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
s158
P52045
[CH1][=CH0][Branch1][S][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=Branch2][CH1][=CH0][CH0][=Branch2][Ring2][=C][=CH0][Branch2][Ring1][P][C@H1][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][NH0][Ring1][=Branch1][H][CH0][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2...
CN1CCN(c2cccc3c2N[C@@H](C2=C4CC=C(c5ccc(N)cc5)C=C4NN2)N3)CC1
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MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPKRISAKAALAHPFFQDVTKPVPHLRL
3F5X_2_k12
1
-11.5
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176
D3YZG8
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5L8M_1_k12
0
-3.1
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702
P9WIL5
[OH0][Branch1][C][H][CH2][CH3]
CCO
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3COZ_2_k12
0
-1.5
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55284141
Q9KAD7
[CH0][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][=CH1][NH0][Branch1][C][H][CH2][NH0][Ring1][O][H]
NCCC1=CNCN1
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3BU1_1_k12
2
-5
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s17
Q60793
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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5FZ9_1_k12
2
-5.6
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439196
O14939
[CH2][Branch1][Ring1][SH0][H][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H][OH0][H]
O[C@@H](CS)[C@@H](O)CS
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6OHO_2_k12
0
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s622
P9WN39
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C[C@H](N)C(=O)NS(O)(O)OC[C@@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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EFIMKTRMFEEEGWIRKKCKVCGKPFWTLDPDRETCGDPPCDEYQFIGKPGIPRKYTLDEMREKFLRFFEKHEIYPHGRVKRYPVLPRWRDDVLLVGASIMDFQPWVISGEADPPANPLVISQPSIRFTDIDNVGITGRHFTIFEMMAHHAFNYPGKPIYWMDETVELAFEFFTKELKMKPEDITFKENPWAGGGNAGPAFEVLYRGLEVATLVFMQYKKAPQDQVVVIKGEKYIPMETKVVDTGYGLERLVWMSQGTPTAYDAVLGYVVEPLKKMAGIEKIDEKILMENSRLAGMFDIEDLRYLREQVAKRVGITVEEL...
2ZZG_1_k12
1
-9.7
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s729
Q09140
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CC1NC(C(=O)N2CCC[C@@H]2CC2NNC(c3ccccc3)O2)=C(c2ccccc2F)S1
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DYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQKQMRARRKTAKMLMVVLLVFALCYLPISVLNILKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFGIDCSFWNESYLT...
4ZJC_1_k12
1
-10.7
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s150
P26328
[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
KdAeFfDqLeVeVeIeGfAlGeSlGqGrLvElAlGlWlNcAlAcTpLvYqGvKgRqVyAeVyVeDdVaQaTlSaHaGaPpPpFvYgAaAhLrGhGgTcCcVlNgVlGrCvVqPlKlKvLlMlVlTvGlAlQcYvMlDlHvLvRlElSvAvGlFvGpWdEdFdDdGpSvSpVdKaArNdWpKqKvLsIlAvAvKsNrEvArVsLrDvIvNsKvSvYsEvGcMsFqNvDvTtEpGsLrDhFyFdLhGaWfGwSaLdElSeKlNfVwViVfVgRfEnTyAlDpPpKpSgAhVtKpEdRiLyQgAyDnHfIyLeLyAeTrGaSw...
KAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALGGTCVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNEAVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKERLQADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIMTNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVGVKLTPKGGVQVDEFSRTNVPNI...
