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
1567
Q9UGL1
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
KdNpEvDqEvSvKvYlLlDvQvVvRvYcIqLvKvNpGfEdRfIdDqDdRpTvGrAfGtTkIgSwVdFfGkMdHkSgVkYdSwLlRfNpGqVfVaPlVqLfTqTlKaRhVaYpWvKlGlVlVvElEvLlLlWcFlIqRvGlDaTqNfAcKvHvLsSvEvKsGvVhRnIvWcDqAvNlGqSaRcQvFlLcDvQvClGvFnSnDvRaSdErGrDrLqGfPcIfYrGsFnQcWqRqHaCnGpAfEdYtRpGyMrDpTdDdYcTvNpQhGhIdDnQlLvSvEvIlIlDvLcIcKqNpEpPqHaSdRpRpInIkLrSaArWqNpVv...
KNEDESKYLDQVRYILKNGERIDDRTGAGTISVFGMHSVYSLRNGVVPVLTTKRVYWKGVVEELLWFIRGDTNAKHLSEKGVRIWDANGSRQFLDQCGFSDRSEGDLGPIYGFQWRHCGAEYRGMDTDYTNQGIDQLSEIIDLIKNEPHSRRIILSAWNVKDLKLMALPPCHTLAQFAVRNGELSCQLYQRSGDMGLGVPFNLASYGLLTHMIAHVCGLKTGHLCHVLGDAHVYMNHVDALQEQLKRQPRQFPTVRFIGNIKTIDDFTYESIVLENYQPMPAIKMAM
7DP5_3_k12
0
-2.4
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174
P32882
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
PdCdRaGaLkHdSwIfPqAaGfPfVvEqFaPsEqIqAfTiVkYmVwMhCqGaEpKaLaTiVeMiIeDfAdGaVfSqNrSgIpAtDdFpSvFvLdDpKaLhDaYeIyVeLyTqHaLpHaIrDgHrIhGrLcLvPvEvLvLvQvVvYhKvAyKaVyLeVwKaSpGpFlKlKvYlLqTaSdEpDvGsLqKvKvLnNlEvSvAnEcKvVlLqGpDvLvYcYpVrYrGdGgLdEdKdKgLdDhQsDvKrVyIdEhVdEnGqNfEdEwFdDdLsGhGpYkRiMkRgLkIhYqTqPaGfHlAhRnHtHgMiSwVmLqViDpDlFeLi...
PCRGLHSIPAGPVEFPEIATVYVMCGEKLTVMIDAGVSNSIADFSFLDKLDYIVLTHLHIDHIGLLPELLQVYKAKVLVKSGFKKYLTSEDGLKKLNESAEKVLGDLYYVYGGLEKKLDQDKVIEVEGNEEFDLGGYRMRLIYTPGHARHHMSVLVDDFLFTGDSAGAYFNGVVIPTTPPVIDYKMYMESLKRQIELKPKVVGFAHGGLVSPKIMEEHLKQMLSKEEIQINVDIGGVAGEILRKQIEVNLRGLRESKKS
3ADR_1_k12
0
-2.3
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444205
Q9H1K1
[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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3D7G_1_k12
0
-4.1
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753
P16083
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKK...
4GQI_1_k12
0
-3.4
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174
P06276
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7REK_1_k12
0
-2
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444205
P27487
[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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2QTB_2_k12
0
-3.8
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192876
P07240
[CH2][CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][=N]
OC[C@H]1OCC[C@@H](O)[C@@H]1O
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FKNSTYSRSSVDVLYTFANCSGLDLIFGLNALLRTADLQWNSSNAQLLLDYCSSKGYNISWELGNEPNSFLKKADIFINGSQLGEDFIQLHKLLRKSTFKNAKLYGPDVGQPRRKTAKMLKSFLKAGGEVIDSVTWHHYYLNGRTATREDFLNPDVLDIFISSVQKVFQVVESTRPGKKVWLGETSSAYGGGAPLLSDTFAAGFMWLDKLGLSARMGIEVVMRQVFFGAGNYHLVDENFDPLPDYWLSLLFKKLVGTKVLMASVQGSKRRKLRVYLHCTNTDNPRYKEGDLTLYAINLHNVTKYLRLPYPFSNKQVDKYL...
