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
90655273
P05979
[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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2Q28_1_k12
0
-3.5
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311
P0ACY1
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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8DIL_1_k12
0
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174
O67099
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8DV0_1_k12
0
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8117
P11838
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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DADKLPHTKVTLVAPPQVHPHEQATKSGPKVVEFTMTIEEKKMVIDDKGTTLQAMTFNGSMPGPTLVVHEGDYVQLTLVNPATNAMPHNVDFHGATGALGGAKLTNVNPGEQATLRFKADRSGTFVYHCAPEGMVPWHVVSGMSGTLMVLPRDGLKDPQGKPLHYDRAYTIGEFDLYIPKGPDGKYKDYATLAESYGDTVQVMRTLTPSHIVFNGKVGALTGANALTAKVGETVLLIHSQANRDTRPHLIGGFGDWVWETGKFANPPQRDLETWFIRGGSAGAALYTFKQPGVYAYLNHNLIEAFELGAAGHIKVEGKWN...
2XXF_1_k12
0
-2.8
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s605
P06721
[NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)[C@@H](C)NC=C1COP(=O)(O)O
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HLDTALVNAGRRKKYTQGSVNSVIQRASSLVFDTVEAKKHATRNRAKGELFYGRRGTLTHFSLQEAMCELEGGAGCALFPCGAAAVANTILAFVEQGDHVLMTNTAYEPSQDFCTKILAKLGVTTGWFDPLIGADIANLIQPNTKVVFLESPGSITMEVHDVPAIVAAVRRVAPEAIIMIDNTWAAGVLFKALDFGIDISIQAATKYLIGHSDGMIGTAVANARCWEQLCENAYLMGQMIDADTAYMTSRGLRTLGVRLRQHHESSLRVAEWLAQHPQVARVNHPALPGSKGHEFWKRDFSGSSGLFSFVLNKRLTDAEL...
8SA7_1_k12
2
-6.5
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34474
Q8DIQ1
[CH0][Branch1][=Branch1][C@H1][Branch1][C][CH3][CH3][=CH0][Branch1][C][BrH0][CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH0][Branch1][C][BrH0][CH0][Ring1][=N][=OH0]
CC1=C(Br)C(=O)C(C(C)C)=C(Br)C1=O
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2D2C_2_k12
2
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s74
P37472
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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3BI5_1_k12
1
-14.2
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176
P0C0Y9
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4MNK_2_k12
0
-3.1
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s26
P30291
[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
GdIkVkLkFkVkDfFfDaYqFqYqAqQvVlEvEcVvLvNpPvSvLcKpGpKfPkVeVwVeCfVaFaSqGlRlFdEdDqSfGgAwVtAcTaAiNhYpEnAlRvKvFqGvVhKgAgGpIdPtIrVvEvAsKcKvIrLpPvNpAhVhYyLhPyMgRdKpEvVvYlQqQvVlSqSvRvIlMvNvLvLvRvEvYqSpEvKlIkEaIdApSdIsDgEmAiYmLhDdIcSvDpKvVdRpDdYvRvEvAvYqNvLvGvLvEvIsKqNvKvIcLcEvKpEpKvItTaViTfVmGaImSeKpNaKdVfFrAsKvIlAqAsDvMvAaKpPd...
GIVLFVDFDYFYAQVEEVLNPSLKGKPVVVCVFSGRFEDSGAVATANYEARKFGVKAGIPIVEAKKILPNAVYLPMRKEVYQQVSSRIMNLLREYSEKIEIASIDEAYLDISDKVRDYREAYNLGLEIKNKILEKEKITVTVGISKNKVFAKIAADMAKPNGIKVIDDEEVKRLIRELDIADVPGIGNITAEKLKKLGINKLVDTLSIEFDKLKGMIGEAKAKYLISLARDEYNEPIRTRVRKSIGRIVTMKRNSRNLEEIKPYLFRAIEESYYKLDKRIPKAIHVVAVTEDLDIVSRGRTFPHGISKETAYSESVKLLQ...
