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
s710
A8H4D4
[C@@H1][Branch2][Ring1][=Branch2][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][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...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)O[P@@](N)(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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GSRSKRDNNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLRYYRAPEVILGMGYKENVDIWSVGCIMGEMIKGGVLFPGTDHIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRISVDEALQHPYINVWYDPSEAEAPPPK...
2XRW_2_k12
1
-8.5
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753
P30860
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2Y7I_2_k12
0
-3.8
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s227
P9WNV1
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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QTAPEVLRQWQALAEEVREHQFRYYVRDAPIISDAEFDELLRRLEALEEQHPELRTPDSPTQLVGGAGFATDFEPVDHLERMLSLDNAFTADELAAWAGRIHAEVGDAAHYLCELRIDGVALSLVYREGRLTRASTRGDGRTGEDVTLNARTIADVPERLTPGDDYPVPEVLEVRGEVFFRLDDFQALNASLVEEGKAPFANPRNSAAGSLRQKDPAVTARRRLRMICHGLGHVEGFRPATLHQAYLALRAWGLPVSEHTTLATDLAGVRERIDYWGEHRHEVDHEIDGVVVKVDEVALQRRLGSTSRAPRWAIAYKYPP...
6KSC_1_k12
1
-7.4
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64960
P00549
[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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1QI0_1_k12
0
-3.8
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s573
P16083
[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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SPAKKKVIIIGAGIAGLKAASTLHQNGIQDCLVLEARDRVGGRLQTVTGYQGRKYDIGASWHHDTLTNPLFLEEAQLSLNDGRTRFVFDDDNFIYIDEERGRVDHDKELLLEIVDNEMSKFAELEFHQHLGVSDCSFFQLVMKYLLQRRQFLTNDQIRYLPQLCRYLELWHGLDWKLLSAKDTYFGHQGRNAFALNYDSVVQRIAQSFPQNWLKLSCEVKSITREPSKNVTVNCEDGTVYNADYVIITVPQSVLNLSVQPEKNLRGRIEFQPPLKPVIQDAFDKIHFGALGKVIFEFEECCWSNESSKIVTLANSTNEFV...
3CNP_2_k12
1
-14.5
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8117
P0DV45
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3SNX_1_k12
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8172
P22736
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5288834
Q32ZE1
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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7GA0_3_k12
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176
P0DTC1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4LBU_1_k12
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7SSR_1_k12
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444205
Q02127
[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
EdSaAeCdTeLpQdSdEaTdHfPaPkLaTkWaQwKeCwSeSpGvGfTaCiTdQiQdTiGwSgVkVaIfDaAqNlWvRfWfTkHaAfTrNpSdSsThNgCqYaDdGqNaTdWgSdScTvLcCpPvDdNfEqTsCvAlKvNgCiChLtDyGhAdApYcAcSqTqYfGvVwThTdSdGyNfSkLiSkIgDfFaVwThQdSdAvQhKiNdVgGkAtRkLmYfLiMpAnSdDlTqTwYgQdEwFdTqLaLeGqNkEkFkSkFwDkVkDqVqSqQlLfPdCqGqLkNwGwAfLkYkFwVwSqMwDhAgDfGqGqVcSvKpYqPvTl...
ESACTLQSETHPPLTWQKCSSGGTCTQQTGSVVIDANWRWTHATNSSTNCYDGNTWSSTLCPDNETCAKNCCLDGAAYASTYGVTTSGNSLSIDFVTQSAQKNVGARLYLMASDTTYQEFTLLGNEFSFDVDVSQLPCGLNGALYFVSMDADGGVSKYPTNTAGAKYGTGYCDSQCPRDLKFINGQANVEGWEPSSNNANTGIGGHGSCCSQMDIWEANSISEALTPHPCTTVGQEICEGDGCGGTYSDNRYGGTCDPDGCDWNPYRLGNTSFYGPGSSFTLDTTKKLTVVTQFETSGAINRYYVQNGVTFQQPNAELGS...
7NYT_2_k12
0
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753
P11970
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SEQLQALLLEEVMNSSTLSQEVSDLVEMIWAEALGHLEHMLGSPNPPSLAKYRALRCKIEHVEQNTEEFLRVRKEVLQNHHSKSPVDVLQIFRVGRVNETTEFLSKLGNVRPLLHGSPVQNIVGILCRGLLLPKVVEDRGVQRTDVGNLGSGIYFSDSLSTSIKYSHPGETDGTRLLLICDVALGKCMDLHEKDFSLTEAPPGYDSVHGVSQTASVTTDFEDDEFVVYKTNQVKMKYIIKFSMPGDQISEQLQALLLEEVMNSSTLSQEVSDLVEMIWAEALGHLEHMLNPPSLAKYRALRCKIEHVEQNTEEFLRVRKE...
