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
s653
A0A0A2IDH4
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][Branch1]
CC1NC=C(COP(=O)(O)O)C(CN)=C1O
NdAcMcDvSdRpFqLdPdAvTvApFdIqDdPpEvGcRpNcRvNvEvVvEvRvLlVvQvQvVvVvDvLvIvLvAvKcLlTvGcAvAlEvRaPfPqMaPaEcIdTdIdPdErAgAdAdTdEsAvTvLvLvQvAvIvRvDvMvVvDnGhSdMgNrPqAlNhPlGqYaIfGaHaMlDfPhMaPfAdTpMlAlIvLvGlDqLvVvAlAvAvVvNvNfNwMlLlSfLcEvMrSpPvSpFlSlRvLlEqTfLvLvLqRqAvIlAlGvLlFlGqLlGdEnQqAkGtGwVgLkTdSqGdGlSlLqAlNlLlQlAlLvAlVlAlRvNcVv...
NAMDSRFLPATAFIDPEGRNRNEVERLVQQVVDLILAKLTGAAERPPMPEITIPEAAATEATLLQAIRDMVDGSMNPANPGYIGHMDPMPATMAILGDLVAAAVNNNMLSLEMSPSFSRLETLLLRAIAGLFGLGEQAGGVLTSGGSLANLQALAVARNVAFDSVEPGITGLAQRPVIFASEAAHTSLQKAAMLLGLGTAAVIPVRATADSRMDPEDLRARIDQARGAGQHPFCVVATAGTTTTGNIDPLAEIGAIAREHGLWFHVDAAYGGALVFSERHRWRLAGIEQADSITFNPQKWLYVAKTCAMVLFRDAGVLER...
4RLG_2_k12
2
-6.4
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753
Q8T6T2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPHIADLKKEIEILRNLYHENIVKYKGICTGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
6N7D_1_k12
0
-3.4
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342
P05164
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][=Branch2]
Cc1cccc(O)c1
GdIcVcEvQvCdCvTvShIhCdSdLpYvQnLvEcNvYvCpNdFdVpNvQvHvLvCvGvSvHvLvVvEvAvLcYcLvVvCcGpEvRvGdFdFdYdTdDdKdFdVdNpQdHdLqCdGdSvHrLvVvEvAvLqYcLvVvCvGdEpRvGhFdFdYdTpDdKdTd
GIVEQCCTSICSLYQLENYCNFVNQHLCGSHLVEALYLVCGERGFFYTDKFVNQHLCGSHLVEALYLVCGERGFFYTDKT
4GBN_1_k12
0
-4.3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0]
[0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,0,0,0,0,0]
s669
P01128
[NH0][Branch2][Ring1][#Branch1][C@@H1][OH0][C@H1][Branch1][#Branch2][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][Ring1][=C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][CH0][=C...