5S9U_3_k12
1
-14.1
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753
P32768
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ASKDPTTFPLGCSPDITTPKKGLSMELYSYDFRKKGSYPCWDAAYLDPNYPRTGYKSHRLLAKVDGVTGNINFYYHATKGCTPQLGHLPASYNYPKPLTMTNFTMLLYGYFRPKVTGFHTFTISADDLLFVNFGAGNAFDCCRRDSSADHFGNYQAYAIWGSKTAKDELTVHLDAGVYYPIRLFYNNREYDGALSFTFKTESNENTVSDFSEYFFSLDDTEEGCPGLIS
4ASL_1_k12
0
-3.9
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753
P00918
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
6CEH_2_k12
0
-3.9
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688505
P54295
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5L09_2_k12
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753
P24941
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2VTH_1_k12
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8117
P15813
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5FIP_4_k12
0
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243
P82995
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(O)c1ccccc1
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8FU5_2_k12
0
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753
O13440
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KYVDKIHIGNYEIDAWYFSPFPEDYGKQPKLWLCEYCLKYMKYEKSYRFHLGQCQWRQPPGKEIYRKSNISVHEVDGKDHKIYCQNLCLLAKLFLDHKTLYFDVEPFVFYILTEVDRQGAHIVGYFSKEKESPDGNNVSCIMILPPYQRRGYGRFLIAFSYELSKLESTVGSPEKPLSDLGKLSYRSYWSWVLLENLRDFTLSIKDLSQMTSITQNDIISTLQSLNMVKYWKGQHVICVTPKLVEEHLKSAQYKKPPITVDSVCLKWAPP
6OWH_3_k12
0
-3.5
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753
P52700
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdYpPpMdPfNaPaFdPaPkFaRdIqAfGaNqLkYiYwVqGfTtDqDwLqAtSkYiLwIgVqTaPpRqGaNiIeLiIeNfSqDaLaElAvNcVnPvMsIsKqAvSnIcKvKvLvGvFhKhFlSlDrThKaIaLyLhIySqHaAlHwFnDrHgApAqGrSpEvLvIsKcQvQvTrKvAhKaYyMeVfMeDpEqDrVqSvVcIqLqSqGqGnKcSpDfFlHpYcAvNvDpSpSvTgYgFhTdQhSdThVhDrKyVyLdHyDaGqEdRwVdEdLdGnGhTwViLkTgAwHhLqTqPaGqHcTgRrGrCrTtTwWiTwMgKwLg...
AYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLSKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETG
5WCK_1_k12
0
-2.8
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71768351
P80030
[CH1][=CH0][Branch1][#C][OH0][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH0][Ring1][#Branch1][OH0][H][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][S][CH0][Branch1][C][CH3][=CH1][CH0][=Branch1][C][=OH0][OH0][Ring1][=Branch2]
Cc1cc(=O)oc2cc(Oc3ccc(Cl)cc3O)ccc12
EdDaIeCeFeIaAeGaIdGqDdTcNqGfYlGsWlGlIlAqKlEqLlSvKvRvNvVyKeIyIeFyGaIdWaPqPvVrYqNvIvFvMvKvNcYvKvNvGvKvFcDvNvDvMqIdInDdKpDpKdKgMgNhIhLpDyMyLaPhFaDaAlSlFaDlTdApNvDpIdDdEvTvKcNpNdKpRrYnNvMvLhQdNqYhTyIlElDsVvAlNvLvIcHcQvKvYpGfKaIhNfMeLyVeHaSeLdAfNdAfKvEvVqQlKdDaLaLvNpTaSdRpKvGrYqLvDvArLlSsKrSlSaYvSsLvIvSsLnCcKvYnFrVvNvIrMyKa...
EDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAITFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPD
4IGE_2_k12
1
-9.3
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679
Q9WYT0
[OH0][=S@][Branch1][C][CH3][CH3]
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7H8O_1_k12
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174
Q9LUW6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3CMY_1_k12
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444205
Q9JMI7
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7BPS_2_k12
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444205
P14639
[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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4TLM_1_k12
0
-3.4
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s777
P56658
[CH0][Branch2][Ring1][=Branch2][CH2][NH0][Branch1][C][H][C@H1][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][NH0][Ring1][=Branch1][H][CH1][=CH1][CH1][=CH1][Ring1][Branch2][=CH1][CH1][=CH0][Branch2][Ring1][=N][CH0][=CH1][SH0][C@@H1][Branch2][Ring1][C][NH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H]...