8SWY_1_k12
0
-3
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s696
Q9JZ38
[CH3][CH1][NH0][Branch1][C][H][CH1][=CH0][Branch1][O][CH2][NH0][Branch1][Ring1][CH1][=OH0][CH2][CH2][OH0][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][C][H]
CC1NC=C(CN(C=O)CCO)C(N)N1
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GMKFSEECRSAAAEWWEGSFVHPFVQGIGDGTLPIDRFKYYVLQDSYYLTHFAKVQSFGAAYAKDLYTTGRMASHAQGTYEAEMALHREFAELLEISEEERKAFKPSPTAYSFTSHMYRSVLSGNFAEILAALLPCYWLYYEVGEKLLHCDPGHPIYQKWIGTYGGDWFRQQVEEQINRFDELAENSTEEVRAKMKENFVISSYYEYQFWGMAYRKEGWSDSAIKEV
2QCX_1_k12
2
-7
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7LC0_2_k12
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138857401
D9N164
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6H5C_1_k12
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4RMJ_2_k12
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Q02127
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P00959
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AKKILVTCALPYANGSIHLGHMLEHIQADVWVRYQRMRGHEVNFICADDAHGTPIMLKAQQLGITPEQMIGEMSQEHQTDFAGFNISYDNYHSTHSEENRQLSELIYSRLKENGFIKNRTISQLYDPEKGMFLPDRFVKGTCPKCKSPDQYGDNCEVCGATYSPTELIEPKSVVSGATPVMRDSEHFFFDLPSFSEMLQAWTRSGALQEQVANKMQEWFESGLQQWDISRDAPYFGFEIPNAPGKYFYVWLDAPIGYMGSFKNLCDKRGDSVSFDEYWKKDSTAELYHFIGKDIIYFHSLFWPAMLEGSNFRKPSNLFVH...
6SPR_2_k12
0
-2.7
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174
P28523
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
LdPqVkRwLaTpNpGaSqSdSrClSwGhTfViEwVgRqLdEpAvSgWiEaPtAaCdGlApLlWdDdSlRlAvAqEqAqVvCsRvAvLvGpCqGhGgAfEdAdAkSdQkLaAaPpPcAlGaAcPkAyLwLhCaSpGgAnEhWvRvLrCiEdViVdEnHhAdChRhSrDrGgRiRgAiRtVtThCgAqEqNdRkAhLwRdLaVpDfGaGlGdApCqAwGhRfViEwMmLdEhHrGrEdWiGaSfVeCfDqDvTqWfDfLqElDlAqHqVlVvCcRvQlLvGpCqGhWgAfVqQgAwLdPwGfLpHpFgTdPfGdRdGdPaIh...
LPVRLTNGSSSCSGTVEVRLEASWEPACGALWDSRAAEAVCRALGCGGAEAASQLAPPAGAPALLCSGAEWRLCEVVEHACRSDGRRARVTCAENRALRLVDGGGACAGRVEMLEHGEWGSVCDDTWDLEDAHVVCRQLGCGWAVQALPGLHFTPGRGPIHRDQVNCSGAEAYLWDCPGLPGQHYCGHKEDAGVVCSEHQSWRLTGGADRCEGQVEVHFRGVWNTVCDSEWYPSEAKVLCQSLGCGTAVERPKGLPHSLSGRMYYSCNGEELTLSNCSWRFNNSNLCSQSLAARVLCSASRGH
5A2E_1_k12
0
-2.4
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8117
P29274
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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DGAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLADLEDNWETLNDNLKVIEK...
