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
s563
Q9SLN8
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][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][Branch1][NH0][CH2][CH0][Branch1][O][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][...
NC1=C2NCN([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C([C@H](N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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MAAASTEGVISNKQVILKDYVTGFPKESDMQLTTATTKLKLPEGSKGVLVKNLYLSCDPYMRSRMTKRAASFDAGSPIVGYGVAKVLESGDPKFKKGDLIWGMTGWEEYSVITSTESLFKIQHIDVPLSYYTGILGMPGMTAYAGFYEICNPKKGETVFVSAASGAVGQLVGQFAKLLGCYVVGSAGSKEKVDLLKNKFGFDNAFNYKEEPDLDAALKRYFPEGIDIYFENVGGVMLDAVLPNMRVHGRIAVCGLISQYNIDEGCHNLMYLIIKQVRMQGFLVFSYYHLYEKFLEMVLPAIKEGKLTYVEDVVEGLESAP...
6YUX_2_k12
1
-11
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25632809
K1KYT0
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AKYTEDQLTSWTKPPSDSEQTKLENSEKMVREAISSDEKLSKKTIETFGQGSYANNTNVRLNSDIDINVKYSDGFYFDLPKDKSREDFGITLTSYSYEEYKDDVENALVNKFGRSEVVRKDKCITVKENSYRVETDVVPTWDYRRYSENGNYVQGTKFKTDKGIWIDNYPKQHIANGISKNNNTARRFKRLTRLHRKLRYKMIDDGGNVSDNITSFLLECLVWNVPNRIMNDYDTWTERLKQSIIYLYNNTREESSCKEWGEVSELLYLFHGGRKWTSKDVNSYMVLLWNHLEFLEH
7X4G_1_k12
1
-7.8
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s678
P16442
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][=Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O
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MVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPSFYGSSREAFTYERRPQSQAYIPKDEGDFYYMGAFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVP
1R82_2_k12
2
-5.1
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92811
P0A405
[CH1][=Branch2][Ring1][O][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][CH2][CH0][=CH0][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][CH0][=Branch1][=Branch1][=CH0][Ring1][=Branch2][OH0][H][CH1][=CH1][CH1][=CH1][Ring1...
CC(=CCc1c(C)c(O)c2ccccc2c1O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
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RVVVDNDPVPTSFEKWAKPGHFDRTLARGPQTTTWIWNLHALAHDFDTHTSDLEDISRKIFSAHFGHLAVVFIWLSGMYFHGAKFSNYEAWLADPTGIKPSAQVVWPIVGQGILNGDVGGGFHGIQITSGLFQLWRASGITNEFQLYCTAIGGLVMAGLMLFAGWFHYHKRAPKLEWFQNVESMLNHHLAGLLGLGSLAWAGHQIHVSLPINKLLDAGVAAKDIPLPHEFILNPSLMAELYPKVDWGFFSPFFTFNWAAYSDFLTFNGGLNPVTGGLWLSDTAHHHLAIAVLFIIAGHMYRTNWGIGHSLKEILEAHKGP...
7M75_5_k12
1
-7.9
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s535
451439
[CH1][=CH1][CH0][=CH0][Branch1][#Branch1][CH1][=CH0][Ring1][=Branch1][OH0][CH3][C@@H1][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][C@@H1][Branch1][O][C@@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][CH3][CH1][NH0][Ring2][Ring1][=Branch2][CH1][Branch1][C][CH3][...
COC(=O)[C@H](C)[C@@H]1N[C@H](c2ccc(Cl)cc2)c2cc(OC)ccc2N2C(C)NNC12
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LSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGAHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD
4QEV_1_k12
1
-8.3
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5232593
P0DTD1
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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LPDGFYIRRMEEGDLEQVTETLKVLTTVGTITPESFCKLIKYWNEATVWNDKKIMQYNPMVIVDKRTETVAATGNIIIERKIIHELGLCGHIEDIAVNSKYQGQGLGKLLIDQLVTIGFDYGCYKIILDCDEKNVKFYEKCGFSNAGVEMQIRKSMSLPDGFYIRRMEEGDLEQVTETLKVLTTVGTITPESFCKLIKYWNEATVWNKIMQYNPMVIVDKRTETVAATGNIIIERKIIHELGLCGHIEDIAVNSKYQGQGLGKLLIDQLVTIGFDYGCYKIILDCDEKNVKFYEKCGFSNAGVEMQIR
1I12_1_k12
0
-3.4
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176
P06276
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6UR1_1_k12
0
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15906
Q95M18
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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1PQJ_1_k12
0
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8117
P23526
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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2YCN_3_k12
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162884050
Q8DIF8
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8GN0_7_k12
1
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3777159
P39075
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[NH3+]C(CO)(CO)CO
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5V28_1_k12
0
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107883
P71411
[NH0][Branch1][C][H][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][CH2][Ring2][Ring1][C]
CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
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RSLIVTTILEEPYVLFKKLYGNDRFEGYCIDLLRELSTILGFTYEIRLVEDGKYGAQDQWNGMVRELIDHKADLAVAPLAITYVREKVIDFSAPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVEDGATMTFFKKSKISTYDKMWAFMSSRRQSVLVKSNEEGIQRVLTSDYAFLMESTTIEFVTQRNCNLTQIGGLIDSKGYGVGTPMGSPYRDKIGIAILQLQEEGKLHMMKEKWWR
4BDO_1_k12
1
-7.6
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753
Q23760
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7M1I_2_k12
0
-2.6
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8117
P19139
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GKLSLQDVAELIRARACQRVVVMVGAGISTPSGIPDFRSPGSGLYSNLQQYDLPYPEAIFELPFFFHNPKPFFTLAKELYPGNYKPNVTHYFLRLLHDKGLLLRLYTQNIDGLERVSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRADVMADRVPRCPVCTGVVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGTSLEVEPFASLTEAVRSSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGVESLVELLGWTEEMRDLVQRETGKL
4BVE_2_k12
0
-2.9
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445395
P80457
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH0][Branch1]...