3RB6_1_k12
0
-4
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753
P29274
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLHKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
6T50_1_k12
0
-3.2
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s414
P52663
[CH0][Branch2][Ring2][=Branch2][CH0][=CH1][CH1][=CH1][CH0][Branch2][Ring1][N][NH0][Branch2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][#Branch2][H][=CH0][Ring2][Ring1][Ring2][CH3][=CH1][CH2][NH0][Branch1][C][H][CH0][=CH...
Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1C1=CCNC2=C1N[C@@H](c1ccc(C(=O)N3CCOCC3)cc1)N2
GdLpGpYaGdSqWqEaIdDdPcKvDqLwTdFfLdKaEwLpGdTaGdQqFqGgVtVkKtYwGiKaWgRnGpQpYhDiVkAiIkKrMqIgKdEpGpSfMwSpEpDvEvFvIvEvEcAsKvVvMqMqNpLlSdHdEpKqLaVfQhLfYrGhVkChTpKpQdRpPrIiFiItIiTtEhYdMaAvNqGfCfLqLlNvYvLlRqEpMcRvHvRvFdQdTvQlQlLlLlEqMqClKlDsVaClEvAsMlElYsLcEvSvKvQqFfLaHqRqDdLdAaAsRrNqCwLgVaNhDpQvGrVrViKhVgShDnFrGpLrSlRvYtVgLsDd...
GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES
7KXM_1_k12
1
-13.2
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753
O15530
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SPIRRDAFSIIEAEEYNSTNSSTLQVIGTPNNGRGIGYIENGNTVTYSNIDFGSGATGFSATVATEVNTSIQIRSDSPTGTLLGTLYVSSTGSWNTYNTVSTNISKITGVHDIVLVFSGPVNVDNFIFSRS
1UY2_2_k12
0
-2.8
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1031
P04637
[CH2][Branch1][Ring1][CH2][CH3][OH0][H]
CCCO
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SMELYLDTSDVVAVKALSRIFPLAGVTTNPSTIAAGKKPLDVVLPQLHEAMGGQGRLFATVMATTAEGMVNDALKLRSIIADIVVKVPVTAEGLAAIKMLKAEGIPTLGTAVYGAAQGLLSALAGAEYVAPYVNRIDAQGGSGIQTVTDLHQLLKMHAPQAKVLAASFKTPRQALDCLLAGCESITLPLDVAQQMQSYPAVDAAVAKFEQDWQGAFGRTSI
5ZOL_2_k12
0
-2.9
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s584
O58802
[CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Branch1][Ring2][CH2][SH0][H][NH0][Ring1][=N][H]
SCC1Nc2ccccc2N1
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8AFD_2_k12
2
-5.5
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135506334
P25103
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6HLO_3_k12
1
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s612
Q86TU7
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7TIH_4_k12
2
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s296
P25526
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CCC1=C(C2=CC3=CNNC3C=C2)CNC(N)=C1c1ccc(O)cc1
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HTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERL...
5UQV_1_k12
1
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896
P16083
[CH1][=CH0][Branch1][N][CH2][CH2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][CH0][=CH0][Branch1][Branch1][NH0][Ring1][N][H][CH1][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][#Branch2]
COc1ccc2[nH]cc(CCNC(C)=O)c2c1
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AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKK...
2QX4_1_k12
1
-7.6
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753
Q59140
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
NdAaKaRfGaEfIeVaDeRqNvGrShGgLaAkIhNkKdVwFfDwEaVcFvVpPgTpVgApAvAdTtKdDtTdEiSfRiYdYgPpLlGfEfAlAcAcQlLaIqGdYaTkGaTqIqTdApEvDnIcEvKpNpPpGgViIqGgKdThGhLvEsRhAlFvDgKvEqLgRvGqQpDcKpDhGhQhTyIfKyLwThIeDdSsGvVlQsQsQlAqFaAvIlFqDpKqRfPfGwSwAkVwIkTaDlPlQvKfGqDgLtLhAyTtVgSgSpPpSaYhDgPrNrKcMvAhNrGpIhSdQpKvEvYvDvAvYqNvNpNpKpDsLrPrFnTd...