5K2C_5_k12
0
-2.5
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970
P36871
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6S87_2_k12
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176
P12497
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3AVB_1_k12
0
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s467
P00367
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1NQT_1_k12
1
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O33336
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6GGC_2_k12
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Q8BHN3
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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7KB6_4_k12
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4ZN5_1_k12
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7156966
Q16881
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CCCC[C@H](O)[C@H](O)CO
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1LGH_3_k12
0
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445184
P22832
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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1GAH_1_k12
0
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447053
Q9Y251
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5LA7_3_k12
0
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4760
P30656
[OH0][=CH0][C@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
O=C1c2ccccc2C(=O)C1c1ccccc1
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6WV6_1_k12
1
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444205
P00489
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4ZG9_3_k12
2
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22820300
P68370
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5288834
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O66841
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s2
P30566
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2BQZ_1_k12
1
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1103
O55173
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NCCCNCCCCNCCCN
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1RG2_1_k12
0
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5288834
Q5KUI2
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C[C@H](O)CC(C)(C)O
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2W7F_1_k12
0
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s603
B2URB8
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7AXI_5_k12
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s690
Q5R651
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5EXA_2_k12
1
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176
P24941
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6TN6_1_k12
0
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113342
P52732
[CH0][=Branch1][C][=OH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH3]
CCCCC(=O)CC(=O)O
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3STX_1_k12
0
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s175
Q7S860
[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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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MKPTLTVIGAGRMGSALIKAFLQSGYTTTVWNRTKAKSEPLAKLGAHLADTVRDAVKRSDIIVVNVLDYDTSDQLLRQDEVTRELRGKLLVQLTSGSPALAREQETWARQHGIDYLDGAIMATPDFIGQAECALLYSGSAALFEKHRAVLNVLGGATSHVGEDVGHASALDSALLFQMWGTLFGTLQALAISRAEGIPLEKTTAFIKLTEPVTQGAVADVLTRVQQNRLTADAQTLASLEAHNVAFQHLLALCEERNIHRGVADAMYSVIREAVKAGHGKDDFAILTRFLKTVIGAGRMGSALIKAFQSGYTTVWNRKAK...
6TO4_1_k12
1
-10.4
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753
P42196
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5VAA_7_k12
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P29894
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3PXS_1_k12
0
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92209620
Q6GIK1
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5KIX_1_k12
1
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679
Q49729
[OH0][=S@@][Branch1][C][CH3][CH3]
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3SAX_1_k12
0
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s820
P51570
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CCC[C@H]1CC[C@H](OC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O)CC1
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7LZY_1_k12
1
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679
Q8CFN2
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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ATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNP...
7NQO_1_k12
0
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6969855
P24941
[CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][#Branch2][CH2][N@+1][Branch1][C][H][Branch1][C][H][H][=CH1][Ring1][#C]
COc1ccc(C[NH3+])cc1O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y4A_2_k12
2
-5.3
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753
Q9S1E5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
4BU5_1_k12
0
-2.8
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444205
P12821
[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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LDPGLQPGQFSADEAGAQLFAQSYQSSAEQVLFQSVAASWAHDTNITAENARRQEEAALLSQEFAEAWGQKAKELYEPIWQQFTDPQLRRIIGAVRTLGSANLPLAKRQQYNALLSQMSRIYSTAKVCLTATCWSLDPDLTNILASSRSYAMLLFAWEGWHNAAGIPLKPLYEDFTALSNEAYKQDGFTDTGAYWRSWYNSPTFEDDLEHLYQQLEPLYLNLHAFVRRALHRRYGDRYINLRGPIPAHLLGDMWAQSWENIYDMVVPFPDKPNLDVTSTMLQQGWQATHMFRVAEEFFTSLELSPMPPEFWEGSMLEKPA...
4UFB_1_k12
0
-4.5
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8172
Q5JIW4
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
MdKeLeLeVeLeGeTaGaGaTqIqAqSwAdKaTdEpMvGgYdKtAdArLhSfApDvDvIsLcQvLlAlGvIdRdRpEdDdGpAyKhIyEdTyRdDyIdLhNhLdDhSvTvLpIdQaPlEvDvWlVvTvIvGlRvAvVlFvEvAcFlDvEpYdDqGfIyVeIyTeHdGhTqDpTcLqAlYlTsSlSlAlLsSqFvMqIkRaNqPaPfIfPyVyVeLyTeGySwMlLhPyIsTpEdPdNpStDqAsPsRqNqLvRlTlArLvTlFcArRvKvGnFgPdGaIrYwVyAgFaMrDqKfItMaLhGsTqRfVwSdKqVcHdSnLd...
