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
174
Q8FYS6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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AETNEITIGITVTTTGPAAALGIPERNALEFVAKEIGGHPLKVIVLDDGGDPTAATTNARRFVTESKADVIMGSSVTPPTVAVSNVANEAQVPHIALAPLPITPERAKWSVAMPQPIPIMGKVLYEHMKKNNIKTVGYIGYSDSYGDLWFNDLKKQGEAMGLKIVAEERFARPDTSVAGQVLKLVAANPDAILVGASGTAAALPQTSLRERGYKGLIYQTHGAASMDFIRIAGKSAEGVLMASGPVMDPEGQDDSALTKKPGLELNTAYEAKYGPNSRSQFAAHSFDAFKVLERVVPVALKTAKPGTQEFREAIRKALVS...
3TX6_3_k12
0
-2.3
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753
P16442
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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FMVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAYKRWQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPGFYGSSREAFTYERRPQSQAYIPKDEGDFYYGGAFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRNP
5M7B_1_k12
0
-3.8
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1567
O43353
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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9CYR_1_k12
0
-2.3
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176
Q7NDN8
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4HFC_1_k12
0
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6386
P19582
[C@][Branch1][C][CH3][Branch1][C][CH3][Branch1][C][CH3][OH0][H]
CC(C)(C)O
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4MU8_1_k12
0
-2.7
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3283
P80311
[OH0][Branch1][Ring1][CH2][CH3][CH2][CH3]
CCOCC
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4FRV_2_k12
0
-2.4
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90655273
O58456
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2EGB_3_k12
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444205
P01857
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3WJL_2_k12
0
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Q9FSG7
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3ZS3_1_k12
0
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177
P30613
[CH1][=Branch1][C][=OH0][CH3]
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2HPY_5_k12
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906392
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4HZN_1_k12
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s697
P00175
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7EIR_1_k12
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s111
O14965
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8B4Q_1_k12
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753
P51159
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7OPR_1_k12
0
-3.9
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s401
Q9Y6E0
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CC1=CC=CC(c2ccc(-c3cc4c(n(CCCCN)c3=O)NC(NCCCN3CCCC3=O)NC4)c(Cl)c2)N1
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STNLKADPEELFTKLEKIGKSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVATPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDAHHHHHH
8QLT_1_k12
1
-10
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s687
P01008
[CH2][C@H1][Branch1][N][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring2][Ring1][Branch1]
O=C(O)[C@@H]1OC[C@H](OS(O)(O)O)[C@@H](O)[C@@H]1O
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3EVJ_6_k12
0
-4.1
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753
P48281
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GEIEFIESSKDAGFPVINTPSKTKLEPSVFHQVFEGNKEPAVLRSGDPRLKANFEEAIFSKYIGNVNTHVDEYMLEAVDHYAGQLATLDISTEPMKLEDAVYGTEGLEALDLTTSAGYPYVALGIKKRDILSKKTKDLTKLKECMDKYGLNLPMVTYVKDELRSIEKVAKGKSRLIEASSLNDSVAMRQTFGNLYKTFHLNPGVVTGSAVGCDPDLFWSKIPVMLDGHLIALDYSGYDASLSPVWFACLKMILEKLGYTHKETNYIDYLCNSHHLYRDKHYFVRGGMPSGCSGTSIFNSMINNIIIRTLMLKVYKGIDLD...
4WFY_1_k12
0
-2.9
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11146
P00396
[C@H1][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=O...
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
MdFvIcNcRpWqLvFqSwTlNfHlKlDsIqGlTvLlYlLqLvFqGqAlWvAlGvMvVvGlTlAvLlSvLlLvIlRlAvElLlGlQfPfGdTgLdLpGvDdDlQlIvYnNlVqVsVqTqAvHsAvFvVsMcIqFlFrMhVqMlPsInMlIcGrGhFcGvNsWlLaVpPcLlMqIqGfAfPqDgMwApFrPsRrMlNnNsMlSlFvWvLlLqPvPvSlFvLvLlLlLvAvSlSvMvVpEdApGhAdGsTqGhWnTlVcYfPpPpLcAvGaNcLpAvHdAnGdAcSnVsDvLsTnIlFvSsLlHvLsAsGlVvSsSlIlLsGs...
MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
5W97_2_k12
2
-6.7
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s625
P03367
[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][=CH1...
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)NCN[C@H]54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
RdQdPaPdEqEeVfDaVeLeVeVeGaAqGaFpSqGrLqYvAlLqYlRvLlRvEvLlGvRgSgVyHaVyIeEeTqAaGpDdVhGhGaVqWlYrWfNqRpYfPaGqAaRkDdDqIqEfSpIlEqYlCdYaSdFpSdElEvVlLlQqEpWdNdWdTwEkRrYiAgShQsPvEvIvLvRvYsIsNvFvVvAcDvKvFrDvLpRcSvGrIyTdFyHnTkTaVwTaAaAwAeFaDdEpAvTvNcTwWiTwViDdTiNpHvGgDrRtIhRiAyRlYfLyIeMyApScGaQfLfShVaPdQdLdPdNdFfPaGcLpKvDlFaAqGfNa...
RQPPEEVDVLVVGAGFSGLYALYRLRELGRSVHVIETAGDVGGVWYWNRYPGARDDIESIEYCYSFSEEVLQEWNWTERYASQPEILRYINFVADKFDLRSGITFHTTVTAAAFDEATNTWTVDTNHGDRIRARYLIMASGQLSVPQLPNFPGLKDFAGNLYHTGNWPHEPVDFSGQRVGVIGTGSSGIQVSPQIAKQAAELFVFQRTPHFAVPARNAPLDPEFLADLKKRYAEFREESRNTPGGTHRYQGPKSALEVSDEELVETLERYWQEGGPDILAAYRDILRDRDANERVAEFIRNKIRNTVRDPEVAERLVPKG...
4D04_3_k12
1
-11
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679
A8PDE3
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7XXT_2_k12
0
-2.4
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64960
P04585
[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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SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTGATVRAACDWAGIKQESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGGYSAGERIVDIIATDISPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTGATVRAACDWAGIKQEDGSMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGGIGGYSAGERIVDIIATDI
3AO5_3_k12
0
-4.9
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s655
P36639
[C@@H1][Branch2][Ring2][Ring2][CH1][NH0][Branch1][C][H][CH1][=CH1][CH0][Branch2][Ring1][Branch1][CH0][=CH1][CH1][=CH0][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][H][CH1][=CH1][Ring1][N][=CH1][Ring2][Ring1][Ring1][Branch2][Ring2][=Branch1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1]...
COC(=O)Nc1ccc(C2=CC([C@@H](Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3N3CNNN3)NC=C2)cc1
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQA
5EXN_2_k12
1
-10.8
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174
Q8N1Q1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYDPSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADDHGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGEPNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPPLLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLKGRKVRASFH
5E2N_1_k12
0
-2.2
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s730
P43912
[C@@H1][Branch2][Ring1][N][NH0][Branch2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][OH0][NH0][Ring1][=Branch2][H][H][CH2][C@@H1][Ring1][P][CH0][=CH1][CH1][=CH0][Branch1][=N][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1...
NC1=C(C(=O)N[C@@H]2C[C@@H]2c2ccc(S(N)(=O)=O)cc2)NON1
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4YQL_1_k12
1
-8.4
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174
Q9R1E6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3NKN_2_k12
0
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4369116
P02549
[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
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5UO5_2_k12
1
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s691
Q8LFA9
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NC1=C2NCN([C@@H]3O[C@@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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7CV8_1_k12
1
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166625100
P51449
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8FB1_2_k12
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445184
Q775J3
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4XI5_1_k12
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Q9L4P2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
CdTkSkIkLwVaGaKqKqAqSaIpDfGsSwTtLkIiSkRdNqDpDfGdHdEdAlLeDfPaQkRfFkVwVkVdNqPlEvDnQaPdRqDwYdTaSfVqIqSqKrVaNtVdKgLaPdDsDqPfQfRiYwTiSfIiPfNtSqIdLqTnNrGaItWlPrAqAwGiIaNtSpSlNrVkAiMkSgAdTwEaTfIaTfTwNdSdRlVqQcGvLvDaPnFaVdEsNnGaLdGhEsErDpLlVcTsVrVqLrPrYpVdKnSaAqRvEsGsVvKvRvLvGlSvLrLlEqEvYgGwThYhEgPwNtGwImSwFmAhDhNrEhEwViWkWiLk...