NC(=[NH2+])N[C@H]1NC(c2ccc(CNC3Nc4ccccc4N3)s2)=CS1
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1NDV_1_k12
1
-9.7
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8117
P25321
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4OEU_1_k12
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P0A9B5
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4CJV_2_k12
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Q9YMG2
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7SSR_6_k12
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8058
Q9R1E6
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
CCCCCC
WdTaNpTlSqGdSdCcKvGvRpCaFqEnLpQdEdVdGdPpPpDyCaRhCrDhNqLcCrKvSvYvSvSrChCrHpDcFsDcEqLqChLvKqTqApRpGhWqEdCdTaKlDvRqCaGqEhVdRdNdEsEnNhAnCaHhClShEpDcCrLlSlRqGlDgChCrTlNcYnQcVvVrChKpGvEdSdHqWpVlDvDdDdCqEdEdIlRqVaPaEdCdPdApGlFdVpRaPaPfLeIeIeFeSeVeDeGaFfRaAlScYvMcKvKvGaScKvVqMqPsNqIvEnKcLlRfSqCwGfTeHwAaPsYfMaRfPaVaYfPqTlKhTpFp...
WTNTSGSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIRVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLKLHRCVNVIFVGDHGMEDVTCDRTE...
3NKM_6_k12
0
-4.1
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445184
Q70KY3
[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
QdSaCpNdTaPlSqNfRlAqCtWgTdDvGpYdDgIqNqTdDpYlEvVvDdSwPdDqTpGvVaVeRdPeYeTeLwTeLkTeEkVdDaNqWpTqGaPqDqGrVdVtKaEgKiVfMiLeViNvNpSaIlIaGhPdTeIaFeAaDaWtGnDyTkIyQkVyTkVyIwNaNaLyEdTfNfGfTwSfIkHaWfHaGlLfQaKfGlTrNqLlHlDrGrAaNfGqIaTnEfCfPgIqPgPhKrGtGgRiKdVmYrRiFhKtArQsQfYfGaTkSaWkYmHaStHnFqSqAqQrYnGlNrGrVrViGyAiIyQgIyNdGgPgAwSqLhPr...
QSCNTPSNRACWTDGYDINTDYEVDSPDTGVVRPYTLTLTEVDNWTGPDGVVKEKVMLVNNSIIGPTIFADWGDTIQVTVINNLETNGTSIHWHGLQKGTNLHDGANGITECPIPPKGGRKVYRFKAQQYGTSWYHSHFSAQYGNGVVGAIQINGPASLPYDTDLGVFPISDYYYSSADELVELTKNSGAPFSDNVLFNGTAKHPETGEGEYANVTLTPGRRHRLRLINTSVENHFQVSLVNHTMTIIAADMVPVNAMTVDSLFLGVGQRYDVVIEASRTPGNYWFNVTFGGGLLCGGSRNPYPAAIFHYAGAPGGPPTD...
6F5K_3_k12
0
-4.6
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4369116
P29473
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH2][C@H1][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H][NH0][Ring1][=C][H]
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
GdPdKpFaPdRwVwKaNqWvEvLvGgSdIiTaYgDfTpLlCqAvQqSfQpQfDdGdPqCdTdPpRvRdCdLpGlSpLdVpLcPrRpKgLlQaTpRePdSpPaGaPqPdPdAlEvQvLlLlSvQlAqRlDvFlIlNqQvYvYcSvSvIvKpRqShGpShQpAvHsEvEvRvLnQvEvVqEnAvEvVcAvSvTfGvTgYdHdLdRdEpSvEsLvVvFvGqAvKlQvAqWlRqNqAdPqRqCdVlGqRnIvQcWsGvKfLeQaVeFaDeAaRqDvCdSaSdAlQvEvMvFvTvYvIvClNvHvIlKcYqAqTqNvRqGqNaLg...
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMD...