7PRT_1_k12
2
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174
P04058
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5TMA_1_k12
0
-2.6
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s459
P0C0Y8
[CH2][Branch2][Branch1][=Branch1][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch2][Ring1][Ring2][CH2][OH0][CH0][=Branch1][C][=OH0][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH1][=CH0][=CH1][CH2][CH1][=CH0][=CH1][CH2][CH2][CH2][CH1][=CH1][...
CCC=CCCCC=C=CCC=C=CC(=O)O[C@H](COC(=O)C=CCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCC=CCCCC)OC(=O)CCCCCCCC
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DLASLAIYSFWIFLAGLIYYLQTENMREGYPLENEDGTPAANQGPFPLPKPKTFILPHGRGTLTVPGPESEDRPIALARTAVSEGFPHAPTGDPMKDGVGPASWVARRDLPELDGHGHNKIKPMKAAAGFHVSAGKNPIGLPVRGCDLEIAGKVVDIWVDIPEQMARFLEVELKDGSTRLLPMQMVKVQSNRVHVNALSSDLFAGIPTIKSPTEVTLLEEDKICGYVAGGLMYAAPKRKSVALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAP...
2J8C_6_k12
2
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s578
P35817
[NH0][Branch1][C][H][CH0][Branch1][S][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][OH0][Ring1][=Branch1][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Ring2][Ring1][Ring1][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1]
CC1=C(NCc2ccc(C)o2)NC(c2ccc(C)cc2)NN1
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MGIPQHQQKHALMAIKAVKRLKDARPFLQPVDPVALNIPLYFNFIKRPMDLQTIERKLNANAYETPEQITEDFNLMVENSAKFNGPTAVITQMGRNIQAAFEKHMLNMPAKD
8R6K_1_k12
1
-7.2
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s616
O04116
[C@@H1][Branch2][Ring1][Ring1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][=Branch2][OH0][CH2][CH2][NH0][Branch1][C][H][H][OH0][H][Branch1][#Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC(=O)O[C@@H](COC(=O)CCC)CO[P@@](=O)(O)OCCN
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ASGGIILIIAAALAMLMANMGATSGWYHDFLETPVQLRVGALEINKNMLLWINDALMAVFFLLIGLEVKRELMQGSLASLRQAAFPVIAAIGGMIVPALLYLAFNYSDPVTREGWAIPAATDIAFALGVLALLGSRVPLALKIFLMALAIIDDLGAIVIIALFYTSDLSIVSLGVAAFAIAVLALLNLCGVRRTGVYILVGAVLWTAVLKSGVHATLAGVIVGFFIPLKEKHGRSPAKRLEHVLHPWVAYLILPLFAFANAGVSLQGVTIDGLTSMLPLGIIAGLLIGRPLGISLFCWLALRFKLAHLPQGTTYQQIMAV...