CTSILVGKKASIDGSTLISRNDDGHEALDPQRFVVVNPEDQPRDYTSVISKVNVKLPDDPQRYTSIPNSILTNGIWPAAGINSSNVAMSATETITTNSRVQGLDPFVENGLGEEDLVTVVLPYVKSAREGVKRLGSLLEEYGTYEPNGISFADNEEVWWLETIGGHHWAAVRIPDDAYVVAPNRMNIDQFDFDSDDTLCSSDLKDLIDNNNLNPDFENYNLRHIFGSASIKDTVYNNPRTWYGQKFFSPDDTADDPMEQDLPFICHANRKISVEDVKFVLSSHFENTKYDVYGSGSQSDKTLFRPIGINRNHNVHILQIR...
5IAU_1_k12
0
-2.7
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12374
P82953
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][OH0][H]
OCCCCCCO
NdGcAqIdKkVdGdAwWdGfGfNpGdGaSaAkFdDwMpGgPfAaYpRfIfIfSkVwKkIwFaSaGdDqVaVtDqAwViDwVtTwFgTdYdYpGnKdTtEdTiRdHiFfGaGaSpGhGhTdPiHdEmIdVgLaQdEvGvEkYfLwVqGkMkKkGfEfFwGdNdYdHpGhVaViVfVtGqKwLiGwFtSaTiNpKvKgStYgGdPrFgGhNnTdGhGhThPiFdSiLgPgIrApAdGwKgIfSgGtFkFiGaRgGhGdDrFgIhDrAtIiGiVtYgLtEdPd
NGAIKVGAWGGNGGSAFDMGPAYRIISVKIFSGDVVDAVDVTFTYYGKTETRHFGGSGGTPHEIVLQEGEYLVGMKGEFGNYHGVVVVGKLGFSTNKKSYGPFGNTGGTPFSLPIAAGKISGFFGRGGDFIDAIGVYLEP
1X1V_2_k12
0
-4
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444205
P24941
[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
VdWwKdDfAdDdTdTdLwFaCkAeSfDdAaKdApHpEdTqEaVlHqNsVvWlAcTvHvArChVdPhTdDdPpNdPwQdEkIfHwLdEaNpVdTkEdNwFfNaMlWvKpNfNcMvVlEvQvMvQvEvDsVvIlSvLsWcDcQvSaLqQdPfCcVwKdLdTfGdGnSdViIdKgQdAdCgPdKqIhSqFyDdPwIgPfImHkYiCfTdPdApGqYkVwIkLkKfCaNdDdKlNaFdNqGlTgGdPmCgKrNtViSmSiVgQgCiTaHtGtIdKtPlVwVdSkTfQfLfLqLwNfGaSdLaArEcEdEqIwIhIwRhSwEpNd...
VWKDADTTLFCASDAKAHETEVHNVWATHACVPTDPNPQEIHLENVTENFNMWKNNMVEQMQEDVISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIHYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNDIRKAYCEINGTKWNKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHHFNCRGEFFYCNTTQLFNNTCIGKGCNGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILLTRDGGANNTSNETFRP...
4OLW_1_k12
0
-4.3
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s1070
P00807
[C@@H1][Branch1][#Branch1][NH0][Branch1][C][H][OH0][H][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][NH0][Ring2][Ring1][Ring1][H]
OC[C@H]1N[C@H](NO)[C@H](O)[C@@H](O)[C@@H]1O
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1E72_7_k12
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7NG1_2_k12
0
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s428
P02766
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3UMV_3_k12
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44389529
Q5KUI2
[NH0][Branch1][S][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH0][=CH0][Branch1][P][OH0][CH2][CH2][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH1][=CH0][Ring2][Ring1][=C][Ring2][Ring1][C]
O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccccc3)cccc21
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IIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNK...
