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
177
P00772
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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SLSSKDKDAVKALWGKIADKAEEIGADALGRMLAVYPQTKTYFSHWKDLSPGSAPVNKHGKTIMGGLVDAVASIDDLNAGLLALSELHAFTLRVDPANFKILSHCILVQLAVKFPKDFTPEVHLSYDKFFSAVARALAEKYRSLSSKDKDAVKALWGKIADKAEEIGADALGRMLAVYPQTKTYFSHWKDLSPGSAPVNKHGKTIMGGLVDAVASIDDLNAGLLALSELHAFTLRVDPANFKILSHCILVQLAVKFPKDFTPEVHLSYDKFFSAVARALAEKYR
3BJ1_1_k12
0
-2.2
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174
P04963
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7KST_1_k12
0
-3.1
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s299
O94788
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6ALJ_2_k12
1
-9.8
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124886
P51857
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7EBW_1_k12
2
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679
P33334
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5R5Q_1_k12
0
-1.8
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s397
P08490
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3ZZA_1_k12
2
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P09788
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1WVF_2_k12
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73386632
P07700
[CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH1][CH0][=CH0][Branch1][Branch1][NH0][Ring1][=Branch2][H][CH1][=CH1][CH1][=CH0][Ring1][Branch2][OH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][NH0][Branch1][C][H][C@][Branch1][C][CH3][Branch1][C][CH3][CH3]
CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(CN)cc12
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4BVN_3_k12
1
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Q99XG5
[OH0][=S@@][Branch1][C][CH3][CH3]
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5QB6_1_k12
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Q22000
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6RFN_1_k12
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445395
Q02127
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5K9C_5_k12
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32838
P49587
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H]
NC(N)=[NH2+]
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7QAD_2_k12
0
-2.2
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5232593
P27472
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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6HEZ_1_k12
0
-2.6
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57519699
Q934G3
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring1][S]
O=C(O)[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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4PR7_1_k12
2
-5.1
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92209620
Q32II1
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Cc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
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4HMI_1_k12
1
-7.4
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753
P54576
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DPFTKTSLYESTLKNQTDLLKVTQSTVEDFRSTNQSFTRALEKDIANLPYQSLITEENIINNVGPILKYYRHSINALNVYLGLNNGKVLLSQKSMPELRDDLDIKTKDWYQEALKTNDIFVTPAYLDTVLKQYVITYSKAIYKDGKIIGVLGVDIPSEDLQNLVAKTPGNTFLFDQKNKIFAATNKELLNPSIDHSPVLNAYKLNGDNNFFSYKLNNEERLGACTKVFAYTACITESADIINK
6W3P_2_k12
0
-2.9
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174
P06239
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1QPC_1_k12
0
-2.8
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8172
P39597
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6QZO_1_k12
0
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1567
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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DHRELIGDYSKAFLLQTVDGKHQDLKYISPETMVALLTGKFSNIVDKFVIVDCRYPYEYEGGHIKTAVNLPLERDAESFLLKSPIAPCSLDKRVILIFHCEFSSERGPRMCRFIRERDRAVNDYPSLYYPEMYILKGGYKEFFPQHPNFCEPQDYRPMNHEAFKDELKTFRLKTRSWA
1QB0_1_k12
0
-2.6
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444068
Q9GK12
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PVTINNFNYNDPIDNNNIIMMEPPFARGTGRYYKAFKITDRIWIIPERYTFGYKPEDFNKSSGIFNRDVCEYYDPDYLNTNDKKNIFLQTMIKLFNRIKSKPLGEKLLEMIINGIPYLGDRRVPLEEFNTNIASVTVNKLISNPGEVERKKGIFANLIIFGPGPVLNENETIDIGIQNHFASREGFGGIMQMKFCPEYVSVFNNVQENKGASIFNRRGYFSDPALILMHELIHVLHGLYGIKVDDLPIVPNEKKFFMQSTDAIQAEELYTFGGQDPSIITPSTDKSIYDKVLQNFRGIVDRLNKVLVCISDPNININIYK...