O=C(NCCc1ccccc1)c1cn([C@H]2C[C@H](O)[C@@H](COP(O)O)O2)c(=O)[nH]c1=O
IdAdEdPdAdMdIfApEdCwKwTkRdTkEdVkFdEfIdSdRvRcLvIqDpRvTpNdAdNqFkLdVkWpPdPgCiVdEiVaQiRdCtSdGgCdCdNpNdRdNvVwQdCkRdPaTdQdVkQdLwRdPkVdQkViRwKmIwEgIqVdRvKnKdPtIdFtKdKiAdTiVdTiLdEiDhHrLpAtCiKdCtEgTd
IAEPAMIAECKTRTEVFEISRRLIDRTNANFLVWPPCVEVQRCSGCCNNRNVQCRPTQVQLRPVQVRKIEIVRKKPIFKKATVTLEDHLACKCET
4HQX_2_k12
2
-5.9
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s557
P72156
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][NH0][Branch1][C][H][NH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][Ring1][=C][CH3]
CC1NC(C)N(CCC(=O)O)N1
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SFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
5S3E_1_k12
2
-5.4
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79025
P05798
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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3DGY_2_k12
0
-3.6
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s469
P01889
[CH1][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][H][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][SH0][Ring1][=N]
CCC(=O)NC1NC(C)=CS1
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EMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM
7FRK_1_k12
0
-3.6
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753
P31947
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8P0D_2_k12
0
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s89
P15121
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COC1=CCC2=C(OCC3NNC4=CC=C(c5ccccc5)NN43)C=CNC2=C1
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3CD8_1_k12
1
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s617
P14900
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4UAG_1_k12
1
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P24941
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Q8DIQ1
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7XXK_3_k12
2
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8117
P95629
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8DKQ_3_k12
0
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s520
A0A516RTC5
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KKIRVAINGFGRIGRNFLRCWHGRQNTLLDVVAINDSGGVKQASHLLKYDSTLGTFAADVKIVDDSHISVDGKQIKIVSSRDPLQLPWKEMNIDLVIEGTGVFIDKVGAGKHIQAGASKVLITAPAKDKDIPTFVVGVNEGDYKHEYPIISNASCTTNCLAPFVKVLEQKFGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTTTGAAKAVSLVLPSLKGKLNGIALRVPTPTVSVVDLVVQVEKKTFAEEVNAAFREAANGPMKGVLHVEDAPLVSIDFKCTDQSTSIDASLTMVMGDDMVKVVAWYDNEW...
7ZQ4_1_k12
1
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s683
P0DTC1
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8F4D_6_k12
1
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753
P49748
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DTFLEHMCRLDIDEPPITARNTGIICTIGPASRSVETLKEMIKSGMNVARLNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKTAEVELKKGATLKITLDNAYMECDENILWLDYKNICKVVEVGSKIYVDDGLISLQVKQKGAFLVTEVENGGSLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKASDVHEVRKVLGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSDV...
6WP6_1_k12
0
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16129575
A0A024SH76
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NC1NC(=O)C2=C(NC[C@@H]3CN(c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)CN23)N1
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6HUY_2_k12
1
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21868246
P03300
[NH0][Branch1][Branch2][PH0][Branch1][Ring1][OH0][H][OH0][H][Branch1][Ring1][CH2][CH3][CH2][CH3]
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2WIF_3_k12
0
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5289452
P34729
[NH0][Branch1][C][H][Branch2][Ring1][C][C@H1][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1]
CC(=O)[C@H](CCCCN)NS(=O)(=O)c1ccc(C)cc1
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7YWP_1_k12
2
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444205
P06820
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][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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VEYRNWSKPQCQITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPVKCYQFALGQGTTLDNKHSNDTVHDRIPHRTLLMNELGVPFHLGTRQVCIAWSSSSCHDGKAWLHVCITGDDKNATASFIYDGRLVDSIGSWSQNILRTQESECVCINGTCTVVMTDGSASGRADTRILFIEEGKIVHISPLAGSAQHVEECSCYPRYPGVRCICRDNWKGSNRPVVDINMEDYSIDSSYVCSGLVGDTPRNDDRSSNSNCRDPNNERGTQGVKGWAFDNGNDLWMGRTISKDLRSGYETFKVIGGWSTPNSKSQINRQVIVDSD...
1IVE_4_k12
0
-3.5
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[0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0...
8117
P71016
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GMELLKHLSQRQYIDGEWVESANKNTRDIINPYNQEVIFTVSEGTKEDAERAILAARRAFESGEWSQETAETRGKKVRAIADKIKEHREALARLETLDTGKTLEESYADMDDIHNVFMYFAGLADKDGGEMIDSPIPDTESKIVKEPVGVVTQITPWNYPLLQASWKIAPALATGCSLVMKPSEITPLTTIRVFELMEEVGFPKGTINLILGAGSEVGDVMSGHKEVDLVSFTGSIETGKHIMKNAANNVTNIALELGGKNPNIIFDDADFELAVDQALNGGYFHAGQVCSAGSRILVQNSIKDKFEQALIDRVKKIKLG...