MKLLVLGTGGTIASAKTEMGYKAALSADDILQLAGIRREDGAKIETRDILNLDSTLIQPEDWVTIGRAVFEAFDEYDGIVITHGTDTLAYTSSALSFMIRNPPIPVVLTGSMLPITEPNSDAPRNLRTALTFARKGFPGIYVAFMDKIMLGTRVSKVHSLGLNAFQSINYPDIAYVKGDEVLVRHKPRIGNGEPLFDPELDPNVVHIRLTPGLSPEVLRAVARATDGIVLEGYGAGGIPYRGRNLLEVVSETAREKPVVMTTQALYGGVDLTRYEVGRRALEAGVIPAGDMTKEATLTKLMWALGHTRDLEEIRKIMERN...
5OT0_2_k12
0
-3.5
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753
P00396
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
NdAfGaMfTwGfFkVfIfNaTlRvRdApPpFvDvDdWvRlLlRlElAlLlLlLlAlFqNaFqEqFvIlNcDcTvVpTvGvGnVpMfPdRwIrTwSwYrFgSpGpTdDlLlAaYaRdPaGaTaAdSdGdRvElAcEvLlLcAvPvFcAqAvDvLfPqPpGpTlLrEgGgYdAtLgPdQhGaDdGpTdAlRqNsRpTvNsLnRvRvAsAlQvFsLqEvQvAqGqFwRdIdEdQpGqQaLiLdGhPnDvGrAhPgLdAeLaReFeLeLeReQpGvDpSpDvMvQvTvVsLvEvIsYsTqRvAsLvEsRvLsGrIyArAyQyIy...
NAGMTGFVINTRRAPFDDWRLREALLLAFNFEFINDTVTGGVMPRITSYFSGTDLAYRPGTASGREAELLAPFAADLPPGTLEGYALPQGDGTARNRTNLRRAAQFLEQAGFRIEQGQLLGPDGAPLALRFLLRQGDSDMQTVLEIYTRALERLGIAAQIEKVDNAQYTARVAELDFDLTPFRRDLSLSPGNEQRLYWGSHSAGQPGTRNLMGAASPAIDAMIDRMLAATTEDELTAATRALDRVLTAGRYVIPIWR
3LVU_1_k12
0
-3.3
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177
Q8P9V9
[CH1][=Branch1][C][=OH0][CH3]
CC=O
TdDlAfVpLaEdLfPdApAcTqFqDvLdPwLwSaLkSqGpGgThQtTdTgLnRvAnHlAaGqHaWkLeVkIeYwFeYdPfKdDaSpTdPdGlAvTlTlElGqLlDvFlNqAvLcLvPvElFcDvKvArGvAyKaIyLeGyVeSyRqDdSdVsKvSsHqDnNvFrCcAvKvQsGvFrApFhPiLyVtSnDcGvDvEcApLnCvRvArFvDpVqIfKdEwKdNcMpYpGvKdQtVdLtGtIgEwRtSkTmFfLmLaSgPsEhGgQgVgVrQdAiWdRtKnVdKdVrAvGcHvAsDvAvVvLsAvAvLsKvAvHvAsKd
TDAVLELPAATFDLPLSLSGGTQTTLRAHAGHWLVIYFYPKDSTPGATTEGLDFNALLPEFDKAGAKILGVSRDSVKSHDNFCAKQGFAFPLVSDGDEALCRAFDVIKEKNMYGKQVLGIERSTFLLSPEGQVVQAWRKVKVAGHADAVLAALKAHAK
5IMZ_2_k12
0
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s220
Q49W60
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2Z1M_1_k12
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8117
P58154
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5KEJ_1_k12
0
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s633
P0DTC1
[OH0][=CH0][Branch1][P][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH0][Ring1][#Branch1][CH3][C@H1][CH2][C@H1][Branch1][=Branch1][C@H1][CH2][CH2][Ring1][Ring1][CH2][Ring1][#Branch1]
CC1=CCNC=C1NC(=O)[C@H]1C[C@H](C2CC2)C1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GCA_2_k12
2
-6.2
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146171217
P42212
[CH0][Branch2][Ring1][#Branch1][NH0][Branch2][Ring1][C][CH2][CH0][=CH0][CH1][=CH1][CH1][=CH1][CH0][Ring1][=Branch1][=CH1][CH1][=CH0][Ring1][#Branch2][OH0][H][H][=CH1][CH1][=CH1][CH1][=CH0][Ring2][Ring1][Branch1][CH0][Branch1][P][NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch...