1I1E_1_k12
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P15121
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2INE_1_k12
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174
Q9KAD7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MNIQILQEQANTLRFLSADMVQKANSGHPGAPLGLADILSVLSYHLKHNPKNPTWLNRDRLVFSGGHASALLYSFLHLSGYDLSLEDLKNFRQLHSKTPGHPEISTLGVEIATGPLGQGVANAVGFAMAAKKAQNLLGSDLIDHKIYCLCGDGDLQEGISYEACSLAGLHKLDNFILIYDSNNISIEGDVGLAFNENVKMRFEAQGFEVLSINGHDYEEINKALEQAKKSTKPCLIIAKTTIAKGAGELEGSHKSHGAPLGEEVIKKAKEQAGFDPNISFHIPQASKIRFESAVELGDLEEAKWKDKLEKSAKKELLERL...
3M6L_2_k12
0
-2.5
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s680
P0C0Y9
[C@@H1][Branch2][Ring1][C][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][P][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][H][CH2][CH2][CH2][CH3]
CCCC[C@@H](NC(=O)CCC(=O)O)[P@@](=O)(O)Oc1ccccc1
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DIELTQSPSSLSASLGGKVTITCKASQDIKKYIGWYQHKPGKGPRLLIHYTSTLLPGIPSRFRGSGSGRDYSFSISNLEGGDIATYYCLQYYNLRTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERAQGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNECEVQLQESGTELVKPGASVKISCKASGYISTDHAIHWVKQRPEQGLEWIGYISPGNGDIKYNEKFKVKATLTADQSSSTAYMQLNSLTSEDSAVYFCKRSYYGSSYVD...
1EAP_1_k12
1
-8.5
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s90
P09147
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
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
MdRaVeLeVeTeGvGlSqGaYfIlGnSlHlTlClVlQvLcLlQlNvGvHyDaVyIeIyLeDyNqLpCpNwSgKdRpSlVcLqPvVvIsEcRvLsGsGvKhHhPhThFyVdEhGdDaIlRlNpElAvLvMlTlEvIvLcHqDvHrAvIhDaTeVyIeHdFpAwGaLdKdAdVqGvEvScVqQvKvPvLvErYrYcDcNrNqVvNsGsTvLvRsLnIvSvAsMcRvAvAnNvVhKaNeFyIeFySeSaVaApTcVqYqGpDpNdPpKdIpPqYdVdEpSpFdPdTgGdTdPhQdStPsYnGnKnSsKrLvMvVvEvQvIvLv...
MRVLVTGGSGYIGSHTCVQLLQNGHDVIILDNLCNSKRSVLPVIERLGGKHPTFVEGDIRNEALMTEILHDHAIDTVIHFAGLKAVGESVQKPLEYYDNNVNGTLRLISAMRAANVKNFIFSSVATVYGDNPKIPYVESFPTGTPQSPYGKSKLMVEQILTDLQKAQPDWSIALLRYFNPVGAHPSGDMGEDPQGIPNNLMPYIAQVAVGRRDSLAIFGNDYPTEDGTGVRDYIHVMDLADGHVVAMEKLANKPGVHIYNLGAGVGNSVLDVVNAFSKACGKPVNYHFAPRREGDLPAYWADASKADRELNWRVTRTLDE...