7AWG_4_k12
1
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s275
A6T6Z0
[C@@H1][Branch2][Ring1][S][CH2][OH0][S@][Branch2][Ring1][Ring2][NH0][Branch1][S][CH0][=Branch1][C][=OH0][C@H1][Branch1][Ring2][CH2][OH0][H][NH0][Branch1][C][H][H][H][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][C@H1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branc...
NC1=C2NCN([C@@H]3O[C@@H](COS(O)(O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]3O)[C@H]2NCN1
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MLDPNLLRTEPDAVAEKLARRGFKLDVDKLRALEERRKVLQVQTENLQAERNSRSKSIGQAKARDIEPLRLEVNKLGEQLDAAKSELETLLAEIRDIALAIPNIPHDDVPVGRDENDNVEVSRWGTPRQFDFEVRDHVTLGEMHGGLDFAAAVKLTGSRFVVMKGQLARLHRALAQFMLDLHTEQHGYSENYVPYLVNQDTLYGTGQLPKFAGDLFHTRPLEEEADSSNYALIPTAEVPLTNLVRDEIIDEDDLPIKMTAHTPCFRSEAGSYGRDTRGLIRMHQFDKVEMVQIVRPEDSMAALEEMTGHAEKVLQLLGLP...
6H9X_2_k12
1
-9.7
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445184
Q30W70
[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
AdVqCaPpDvGgTdRdVaSdHdApAvClCnAlFvIqPvLvAlQvDcLlQcEvTaIfFnQvNlEfClGaEdDlAlHlElVlIlRvLvTlFqHvDqAaIqAqIaSfRqSvQvGdPqKqAqGhGqGgAlDaGlSlMcLlLvFvPvTpVpEvPcNpFdSvAqNnNpGpIsDnDqSnVsNqNvLcInPvFvMcQvKvHsNvTvIaSaAsAsDlLsVsQlFlAsGnAqVqAsLqSlNsCaPaGlAaPdRnLaEwFrLwAgGdRrPdNrKdTgIhAhAhVhDpGdLlIhPdEhPlQlDdSaVpTvKsIvLqQvRsFvEcDrAqGfGn...
AVCPDGTRVSHAACCAFIPLAQDLQETIFQNECGEDAHEVIRLTFHDAIAISRSQGPKAGGGADGSMLLFPTVEPNFSANNGIDDSVNNLIPFMQKHNTISAADLVQFAGAVALSNCPGAPRLEFLAGRPNKTIAAVDGLIPEPQDSVTKILQRFEDAGGFTPFEVVSLLASHSVARADKVDQTIDAAPFDSTPFTFDTQVFLEVLLKGVGFPGSANNTGEVASPLPLGSGSDTGEMRLQSDFALAHDPRTACIWQGFVNEQAFMAASFRAAMSKLAVLGHNRNSLIDCSDVVPVPKPATGQPAMFPASTGPQDLELSCP...
1YZR_2_k12
0
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60150352
P07359
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3V49_1_k12
1
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9305
Q9DCX8
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N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
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3GH8_1_k12
2
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679
P07711
[OH0][=S@][Branch1][C][CH3][CH3]
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5AP6_3_k12
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P0DOX5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3O9X_1_k12
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753
Q00511
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7K05_1_k12
0
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444205
A0A1R3RM75
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7BEO_3_k12
0
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156600252
P06276
[OH0][Branch2][Ring1][#C][CH2][CH2][NH0][Branch1][C][H][CH2][C@@H1][CH2][CH2][CH2][NH0][Branch1][=C][CH0][=Branch1][C][=OH0][OH0][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][Ring1][=N][CH0][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][NH0][Ring1][Branch1][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=...