NAKRGEIVDRNGSGLAINKVFDEVFVPTVAAATKDTESRYYPLGEAAAQLIGYTGTITAEDIEKNPGVIGKTGLERAFDKELRGQDKDGQTIKLTIDSGVQQQAFAIFDKRPGSAVITDPQKGDLLATVSSPSYDPNKMANGISQKEYDAYNNNKDLPFTARFATGYAPGSTFKTITGAIGLDAGTLKPDEELEINGLKWQKDKSWGGYFATRVKEASPVNLRTALVNSDNIYFAQQTLRMGEDKFRAGLNKFIFGEELDLPIAMTPAQISNEDKFNSEILLADTGYGQGQLLISPIQQATMYSVFQNNGTLVYPKLVLD...
6MKI_1_k12
0
-2.6
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8117
Q8ZAR2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3MJF_5_k12
0
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447607
P04062
[NH0][Branch1][C][H][CH2][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][Ring1][=C]
OC[C@H]1CNC[C@@H](O)[C@@H]1O
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3GXF_1_k12
2
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8172
Q04609
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5UZS_5_k12
0
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87723955
O75191
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O=C(CO)[C@H](O)[C@H](O)CF
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4BC5_2_k12
0
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8172
Q92974
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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7AMK_3_k12
0
-3.5
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s660
P00396
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CNCc1ccc2c(c1)[C@H](NC(=O)C(=O)Nc1ccc(Cl)c(F)c1)[C@H](CNC(N)=[NH2+])C2
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5F4L_1_k12
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6503
Q939D2
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NC(CO)(CO)CO
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5SX2_2_k12
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756
P27695
[CH2][Branch1][Ring1][OH0][H][CH1][=OH0]
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5DFF_1_k12
0
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s217
P15813
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MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC
1WNT_1_k12
1
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8134
Q9NRN9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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KVRLKELESRLQQVDGFEKPKLLLEQYPTRPHIAACMLYTIHNTYDDIENKVVADLGCGCGVLSIGTAMLGAGLCVGFDIDEDALEIFNRNAEEFELTNIDMVQCDVCLLSNRMSKSFDTVIMNPPFGTDMAFLKTALEMARTAVYSLHKSSTREHVQKKAAEWKIKIDIIAELRYDLPAVDIEVDLIRFSFHHMKLLTHNLLSSHFPLRLQATEVRICPVEFNPNFVARMIPKVEWSAFLEAADNLRLIQVPKGPVEGYEENEEFLRTMHHLLLEVEVIEGTLQCPESGRMFPISRGIPNMLLSEEET
6H2V_3_k12
0
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s995
Q8DIF8
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CCCCCCCCCCC=CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)OC[C@@H](O)CO
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3WU2_9_k12
1
-7.5
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89371953
P08191
[NH0][Branch1][C][H][CH0][Branch1][Ring2][CH2][OH0][H][=CH1][NH0][Branch1][C][H][NH0][Ring1][#Branch2][H]
OCC1=CNNN1
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6YHW_3_k12
0
-2.2
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447053
Q8GW72
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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KIKPHGPLPSQTQLAYLGDELAAFIHFGPNTFYDQEWGTGQEDPERFNPSQLDAREWVRVLKETGFKKLILVVKHHDGFVLYPTAHTDYSVKVSPWRRGKGDLLLEVSQAATEFDMDMGVYLSPWDAHSPLYHVDREADYNAYYLAQLKEILSNPNYGNAGKFAEVWMNGARGEGAQKVNYEFEKWFETIRDLQGDCLIFSTEGTSIRWIGNQRGYAGDPLWQKVNPDKLGTEAELNYLQHGDPSGTIFSIGEADVSIRPGWFYHEDQDPKSLEELVEIYFHSVGRGTPLLLNIPPNQAGLFDAKDIERLYEFATYRNEL...