1KVT_3_k12
1
-11.8
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753
Q9BX68
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5KM8_4_k12
0
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90255
Q9BX68
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCOCCO
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QVENYDSWEDLVSSIDTIERKDDGTLEIYLTWKNGAISHHPSTITNKKCPQKMLQFYESHL
1E0B_1_k12
0
-3
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174
969035
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6PJJ_2_k12
0
-2.3
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444205
P0DTC1
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2F7R_1_k12
0
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s703
P03092
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5S38_1_k12
2
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s47
G5EBR3
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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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2XFO_3_k12
1
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8117
P16083
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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AFELPNLPYGFRALEPHIDQQTMEIHHDKHHNTYVTRLNAAVEGTDLESKSIEEIVANLDSVPENIQTAVRNNGGGHLNHSLFWELLTPNSEEKGTVVDKIKEQWGSLDAFKEEFANQAYARFGSGWAWLVVNDGKLEIVTTPNQDNPLTEGKTPILGLDVWEHAYYLKYQNKRPDYISAFWNVVNWEKVDELYNAAK
7WNL_1_k12
0
-2.3
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753
Q5R7D3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GMDIIFYHPTFDTQWWIEALRKAIPQARVRAWKSGDNDSADYALVWHPPVEMLAGRDLKAVFALGAGVDSILSKLQAHPEMLNPSVPLFRLEDTGMGEQMQEYAVSQVLHWFRRFDDYRIQQNSSHWQPLPEYHREDFTIGILGAGVLGSKVAQSLQTWRFPLRCWSRTRKSWPGVQSFAGREELSAFLSQCRVLINLLPNTPETVGIINQQLLEKLPDGAYLLNLARGVHVVEDDLLAALDSGKVKGAMLDVFNREPLPPESPLWQHPRVTITPHVAAITRPAEAVEYISRTIAQLEKGEKVCGQVDRARGY
7JQH_2_k12
0
-2.6
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753
Q13627
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AMDPREVILCKDQDGKIGLRLKSIDNGIFVQLVQANSPASLVGLRFGDQVLQINGENCAGWSSDKAHKVLKQAFGEKITMTIRDRPFERTITMHKDSTGHVGFIFKNGKITSIVKDSSAARNGLLTEHNICEINGQNVIGLKDSQIADILSTSGTVVTITIMPAF
8AAK_2_k12
0
-3.5
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s583
P0DOX7
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1S19_1_k12
1
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753
P42556
[CH2][Branch1][=Branch2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
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1OK2_1_k12
0
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s620
P36848
[CH0][Branch2][Ring1][S][NH0][Branch2][Ring1][O][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][#Branch2][NH0][Branch1][C][H][C@H1][CH2][CH2][Ring1][Ring1][=NH0][CH0][Branch1][C][ClH0][=CH1][Ring1][N][H][=CH1][CH2][NH0][CH0][=Branch1][Branch1][=CH1][Ring2][Ring1][=Branch1][NH0][Branch1][C][H][C@@H1][Branch1][=Branch2...
O=C(NC1=CCN2N[C@H](c3ccccc3)NC2=C1)c1cc(Cl)nc(NC2CC2)c1
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GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE
5SKG_1_k12
1
-9.6
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753
P9WNG3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdTdEdIdAdTfTaSfGaAfRlSaVkGaLfLaSfVkGfAkYdRfPaEpRdVkVaTfNvDvEnIlCcQvHqIeDpSdSdDqEvWvIcYcTvRwTfGvIaKgTiRaRgFaAhAdDpDpEdSfAqAlSnMqAqTlErAqCvRcRrAqLcSvNsAnGvLhSaAlAcDqIaDqGeVeIeVeTeTeNdTtHhFpLdQpTdPdPfAsArPqMvVsAsAvSvLsGvAnKpGgIhLyGyFgDyLfSyApGwClAaGrFqGqYvAqLvGqAvAvAsDvMcInRrGrGvGvAtAaTkMyLkVyVkGyTwEfKnLqSqPvTqIaDdMsYnDp...
MTEIATTSGARSVGLLSVGAYRPERVVTNDEICQHIDSSDEWIYTRTGIKTRRFAADDESAASMATEACRRALSNAGLSAADIDGVIVTTNTHFLQTPPAAPMVAASLGAKGILGFDLSAGCAGFGYALGAAADMIRGGGAATMLVVGTEKLSPTIDMYDRGNCFIFADGAAAVVVGETPFQGIGPTVAGSDGEQADAIRQDIDWITFAQNPSGPRPFVRLEGPAVFRWAAFKMGDVGRRAMDAAGVRPDQIDVFVPHQANSRINELLVKNLQLRPDAVVANDIEHTGNTSAASIPLAMAELLTTGAAKPGDLALLIGYG...
