLvAcTvDvKsNvDpPvHvLsCnDvFvIsEvTvHpYnLnNvEvQsVvKvAsInKvEvLsGvDvHlVnTvNqLlRvKvMqGpApPpEvSdGp...
TSQVRQNYHQDSEAAINRQINLELYASYVYLSMSYYFDRDDVALKNFAKYFLHQSHEEREHAEKLMKLQNQRGGRIFLQDIQKPDCDDWESGLNAMECALHLDKNVNQSLLELHKLATDKNDPHLCDFIETHYLNEQVKAIKELGDHVTNLRKMGAPESGLAEYLFDKHTLG
2CN6_1_k12
0
-3.4
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8117
P9WIX7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
MdKeKeEwFeSkAeGeGeVfLeFdKdDpGqEwVtLkLwIfKaTaPpSvNrVaWtSfFtPfKmGgNtIdEdPpGpEdKdPrEvEvTrAhVqRvErVsWcEqEfTfGvVwKgGwEdIfLdDaYwIqGaEkIdHwYdWwYdTdLdKpGrEdRiIyFtKyTiVyKtYyYtLyMtKyYtKdEdGgEdPtRdPgShWvErVtKdDgAmKdFiFdPhIvKvEvAvKcKvLrLhKdYdKpGvDrKnEvIsFvEvKsAnLvKvLvKcEvKvFdKpLd
MKKEFSAGGVLFKDGEVLLIKTPSNVWSFPKGNIEPGEKPEETAVREVWEETGVKGEILDYIGEIHYWYTLKGERIFKTVKYYLMKYKEGEPRPSWEVKDAKFFPIKEAKKLLKYKGDKEIFEKALKLKEKFKL
3I7U_3_k12
0
-3.3
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176
Q63RA1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
MdRwKaKeIeSeIeIeGdAlGdFlVqGsSlTlTlAvHlWvLcAqAlKvElLrGgDaIyVeLyLeDyIqVdEpGpVrPqQqGvKsAqLvDvLsYvEvAcScPvIvEsGvFgDdVhRhVrThGyTdNhNdYlAlDvTrAaNqShDqVaIyVeVyTqSdGaAdPfRdKcPpGpMdSdRpElDvLrIlKvVvNrAlDvIvTlRlAvCvIlSlQsAnAlPvLrShPvNnAhVqIyIeMyVdNyNpPpLfDfAlMsTlYlLsAsAcEvVnSnGvFhPdKqElRrVgIwGyQqAaGfVlLlDlAqAlRqYlRlTvFvIlAcMvEqAl...
MRKKISIIGAGFVGSTTAHWLAAKELGDIVLLDIVEGVPQGKALDLYEASPIEGFDVRVTGTNNYADTANSDVIVVTSGAPRKPGMSREDLIKVNADITRACISQAAPLSPNAVIIMVNNPLDAMTYLAAEVSGFPKERVIGQAGVLDAARYRTFIAMEAGVSVEDVQAMLMGGHGDEMVPLPRFSTISGIPVSEFIAPDRLAQIVERTRKGGGEIVNLLKTGSAYYAPAAATAQMVEAVLKDKKRVMPVAAYLTGQYGLNDIYFGVPVILGAGGVEKILELPLNEEEMALLNASAKAVRATLDTLKSL
4CL3_2_k12
0
-3.1
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9908992
P00651
[CH1][=CH0][CH0][=Branch1][#Branch2][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][Branch2][CH2][CH2][NH0][C@H1][Ring1][O][CH2][C@@H1][NH0][Branch1][#Branch2][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH2][CH3][CH2][CH2][CH2][C@@H1][Ring1][O][CH2][Ring1][#C]
CCS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc(OC)ccc4[C@@H]3C[C@@H]21
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SLQVTLTLVCLAGLLMLLTVFGNVLVIIAVFTSRALKAPQNLFLVSLASADILVATLVIPFSLANEVMGYWYFGKAWCEIYLALDVLFCTSSAWHLCAISLDRYWSITQAIEYNLKRTPRRIKAIIITVWVISAVISFPPLISIEPAEPRCEINDQKWYVISSCIGSFFAPCLIMILVYVRIYQIAKRRTRQNREKRFTFVLAVVIGVFVVCWFPFFFTYTLTAVGCSVPRTLFKFFFWFGYCNSSLNPVIYTIFNHDFRRAFKKILCRADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDK...