CC(C)(C)OC(=O)N1CCC[C@@H](CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)C1
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7AWH_3_k12
1
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145997919
P03372
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C[C@@H]1CCCN1CCOc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1
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7UJM_1_k12
1
-12.2
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s644
P08482
[OH0][Branch2][Ring1][#C][CH0][=CH0][Branch1][Ring1][CH2][CH3][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Ring1][=N][NH0][Branch1][C][H][H][CH2][CH2][CH2][OH0][CH0][=CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][N]
CCC1=C(OCCCOc2ccccc2CCC(=O)O)C(N)NC(N)N1
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SVGLIWAQSTSGVIGRDGGIPWRLPEDLAHFKRLTMGHTVVMGRRTWDSLPAAHRPLPGRRNVVVTRQTGLVAHGAQVVGSLEQALSPAEPDAETWVIGGAQIYALALPLANRCEVTEVDVDLPPEDEDALAPVLDQTWAGTSGEWLVSRSGLRYRMHSYRRL
6UWW_2_k12
1
-8.6
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8172
P00525
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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MTFVALYDYESRGETDLSFKKGERLQIVNNTEGDWWLAHSLTTGRTGYIPSNYVAPS
4RTU_2_k12
0
-1.8
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137348532
Q99436
[NH0][Branch2][Ring1][=N][CH0][=Branch1][C][=OH0][C@@H1][Branch2][Ring1][C][NH0][Branch1][=C][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH3][H][CH2][OH0][H][Branch1][C][H][C@@H1][Branch1][#Branch1][CH2][C@@H1][Branch1][C][CH3][CH3][C@@H1][Branch1][Ring1][OH0][H][C@@][Branch1][C][CH3][Branch1][R...
CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@](C)(O)CO
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TTIAGVVYKDGIVLGADTRATEGMVVADKNCSKIHFISPNIYCCGAGTAADTDMTTQLISSNLELHSLSTGRLPRVVTANRMLKQMLFRYQGYIGAALVLGGVDVTGPHLYSIYPHGSTDKLPYVTMGSGSLAAMAVFEDKFRPDMEEEEAKNLVSEAIAAGIFNDLGSGSNIDLCVISKNKLDFLRPYTVPNKKGTRLGRYRCEKGTTAVLTEKITPLETTIMAVQFDGGVVLGADSRTTTGSYIANRVTDKLTPIHDRIFCCRSGSAADTQAVADAVTYQLGFHSIELNEPPLVHTAASLFKEMCYRYREDLMAGIII...
5LF1_2_k12
1
-7.3
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444279
Q68T42
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8117
P02879
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90655273
O15382
[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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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
5SBC_3_k12
0
-4.9
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92974145
P23526
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Cc1cn([C@H]2C[C@H](O)[C@H](CO[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
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MKILFVAAGSPATVFALAPLATAARNAGHDVFMGAVEDMVPYIASAGIPAVATTDLPIRHFITMDREGNPVRMPETPEEELDFAGHWFGRMAAGSMDALREVTANWRPDLVVGGSMSFAAALIAAELGVPYVRQAWDTGDAWRTDPAASDELRPELRALGLDRLPDPALFVDICPPSLRPADAPPAQMMRWVPANGQRRLEPWMYTKGNRPRILVTSGALDAEVVIATLDEVAEELRTELPGVRAGWVPLDVVVPTCDVVVHHAGGVTALTAMNAGVPQLIVPQGGNFVEAGLRISDFGAAITVDENTPEAVEKACGELI...
4RII_1_k12
1
-8.9
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174
P16893
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3WCZ_2_k12
0
-2.8
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s17
P23385
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OCCN1CCN(CCS(O)(O)O)CC1
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1EWK_1_k12
2
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s1049
O32164
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VTLCSPTEDDWPGMFLLAAASFTDFIGPESATAWRTLVPTDGAVVVRDGSEVVGMALYMDLRLTVPGEVVLPTAGLSFVAVAPTHRRRGLLRAMCAELHRRIADSGYPVAALHASEGGIYGRFGYGPATTLHELTVDRRFARFHADAPGGGLGGSSVRLVRPTEHRGEFEAIYERWRQQVPGGLLRPQVLWDELLAEAKAAPGGDRESFALLHPDGYALYRVDRTDLKLARVSELRAVTADAHCALWRALIGLDSMERISIITHPQDPLPHLLTDTRLARTTWRQDGLWLRIMNVPAALEARGYAHEVGEFSTVLEVSDG...