4Q92_1_k12
0
-2.5
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s741
P00760
[CH0][=Branch1][C][=OH0][Branch2][Ring2][Branch1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch2][Ring1][Branch1][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][Ring2][Ring1][C][CH0][=CH1][OH0][NH0][Branch1][C][H][CH1][Ring1][=Branch1][CH...
NC(=[NH2+])c1cccc(C2NOC=C2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSETYNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSASSFIITSNMFCVGYLEGGKDACQGDSGGPVVCSGKLQGIVSWGEGCAQKNKPGFYTKVCNYVSWIKQTIASN
3V13_1_k12
1
-11.4
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444205
P09546
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4HJZ_1_k12
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7NNS_1_k12
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Q02127
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5O39_1_k12
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679
P15090
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7G09_2_k12
0
-2.3
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174
P13751
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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NRVMLPKAAGCGAGSMIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPSDIEVDLLKNGERIEKVEHSDLSFSKDWSFYLLYYTEFTPTEKDEYACRVNHVTLSQPKIVKWDRDGSGSHSMRYFYTSVSRPGRGEPRFISVGYVDDTQFVRFDSDAASPREEPRAPWIEQEGPEYWDRNTQICKTNTQTDRESLRNLRGCYNQSEAGSHTLQRMYGCDVGPDGRLLRGHNQFAYDGKDYIALNEDLSSWTAADTAAQITQRKWEAARVAEQLRTYLEGTCVEWLRRYLENGKETLQRADPPKTHVTHHPISDHEATLRCW...
9C6X_2_k12
0
-2.2
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444205
P16109
[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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1G1S_5_k12
2
-5.8
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8172
Q95M18
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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SEKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDENALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAKSGTSEFLNKMTEAQEDGQSTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYVWSSKTETKVEKTVWDWELMN
6CYI_2_k12
0
-3.8
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78225628
Q9F7P4
[CH2][Branch1][=N][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCNC1CCCCC1
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5P9T_3_k12
0
-3.7
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444655
P07773
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
3T27_2_k12
2
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5486800
Q49174
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7B2C_2_k12
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s422
Q68T42
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2R7B_1_k12
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54155201
I6X8D2
[CH2][Branch1][=Branch2][CH2][CH2][CH1][=CH1][CH2][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCC=CCCO
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ELPGVTEEALRLKEAALEELAAQEVTAPLVPLAVSAFLTSRKKAAAAELADWMQSPEGQASSLESIGRSLSRRNHGRSRAVVLAHDHDEAIKGLRAVAAGKQAPNVFSVDGPVTTGPVWVLAGFGAQHRKMGKSLYLRNEVFAAWIEKVDALVQDELGYSVLELILDDAQDYGIETTQVTIFAIQIALGELLRHHGAKPAAVIGQSLGEAASAYFAGGLSLRDATRAICSRSHLMGEGEAMLFGEYIRLMALVEYSADEIREVFSDFPDLEVCVYAAPTQTVIGGPPEQVDAILARAEAEGKFARKFATKGASHTSQMDP...
3TZY_2_k12
2
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447607
P05450
[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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4CD6_1_k12
2
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445395
Q9UJM8
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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LPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFKLPPQLRMKNFSTLSFSDSGLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQ...
7R4N_3_k12
1
-12.1
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OCC(O)CO
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4LSI_1_k12
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753
P00698
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8D6I_1_k12
0
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439357
O34797
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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5CJZ_2_k12
0
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O94788
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8TBF_2_k12
0
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90752316
Q8Y588
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5KAX_1_k12
1
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82313
P29274
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5TH1_3_k12
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448032
P03952
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7QOX_5_k12
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Q89VI2
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NC1=C2NCNC2NCN1
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5W8E_3_k12
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8117
Q5IS73
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7FEE_1_k12
0
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s545
Q8ZRZ3
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8DOS_2_k12
1
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s27
P39051
[CH3][C@][C@@H1][Branch2][Ring1][Branch2][CH2][CH2][CH2][CH2][C@H1][Ring1][#Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH0][=Branch2][Ring1][Ring1][=CH1][CH1][=CH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][Ring1][#Branch2][CH2][CH2][CH...