6KUX_4_k12
1
-9.7
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s158
P0A0Q7
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O][H][NH0][Branch1][C][H][CH2][Ring1][S][C@H1][Branch1][O][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O)CN2
AdCaDpYwTaCaGpSpNaCgYhShSvSvDlVlSlTvAqQlAvAvGqYvKvLcHvEvDvGvEaTfVaGaSpNvStYpPfHdKfYdNpNpYpEvGvFdDpFfSpVdSdSdPrYkYtEwWtPaIrLdSsSvGsDdVhYdShGyGdSdPrGaAfDkRiAfViFaNhEpNvNsQhLtArGfViIwTgHcTvGpApSpGdNnNdFiVdEgCtTd
ACDYTCGSNCYSSSDVSTAQAAGYKLHEDGETVGSNSYPHKYNNYEGFDFSVSSPYYEWPILSSGDVYSGGSPGADRAVFNENNQLAGVITHTGASGNNFVECT
1FZU_1_k12
1
-7.3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,1,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,0,0]
46936292
Q8DIF8
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][Branch2][Ring1][=Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2...
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC
AdNdLdWvEvRvFvCqNcWvVqTlSpTpDpNpRpLdYhVqGhWpFlGnVvIlMqIvPvTlLqLvAqAlTvIvClFfVvIvAcFqIaAdAqPdPfVeDqIlDaGqIpRpEpPtVhSaGaShLpLvYvGpNdNdIqIaTrGhAfVqVaPwSfSyNvAvIcGfLpHpFdYdPaIcWvEvAdApShLvDnErWcLsYrNrGrGvPsYlQvLsInIvFvHsFvLlLsGnAvSvCsYvMlGvRvQqWqEsLvScYvRvLvGvMhRdPrWcIpCsVvAlYvSvAlPvLsAlSlAqFcAlVqFqLpIlYlPsIvGlQlGrSgFsSsDl...
ANLWERFCNWVTSTDNRLYVGWFGVIMIPTLLAATICFVIAFIAAPPVDIDGIREPVSGSLLYGNNIITGAVVPSSNAIGLHFYPIWEAASLDEWLYNGGPYQLIIFHFLLGASCYMGRQWELSYRLGMRPWICVAYSAPLASAFAVFLIYPIGQGSFSDGMPLGISGTFNFMIVFQAEHNILMHPFHQLGVAGVFGGALFCAMHGSLVTSSLIRETTETESANYGYKFGQEEETYNIVAAHGYFGRLIFQYASFNNSRSLHFFLAAWPVVGVWFAALGISTMAFNLNGFNFNHSVIDAKGNVINTWADIINRANLGMEV...
5WS6_7_k12
1
-7.2
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679
O15382
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5AI4_1_k12
0
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6027
O34513
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][=C]
O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O
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1B3Z_1_k12
0
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174
O14757
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2XEZ_1_k12
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P02699
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5FO7_1_k12
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8117
P29017
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SYIEREIKLRVISPSLEEIEERIRNNYTFINEEHQIDIYYNNPIRDFRKSDEALRLRNTNGKVILTYKGPKQSKETKTREEIEVEVSDLHKMDLILRKLGFIRSFQVEKIRKNYKYADFIISLDSIKELGEFIEIEGINKTEKELISFVDEFVKKHQIQYEKTIKSYLELLVEHA
7NSA_1_k12
0
-3.5
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67324
P13922
[CH1][=CH1][CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][=CH1][CH1][=CH0][Ring1][O][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H]
CC(=O)Nc1ccc(NC(C)=O)cc1
DdPvAvLvWvQvCvVvFvAvAvRvSvCvYvEvEdDdPvAvLvWvQvCvVvFcAvAvRvSvCvYvEvEd
DPALWQCVFAARSCYEEDPALWQCVFAARSCYEE
7UXP_1_k12
0
-4.2
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753
O05509
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GQLTATFTAGKDASIVMDAATADSVEIAKLSSTTAEEGSKIAVNSLTLNENHTIPFSMTEDHVFKVALAQLDSVTQEAYKSRASVVRELKISINASAVTPSGEGIQLVGNEVSITLQPATTPAVDPDGYYIVGDFTGWDGNSAQQMKKDALDENLYILEAEIESTSNFKIFPASAINGNDIDWTKALGSSVDGDDSGDNFVSWTNAGAINTALDGKIKISFDAFNYRFTVKDNSAPTELYMTGSAYNWGTPAGDPNAWKALVPVNGTKGTFWGIFYFAANDQVKFAPQANWGNDFGFVDAISQESKDLAGLSDEGGNLKV...