6ORF_4_k12
2
-6.4
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174
P39051
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5EU6_1_k12
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445395
Q49W60
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7L00_1_k12
1
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s881
P00396
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NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3N)C2NCN1
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1OBC_2_k12
2
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5288834
Q8I5R7
[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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7EVV_3_k12
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64960
P21340
[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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4W89_2_k12
2
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445184
Q980A5
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4JM2_3_k12
0
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5288834
P28720
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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2Z6I_2_k12
0
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4369116
P29473
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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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1Q2O_2_k12
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s689
P05979
[CH3][C@@H1][CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH0][Branch1][O][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][OH0][Ring1][=Branch1][NH0][Branch1][C][H][OH0][Ring2][Ring1][C]
C[C@H]1ONC(c2ccc(Cl)o2)=C1c1ccccc1
PdVaNaPpCcClYvYvPlCaQaHqQpGwIdCwVdRdFdGdLdDhRdYiQaCtDhCcTpRpTsGqYaSdGdPrNrCrTpIhPhEdIpWvTrWvLvRcTvTvLvRpPdSdPlSvFvIvHlFvLvLqTqHdGdRlWpLvWlDvFvVcNqApTdFcIvRlDlTvLvMlRlLvVlLlTpVvRlSqNvLlIaPdSpPpPaTfYaNfIlApHdDqYgIrSdWvEcSlFnSpNvVqSqYfYfTtRaInLhPgSfVnPdRpDrChPqTdPlMqDrTdKdGwKdKsQdLfPfDaAlEvFvLlSlRvRvFwLfLaRaRpKdFfIaPfDqPl...
PVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQ...
5U6X_2_k12
2
-6.2
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174
P00734
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdVfPaTkYeGaAaIfIeLaDaEaTvLnEfNkVtLkLwVfQaGwYdLdAvKrSrGfWiGaFgPqKmGdKgVdNdKpEpEdAdPrHlDvCrAhAqRvEsVqFcEqEgTwGvFdDgIcKnDvYqIfCdKpDvDaYwIdEwLdRqIdNpDnQyLiAyRiLhYtIyIgPyGhIhPhKpDvTdKhFtNdPhKpTdRpRnEtItRvNdImEdWmFdSgIlEvKpLdPaClHdRfNdDaMpTvPvKvSvKdLgGdLgAdPdNdKrFcFvMnAhInPpFcInRvPvLvRvDvWsLcSvRvRvFpGd
GVPTYGAIILDETLENVLLVQGYLAKSGWGFPKGKVNKEEAPHDCAAREVFEETGFDIKDYICKDDYIELRINDQLARLYIIPGIPKDTKFNPKTRREIRNIEWFSIEKLPCHRNDMTPKSKLGLAPNKFFMAIPFIRPLRDWLSRRFG
5QOZ_2_k12
0
-2.3
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s479
P0DTC1
[C@@H1][Branch2][Ring1][N][NH0][Branch2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH1][=CH0][Ring1][Branch2][NH0][Ring1][O][H][H][Branch1][#Branch1][CH2][C@@H1][Branch1][C][CH3][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][Branch1][=N][CH2][C@@H1][CH...
COc1cccc2[nH]c(C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3C=CNC3=O)[C@H](O)CO)cc12
FdRdKfMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDfVkVtYkCfPfRqHcVnIqCvCpEvDvLsLvIvRpKdSdNqHvNrFmLwViQgAdGdNpVdQtLwRgVfIdGdHwSdMdQqNaCrViLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGnStVwGtFwNdIdDdYpDrCyVtSyFtChYwMtHfHaMdEaLaPpTvGgVi...
FRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICCEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
8J3A_1_k12
1
-7.4
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174
Q9K9B2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4NMD_1_k12
0
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s63
P31947
[SH0][CH0][=CH0][Branch2][Ring1][C][CH1][=CH0][Ring1][Branch1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][CH1][=CH1][CH1][=CH0][Ring1][#C][NH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch2]
CC1=CN(c2cccc3cc(C(N)=[NH2+])sc23)NC1N
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6RK8_1_k12
0
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446875
A7LXT7
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][N]
O[C@H]1[C@H](O)COC[C@@H]1O
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6HAA_1_k12
0
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753
Q12830
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7K6S_1_k12
0
-2.5
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s533
P20292
[CH0][Branch2][Ring1][Ring2][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][=CH1][CH1][=CH0][Branch2][Ring1][O][CH0][=CH1][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Ring1][#Branch2][CH1][=CH1][Ring1][=C][C...