C[C@H](NC(=O)c1ccccc1NCc1c(O)ccc2ccccc12)c1ccccc1
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KPYEKVRIYRMDGSYRSVELKHGNNTTVQQIMEGMRLSQETQQYFTIWICSENLSLQLKPYHKPLQHVRDWPEILAELTNLDPQRETPQLFLRRDVRLPLEVEKQIEDPLAILILFDEARYNLLKGFYTAPDAKLITLASLLLQIVYGNYESKKHKQGFLNEENLKSIVPVTKLKSKAPHWTNRILHEYKNLSTSEGVSKEMHHLQRMFLQNCWEIPTYGAAFFTGQIFTKNHKVIPVYVGVNIKGLHLLNMETKALLISLKYGCFMWQLGDTDTCFQIHSMENKMSFIVHTKQAGLVVKLLMKLNGQLM
6OQ4_1_k12
1
-8.9
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753
Q460N3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCASYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTANLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPD...
3BLJ_1_k12
0
-3.4
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642632
P12497
[CH3][C@H1][CH2][CH2][CH2][CH2][C@@H1][Ring1][=Branch1][OH0][H]
C[C@H]1CCCC[C@@H]1O
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3KF0_3_k12
0
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5288834
Q8ZKR2
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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4XD6_1_k12
0
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2093
P49155
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5AX0_3_k12
1
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439357
P01901
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1KBG_4_k12
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753
Q82PP4
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OCC(O)CO
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6LI7_2_k12
0
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s794
O81395
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CC=C(C)CC=CC(C)CC[C@@H]1C(C)CCCC1(C)C
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8FCZ_4_k12
1
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447462
P95780
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1OC2_1_k12
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8117
O00214
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7ZSQ_5_k12
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6503
161640
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NC(CO)(CO)CO
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4NEZ_1_k12
0
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s752
P23458
[CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH0][Ring1][Branch2][NH0][Branch1][C][H][C@@H1][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][CH0][Ring2][Ring1][Ring2][=OH0]
COc1ccc([C@@H]2Nc3ccc(OC)cc3C2=O)cc1
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4XDH_1_k12
1
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s332
Q13526
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NC1=C2NCN([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQ
3DAT_1_k12
1
-10.3
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753
Q9ZV06
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AMEGTLTATVRLATPADAPSIAKLIRELADFEELSHACVVTEEKLHSSLWKLPPFQGPTVLMLEVCQQVFEPIVRSVVLKNPIDDSAREGFRSPSTGTHTTVGFVLFFPNYSTFLAKGGYYIEDLYVRKPYRGTGLGTILLKSVVQQAKKLRAGRVEWCVLDWNVNAIKFYEGLGAKVMPEWRICRLTGEALEACALAMEGTLTATVRLATPADAPSIAKLIRELADFEELSHACVVTEEKLHSSLWKLPPFQGPTVLMLEVCQQVFEPIVRSVVLKNPIDDSAREGFRSPSTGTHTTVGFVLFFPNYSTFLAKGGYYIE...
7ZHC_1_k12
0
-3.8
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s196
P0C0Y9
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
MdRaEaIaVaHeIeQaAkGdQqCqGsNlQvIlGvAlKlFlWvEvVqIlScDvElHlGqIhDaPlTqGqSaYrHpGdDdSdDpLqQsLvEpRrIlNrVhYaYwNdEqAdTpGdNrKgYtVaPgRsAyIaLyVeDfLqEdPcGvTsMlDvSvVlRcSpGdPrFsGnQnIrFyRdPpDlNrFdVfFyGhQhSdGgAqGqNqNfWlAlKcGqHaYpTnEsGlAvEvLrVvDvSsVnLvDvVsVvRvKvEsSvEvSvCdDpCdLyQqGyFyQeLtTeHaSeLqGrGgGhTnGrSqGnMnGvTlLnLnIlSvKvIvRcEvEvYcPv...
MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYSIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDSKNMMAACDPRHGRYLTVATIFRGR...
4F6R_1_k12
1
-10.8
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s12
P0DTC1
[OH0][CH2][CH2][C@][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][Branch2][Ring1][=N][CH0][Branch2][Ring1][Branch2][NH0][Branch1][C][H][CH0][=CH0][CH0][=Branch1][=Branch2][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2][=OH0][CH0][=CH0][Ring2][Ring1][=Branch2][CH1][=CH1][CH0][Bra...