C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C(=CC=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C
HdMaLdSdDpEvQlMvQvIlIlNvSqLlVlEvAlHlHvKvTlYdDdDlSlYlSvDcFlVvRvFfRdPfPaVdRpRcLlSrMrLqPlHsLvAlDsLvVlSlYsSqIlQvKsVvIlGsFsAqKcMrIrPpGlFsRvDvLdTdApEqDvQnIlAqLlLsKlSlSqAsIvEvIlIvMlLlRvSqNlQvSqFqSdLpEvDqMlSwWrSpCnGhGpPpDrFpKtYgChIpNvDnVvTvKsAnGqHaTdLvEvLlLvEvPlLsVsKvFlQsVvGlLvKvKvLlKvLdHdEsEsElHsVsLlLlMsAnIlClLsLlSdPlDpRtPpGr...
HMLSDEQMQIINSLVEAHHKTYDDSYSDFVRFRPPVRRLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTAEDQIALLKSSAIEIIMLRSNQSFSLEDMSWSCGGPDFKYCINDVTKAGHTLELLEPLVKFQVGLKKLKLHEEEHVLLMAICLLSPDRPGVQDHVRIEALQDRLCDVLQAYIRIQHPGGRLLYAKMIQKLADLRSLNEEHSKQYRSLSFQPEHSMQLTPLVLEVFGSEV
8PZ8_1_k12
1
-12.7
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46926550
P00157
[CH0][=Branch1][C][=OH0][Branch1][O][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC(=O)OC[C@H](O)CO
SdLpCfTdRfDdYlKvIcTqQlVvLpFvPlLvLlYlTvVvLlFlFvVlGlLcIvTlNlGvLlAlMcRvIqFlFvQvIdRdScKpSdNlFlIsIvFlLvKvNlTlVsIvSlDlLvLlMlIsLvTlFsPvFlKvIsLvSpDsAnKdTqGdPpLsRlTlFvVnCqQqVpTsSvVlIsFnYlFlTsMlYlIsSnIlSlFsLlGlLvIsTlIvDrRlYlQvKvTlTpRaPvKvNnLnLvGvAsKvIvLvSnVvVvIsWnAvFvMsFcLvLlSsLvPlNlMnIvLqTqNdRdQdPdRpDdKsNrVpKrKdCsSlFnLsKgSdElFv...
SLCTRDYKITQVLFPLLYTVLFFVGLITNGLAMRIFFQIRSKSNFIIFLKNTVISDLLMILTFPFKILSDAKTGPLRTFVCQVTSVIFYFTMYISISFLGLITIDRYQKTTRPKNLLGAKILSVVIWAFMFLLSLPNMILTNRQPRDKNVKKCSFLKSEFGLVWHEIVNYICQVIFWINFLIVIVCYTLITKELYRSYVRTRGVGKVPRKKVNVKVFIIIAVFFICFVPFHFARIPYTLSQTRDVFDCTAENTLFYVKESTLWLTSLNACLNPFIYFFLCKSFADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAA...