CC(C)(C)NS(=O)(=O)c1ccc(C2=CC3=C(N)NNC3C=C2)cc1
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3E64_1_k12
1
-9.7
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s41
Q59140
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)C[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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5Z79_5_k12
1
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2763848
B2CML6
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][OH0][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=Branch2]
COC(=O)c1ccccc1Oc1ccc(N)cc1
DdLwRfLkHdLfLfLpNpTqSqVqTfCfNwDqGsSgPtAfGtYkYtLkKdEaSqRlGpSaRqReWeLeLeFeLeEeGdGdWaYaCaFfNdRdEvNvCvDvSvRcYcDvTpMvRvRqLlMgShSpRvDpWpPdRgThRdTaGfTfGfIcLrSaSlQdPcEvEqNfPvYfWcWnNrAhNiMyVmFyIgPgYrCrSqSrDqVlWlSfGfAdSaSgKdSdEpKpNaEnYtAaFrMrGsAvLvIvIvQvEsVnVvRvEvLcLcGvRvGrLnSlGrAhKqVeLyLeLyAeGySfSaAsGrGlTlGnVqLlLfNhVqDvRvVvAqEv...
DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHT...
7B87_4_k12
1
-8.1
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8117
Q06121
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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PRYLKGWLEDVVQLSLRRPSVRASRQRPIISLNERILEFNKRNITAIIAEYKRKSPSGLDVERDPIEYAKFMERYAVGLKILTEEKYFNGSYETLRKIASSVSIPIAMSDAIVKESQIDDAYNLGADTVVLIVKILTERELESLLEYARSYGMEPLIVINDENDLDIALRIGARFIGIESRDWETLEINKENQRKLISMIPSNVVKVAIAGISERNEIEELRKLGVNAFLIGSSLMRNPEKIKELIEGSLE
3TC6_1_k12
0
-2.5
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174
Q14562
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6HYS_2_k12
0
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444205
P62695
[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]
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5CEL_2_k12
0
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176
P23550
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4V2X_2_k12
0
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90255
Q01738
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1D7D_1_k12
0
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s762
P00382
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7S18_1_k12
2
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171548
P30556
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O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
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2RTF_1_k12
1
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444205
P22607
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3GRW_1_k12
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Q9UGL1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5FZG_2_k12
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P01861
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5W5M_5_k12
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55284141
P07711
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1JQD_2_k12
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440552
A0QV10
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2CCV_2_k12
2
-5.3
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s115
P34917
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6GFO_1_k12
1
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s587
P54191
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CC(=CCNC1=C2NCNC2NCN1)CO
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2QIM_1_k12
1
-7.1
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444205
P9WMH3
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1DNW_4_k12
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445226
P02945
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4V20_4_k12
2
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444734
Q15047
[CH2][Branch2][Ring1][Ring1][CH2][OH0][CH2][C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][H][CH2][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CCCCCCCCO[C@@H](CO)COCCCCCC[C@@H](C)CCCCCCCC(C)C
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1M0M_1_k12
0
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174
Q9X0Z6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLID...
6YJC_1_k12
0
-3.2
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588246
Q58998
[CH0][Branch1][C][FH0][=CH0][Branch1][N][CH0][Branch1][Branch2][NH0][CH2][CH2][CH2][CH2][Ring1][Branch1][=OH0][CH0][Branch1][C][FH0][=CH1][CH1][=CH1][Ring1][#C]
O=C(c1c(F)cccc1F)N1CCCC1
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ELRVGLEESELWLRFKELTNEMIVTKNGRRMFPVLKVNVSGLDPNAMYSFLLDFVAADNHRWKYVNGEWVPGGKPEPQAPSCVYIHPDSPNFGAHWMKAPVSFSKVKLTNKLNGGGQIMLNSLHKYEPRIHIVRVGGPQRMITSHCFPETQFIAVTAYQNEEITALKIKYN
5QRN_1_k12
0
-4.3
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62551
Q59140
[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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RYRPGTVALREIRRYQKSTELLIRKLPFQRLVREIAQDFKTDLRFQSSAVMALQEACEAYLVGLFEDTNLCAIHAKRVTIMPKDIQLARRIRGERARDNIQGITKPAIRRLARRGGVKRISGLIYEETRGVLKVFLENVIRDAVTYTEHAKRKTVTAMDVVYALKRQGRTLYGFGG
7V6Q_2_k12
0
-3.3
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444205
P19549
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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8GDK_1_k12
0
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447053
Q4WW81
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4AH4_1_k12
0
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753
Q92Z29
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DDLKLPRQRVDLVAPPFVHVHEQATKQGPKIMEFKLVVQEKKMVIDEKGTTFQAMTFNGSMPGPLMVVHEGDYVEVTLVNPATNTMPHNIDFHSATGALGGGALTLINPGEQVVLRWKATRTGVFVYHCAPGGPMIPWHVVSGMNGAVMVLPRDGLNDGHGHSLRYDRIYYIGEQDLYVPRDEKGNFKSYDSPGEAYSDTEEVMRKLTPTHVVFNGKAGALTGKNALNANVGENVLIVHSQANRDSRPHLIGGHGDYVWETGKFSNAPETGLETWFIRGGSAGAALYKFLQPGIYAYVTHNLIEAANLGATAHFKVEGKW...