1HZP_1_k12
0
-3.2
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s700
P33919
[OH0][Branch2][Ring1][Ring1][CH2][CH2][OH0][CH1][=CH1][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH1][=CH1][OH0][CH2][CH2][OH0][H]
CCCCCCCCCCCCOC=COCCOCCOCCOCCOCCOC=COCCO
MdIpNdPpNdPdKdRdSdDpEvPvVvFlWvGvLlFlGvAvGlGvMvWcScAvIpIpAvPpVvMvIcLcLvVpGvIpLcLpPvLvGvLvFdPpGdDvAcLpSpYpEvRnVlLvAvFqAlQlSdFpIvGnRlVvFcLqFlLsMvIvVqLsPnLlWsCnGvLlHvRvMvHlHvAvMcHvDvLvKvIhHdVdPdAcGsKvWcVvFsYvGvLvAsAvIvLvTsVvVvTsLvIvGcVsVvTnIdAdEdMfKdNwLaKwIaEkVfVwRwYdNdPpEvVpDdTpAhPiHdSiAdFiYdEiVdPgYdDdApTqTdSfLqLvDnAvLqGv...
MINPNPKRSDEPVFWGLFGAGGMWSAIIAPVMILLVGILLPLGLFPGDALSYERVLAFAQSFIGRVFLFLMIVLPLWCGLHRMHHAMHDLKIHVPAGKWVFYGLAAILTVVTLIGVVTIAEMKNLKIEVVRYNPEVDTAPHSAFYEVPYDATTSLLDALGYIKDNLAPDLSYRWSCRMAICGSCGMMVNNVPKLACKTFLRDYTDGMKVEALANFPIERDLVVDMTHFIESLEAIKPYIIGNSRTADQGTNIQTPAQMAKYHQFSGCINCGLCYAACPQFGLNPEFIGPAAITLAHRYNEDSRDHGKKERMAQLNSQNGV...
1L0V_4_k12
0
-4.3
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6420200
F8WCM5
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CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
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ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTAHIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLYKETNTILSWSFTSKLKSNSTHETNALHFMFNQFSKDQKDLILQGDATTGTDGNLELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIKSPDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN
1BXH_2_k12
2
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64960
O85465
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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1HF6_3_k12
0
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s80
O14757
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OS(O)(O)c1cccc2cccc(Nc3ccccc3)c12
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3PY1_1_k12
1
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713
B1MFK2
[NH0][Branch1][C][H][Branch1][C][H][CH1][=OH0]
NC=O
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GFDPEKAQCCLVENGQILTHGSGGKGYGLASTGVTSGCYQWKFYIVKENRGNEGTCVGVSRWPVHDFNHRTTSDMWLYRAYSGNLYHNGEQTLTLSSFTQGDFITCVLDMEARTISFGKNGEEPKLAFEDVDAAELYPCVMFYSSNPGEKVKICDMQMR
4QT6_1_k12
0
-2.1
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17754131
P33517
[C@@H1][Branch2][Ring1][Ring1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][=Branch2][OH0][CH2][CH2][NH0][Branch1][C][H][H][OH0][H][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH...
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
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RGFFTRWFMSTNHKDIGVLYLFTGGLVGLISVAFTVYMRMELMAPGVQFMCAEHLESGLVKGFFQSLWPSAVENCTPNGHLWNVMITGHGILMMFFVVIPALFGGFGNYFMPLHIGAPDMAFPRMNNLSYWLYVAGTSLAVASLFAPGGNGQLGSGIGWVLYPPLSTSESGYSTDLAIFAVHLSGASSILGAINMITTFLNMRAPGMTMHKVPLFAWSIFVTAWLILLALPVLAGAITMLLTDRNFGTTFFQPSGGGDPVLYQHILWFFGHPQVYIIVLPAFGIVSHVIATFAKKPIFGYLPMVYAMVAIGVLGFVVWAH...
1M57_1_k12
2
-6.5
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s432
Q6P9V9
[OH0][=CH0][CH0][Branch2][Ring1][Ring2][CH0][=Branch1][S][=N+1][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][CH2][CH3][CH3][=CH0][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][Ring2][Ring1][O]
CCOc1ccccc1[NH+]=C(C)C1=C(O)C[C@H](c2ccccc2)CC1=O
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RECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRG...