NC[C@]1(C(=O)NC2=c3ccccc3=CNC2)CCOc2ccc(Cl)cc21
SdGaFdRdKqMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDcMqLaNpPpNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQgAdGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGnStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GH1_2_k12
1
-7.7
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121947
Q9R4E4
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O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1
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SSRPATARKSSGLSGTVRIPGDKSISHRSFMFGGLASGETRITGLLEGEDVINTGKAMQAMGARIRKEGDTWIIDGVGNGGLLAPEAPLDFGNAGTGCRLTMGLVGVYDFDSTFIGDASLTKRPMGRVLNPLREMGVQVKSEDGDRLPVTLRGPKTPTPITYRVPMASAQVKSAVLLAGLNTPGITTVIEPIMTRDHTEKMLQGFGANLTVETDADGVRTIRLEGRGKLTGQVIDVPGDPSSTAFPLVAALLVPGSDVTILNVLMNPTRTGLILTLQEMGADIEVINPRLAGGEDVADLRVRSSTLKGVTVPEDRAPSMI...
2GGD_1_k12
1
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264
602434
[OH0][=CH0][Branch1][Ring1][OH0][H][CH2][CH2][CH3]
CCCC(=O)O
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EDPPACGSIVPRREWRALASECRERLTRPVRYVVVSHTAGSHCDTPASCAQQAQNVQSYHVRNLGWCDVGYNFLIGEDGLVYEGRGWNIKGAHAGPTWNPISIGISFMGNYMNRVPPPRALRAAQNLLACGVALGALRSNYEVKGHRDVQPTLSPGDRLYEIIQTWSHYRAEDPPACGSIVPRREWRALASECRERLTRPVRYVVVSHTAGSHCDTPASCAQQAQNVQSYHVRNLGWCDVGYNFLIGEDGLVYEGRGWNIKGAHAGPTWNPISIGISFMGNYMNRVPPPRALRAAQNLLACGVALGALRSNYEVKGHRDV...
3UMQ_1_k12
0
-3.5
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5281
Q6J4G7
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s694
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3BA8_1_k12
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3FRS_1_k12
0
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643330
P0DTC1
[CH0][Branch1][S][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][C][FH0][=CH1][Ring2][Ring1][C]
N[C@@H](Cc1ccc(O)c(F)c1)C(=O)O
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6Q1B_2_k12
1
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524001
P14735
[CH2][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
CCCCCCCCOCCOCCOCCOC
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GQGFLEDAKASLTARNFHLHRNFVGGKAEEWTQSFILDARSGFTQGSVGFGLDVLGLYSLKLDGGADDFGRLAVAGKLRVSNSELKIGEWMPVLPILRSDDGRSLPQTFRGGQLSANEIAGLTLYAGQFRGNSPRNDASMQDMSLFGRPAATSDRFDFAGGEYRFNGERSLLGLWNAELKDIYRQQYLQLQHSQPLGDWLLGANLGGFRGRDAGSARAGKLDNRTVSALFSARYGLHTLYLGLQKVSGDDGWMRVNGTSGGTLANDSYNASYDNPGERSWQLRYDFDFVGLGLPGLTFMTRYLHGDHVRLAGVTDDGSEW...
3SZD_1_k12
0
-4.5
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679
P07207
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5ACK_2_k12
0
-2.8
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679
P9WPX7
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5AMK_2_k12
0
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174
Q9JHD2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5MLJ_2_k12
0
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71082
P79800
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCC[C@@H](N)C(=O)O
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RTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLN
3THJ_1_k12
0
-2.9
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s737
P04058
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COC1=CC2=CC(NC(=O)[C@@H]3CCC[C@H](NCc4ccccc4)C3)=C(O)OC2C=C1OC
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SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGV...
6TT0_2_k12
1
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444205
Q56H28
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2XMD_1_k12
0
-4.4
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s417
O28020
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1MK1_1_k12
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s59
Q6NSR8
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5JR3_1_k12
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90655273
Q5R6G2
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OS(O)(O)CCN1CCOCC1
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3N9J_2_k12
0
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753
P37231
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5E2L_1_k12
0
-3.4
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s163
P03372
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2ZXH_1_k12
1
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8172
P74102
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6OZS_2_k12
0
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Q12718
[OH0][=S@@][Branch1][C][CH3][CH3]
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5S7X_3_k12
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3776
Q92974
[CH3][C@H1][Branch1][C][CH3][OH0][H]
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7B60_3_k12
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137348838
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5Q0Z_1_k12
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753
P0DOX7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5C9P_1_k12
0
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s53
P09546
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4KZO_1_k12
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24856350
O57693
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O=C(NC(=O)c1ccc(O)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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2QN7_3_k12
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