4JD6_1_k12
1
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222656
P0AC41
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O=C(O)C[C@H](O)C(=O)O
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2WDV_2_k12
2
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3O4V_3_k12
0
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52326918
P08473
[OH0][=CH0][C@H1][Branch1][=Branch1][NH0][Branch1][C][CH3][H][CH2][CH2][NH0][Ring1][Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][FH0]
CN[C@@H]1CCN(c2ccccc2F)C1=O
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PTHLSVDTKFKTEGLCVDIPGIPKDMTYRRLISMMGFKMNYQVNGYPNMFITREEAIRHVRAWIGFDVEGCHGTNLPLQLGFSTGVNLVAVPTPLMYKGLPWNVVRIKIVQMLSDTLKNLSDRVVFVLWAHGFELTSMKYFVKIGPERTCCLCDRRATCFSTASDTYACWHHSIGFDYVYNPFMIDVQQWGFTGNLQSNHDLYCQVHGNAHVASCDAIMTRCLAVHECFVKRVDWTIEYPIIGDELKINAACRKVQHMVVKAALLADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCSDKAYKIEELFYSYHSDKFTD...
5SL7_1_k12
2
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174
P02945
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4X7E_1_k12
0
-2.8
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176
P0C024
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5QH2_2_k12
0
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174
P35270
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4UUU_1_k12
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s739
P42556
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4CL8_3_k12
1
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447053
Q07820
[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
EdIfTdCfQdEwNaLpPpFgTdClGlNpTlDvAvLfNfSpSvSlFdSdSvDlFfIfFeGaVaAeSdSeAdYfQwIaEaGaTcIpGqRfGaLaNfIlWqDvGvFlTlHvRlYpPqNlKlSqGaPvDvHsGfNgGsDhTcTwClDnScFlSvYqWvQvKqDlIlDvVlLcDlElLlNvAgTqGeYyReFySeIqAqWlSrRnIfIvPvRqGlKaRpSvRvGdVtNrEvKvGsIlDvYsYvHvGvLsIlSvGsLcIvKvKsGnIhTaPyFaVyTeLhFdHeWpDgLhPrQvTnLcQcDvEvYpEnGaFlLlDdPlQvInIqDv...
EITCQENLPFTCGNTDALNSSSFSSDFIFGVASSAYQIEGTIGRGLNIWDGFTHRYPNKSGPDHGNGDTTCDSFSYWQKDIDVLDELNATGYRFSIAWSRIIPRGKRSRGVNEKGIDYYHGLISGLIKKGITPFVTLFHWDLPQTLQDEYEGFLDPQIIDDFKDYADLCFEEFGDSVKYWLTINQLYSVPTRGYGSALDAPGRCSPTVDPSCYAGNSSTEPYIVAHHQLLAHAKVVDLYRKNYTHQGGKIGPTMITRWFLPYNDTDRHSIAATERMKEFFLGWFMGPLTNGTYPQIMIDTVGERLPSFSPEESNLVKGSY...
1E73_6_k12
0
-4
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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IRQELELSVKKELEKILTTASSHEFEHTKKDLDGFRKLFHRFLQEKGPSVDWGKIQRPPEDSIQPYEKIKARGLPDNISSVLNKLVVVKLNGGLGTSMGCKGPKSLIGVRNENTFLDLTVQQIEHLNKTYNTDVPLVLMNSFNTDEDTKKILQKYNHCRVKIYTFNQSRYPRINKESLLPVAKDVSYSGENTEAWYPPGHGDIYASFYNSGLLDTFIGEGKEYIFVSNIDNLGATVDLYILNHLMNPPNGKRCEFVMEVTNKTRADVKGGTLTQYEGKLRLVEIAQVPKAHVDEFKSVSKFKIFNTNNLWISLAAVKRLQ...