6FKJ_3_k12
1
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753
P02768
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3JWD_2_k12
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445184
Q04609
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4P4E_2_k12
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90655273
Q9H930
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OS(O)(O)CCN1CCOCC1
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NSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIFHNHKEFYREDKFTRLGIQVQDIFEKNFRNIFAIQETSENSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIF...
5PWR_1_k12
0
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8117
E6MVV9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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9EQF_2_k12
0
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444205
Q05769
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5KXI_1_k12
0
-4.3
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679
P29373
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDcMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAaGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNgGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GD2_1_k12
0
-2
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753
A0A2U7QU15
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdGaLlNfTvAlAqKvAvKlGpLfKqYgFaGaSaAeTdDeNdPvEcLvTvDpSvAvYqVlAvQvLnSlNpTrDrDyFhGqQeIyTePyGpNpScMlKdWqDcAnTaEpPqSdQqNpSdFgSdFcApNrGvDvAvVvVlNvLsAnNvKvNsGnQhLaMyReCyHdTeLqVdWeHqSpQnLhPhNcWcVvSqSvGdSpWdTaNlAvTvLvLvAvAsMsKlNvHsIlTlNvVsVlTlHvYcKaGpKrChYqAaWyDqVyVaNeEaAqLaNdEqDqGlTdFgRdNpSgVpFcYcQvIhInGnPpAvYvIlPlIvAsFqAqTsAs...
AGLNTAAKAKGLKYFGSATDNPELTDSAYVAQLSNTDDFGQITPGNSMKWDATEPSQNSFSFANGDAVVNLANKNGQLMRCHTLVWHSQLPNWVSSGSWTNATLLAAMKNHITNVVTHYKGKCYAWDVVNEALNEDGTFRNSVFYQIIGPAYIPIAFATAAAADPDVKLYYNDYNIEYSGAKATAAQNIVKMIKAYGAKIDGVGLQAHFIVGSTPSQSDLTTVLKGYTALGVEVAYTELDIRMQLPSTAAKLAQQSTDFQGVAAACVSTTGCVGVTIWDWTDKYSWVPSVFQGYGAPLPWDENYVKKPAYDGLMAGLGA
6JE0_3_k12
0
-4
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2396
P00734
[CH0][Branch2][Ring1][Branch2][CH0][=CH1][NH0][Branch1][=Branch2][CH2][CH2][CH2][NH0][Branch1][C][CH3][CH3][CH0][=CH0][Ring1][O][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH0][Branch1][P][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1...
CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
LdGdLcQvDqFkDdLqLpRaVwIdGdRdGdSpYqAwKtVwLtLwVmRaLgKnKvTvDrRdItYfAtMkKiVkVgKfKlElLvVqNdDdDpEvDrIlDcWlVvQvTqElKvHvVvFlElQpAlScNpHaPdFqLaVkGhLwHfSwCkFdQaTdElSgRiLiFmFtVrIiEhYdVaNdGfGfDfLqMvFvHvMlQvRvQpRlKaLdPdElEvHlAlRlFlYqSlAlElIvSvLlAvLlNvYsLqHvEvRqGqIkIaYqRqDaLdKdLrDrNqVwLgLaDhSqEfGaHrItKhLgTdDdYrGsMpCmKdEdGhLdRdPpGvDd...