7A0Y_4_k12
2
-5.2
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444205
Q9L6V3
[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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LRDCSVAGWLLGNPMCDEFINVPEWSYIVEKANPANDLCYPGNFNDYEELKHLLSRINHFEKIQIIPKSSWSDHEASSGVSSACPYQGTPSFFRNVVWLIKKNNTYPTIKRSYNNTNQEDLLILWGIHHSNDAAEQTKLYQNPTTYISVGTSTLNQRLVPKIATRSKVNGQSGRMDFFWTILKPNDAINFESNGNFIAPEYAYKIVKK
6IUT_1_k12
0
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439554
P31434
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C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
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4XPQ_2_k12
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53974507
A0A2U7QU15
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][Branch2][=OH0][NH0][Branch1][C][H][CH1][=CH1][Ring1][Branch2]
O=C1NCNc2cc[nH]c21
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DPRPDPDELARRAAQVIADRTGIGEHDVAVVLGSGWLPAVAALGSPTTVLPQAELPGFVPPTAAGHAGELLSVPIGAHRVLVLAGRIHAYEGHDLRYVVHPVRAARAAGAQIMVLTNAAGGLRADLQVGQPVLISDHLNLTARSPLVGGEFVDLTDAYSPRLRELARQSDPQLAEGVYAGLPGPHYETPAEIRMLQTLGADLVGMSTVHETIAARAAGAEVLGVSLVTNLAAGITGEPLSHAEVLAAGAASATRMGALLADVIARF
1I80_1_k12
2
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s498
P0DOX7
[CH1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH1][NH0][Branch1][Branch1][NH0][Ring1][N][H][CH0][=Branch1][C][=OH0][CH1][=CH0][Branch1][P][CH2][OH0][CH0][=CH0][Branch1][C][CH3][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][Branch2][NH0][Ring2][Ring1][Ring1][H]
Cc1c(Cl)cccc1OCC1=CC(=O)N2NC(c3ccccc3)NC2N1
CdDvAvFqVaGaTkWkKwLwVdSdSkEdNcFpDlDvYlMcKvElVvGpVqGdFdAvTlRsKvVqAvGvMvAkKtPwNiMwIgIwSdVdNdGpDqVkIiTkIiKwStEpSiTpFqKdNtTaEiIdSiFdIgLaGpQdEwFdDwEgVqTdAsDsDgRdKtVwKiSwThIwThLqDdGpGqVkLtVwHiVwQtKdWdDpGnKfSiTkTiIwKiRwKhRdEdDpDqKwLtVwViEwCiVdMgKpGhVdTiSmTiRiViYiEgRhAd
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
7FYT_1_k12
1
-11
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445395
P42556
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH0][Branch1]...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
TdIlEvNpTfVdNdSdVlEvNqLqFqDdTwYaKdLlNdDpTqIdTiLfKrNgRqIeLeMaAdPaLdTfRqCqMpAaDdApNvLlVaPaTdDvDlMnVlAvYlYlAlRlRlAqEvAgGsLeIyIeSyEhAeTaIeIlRdPqDlAqQaGqYdPhNsThPhGhIqFpTdQpArQnIlAqGrWlRlKsVnTqDvAsVsHvAvNsGvGhKaIyFaVyQeLyWfHgTaGaRqVnAhHaPcHvFrFpGvGnGdDfVrLhAaPqSaAqQqKhIfEaGdSaVrPpRpMdRdEpLrTtYgVhTgPgKdArVdTdVvEvDsIlQvGvLvVl...
TIENTVNSVENLFDTYKLNDTITLKNRILMAPLTRCMADANLVPTDDMVAYYARRAEAGLIISEATIIRPDAQGYPNTPGIFTQAQIAGWRKVTDAVHANGGKIFVQLWHTGRVAHPHFFGGGDVLAPSAQKIEGSVPRMRELTYVTPKAVTVEDIQGLVRDYAKAAENVIEAGFDGVEIHGANGYLIDQFLHHDSNRRTDEYGGTPVNMSRFALEVVDAIIARIGHDRTGLRISPGAYFNMASDSRDRVVFDYLLPELEKRDLAFVHIGIFDDSIEFDYLGGTASSYVRAHYGKTLVGVGSYSAETASKAIAEDKFDLI...
5K1W_1_k12
1
-10.8
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s48
P0A2K1
[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
MdKqKeVeFeVeLeGfAlGdTqMaGsAlGlIvVlQlAlFnAlAlKlGrChEqVyIeVyRaDyIqKdEpEvFsVqDvRvGsIlAvTvInTlKvSvLvSvKvLcVvAvKvEvKnIdThEpAvDsKsEvEsIsLvSvRrIySdGyTdTnDdMcKlLvAvAaDeCgDaLeVyVeEyAdAdIdEpNdMqKvIvKlKlEvIvFvAaEvLnDlGvIsChKdPlErTyIaLyAeSyNqTdSqSfLdSaIqTqEsVsAlSvAsThKpRnAvDlKrVtIwGyMwHhFaFdNvPsAnPnVpMaKqLeVtEeVtIeRrGhApAnThShQpEv...