4R7P_1_k12
0
-2.4
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51371086
P06276
[NH0][Branch2][Ring2][=N][CH0][=Branch1][C][=OH0][C@@H1][Branch2][Ring1][#C][NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][CH2][C@H1][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH0][Ring1][Branch2][CH0][=Branch1][C][=OH0][CH2][Ring1][N][H][C@@H1][Branch1][C][CH3][OH0][H][Branch1][C][H][C@H1][Branch2...
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3MG6_2_k12
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174
P25767
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8Q5V_2_k12
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753
Q9H8M2
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2EWC_1_k12
0
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s668
B9L1A9
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CC1Nc2ccccc2N1Cc1ccc2c(c1)NC(CNc1ccc(C(N)=[NH2+])cc1)N2C
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IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTR
1G2M_1_k12
1
-11.4
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s726
P22102
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CS[C@@H](CCCC1=C(N)NC(N)NC1=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
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ARVAVLISGTGSNLQALIDSTREPNSSAQIDIVISNKAAVAGLDKAERAGIPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILSGPFVQKWNGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIILQEAVPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWVKEEHH
4EW2_1_k12
1
-7.2
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753
P0DMV3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4BAZ_1_k12
0
-2.4
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4YD3_4_k12
0
-2.9
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62551
Q60187
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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IAGPLIFVEKTEPVGYNEIVNIKMGDGTVRRGQVLDSSADIVVVQVFEGVIFTGETLKLPASVDLLGRILSGSGEPRDGGPRIVPDQLLDINGAAMNPYARLPPKDFIQTGISTIDGTNTLVRGQKLPIFSASGLPHAEIALQIARQASVPGSESAFAVVFAAMGITNEEAQYFMSDFEKTGALERAVVFLNLADDPAVERIVTPRMALTAAEYLAYEHGMHVLVILTDITNYAEALRQMGYPGYMYTDLATLYERAGIVKGAKGSVTQIPILSMPGDDITHPIPDLSGYITEGQIVVARELHRKGIYPPINVLPSLSRL...
3TIV_3_k12
0
-2.9
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174
P81461
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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QQFRIDSESIRDKLNTLLPSQSLSGSTTIIPVVDLTETAEGGAQREDLQKAFTLINTIDFDVENTTTTIANTPGFYKVVGNLSSRDEASGAIAVIEVTDGITTKILANNRIVSPDGTTAVQSVPVPFDLMVKLVAGDTLQARSNNAEVRVQGIARQIADVSGNLINP
4DMI_1_k12
0
-2.1
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174
P39900
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdGfPdVaWdRpKdHqYeIfTeYeReIeNpNdYdTfPpDlMdNdRpEvDlVvDvYvAlIlRvKvAlFvQvVqWlSvNvVlTfPsLhKdFySyKyIdNhTdGdMaAgDqIeLyVeVeFeAdRaGaAcHdGpDdDpHdAhFdDdGaKeGdGdIdLqAkHaAaFaGaPgGdSpGdIrGqGlDyAiHyFgDyEsDsEwFrWeTdTcHdSdGpGtTaNdLpFsLlTvAsVnHqErInGlHrSsLrGpLdGaHaSdSpDdPpKlAaVsMrFhPpTdYdKdYdVdDdIvNvTpFdRhLgSdAvDvDsIsRvGrIsQhSvLrYgGd
MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG
4EFS_5_k12
0
-2.5
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753
B7LVH8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdApTdSfRqIwKaKkFaSwIfYwRwWdDdPpDpKpPpGpDtKdPiRdMtQdTmYdEiVdDtLvNvKpCfGdPfMfVqLvDsAvLvIvKcIcKcNvEpLpDnSvTpLqTdFaRdRdSdCdRlEqGpIqCqGlSgCqAwMwNaIkAqGnGaNtTeLrArCsTpKhKgIdDpPsDpLrSvKdThTiKyItYaPaLlPaHlMfYdVaVpKtDgLnVrPgDdLcSvNlFlYvAvQlYlKvSvIlEpPlYdLaKdKdKpDpEcSvKpQpGpKdEdQdYdLdQdSdIpEvDlRvQvKvLlDpGlLqYpEsCdInLsCnAcCrClSq...