LGLQDFDLLRVIGRGSYAKVLLVRLKKTDRIYAMKVVKKELVNDDEDIDWVQTEKHVFEQASNHPFLVGLHSCFQTESRLFFVIEYVNGGDLMFHMQRQRKLPEEHARFYSAEISLALNYLHERGIIYRDLKLDNVLLDSEGHIKLTDYGMCKEGLRPGDTTSTFCGTPNYIAPEILRGEDYGFSVDWWALGVLMFEMMAGRSPFDQNTEDYLFQVILEKQIRIPRSMSVKAASVLKSFLNKDPKERLGCLPQTGFADIQGHPFFRNVDWDMMEQKQVVPPFKPVQLTPDDDDIVRKIDQSEFEGFEYINPL
1ZRZ_1_k12
1
-9.1
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s893
P0CI79
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1B02_1_k12
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753
P02754
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8TC9_1_k12
0
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16122526
P00327
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7LVX_2_k12
1
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174
Q13627
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PJV_1_k12
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753
P16201
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4KLK_2_k12
0
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8200
P15028
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4HMP_2_k12
0
-3.7
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753
P00959
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7BOW_1_k12
0
-3.1
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s1016
P47871
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CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)CCC=C(C)C=CC1=C(C)CCCC1(C)C
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5B5E_2_k12
1
-10.2
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439709
Q8T045
[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
DdLdKdLfPaReQaKeVwEdLfVdAaPfPqFaVaHtAdHdEdQfAaTdKpQdGdPaKhIaVyEeFeKeLwTeIkEdEfKdKwVdVaIfDeEpKvGrTfTiFaQgAaMiTeFtNnGpSwMfPaGhPtLeMaVeVeHaEaGfDyYkVyEkTyTkLyVhNaPaAlTvNdTdMaPwHwNfIkDaFwHpSqAfTdGdAdLnGnGgGqAnLpTfLtIdNdPhGvEdQiVdViLdRiWgKtArTnKfTaGwVkFfVkYmHfCiAaPnGdGdPpMvIrPvWvHnVvVlSsGrMgNmGdAiVyMgVyLhPyRnDrGgLaNdDqGvKpGp...
DLKLPRQKVELVAPPFVHAHEQATKQGPKIVEFKLTIEEKKVVIDEKGTTFQAMTFNGSMPGPLMVVHEGDYVETTLVNPATNTMPHNIDFHSATGALGGGALTLINPGEQVVLRWKATKTGVFVYHCAPGGPMIPWHVVSGMNGAVMVLPRDGLNDGKGHALKYDKVYYVGEQDMYVPRDEKGNFKSYDSPGEAFTDTEEMMKKLIPSHVVFNGKVGALTGKNALTANVGENVLIVHSQANRDSRPHLIGGHGDYVWETGKFGNAPEVGLETWFIRGGSAGAAMYKFMQPGIYAYVTHNLIEAADLGATAHFKVEGKWN...
8RYJ_2_k12
0
-3.9
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174
P22985
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdLlKaKfKlQaLeTaVeLaDqLdHaPqGlApGcKcTqRqRpVvLpPlEvIvVvRvEvAcIvKvKvRvLfRqTeVeIeLaAaPqTdRlVvVvAlAvEvMsEcEvAsLnRpGpLdPqVeRaYeMpTdTpAsVdNdVdTdHhSpGvTpEgIsVyDyLyMyChHlAqTvFvTlSlRcLlLlQdPpIhRdVdPdNlYtNqLeNyIeMyDaElAlHvFdTlDfPlSsSsIlAlAvRqGlYqIvSnTqRcVrEvMvGrEnAhAyAyIyFyMyThAnTaPdPfGpTdRqDaAlFdPdDdSeNlSaPaIeMaDeTaEeVdEaVdPdEq...
MLKKKQLTVLDLHPGAGKTRRVLPEIVREAIKKRLRTVILAPTRVVAAEMEEALRGLPVRYMTTAVNVTHSGTEIVDLMCHATFTSRLLQPIRVPNYNLNIMDEAHFTDPSSIAARGYISTRVEMGEAAAIFMTATPPGTRDAFPDSNSPIMDTEVEVPERAWSSGFDWVTDHSGKTVWFVPSVRNGNEIAACLTKAGKRVIQLSRKTFETEFQKTKNQEWDFVITTDISEMGANFKADRVIDSRRCLKPVILDGERVILAGPMPVTHASAAQRRGRIGRNPNKPGDEYMYGGGCAETDEGHAHWLEARMLLDNIYLQDG...