4FE9_3_k12
0
-2.8
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s546
P25321
[CH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][=C]
NC(=[NH2+])C1=CCNC=C1
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6ZN0_3_k12
0
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8134
Q01166
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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5FQQ_2_k12
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8117
945119
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3I0Y_1_k12
0
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177
P24941
[CH1][=Branch1][C][=OH0][CH3]
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1H08_2_k12
0
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5271320
Q08210
[CH1][=CH1][CH0][Branch1][#Branch2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Ring1][#C][ClH0]
Oc1cc(Cl)ccc1Oc1ccccc1
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NLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK
4ALJ_3_k12
1
-7.3
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753
P07097
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ETQTDPLYPQQYYLNNTGQFGGTNNIDINAPEAWNITTGNTSVRVAVIDDGVEAHEDMAGRLLPGFTARSSAENPNRNGAPNNTNPPSTPYPNDNDSPIGHGQACAGIIAANHNGMGIRGIAPQVRIIPINIFNDWFIDQIFNGYYWMDFVRYRETVQDIANAIDAAWDTHSADILSNSWGYGTTPNSADAIVAAINRARTQGRDGRGCPVIFASGNAWGQQGVTDVAFPGNVEGVITVGAIDNRGNIWNYSQRGASMDLVAPSGGVPGNIVTTDRMGNFGYNNTNYTNTFNGTSAACPQVAGVAALMLSVRPDLTEAQV...
8EHE_1_k12
0
-3.6
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10702701
P40337
[C@H1][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=OH0][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][CH2][Ring1][#C]
CNC(=O)[C@@H]1C[C@H](O)CN1C(C)=O
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4AWJ_3_k12
0
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s599
O43776
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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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5I95_3_k12
1
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753
P9WQD9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5W2S_3_k12
0
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444205
P17931
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4LBN_3_k12
0
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107758
P00760
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O=P(O)(O)O[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
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AAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYKYDFERGRRGSKKGSIDVEKITCVETVVPEKNPPPERQIEMEQISIIERFPYPFQVVYDEGPLYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPCFWIDGQYLCCSQTAKNAMGCQILEN
1BWN_1_k12
2
-6.7
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8117
P54296
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG
5NVG_1_k12
0
-2.3
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753
Q5SJA1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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YITQLPAGANLALMVQKVGASAPAIDYHSQQMALPASTQKVITALAALIQLGPDFRFTTTLETKGNVENGVLKGDLVARFGADPTLKRQDIRNMVATLKKSGVNQIDGNVLIDTSIFASHDKAPGWPWNDMTQCFSAPPAAAIVDRNCFSVSLYSAPKPGDMAFIRVASYYPVTMFSQVRTLPRGSAEAQYCELDVVPGDLNRFTLTGCLPQRSEPLPLAFAVQDGASYAGAILKYELKQAGITWSGTLLRQTQVNEPGTVVASKQSAPLHDLLKIMLKKSDNMIADTVFRMIGHARFNVPGTWRAGSDAVRQILRQQAG...
2EXA_1_k12
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8190
P00323
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s62
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1UW9_1_k12
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s370
Q02760
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ASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESNGVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHDKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
2IS7_1_k12
1
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753
P09622
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5UUV_3_k12
0
-3.5
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s196
P51955
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CN(C)C=CCNS(=O)(=O)c1cccc(NC2NC3=C(NCN3)C(OCC3CCCCC3)N2)c1
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6SK9_1_k12
1
-7.7
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