MKKVFVLGAGTMGAGIVQAFAAKGCEVIVRDIKEEFVDRGIATITKSLSKLVAKEKITEADKEEILSRISGTTDMKLAADCDLVVEAAIENMKIKKEIFAELDGICKPETILASNTSSLSITEVASATKRADKVIGMHFFNPAPVMKLVEVIRGAATSQETFDAVKEMSESIGKTPVEVAEAPGFVVNRILIPMINEATFILQEGVAKEEDIDAAMKLGANHPMGPLALGDLIGLDVCLAIMDVLYNETGDTKYRASSLLRKYVRAGWLGRKTGKGFYDYSK
4KUG_1_k12
1
-9.8
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445675
B1LL57
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NAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAA...
2OI7_3_k12
1
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71627363
P9WP55
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CN1C(=O)C(Cc2ccccc2OCC(=O)O)SC1Nc1cccc(C(=O)O)c1
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MSIAEDITQLIGRTPLVRLRRVTDGAVADIVAKLEFFNPANSVKDRIGVAMLQAAEQAGLIKPDTIILEPTSGNTGIALAMVCAARGYRCVLTMPETMSLERRMLLRAYGAELILTPGADGMSGAIAKAEELAKTDQRYFVPQQFENPANPAIHRVTTAEEVWRDTDGKVDIVVAGVGTGGTITGVAQVIKERKPSARFVAVEPAASPVLSGGQKGPHPIQGIGAGFVPPVLDQDLVDEIITVGNEDALNVARRLAREEGLLVGISSGAATVAALQVARRPENAGKLIVVVLPDFGERYL
3ZEI_2_k12
1
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174
Q9KGN8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4H9H_1_k12
0
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176
Q16881
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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NAMRILIISDVHANLVALEAVLSDAGRVDDIWSLGDIVGYGPRPRECVELVRVLAPNISVIGNHDWACIGRLSLDEFNPVARFASYWTTMQLQAEHLQYLESLPNRMIDGDWTVVHGSPRHPIWEYIYNARIAALNFPAFDTPLCFVGHTHVPLYIREDEALSNVAPHHPNDGEVLDVSSGRYIINPGAVGQPRDGDPRASYAIFEPDAQRVTFHRVEYRIADTQAQMREAGLPESLVTRLAAGV
3RQZ_1_k12
0
-2.5
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174
Q9P7L5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3WUX_1_k12
0
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176
Q58779
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3EO7_1_k12
0
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s731
P00720
[CH1][Branch1][S][NH0][Branch1][C][H][CH2][CH2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch2][Ring1][=Branch1][CH2][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][CH3][=CH1][CH1][=CH0][Ring1][#Branch1][CH2][CH2][CH2][OH0][H][CH1][=CH0][Ring2][Ring1][Branch1][NH0...