5RHH_2_k12
0
-2.8
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7156966
P0C0Y8
[C@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH3]
CCCC[C@H](O)[C@H](O)CO
AdLdLdSpFpEpRpKvYlRlVdPaGdGlTaLpVpGdGhNcLpFqDsFdWaVdGvPpFhYrVqGgFpFlGnVvAqTlFcFvFlAvAvLvGlIvIvLlIlAvWvSlAqVpLlQvGpTdWdNdPqQqLpIrSkVqYaPaPaAaLcEvYcGwLaGdGaAdPdLsAnKrGhGnLsWvQvIsIsTvIvCsAvTlGrAnFqVvSsWvAlLsRvEvVsEsIvCcRrKsLrGvIhGdYsHlIpPsFvAlFsAvFlAvIsLvAlYlLcTlLqVqLpFlRqPsVvMlMlGgAhWsGnYsAhFaPmYpGgIdWvTrHsLvDvWsVvSvNvTq...
ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAITFFFTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGING
6Z02_3_k12
0
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174
Q73VB3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3I4G_1_k12
0
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s848
P00396
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3ABM_6_k12
2
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119411
P01556
[PH0][Branch1][N][CH1][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCP(CCC(=O)O)CCC(=O)O
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VKLQESGPQLVRPGSSVKISCKASGYSFTGYFMHWVRQTRVKSLEWIGRINPYNGNTNYNKIFKKKATLTVDKSSSTAYMQLNSLTSDDSAVYFCARSQDAWDYWGQGVTITVSSAKTTPPSVYPLAPSAAAANSMVTLGCLVKGYFPEPVTVTWNSGSLSGGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETITCNVAHPASSTKVDKKIVPR
6AQ7_2_k12
0
-4.8
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176
P00760
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3A4K_1_k12
0
-3.1
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s488
P9WNX1
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CCC1NC(N)NC(N)=C1OCCCCOc1cccc(CCCC(=O)O)c1
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5SCU_2_k12
1
-8
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4U23_1_k12
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8117
P11838
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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LSYRHSFHAGNHADVLKHTVQSLIIESLKEKDKPFLYLDTHAGAGRYQLGSERTGEYLEGIARIWQQDDLPAELEAYINVVKHFNRSGQLRYYPGSPLIARLLLREQDSLQLTELHPSDYPLLRSEFQKDSRARVEKADGFQQLKAKLPPVSRRGLILIDPPYEMKTDYQAVVSGIAEGYKRFATGIYALWYPVVLRQQIKRMIHDLEATGIRKILQIELAVLPDSDRRGMTASGMIVINPPWKLEQQMNNVLPWLHSKLVPAGTGHATVSWIVPE
4BLV_2_k12
0
-2.7
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753
P60175
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
HdRvAlLlDvVlAlTlEvLlAlKvTvFlRlVvTcVqRlEvRdElRvAvGfGeTaPpKvAvEsRlDvAsIvRlRvSsGlLvLlTqLqLcIpScKvEvRlGvGhLvGnEhSaWlPlTsVqYlEsAsIlAlEsInAlSlArDhAlSlLvGsHvLqFsGlYvHsFvSlNlFvAlYlVcDvLlFqApSdPpEvQlKcAsRpWpYsPnQvAcVnRvEvRsWfFrLeGwNeAfSeSwEaNdNdApHdVtLpDpWaRdVfTeAwTePaLdPpDqGgSkYtEwItNfGdTkKgAfFqCtSfGpSlApDpAgDqRwLyLwVyFwAhVwTy...
HRALDVATELAKTFRVTVRERERAGGTPKAERDAIRRSGLLTLLISKERGGLGESWPTVYEAIAEIASADASLGHLFGYHFSNFAYVDLFASPEQKARWYPQAVRERWFLGNASSENNAHVLDWRVTATPLPDGSYEINGTKAFCSGSADADRLLVFAVTSRDPNGDGRIVAALIPSDRAGVQVNGDWDSLGMRQTDSGSVTFSGVVVYPDELLGTPGQVTDAFASGSKPSLWTPITQLIFTHLYLGIARGALEEAAHYSRSHSRPFTLAGVEKATEDPYVLAIYGEFAAQLQVAEAGAREVALRVQELWERNHVTPEQR...