4PY0_1_k12
0
-4.7
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s732
P03147
[OH0][=CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][ClH0][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][Branch2][NH0][CH2][CH2][CH1][CH0][=Branch2][Ring1][Ring2][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][NH0][Ring1][N][H][CH2][Ring1][P]
O=C(Nc1ccc(F)c(Cl)c1)N1CCC2NNC(c3ccccc3)=C2C1
SdMdDdIdDfPlYcKvEvFlGpAdTgVpEvLlLlSvFlLdPdSlDvFpFfPdSfVpRvDvLlLvDvTvAcAcAvLvYqRvDpApLlEvSdPpEdHpCnSdPpHlHsTvAsLlRnQvAlIvLvCvWvGvDvLvMvTvLvAvTcVvNcTsNpVvGvLsKvFsRsQsLsLsWcFqHsIsScCcLvTvFqGnRsEvTqVcLsEvYlLsVvSqFqGsVvWqIvRpTpPdPpAvApRhPdPpNdArPdIdLgSd
SMDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSPHHTALRQAILCWGDLMTLATVNTNVGLKFRQLLWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILS
7K5M_2_k12
1
-7.7
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3776
Q04439
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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PMFEAAYDFPGSGSPSELPLKKGDVIYITREEPSGWSLGKLLDGSKEGWVPTAYMKPHPMFEAAYDFPGSGSPSELPLKKGDVIYITREEPSGWSLGKLLDGSKEGWVPTAYMKPH
1ZUY_1_k12
0
-2.6
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444205
Q24451
[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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CQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVDQWKKKAELYRTNVLLIPLGDDFRFKQNTEW...
1TQV_1_k12
0
-3.2
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43529420
P44849
[NH0][Branch1][=C][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH1][Branch1][C][H][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
COc1ccccc1NC(=O)CCCCC(=O)O
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MNTVPFTSAPIEVTIGIDQYSFNVKENQPFHGIKDIPIGHVHVIHFQHADNSSMRYGYWFDCRMGNFYIQYDPKDGLYKMMEERDGAKFENIVHNFKERQMMVSYPKIDEDDTWYNLTEFVQMDKIRKIVRKDENQFSYVDSSMTTVQENELSDPAHSLNYTVINFKSREAIRPGHEMEDFLDKSYYLNTVMLQGIFKNSSNYFGELQFAFLNAMFFGNYGSSLQWHAMIELICSSATVPKHMLDKLDEILYYQIKTLPEQYSDILLNERVWNICLYSSFQKNSLHNTEKIMENKYPELL
7FMI_1_k12
2
-5.3
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8064
Q8I5R7
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCCCO
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7F97_3_k12
0
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444205
O59896
[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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2XYB_1_k12
0
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8172
P30376
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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2WMZ_1_k12
0
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s870
P00396
[CH0][Branch2][Ring1][Branch2][CH2][CH2][CH1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][O][=CH1][CH0][Branch1][C][FH0][=CH1][CH0][Branch1][=Branch2][CH2][CH2][CH2][NH0][Branch1][C][CH3][CH3][=CH0][Ring2][Ring1][#Branch2][FH0]
CC1=CC(CCc2cc(F)cc(CCCN(C)C)c2F)NC(N)=C1
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6NGB_1_k12
1
-9.7
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278
Q81M99
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NC(=O)OP(=O)(O)O
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4NF2_1_k12
1
-7.4