CC1=CC=C(O)C(CN2c3cc(CNc4cc(C)ccc4CCCO)ccc3NC2NCCCN2CCOCC2)N1
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HLEGEVNKIKSALLSTNKAVVSLSNGVSVLTSKVLDLKNYIDKQLLPIVFPSDEFDASISQVNEKINQSLAFIRKSDELLHNVN
3KPE_1_k12
2
-6.9
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s121
A7LXU3
[CH2][Branch1][O][CH2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCCN1CCOCC1
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APLQLGKCNIAGWILGNPECESLLSKRSWSYIAENGTCYPGDFADYEELREQLSSVSSFERFEIFPKERSWPKHNITRGVTAACSHAGKSSFYKNLLWLTETNGSYPKLSKSYVNNKEKEVLVLWGVHHPSNIEDQKTLYRKENAYVSVVSSNYNRRFTPEIAERPKVRGQAGRMNYYWTLLEPGDTIIFEANGNLIAPWYAFALSR
7JP4_1_k12
0
-4.8
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8200
P09950
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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EDEIRKAAEILAKSKHAVVFTGAGISAESGIPTFRGEDGLWRKYDPEEVASISGFKRNPRAFWEFSMEMKDKLFAEPNPAHYAIAELERMGIVKAVITQNIDMLHQRAGSRRVLELHGSMDKLDCLDCHETYDWSEFVEDFNKGEIPRCRKCGSYYVKPRVVLFGEPLPQRTLFEAIEEAKHCDAFMVVGSSLVVYPAAELPYIAKKAGAKMIIVNAEPTMADPIFDVKIIGKAGEVLPKIVEEVKRLRSE
1YC2_1_k12
0
-3.3
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s735
Q16698
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SAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTASTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGGYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEG
6V8V_1_k12
1
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s411
P69907
[CH3][CH0][=CH0][Branch1][=C][OH0][CH2][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][P]
COc1ccc(C)c(OCC2=CCNC=C2)c1
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VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYRVLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
3IC2_1_k12
2
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1005
Q54277
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1G7U_1_k12
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81462
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5ILJ_1_k12
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s425
P0ABQ6
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5CC9_2_k12
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6503
P00327
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7L3B_3_k12
0
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A0QX93
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7BVD_1_k12
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P9WK11
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7Q7G_4_k12
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679
P56109
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
5LIF_1_k12
0
-2
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439709
Q9C5U0
[C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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DVSFRLSGADPSSYGMFIKDLRNALPHTEKVYNIPLLLPSVSGAGRYLLMHLFNYDGNTITVAVDVTNVYIMGYLALTTSYFFNEPAADLASQYVFRSARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDTAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSSATISLENSWSGLSKQIQLAQGNNGVFRTPTVLVDSKGNRVQITNVTSNVVTSNIQLLLNTKNI
3NFM_1_k12
2
-5.3
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5287791
P39900
[CH2][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][C@@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H]
C[C@H](Cc1ccccc1)C(=O)O
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1BAV_1_k12
2
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445184
Q05769
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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3MDL_5_k12
0
-3
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s827
P30837
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COc1ccccc1C1=CN(c2ccc(-c3ccccc3)cc2)C2NCCCCN12
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7RAD_2_k12
1
-9.5
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753
P06730
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7BOV_1_k12
0
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s554
A0PW69
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NC1=CCN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1
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4DXL_2_k12
2
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445314
P10828
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O=C(O)[C@@H]1C[C@]2(C(=O)O)C=C[C@@H](O)[C@@H](C2)O1
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MIRGIRGATTVERDTEEEILQKTKQLLEKIIEENHTKPEDVVQMLLSATPDLHAVFPAKAVRELSGWQYVPVTCMQEMDVTGGLKKCIRVMMTVQTDVPQDQIRHVYLEKAVVLMIRGIRGATTVERDTEEEILQKTKQLLEKIIEENHTKPEDVVQMLLSATPDLHAVFPAKAVRELSGWQYVPVTCMQEMDVTGGLKKCIRVMMTVQTDVPQDQIRHVYLEKAVVLRPDL
2CHT_1_k12
1
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s1090
Q6P988
[CH0][=Branch1][C][=OH0][Branch1][=C][NH0][CH2][CH2][CH0][=CH0][Ring1][Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][CH1][=OH0]
O=CCCC(=O)N1CCc2ccccc21
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DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRA...