1D1X_5_k12
1
-7.3
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4569196
P45481
[NH0][Branch1][C][H][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCNC(N)=[NH2+]
KdLdPdNdTdVdSdLdVwAwGfSfSaEdGaEpTdPpLvNrArFvDlGvAgLcLvNrArGpInGnNpVdNdLdIdRdIdSdKdLdPdNdTdVdSdLdVwAwGaSfSaEdGaEpTdPpLvNrArFvDlGvAgLcLvNrArGpInGnNpVdNdLdIdRdIdSdIdMaPaPqEpAhEdIdVdPdLdPdKdLdPdMpGpAdLdVwPdTkAdYkGdYkIdIkSdDqVpPaGqEfTkIkSkAkAkIkSkVwAwIdPaKpDpKsSnLdCgGiLdIiMfQiYdEiGdKrCdSaKqKvEvArEhKvTvVrRlEvMvArKvIvGvFcEvMv...
KLPNTVSLVAGSSEGETPLNAFDGALLNAGIGNVNLIRISKLPNTVSLVAGSSEGETPLNAFDGALLNAGIGNVNLIRISIMPPEAEIVPLPKLPMGALVPTAYGYIISDVPGETISAAISVAIPKDKSLCGLIMQYEGKCSKKEAEKTVREMAKIGFEMRGWELDRIESIAVEHTVEKLGCAFAAAALWYK
2QQC_1_k12
2
-5
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753
Q9XBQ3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdKaKaAkTeMkIaIdEfKpDvFfKfIdAwEfIfDqKlRqIqYlGaSaFeIeEeHqLaGfRcAcVpYpGvGwIqYaEaPqGvHaPpQqAqDdEpNlGrFgRrQpDqVnIlEvLlVlKlElLlQvVhPaIeIyReYdPhGdGdNlFqVqSqGvYdNqWqEvDlGqVfGdPdKlEvQpRrPdRfRdLqDrLpAlWqKlSaVtEdTsNsEpIhGgLdNvEvFvMlDvWsAcKvMsVsGnAyEaVyNaMyAeVhNhLpGqTpRdGfIqDvAsAlRlNlLvVlEcYlCqNaHpPqSdGdSdYpYnSvDvLvRnIvAvHrGpYhKn...
TKKATMIIEKDFKIAEIDKRIYGSFIEHLGRAVYGGIYEPGHPQADENGFRQDVIELVKELQVPIIRYPGGNFVSGYNWEDGVGPKEQRPRRLDLAWKSVETNEIGLNEFMDWAKMVGAEVNMAVNLGTRGIDAARNLVEYCNHPSGSYYSDLRIAHGYKEPHKIKTWCLGNEMDGPWQIGHKTAVEYGRIACEAAKVMKWVDPTIELVVCGSSNRNMPTFAEWEATVLDHTYDHVDYISLHQYYGNRDNDTANYLALSLEMDDFIRSVVAIADYVKAKKRSKKTIHLSFDEWNVWYHSNEADKLIEPWTVAPPLLEDIY...
6SXV_2_k12
0
-2.6
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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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6U9L_2_k12
0
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11005
P23930
[CH2][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC(=O)O
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5VRG_1_k12
2
-6.2
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439846
G2IQS7
[C@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@H](O)CO
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7YP6_1_k12
0
-3.4
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90655273
P51449
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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KYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTAWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQ...
4MOL_3_k12
2
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174
Q8P7Q8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7BXV_1_k12
0
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174
Q9H930
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PWG_2_k12
0
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s1005
P96074
[CH1][Branch2][Ring1][Ring1][CH1][NH0][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][CH2][NH0][Branch1][C][H][NH0][Ring1][=Branch2][H][NH0][Branch1][C][H][CH0][Branch2][Ring1][C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][CH1][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H][=CH1][SH0][Ring2][Ring1][O]
CC(C)N1CNNC1C1NC(C(=O)NC2C=CC=CN2)=CS1
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5V24_1_k12
1
-7.6
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867
P42285
[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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6C90_1_k12
0
-3.7
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753
Q5XIM7
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OCC(O)CO
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6KA6_3_k12
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s29
P13922
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6LHJ_2_k12
1
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76935
A8AWU7
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5EQ3_3_k12
0
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174
P00953
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3FSD_1_k12
0
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3776
P29034
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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2RGI_1_k12
0
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444205
Q5SIT4
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1MWA_1_k12
0
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A9CH39
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8IJY_1_k12
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445318
P29473
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CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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4AL1_3_k12
0
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284
P9WML5
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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EEAPWPPPEGAFVGFVLSRKEPMWADLLALAAARGGRVHRAPEPYKALRDLKEARGLLAKDLSVLALREGLGLPPGDDPMLLAYLLDPSNTTPEGVARRYGGEWTEEAGERAALSERLFANLWGRLEGEERLLWLYREVERPLSAVLAHMEATGVRLDVAYLRALSLEVAEEIARLEAEVFRLAGHPFNLNSRDQLERVLFDELGLPAIGKTEKTGKRSTSAAVLEALREAHPIVEKILQYRELTKLKSTYIDPLPDLIHPRTGRLHTRFNQTATATGRLSSSDPNLQNIPVRTPLGQRIRRAFIAEEGWLLVALDYSQI...