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s585
Q9SRY5
[CH2][Branch1][P][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@@H1][Branch1][=C][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][H]
CCCCCCCC=CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC
SdAdLpHlWvRvAvAlGvAvAlTvVvLvLlVvIvVlLlLqAvGlSlYvLvAlVlLvAqEaRpGvApPpGpAaQpLsIhTdYrPpRvAsLsWvWqSlVvEcTlAlTcTvVvGcYpGpDpLhYaPgVdTdLpWvGsRvCvVsAsVvVvVsMnVvAsGsIvTvSsFvGvLsVvTvAvAsLvAvTvWvFvVvGvRvEvQcEvRvRvGpHd
SALHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLITYPRALWWSVETATTVGYGDLYPVTLWGRCVAVVVMVAGITSFGLVTAALATWFVGREQERRGH
2JK5_2_k12
0
-3.1
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263
B7NH49
[CH2][Branch1][Ring1][CH2][CH3][CH2][OH0][H]
CCCCO
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DLKASSLRALKLMDLTTLNDDDTDEKVIALCHQAKTPVGNTAAICIYPRFIPIARETLKEQGTPEIRIATVTNFPHGNDDIDIALAETRAAIAWGADEVDVVFPYRALMAGNEQVGFDLVKACKEACAAANVLLKVIIETGELKDEALIRKASEISIKAGADFIKTSTGKVAVNATPESARIMMEVIRDMGVEKTVGFKPAGGVRTAEDAQKYLAIADELFGADWADARHYRFGASSLLASLLKALGHG
5EL1_2_k12
0
-3.1
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s830
Q02293
[NH0][Branch1][=N][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][CH2][CH2][N@@+1][Branch1][C][H][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCC[NH+]1CCN(Cc2ccc(F)cc2)CC1
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MNTVPFTSAPIEVTIGIDQYSFNVKENQPFHGIKDIPIGHVHVIHFQHADNSSMRYGYWFDCRMGNFYIQYDPKDGLYKMMEERDGAKFENIVHNFKERQMMVSYPKIDEDDTWYNLTEFVQMDKIRKIVRKDENQFSYVDSSMTTVQENELSDPAHSLNYTVINFKSREAIRPGHEMEDFLDKSYYLNTVMLQGIFKNSSNYFGELQFAFLNAMFFGNYGSSLQWHAMIELICSSATVPKHMLDKLDEILYYQIKTLPEQYSDILLNERVWNICLYSSFQKNSLHNTEKIMENKYPELL
7FNW_1_k12
0
-4.7
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6503
P96847
[C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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MSKGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKA...
5AQU_3_k12
0
-4.9
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124201623
P55254
[CH0][=Branch1][C][=OH0][CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][CH3][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][=N][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][BrH0][CH1][=CH1][Ring1][#Branch1][CH0][=Branch1]...
CN(c1c(N)n(Cc2ccc(Br)cc2)c(=O)[nH]c1=O)S(=O)(=O)c1ccccc1
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HHHHKRKGIILAGGSGTRLHPATLAISKQLLPVYDKPMIYYPLSTLMLAGIREILIISTPQDTPRFQQLLGDGSNWGLDLQYAVQPSPDGLAQAFLIGESFIGNDLSALVLGDNLYYGHDFHELLGSASQRQTGASVFAYHVLDPERYGVVEFDQGGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSPRGELEITDVNRAYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLENRQGLKVACPEEIAYRQKWIDAAQLEKLAAPLAKNGYGQYLKRLLTETVY
5FTV_2_k12
1
-8.5
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8117
P0AEP7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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AKMRAVDAAMYVLEKEGITTAFGVPGAAINPFYSAMRKHGGIRHILARHVEGASHMAEGYTRATAGNIGVCLGTSGPAGTDMITALYSASADSIPILCITGQAPRARLHKEDFQAVDIEAIAKPVSKMAVTVREAALVPRVLQQAFHLMRSGRPGPVLVDLPFDVQVAEIEFDPDMYEPLPVYKPAASRMQIEKAVEMLIQAERPVIVAGGGVINADAAALLQQFAELTSVPVIPTLMGWGCIPDDHELMAGMVGLQTAHRYGNATLLASDMVFGIGNRFANRHTGSVEKYTEGRKIVHIDIEPTQIGRVLCPDLGIVSD...