7ARG_4_k12
1
-7.5
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8117
Q99447
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8JYE_1_k12
0
-3.5
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177
Q2FXB0
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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ANTNIENIGDGAEVIKRTEDVSSKKWGVTQNVQFDFVKDKKYNKDALIVKMQGFINSRTSFSDVKGSGYELTKRMIWPFQYNIGLTTKDPNVSLINYLPKNKIETTDVGQTLGYNIGGNFQSAPSIGGNGSFNYSKTISYTQKSYVSEVDKQNSKSVKWGVKANEFVTPDGKKSAHDRYLFVQSPNGPTGSAREYFAPDNQLPPLVQSGFNPSFITTLSHEKGSSDTSEFEISYGRNLDITYATLFPRTGIYAERKHNAFVNRNFVVRYEVNWKTHEIKVKGDYDYG
7P8X_2_k12
0
-1.9
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Q4U3Q4
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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KRYHIKVHLADEALLLPLTVRPRDTLSDLRAQLVGQGVSSWKRAFYYNARRLDDHQTVRDARLQDGSVLLLVSDP
7MRJ_1_k12
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s427
Q3KQG9
[OH0][Branch1][Branch2][CH1][=CH1][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOC=COCCOCCO
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3IT0_2_k12
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s747
P84751
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CNC(NC)NCCC[C@H](N)C=O
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5M9N_2_k12
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8117
P29274
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7PYR_1_k12
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s171
P94845
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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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6KDT_1_k12
1
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447053
P08263
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174
P97438
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4O1X_1_k12
0
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s745
Q9H9B1
[CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][N][OH0][CH2][CH2][CH2][NH0][CH2][CH2][CH2][CH2][Ring1][Branch1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][P][C@@H1][Branch2][Ring1][Ring2][NH0][Branch1][C][H][C@@H1][CH2][CH2][NH0][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][CH2][CH2][Ring1][=Branch2][NH0][Branch1]...
COc1cc2c(cc1OCCCN1CCCC1)N[C@@H](C1CCCCC1)CN[C@@H]2NC1CCN(C(C)C)CC1
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6MBP_3_k12
1
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s569
P0DJU1
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C[C@@H](C[C@H](C[C@H](C[C@@H](CCN1CCCC1=O)N1C=CCC1=O)N1CCCC1=O)N1CCCC1=O)N1CCCC1=O
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7KBC_1_k12
2
-6.2
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8761
Q9I685
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s396
Q13464
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P0DTC2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8GZ5_1_k12
0
-2.6
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753
O05389
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2UWS_2_k12
0
-3.2
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176
Q92PC8
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
2I0D_1_k12
0
-1.7
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s598
P40805
[C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=N][...
NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
SdNpSvSdVpYlTqTvFqMqKqSpHdRfClYlDvLlIfPdTpSdSdKdLaVaVeFeDeTqSqLaQqVpKlKvAvFlFvAvLcVvTvNvGvVhRfAkAhPfLyWaDdSpKvKvQgSaFtVwGaMiLdTgIlTlDnFvIlNvIlLlHlRvYcYvKvSvAvLvVvQpIdYhEpLrErErHhKgInEvTvWvRcEcVvYpLcQpDvSvFpKdPgLyVaCeIaSePrNgAgStLsFlDvAvVlScSvLcIlRvNsKvIhHaRwLhPfVhIaDhPpEvSvGrNdTgLrYdItLdTgHlKlRsIvLlKlFvLvKcLpFvIvTpEpFd...
SNSSVYTTFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPLWDSKKQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQDSFKPLVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFLKLFITEFPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPVVDEKGRVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRSHYFEGVLKCYLHETLEAIINRLVEAEVHRLVVVDEHDVVKGIVSLSDILQALVLTGG
2V92_2_k12
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7C6I_1_k12
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V6F235
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
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6H9Q_1_k12
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s720
P11838
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3QEO_2_k12
2
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445184
P08669
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7S8H_4_k12
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439196
P9WHE9
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O[C@@H](CS)[C@@H](O)CS
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1W19_5_k12
0
-2.4
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444205
Q8QPL1
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4JUN_1_k12
0
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s703
P71063
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MKELIIVGAGGHGNEISWLAKRCGRVVRGFLDNTVEKQGTFIRDIPVLGTLDECSKFTDCDFVIAIGSPRARKKIIEHFFPEGEFTFATLIDPTATIGENIHIEEGTMICAGGILTVDVKLGKHCIVNTNAVLSHGVILGDYVTVAPNASISGDVSLGNIVEIGANATIREKVSVQDGAMVGMGSVVIRNILSNQVVVGNPAKLLKVIE
7TXQ_2_k12
2
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753
P0AEX9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6SLM_2_k12
0
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s416
P0DSE1
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][C][CH3][CH1][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][C@@H1][Ring1][=N][CH3]
CC1=CC(C)=C(C(=O)O)[C@@H](C)N1
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCfGpTpTqTiLaNiGwLgWaLaDfDqVkVtYkCfPfRqHlVnIlCdTdSpEvDcMqLaNvPpNpYsEvDvLsLvIvRpKdSdNqHvNrFmLwViQdAdGdNpVdQtLwRrVfIpGdHwSdMdQfNaCgVmLiKiLtKgVtDdTdAtNrPpKsThPfKaYeKdFwVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNrGrShPtSdGdViYgQmCwAtMlRfPnNqFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIqDdYqDaCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7MBI_2_k12
0
-4.3
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444205
Q15485
[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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NPCLTGPRTCKDLLDRGHFLSGWHTIYLPDCRPLTVLCDMDTDGGGWTVFQRRVDGSVDFYRDWATYKQGFGSRLGEFWLGNDNIHALTAQGTSELRTDLVDFEDNYQFAKYRSFKVADEAEKYNLVLGAFVEGSAGDSLTFHNNQSFSTKDQDNDLNTGNCAVMFQGAWWYKNCHTSNLNGRYLRGTHGSFANGINWKSGKGYNYSYKVSEMKVRPA
2J3G_1_k12
0
-4.6
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15906
Q02219
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGALRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK
1CTW_1_k12
0
-2.5
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753
Q2SWM4
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OCC(O)CO
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3V9P_3_k12
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16129575
P00336
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NC1NC(=O)C2=C(NC[C@@H]3CN(c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)CN23)N1
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2VTB_2_k12
1
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72943169
Q4D3W2
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O=C(O)c1[nH]c(=O)[nH]c(=O)c1CCc1ccccc1CO
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4JD4_3_k12
1
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20524
P00742
[CH3][C@@H1][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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3X2J_1_k12
0
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68294
G9FRD7
[C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
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4LW6_1_k12
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6503
Q8JUX6
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NC(CO)(CO)CO
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7LX9_1_k12
0
-3.8
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259994
P11838
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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NTKYNKEFLLYLAGFVDSDGSIIAQIKPNQSVKFKHRLQLTFDVTQKTQRRWFLDKLVDEIGVGYVADSGSVSKYRLSEIKPLHNFLTQLQPFLKLKQKQANLVLKIIEQLPSAKESPDKFLEVCTWVDQIAALNDSKTRKTTSETVRAVLDSNTKYNKEFLLYLAGFVDGDGSIIAQIKPNQSGKFKHKLSLTFKVTQKTQRRWFLDKLVDEIGVGYVYDSGSVSNYYLSEIKPLHNFLTQLQPFLKLKQKQANLVLKIIEQLPSAKESPDKFLEVCTWVDQVAALNDSKTRKTTSETVRAVLDSL
6FB5_2_k12
0
-3.3
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444205
P08670
[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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3VYK_2_k12