5XDE_2_k12
0
-3.5
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35411
P0A433
[CH3][C@][Branch1][Ring1][CH2][CH3][CH2][CH2][CH2][CH2][CH2][Ring1][Branch2]
CCC1(C)CCCCC1
DdRwIfNfTfVlRvGgPtIdTdIlSvEqAqGaFqTeLfTeHeEaHaIqCaGqSaSaAaGcFcLcRvAvWcPqEcFlFlGpShRlAvAnLsVlEvKlAlVlRvGlLlRlRlAlRvAvAlGpVhRaTeIyVeDhVaSdTeFnDgIsGrRdDdVsSvLsLvAvEsVsScRvAsAnDnVhHtIyVaAyAeTyGaLdWeEdDdPdPdLpSvMlRlLpRdSaVlEvEvLlTlQvFvFrLlRcEqIaQpYqGhIdEdDpTsGrIgRhAhGlIeIyKeVaAeTdNeGaKdArTdPpFsQsElLsVrLlRlAsArAlRvAnScLqAvTw...
DRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRAALVEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWEDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATNGKATPFQELVLRAAARASLATGVPVTTHTLASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDGIPHSAIGLEDNASASALLGNRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDSVNPDGMAFIPLRVIPFLREKGVSNETLAGITVTNP...
8P7U_2_k12
0
-3.2
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7UUH_1_k12
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s559
P00749
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1GI8_2_k12
1
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s895
F1RQM2
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4YAK_2_k12
1
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s158
Q9RZA4
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4Y5F_1_k12
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1031
P0AD64
[CH2][Branch1][Ring1][OH0][H][CH2][CH3]
CCCO
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4D3V_2_k12
0
-2.6
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Q6YMS4
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P29375
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5F2I_2_k12
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753
D7BPX0
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OCC(O)CO
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4AD0_1_k12
0
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753
Q9H2K2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6CDL_3_k12
0
-3.3
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445528
P03459
[CH2][SH0][SH0][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Ring1][Branch2][OH0][H]
O[C@@H]1CSSC[C@H]1O
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5P99_2_k12
0
-3.1
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Q9H930
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P16544
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679
P41595
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3S42_1_k12
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447053
P00807
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1E72_5_k12
0
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753
P06276
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8CGO_6_k12
0
-3
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s35
P39325
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CCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
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4TPG_1_k12
2
-5.7
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445184
Q3Z2K0
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2ZFE_3_k12
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753
P00734
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5B70_1_k12
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168059307
P11309
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TIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVLNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDP...
8G35_1_k12
1
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2734707
Q9KEI9
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][CH2][CH2][CH2][Ring1][=Branch2]
O=C(O)[C@H]1CCCO1
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4JNY_2_k12
2
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s52
P20050
[CH2][Branch1][N][N@@+1][Branch1][C][H][CH2][CH2][OH0][CH2][CH2][Ring1][#Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CC[NH+]1CCOCC1
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7UBA_1_k12
0
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26295
Q8ZH09
[CH1][=CH1][CH0][Branch1][Ring2][CH2][OH0][H][=CH1][CH0][Branch1][#Branch2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][Ring1][S]
OCc1cccc(Oc2ccccc2)c1
EdRdPaTdFwYdRwQdEdLdNdKpTdIiWdEiVgPhEpRqYwQaNdLwSdPwVdGdSeYcGfStVwCtAwAtFaDgTnKvTqGrLaRiVkAiVkKtKkLrSdRfPcFlQpSfIlIvHsAlKlRvTsYlRvEvLlRqLvLqKpHfMdKdHaEqNaVaIwGhLfLqDaVkFdTdPpAdRpSdLlEvEpFpNgDiViYmLtVmTtHhLdMaGaAaDfLqNvNvIvVlKvCvQqKqLdTdDlDvHlVlQlFvLlIlYlQsIvLlRlGsLlKqYqIcHvSlAqDvIhIaHlRqDqLdKdPrSqNqLwAgVaNhEpDvCrErLiKh...
ERPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEW...
4EH7_2_k12
1
-7.2
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