3RR7_2_k12
0
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s707
Q02293
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MTSKGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTLVQCFARYPDHMKQHDFFKSAMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYFSDNVYITADKQKNGIKANFKIRHNIEDGGVQLADHYQQNTPIGDGPVLLPDNHYLSTQSALSKDPNEKRDHMVLLEFVTAAGI
6YLO_1_k12
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6ZF0_1_k12
0
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753
P9WJR3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2WP4_1_k12
0
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176
P00749
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4FUB_1_k12
0
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444205
P04062
[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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3GXF_2_k12
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s212
P00720
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3ZZK_1_k12
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Q96XT2
[CH1][=Branch1][C][=OH0][CH3]
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4XH2_4_k12
0
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679
P56817
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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4B77_2_k12
0
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1070
P02699
[CH1][=Branch1][S][=CH1][CH0][=Branch1][O][=CH1][CH1][=CH1][CH0][=Branch1][Ring2][=CH1][CH1][=OH0][CH3][CH3][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O
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2X72_6_k12
1
-9.6
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4369116
P29474
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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6POY_3_k12
1
-7.5
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4YGS_1_k12
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s203
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4Q38_2_k12
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s10
P80457
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1N5X_2_k12
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s556
P29474
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6NH4_4_k12
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753
O76242
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4AVD_1_k12
0
-2.6
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484118
E9QYP0
[NH0][Branch1][C][H][CH1][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring2][Ring1][Branch1][Ring1][=Branch1]
COc1ccc(C2NC(=O)c3ccccc3N2)cc1
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4BU9_2_k12
1
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8172
A1C3L9
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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7VFK_2_k12
0
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124080831
Q8I8I2
[C@H1][Branch2][Ring1][C][C@@H1][Branch1][=N][CH2][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][H][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H]
O=P(O)(O)OCC[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
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MSGYGLPISQEVAKELAENARKIAAPGKGILAADESTGTIKKRFDSIGVENTEANRAFYRDLLFSTKGLGQYISGAILFEETLYQKSPSGVPMVDLLKAEGIIPGIKVDKGLETLPLTDDEKATMGLDGLSERCKKYYEAGARFAKWRAVLSIDPAKGKPTNLSITEVAHGLARYAAICQANRLVPIVEPEILTDGSHDITVCAEVTERVLAAVFKALNDHHVLLEGALLKPNMVTHGSDCPKPASHEEIAFYTVRSLKRTVPPALPGVMFLSGGQSEEDASLNLNEMNKMGPHPFQLSFSYGRALQASCLKAWKGVPEN...