8BEO_4_k12
0
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4DY3_1_k12
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174
Q28943
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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9FCD_1_k12
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s620
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6VA8_1_k12
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124886
Q6NLB0
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6HJS_2_k12
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445675
Q16881
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1UAE_2_k12
1
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8117
Q5R5H1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5A19_2_k12
0
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4369116
Q8GQN9
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8FGD_3_k12
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1567
Q8CM25
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
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3AYC_5_k12
0
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s59
P11838
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6KHS_2_k12
1
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444205
P16426
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5KXH_3_k12
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174
Q6WVP7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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W7E3A0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8B57_6_k12
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439846
Q9ZGH7
[C@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@H](O)CO
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7YP5_1_k12
0
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6503
O95989
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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6KKH_1_k12
2
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8172
P0AEX9
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8DDL_2_k12
0
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20686550
P26361
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CCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1
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4G6G_1_k12
2
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30046310
P32357
[CH0][Branch1][=C][C@@H1][Branch1][=Branch2][N@+1][Branch1][C][H][Branch1][C][H][H][CH2][CH3][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=N][OH0][H]
CC[C@H]([NH3+])c1ccccc1O
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5R09_1_k12
0
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444205
G1UII1
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5OAD_3_k12
0
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78225628
P17597
[CH2][Branch1][=N][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCNC1CCCCC1
TdFdIdSdRdFdAdPlDpQdPkRdKfGlAlDlIvLlVvEvAlLcEvRvQvGvVaEqTeVaFeAeYePdGdGdAlScMvElIvHvQvAsLvTvRpSdSpSrIhRdNyVqLyPfRpHaElQcGlGrVlFlAlAqEqGlYqAqRlSlSfGvKaPaGgIeCyIeAfTeSaGaPrGrAlTvNsLnVvSvGsLqAlDlAcLaLqDlSlVtPqLyVeAyIeTyGgQaVaPaRvRvMcIpGpTvDpAdFdQrEhTdPpIsVcEvVvTcRvSvIsTwKlHeNeYeLeVdMpDaVsEqDcIsPlRqIvIsEvEvAsFnFvLsAcTnSpGq...
TFISRFAPDQPRKGADILVEALERQGVETVFAYPGGASMEIHQALTRSSSIRNVLPRHEQGGVFAAEGYARSSGKPGICIATSGPGATNLVSGLADALLDSVPLVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVMDVEDIPRIIEEAFFLATSGRPGPVLVDVPKDIQQQLAIPNWEQAMRLPGYMSRMPKPPEDSHLEQIVRLISESKKPVLYVGGGCLNSSDELGRFVELTGIPVASTLMGLGSYPADDELSLHMLGMHGTVYANYAVEHSDLLLAFGVRFDDRVTGKLEAFASRAKIVHIDIDSAEIGKNK...
1YI1_1_k12
0
-4.4
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156022518
Q8JUX6
[CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=OH0][=CH1][CH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][C@H1][C@@H1][Ring1][Ring1][CH2][OH0][CH2][Ring1][Branch1][=CH1][CH0][=CH0][Ring2][Ring1][Branch1][OH0][CH2][C@H1][Ring1][Branch1][CH0][=CH1][CH1][=CH1][CH0]...
CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc2c1OC[C@H]2c1cccc2[nH]ccc12
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GKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD
7OE8_2_k12
1
-8.8
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679
P60052
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
AdTfKkVkVkCwVwLwKdGfDpGdPpVkQtGwIiIwNiFwEdQdKpEdSdNlGgPkViKkViWwGtSkIiKaGpLaTaEfGfLkHwGfFkHwVwHaEcFaGqDdNcTvApGhCpTvSrAlGhPfHgFqNaPpLpSpRfKwHdGfGaPlKpDdEpEgRhHrVlGgDrLpGfNiVfTgAqDhKnDrGrVmAtDgVdStIgEiDhSsVsIaSdLcSdGdDpHsCrIsIaGrRhTkLiVfViHaErKaAgDqDcLrGlKpGpGpNdEpEcSnTrKgTpGsNpAsGhShRtLrAiCmGgVhImGhIgAdQd
ATKVVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQ
6SPK_1_k12
0
-2.2
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174
P80880
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5JRI_2_k12
0
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s792
P16219
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1UHI_1_k12
1
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1567
Q9Y3E1
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
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6G22_1_k12
0
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12435249
A0A172J1V3
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O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21
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8BGZ_2_k12
1
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s1045
P00953
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CN(CC1=CNC2NC(N)NC(N)C2=N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
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6PFG_1_k12
1
-8.1
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