0
-4.6
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679
P49773
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
7GJB_1_k12
0
-2
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8158
P56373
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC(=O)O
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ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKSPFVIYDMNSLMMGEDKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTEHPLLQEIYKD
8FHF_2_k12
0
-4.4
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s53
Q95460
[OH0][=CH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][C@H1][CH2][CH2][NH0][Branch1][N][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][CH2][CH2][Ring1][=N][CH2][CH2][CH2][CH2][C@@H1][SH0][CH2][C@@H1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][Ring1][O][Ring1][Branch2]
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NC1CCN(C2=CCNC=C2)CC1
AdGpIpTaGaTwWkYaNwQpLlGgSkTiFdIhVwTdAaGdAqDqGwAkLiTwGdTwYiEaSdAsAdGdKfAaEdSdRiYfViLkTiGwRgYwDdSnAdPdAdTpDpGqSdGfTiAwLiGkWmTkVtAqWrKdNdNpYpRgNhAqHqSkAmTkTmWwStGfQtYwVhGdGdApEwAtRkItNkTtQkWmLkLiTfAhGdAdTdEpAvNcGrWvAvSgTiLdViGdHiDiTiFiTtKpVdKyPd
AGITGTWYNQLGSTFIVTAGADGALTGTYESAAGKAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTAGATEANGWASTLVGHDTFTKVKP
6T2L_3_k12
1
-9.5
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311
P00157
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
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s317
Q51973
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LKAPVVVLGAGLASVSFVAELRQAGYQGLITVVGDEAERPYDRPPLSKDFMAHGDAEKIRLDCKRAPEVEWLLGVTAQSFDPQAHTVALSDGRTLPYGTLVLATGAAPRALPTLQGATMPVHTLRTLEDARRIQAGLRPQSRLLIVGGGVIGLELAATARTAGVHVSLVQRGPRLMSRAAPATLADFVARYHAAQGVDLRFERSVTGSVDGVVLLDDGTRIAADMVVVGIGVLANDALARAAGLACDDGIFVDAYGRTTCPDVYALGDVTRQRNPLSGRFERIETWSNAQNQGIAVARHLVDPTAPGYAELPWYWSDQGA...
4H50_4_k12
1
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445395
Q5KWB7
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7NNX_5_k12
2
-6.1
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s895
Q9UGL1
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][Ring1]
CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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3CSW_2_k12
1
-8.2
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444205
P04746
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2QV4_1_k12
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8200
P00698
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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637497
Q60151
[CH2][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][C][CH3][OH0][H]
C[C@@H](O)CCO
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3KTM_1_k12
0
-2.9
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174
P37584
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3G48_1_k12
0
-2.7
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s93
P08810
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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ATRIAILGAGPSGMAQLRAFQSAQEKGAEIPELVCFEKQADWGGQWNYTWRTGLDENGEPVHSSMYRYLWSNGPKECLEFADYTFDEHFGKPIASYPPREVLWDYIKGRVEKAGVRKYIRFNTAVRHVEFNEDSQTFTVTVQDHTTDTIYSEEFDYVVCCTGHFSTPYVPEFEGFEKFGGRILHAHDFRDALEFKDKTVLLVGSSSSAEDIGSQCYKYGAKKLISCYRTAPMGYKWPENWDERPNLVRVDTENAYFADGSSEKVDAIILCTGYIHHFPFLNDDLRLVTNNRLWPLNLYKGVVWEDNPKFFYIGMQDQWYS...
2XVJ_3_k12
1
-12.6
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s141
P13922
[C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][CH2][C@H1][C@H1][Ring1][Branch2][C@@][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][Ring1][#Branch2][NH0][Ring2]...
O[C@@H]1CCC[C@@H]2N[C@H](NC3Nc4ccccc4O3)NC3(CCCCC3)[C@@H]12
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439709
Q04609
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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753
Q8XP19
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8GEO_1_k12
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118137789
O11283
[CH1][=CH0][Branch1][=C][NH0][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH2][CH3][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=N][OH0][CH0][=CH0][Branch1][C][FH0][CH1][=CH0][Branch1][C][FH0][CH1][=CH0][Ring1][Branch2][CH2][CH2][CH2][CH2][OH0][CH0][=CH1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH...
CCS(=O)(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(F)cc(F)c1O2
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SHMEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKM
5UEX_1_k12
1
-10.8
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447053
P21836
[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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EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQ...
1Q83_4_k12
0
-3.8
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