7ZCP_1_k12
0
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s168
Q7MXR4
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2C29_1_k12
1
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s95
B0BAN6
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NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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6NRZ_3_k12
1
-8.3
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3776
P14779
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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3O3X_1_k12
0
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s206
P12268
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COc1c(C)c2c(c(O)c1CCOP1(O)(O)CP1(O)(O)OC[C@H]1O[C@@H](N3CNC4=C3NCNC4N)[C@H](O)[C@@H]1O)C(=O)OC2
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1NF7_3_k12
1
-9.3
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s202
P24941
[NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][SH0][CH1][Ring1][P][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH0][Branch1][=N][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][=CH1][Ring1][...
NC1=C(C(=O)c2ccccc2)SC(Nc2cccc(S(N)(=O)=O)c2)N1
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3RNI_1_k12
1
-9
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14192130
J3BZS6
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6EXH_2_k12
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s653
P43405
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6FTD_3_k12
1
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753
Q65CJ7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3S01_2_k12
0
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439709
P0A2K1
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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2GUP_1_k12
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Q94BU8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7UF4_1_k12
0
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8200
P26664
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
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7KG5_6_k12
0
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679
O65857
[OH0][=S@][Branch1][C][CH3][CH3]
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7DB2_3_k12
0
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s28
P9WFX5
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7REZ_1_k12
1
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s591
P0DTC1
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O=C(OCCN1CCOC1=O)C1NCNc2[nH]ccc21
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5SPT_2_k12
2
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s903
P28720
[CH1][Branch1][=Branch1][NH0][Branch1][C][CH3][H][NH0][Branch1][C][H][CH0][=CH1][CH0][=CH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Ring1][O][=OH0][CH1][=CH0][Ring1][S][NH0][Ring2][Ring1][#Branch1][H]
CNC1Nc2cc3c(cc2N1)C(=O)NC(N)N3
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4Q8Q_1_k12
1
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127021031
Q32ZE1
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Cn1cc(C(=O)c2cccc(Cl)c2Cl)cc1C(=O)NCCNC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)cn1C
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QTQQLHAAMADTFLEHMCRLDIDSPPITARNTGIICTIGPASRSVETLKEMIKSGMNVARLNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGSGTAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVEVGSKIYVDDGLISLQVKQKGADFLVTEVENGGSLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKASDVHEVRKVLGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNRAGKPVICATQMLES...
5X1W_2_k12
1
-14.4
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5288834
P21836
[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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6UUY_2_k12
0
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s723
P21836
[NH0][Branch2][Ring1][Branch2][CH0][=CH0][CH2][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=CH0][Ring1][O][CH2][CH2][CH2][CH2][Ring1][=Branch1][Branch1][C][H][CH2][CH2][NH0][Branch1][#Branch2][NH0][Branch1][C][H][NH0][Branch1][C][H][H][H]
NNNCCNC1=C2CC=CC=C2NC2=C1CCCC2
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REDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVL...
5EIE_2_k12
1
-10.7
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s536
Q8I6V3
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5YIC_2_k12
2
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s60
Q9Z2X8
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5PAO_2_k12
1
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s314
P79800
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8AFC_2_k12
1
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3037043
Q57872
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8DP7_1_k12
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5284461
O94197
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2RKV_1_k12
1
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