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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EKLFTPLKVGAVTAPNRVFMAPLTRLRSIEPGDIPTPLMGEYYRQRASAGLIISEATQISAQAKGYAGAPGLHSPEQIAAWKKITAGVHAEDGRIAVQLWHTGRISHSSIQPGGQAPVSASALNANTRTSLRDENGNAIRVDTTTPRALELDEIPGIVNDFRQAVANAREAGFDLVELHSAHGYLLHQFLSPSSNQRTDQYGGSVENRARLVLEVVDAVCNEWSADRIGIRVSPIGTFQNVDNGPNEEADALYLIEELAKRGIAYLHMSETDLAGGKPYSEAFRQKVRERFHGVIIGAGAYTAEKAEDLIGKGLIDAVAF...
3P62_1_k12
1
-10.8
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6A6Y_2_k12
0
-1.8
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174
P80030
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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DLGKKLLEAARAGQDDEVRILMANGADVNAADDVGVTPLHLAAQRGHLEIVEVLLKYGADVNAADLWGQTPLHLAATAGHLEIVEVLLKNGADVNARDNIGHTPLHLAAWAGHLEIVEVLLKYGADVNAQDKFGKTPFDLAIDNGNEDIAEVLQKAAGGGSGGGGDVNAYDEVGWTPLHRAAWGHLELVEKLLKNGADVNAADIDGYTPLHLAAFSGHLEIVEVLLKYGADVNADDQAGFTPLHLAAIFGHLEIVEVLLKNGADVNAQDKFGKTPFDLAIDNGNEDIAEVLQKASKGEELFTGVVPILVELDGDVNGHKF...
5MA9_2_k12
0
-3.2
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439709
O93779
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3S7Z_1_k12
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679
P37355
[OH0][=S@][Branch1][C][CH3][CH3]
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7A21_1_k12
0
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s179
P18031
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1PKK_2_k12
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s10
Q01063
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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EQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWY...
3SL3_4_k12
0
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10240946
A7LXS9
[NH0][Branch1][C][H][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][CH2][Ring1][=C]
OC[C@H]1CNC[C@@H](O)[C@H]1O
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SDFNNGWKFTLSDSVCYSFVNYNPSSWKTVNLPHDWSVDLPFESTAEGCTGFLKGGIGWYSKTFDTPDNFVDKKCYIVFDGVYNNSEYWINGRKLGFHPYGYSPFFYDISDYLNPKGQENRISVRIDHSRYADSRWYTGSGIYRETQLIFTDKLHIPVWGTFVTTPVVSSERATVNIEVRVKNDYSGPRAGEVRTSYFDSKNKKVGEKLTSFLIEAGKEMKINQSVEISNPSLWDVDSPSMYLAKSEILVDGNVVDTKETPFGIRSIKFDAKKGFFLNGKNMKIKGVCLHHDASMIGAALVEDVWRRRLQTLKDGGCNAI...