AATSRIKKFSIYRWDPDKPGDKPRMQTYEVDLNKCGPMVLDALIKIKNELDSTLTFRRSCREGICGSCAMNIAGGNTLACTKKIDPDLSKTTKIYPLPHMYVVKDLVPDLSNFYAQYKSIEPYLKKKDESKQGKEQYLQSIEDRQKLDGLYECILCACCSTSCPSYWWNGDKYLGPAVLMQAYRWMIDSRDDYTEERLAQLQDPFSLYRCHTIMNCTRTCPKGLNPGKAIAEIKKMMATYKE
1YQ4_6_k12
0
-2.3
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702
P80412
[CH2][Branch1][C][CH3][OH0][H]
CCO
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SATSLTFQLAYLVKKIDFDYTPNWGRGTPSSYIDNLTFPKVLTDKKYSYRVVVNGSDLGVESNFAVTPSGGQTINFLQYNKGYGVADTKTIQVFVVIPDTGNSEEYIIAEWKKTSATSLTFQLAYLVKKIDFDYTPNWGRGTPSSYIDNLTFPKVLTDKKYSYRVVVNGSDLGVESNFAVTPSGGQTINFLQYNKGYGVADTKTIQVFVVIPDTGNSEEYIIAEWK
1OSY_1_k12
0
-1.6
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753
Q9KSX0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LNLDSIIGRLLEVQGSRPGKNVQLTENEIRGLCLKSREIFLSQPILLELEAPLKICGDIHGQYYDLLRLFEYGGFPPESNYLFLGDYVDRGKQSLETICLLLAYKIKYPENFFLLRGNHECASINRIYGFYDECKRRYNIKLWKTFTDCFNCLPIAAIVDEKIFCCHGGLSPDLQSMEQIRRIMRPTDVPDQGLLCDLLWSDPDKDVQGWGENDRGVSFTFGAEVVAKFLHKHDLDLICRAHQVVEDGYEFFAKRQLVTLFSAPNYCGEFDNAGAMMSVDETLMCSFQILKPADLNLDSIIGRLLEVQGSRPGKNVQLTE...
3HVQ_1_k12
0
-3.2
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMqLqNpPhNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQgArGvNpVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCfAtMqRfPpNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYaDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7P51_1_k12
0
-2.1
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s501
P12319
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O[C@H]1C[C@H](O)[C@@H](COP(O)O)O1
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5CL6_2_k12
0
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753
P35968
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4FUQ_1_k12
0
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753
P29475
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6NG4_1_k12
0
-3.3
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753
Q289M7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8SJ9_4_k12
0
-3.2
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70678410
Q9U419
[CH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][Branch2][=CH0][Branch1][=N][OH0][C@H1][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][SH0][Ring2][Ring1][=N]
COc1cccc(COC(=O)c2sc3ccccc3c2OC2CCNCC2)c1
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4BBH_1_k12
1
-10.3
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679
Q04771
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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QRTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S7J_2_k12
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753
Q01782
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6H5E_2_k12
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679
Q07889
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5RY1_1_k12
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679
269850
[OH0][=S@@][Branch1][C][CH3][CH3]
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s589
Q9H2K2
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CC1=C(CCOP(=O)(O)O)SCN1
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1G6C_1_k12
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440552
P05769
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4OCQ_1_k12
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176
P07386
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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2D5V_2_k12
0
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3496
C3LN54
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O=C(O)CNCP(=O)(O)O
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3NVS_1_k12
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444205
B1LC63
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3QH0_5_k12
0
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4569196
O32323
[NH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][Branch1][C][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCNC(N)=[NH2+]
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4XQG_4_k12
0
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284
P05979
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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8F4Y_2_k12
0
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