5TKL_2_k12
1
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s596
P28623
[CH0][Branch1][=C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][CH2][SH0][H][=CH1][NH0][Branch1][C][H][NH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][CH1][Ring2][Ring1][#Branch1][C@][Branch1][C][FH0][Branch1][C][FH0][FH0]
COc1ccc(N2NC=C(C(=O)NCCCS)C2C(F)(F)F)cc1
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MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQSAMRDQYCRTGEGFLCVFAINNTKSFEDIHQYREQIKRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTRQGVEDAFYTLVREIRQH
5VBE_1_k12
2
-6.3
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4867
P22411
[CH2][Branch1][#C][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCOCCOCCO
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LSAEDKKFLEVERALKEAALNPLRHATEELFGDFLKMENITEICYNGNKVVWVLKNNGEWQPFDVRDRKAFSLSRLMHFARCCASFKKKTIDNYENPILSSNLANGERVQIVLSPVTVNDETISISIRIPSKTTYPHSFFEEQGFYNLLDNKEQAISAIKDGIAIGKNVIVCGGTGSGKTTYIKSIMEFIPKEERIISIEDTEEIVFKHHKNYTQLFFGGNITSADCLKSCLRMRPDRIILGELRSSEAYDFYNVLCSGHKGTLTTLHAGSSEEAFIRLANMSSSNSAARNIKFESLIEGFKDLIDMIVHINHHKQCDEF...
1OPX_1_k12
0
-4.1
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439709
P06721
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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8RYU_2_k12
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753
P79800
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DYETLRIRRDGYVLVIGLNRPAKRNAFDKTMLEELALALGEYETDTDLRAAVLYGEGPLFTAGLDLASVAAEIQGGASLTPEGGINPWQVDGRQLSKPLLVAVHGKVLTLGIELALAADIVIADETATFAQLEVNRGIYPFGGATIRFPRTAGWGNAMRWMLTADTFDAVEAHRIGIVQEIVPVGEHVDTAIAIAQTIARQAPLGVQATLRNARLAVREGDAAAEEQLVPTVRELFTSEDATLGVQAFLSRTTAEFVGRDYETLRIRRDGYVLVIGLNRPAKRNAFDKTMLEELALALGEYETDTDLRAAVLYGEGPLFT...
3SWX_1_k12
0
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s137
Q9F663
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C[C@@H](O)[C@@H](C(=O)O)[C@H]1C[C@H](SCCNCN)[C@H](C(=O)O)N1
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TNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCGSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNPTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLG
7LNL_1_k12
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s644
P24826
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CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
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8JRD_5_k12
1
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753
Q5RC60
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7S7L_2_k12
0
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1ATN_1_k12
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4PNL_2_k12
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7FP2_1_k12
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s624
P76422
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S=C1NN[C@@H](Cc2ccccc2)C(=S)N1
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7FYG_1_k12
2
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s404
Q9Y3R4
[CH1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][O][NH0][Branch1][#Branch1][CH1][Branch1][C][CH3][OH0][H][H][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][O]
CC(O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)C[C@@H]1O
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2F27_1_k12
1
-7.2
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176
A7LXU3
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6JGG_2_k12
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90655273
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[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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MVLYFIGLGLYDERDITVKGLEIAKYCDYVFAEFYTSLMAGTTLGRIQKLIGKEIRVLSREDVELNFENIVLPLAKENDVAFLTPGDPLVATTHAELRIRAKRAGVESYVIHAPSIYSAVGITGLHIYKFGKSATVAYPEGNWFPTSYYDVIKENAERGLHTLLFLDIKAEKRMYMTANEAMELLLKVEDMKKGGVFTDDTLVVVLARAGSLNPTIRAGYVKDLIREDFGDPPHILIVPGKLHIVEAEYLVEIAGAPREILRVNV
2DSH_3_k12
0
-4.4
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174
P01902
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4Z77_2_k12
0
-2.7
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s628
P0C0Y9
[OH0][CH2][C@@H1][Branch2][Ring1][=Branch2][OH0][CH0][=CH1][CH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][Ring1][=N][C@H1][OH0][CH2][C@H1][Branch2][Ring1][=Branch2][OH0][CH0][=CH1][CH1][=CH1][CH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][...
NC(=[NH2+])c1cccc(O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc2cccc(C(N)=[NH2+])c2)c1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSETYNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
1Y59_3_k12
1
-9.1
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s160
P0DTD1
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8S8X_1_k12
1
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s59
P28482
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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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3EVC_2_k12
1
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753
P01008
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2HIJ_3_k12
0
-3.6
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7FPU_1_k12
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174
M9XB82
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3CVN_1_k12
0
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Q32ZE1
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