5T9G_2_k12
2
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s525
P45481
[CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1][NH0][Branch1][C][H][CH1][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][NH0][Branch1][C][H][CH2][Ring1][P]
NC(=O)C1=CNC(C(F)(F)F)NC1
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5RZN_2_k12
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174
Q5S7A8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6MW5_1_k12
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s694
P31645
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Oc1ccccc1CNC1Nc2ccccc2N1
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7H2I_1_k12
2
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s734
505437
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OS(O)(O)CCN1CCNCC1
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2AMB_4_k12
0
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5288845
A7GRM0
[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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3A1U_1_k12
0
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174
Q8CDM1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5A5N_2_k12
0
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174
P49761
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6FT7_1_k12
0
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10614514
P01040
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C[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
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8DL2_3_k12
0
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174
P12044
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3VTF_1_k12
0
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s59
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5232593
Q57923
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3L5O_1_k12
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5232593
Q6P988
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243
Q8I6V3
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(O)c1ccccc1
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5U97_1_k12
0
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679
Q5R7D3
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7R2J_1_k12
0
-2.4
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s659
Q5JIY3
[NH0][Branch1][C][H][CH1][=CH1][CH1][Branch2][Ring1][=Branch1][CH0][=CH0][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Ring1][#Branch2][ClH0][NH0][Branch1][C][H][CH1][Ring2][Ring1][Ring1][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH1][=CH0][Branch1][N][NH0][CH2][CH2][N...
CC(C)C1=C(C2C=CNC(NC3C=CC(N4CCNCC4)=CN3)N2)C(Cl)NN1
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DQQYECVAEIGEGAGKVFKARDLKNGGRFVALKRVRPLSTIREVAVLRHLETFEHPNVVRLFDVCTKLTLVFEHVDQDLTTYLDKVPEPGVPTETIKDMMFQLLRGLDFLHSHRVVHRDLKPQNILVTSSGQIKLADFGLAVTLWYRAPEVLLQSSYATPVDLWSVGCIFAEMFRRKPLFRGSSDVDQLGKILDVIGLPGEEDWPRDVALPRQAFHKSAQPIEKFVTDIDELGKDLLLKCLTFNPAKRISAYSALSHPYFQ
3NUX_1_k12
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PTLQRDVAIVGAGPSGLAAATALRKAGLSVAVIEARDRVGGRTWTDTIDGAVLEIGGQWVSPDQTALISLLDELGLKTFERYREGESVYISSAGERTRYTGDSFPTNETTKKEMDRLIDEMDDLAAQIGAEEPWAHPLARDLDTVSFKQWLINQSDDAEARDNIGLFIAGGMLTKPAHSFSALQAVLMAASAGSFSHLVDEDFILDKRVIGGMQQVSIRMAEALGDDVFLNAPVRTVKWNESGATVLADGDIRVEASRVILAVPPNLYSRISYDPPLPRRQHQMHQHQSLGLVIKVHAVYETPFWREDGLSGTGFGASEV...
2YG4_3_k12
1
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753
P27708
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KLVRLPGLIDVHVHLREPGGTHKEDFASGTAAALAGGITMVCAMPNTRPPIIDAPALALAQKLAEAGARCDFALFLGASSENAGTLGTVAGSAAGLKLYLNETFSELRLDSVVQWMEHFETWPSHLPIVAHAEQQTVAAVLMVAQLTQRSVHICHVARKEEILLIKAAKARGLPVTCEVAPHHLFLSHDDLERLGPGKGEVRPELGSRQDVEALWENMAVIDCFASDHAPHTLEEKCGSRPPPGFPGLETMLPLLLTAVSEGRLSLDDLLQRLHHNPRRIFHLPPQEDTYVEVDLEHEWTIPSHMPFSKAHWTPFEGQKV...
8PBM_2_k12
0
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134230898
Q9NR97
[NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][N][C@@H1][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][CH1][=CH0][Ring1][=N][CH0][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][=CH0][Ring2][Ring1][Ring2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][#Branch...
COc1ccc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)cc1OC
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RSYPCDEKSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITNESFQGLQNLTKINLNHNPNGLNITDGAFLNLKNLRELLLEDNQLPQIPSGLPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNCEKTNIEDGVFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFKGLINLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLNLSSTSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEILDLSFNYIKGSYPQHINISRNFSKLLSLR...
6V9U_4_k12
1
-10.6
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444205
P0DOX5
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8FI9_1_k12
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146261
Q38946
[CH2][C@@H1][Branch1][C][CH3][OH0][Ring1][Ring2]
C[C@@H]1CO1
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4GSJ_1_k12
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s182
Q8T6T2
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4QJ1_2_k12
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66691071
Q4WAW9
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4PBR_1_k12
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8200
Q2YYX7
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6U0O_1_k12
0
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8200
P00698
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OCCOCCOCCOCCO
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6WIC_3_k12
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447315
Q94AT3
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6OZK_3_k12
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s203
O75716
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6JVT_1_k12
1
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6145
P52333
[CH0][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=Branch1][C][=OH0][NH0][Branch1][C][H][H]
NC(=O)Nc1ccccc1
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TIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMVPALSRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWSGS
4I6Q_1_k12
2
-6.7
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446875
O59834
[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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4PUD_1_k12
2
-5.3
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174
P09546
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1HX0_1_k12
0
-2.7
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O95831
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8172
P17597
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5OL1_3_k12
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176
P78417
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1OOG_1_k12
0
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447315
D0C8Z9
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5X9M_2_k12
0
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284
Q5R6Y2
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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MNPSTTQARVVVDELIRGGVRDVVLCPGSRNAPLAFALQDADRSGRIRLHVRIDERTAGYLAIGLAIGAGAPVCVAMTSGTAVANLGPAVVEANYARVPLIVLSANRPYELLGTGANQTMEQLGYFGTQVRASISLGLAEDAPERTSALNATWRSATCRVLAAATGARTANAGPVHFDIPLREPLVPDPEPVTPPGRPAGKPWTYTPPVTFDQPLDIDLSVDTVVISGHGAGVHPNLAALPTVAEPTAPRSGDNPLHPLALPLLRPQQVIMLGRPTLHRPVSVLLADAEVPVFALTTGPRWPDVSGNSQATGTRAVTTGA...
5ESO_2_k12
0
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s10
Q06124
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COc1cccc([C@H]2NNC3N(Cc4ccccc4Cl)C(=O)c4ccccc4N32)c1O
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SRRWFHPNITGVEAENLLLTRGVDGSFLARPSNPGDFTLSVRRNGAVTHIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKGDVIELKYPLNCADPTSERWFHGHLEKLLTEKGKHGSFLVRESPGDFVLSVRTGSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIESRVRELSKLQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPPVSDYINANIIMPPKKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKS...
6BMU_3_k12
1
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10176355
P05618
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90655273
P39517
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OS(O)(O)CCN1CCOCC1
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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDV...
6GVN_2_k12
2
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176
P12821
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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DDVVIVTCAITGAIHTPSMSPYLPVTPDQIVEEAVKAAEAGAGMVHIHARDPKDGRPTTDVEVFRYICREIKKQSDVVINVTTGGGGTLGIPVEERAKVVPALKPEIATFNMGSMNFAIHPLLKKYKEFKYDWEPEYLEMTRDIVFRNTFKDLEALSRIFKENDTKPELECYDIGQIYNTAFMFHEGYLEPPLRLQFIHGILGGIGTAVEDVLFMKQTADRLIGRENYTWSLVGAGRFQMPLGTLAVIMGGDVRVGLEDSLYIERGKLAKSNAEQVEKMVRIVKELGKRPATPDEVREILGLKGKERVNFDDVVIVTCAI...
3LOT_1_k12
0
-2.6
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753
Q9KQH9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4UVZ_2_k12
0
-2.7
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753
Q5TJG6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4QEU_1_k12
0
-3.5
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s236
Q86U86
[CH1][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][CH1][CH0][Ring1][Branch2][=CH0][Branch1][Branch1][CH2][CH2][CH2][CH3][NH0][Branch1][C][H][NH0][Ring1][#Branch2][H]
CCCCC1=C2c3ccccc3C(=O)OC2NN1
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YMTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIKKPMDMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALVLHKVLLETRRDLMTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIKKPMDMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALVLHKVLLETRRD
5HRX_1_k12
1
-8.6
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s649
P02945
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CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O
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MEIKETYDFSSIVDLWNKNIGTVYPMNLELFKQNYINDRQRKKIMGAFNGEILIGFVIYKQWTYKSGSLKPNHKIGYINSIIVDINFRHQGIGTKLLDAAEEELINSGVKILRCGSDTYHFFPGIPLECLPSEEFFLVRGYKMQDYFYDLIGDVSKVDFKKPSIKDGFKVNVMKPEDRKGLFEFLEKSFSGRWLEEFIEFFQVGMKERDIVLIKYKTSVIGFSHIYDNKSSFIGPPIYWKALLGHNYGGLGPIGIDKTYRKQGLGRLLLYESLQILKKREVKKMVINWTEKDIINFYGRFNFMPWKAYRKATKEVK
5KGA_5_k12
1
-9.1
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8172
P11922
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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7NRG_1_k12
0
-3
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679
P48842
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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8CKS_2_k12
0
-2.5
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115255
443142
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1CFV_1_k12
1
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8117
Q13627
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7ZH8_2_k12
0
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761631
Q9X5T6
[CH0][=CH0][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][C@H1][Branch1][P][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2][NH0][Branch1][C][H][CH0][Ring2][Ring1][=Branch1][=CH1][CH1][=CH1][Ring2][Ring1][Branch2]
Oc1ccc(C2Nc3cccc4cccc(c34)N2)cc1O
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PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ
2YHD_2_k12
2
-6.1
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s650
Q07889
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5ZYJ_2_k12
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s665
A7LXT7
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5WIO_1_k12
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15600
P0AEX9
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
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7VGU_2_k12
0
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s698
P28720
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3F8A_1_k12
2
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679
P35992
[OH0][=S@@][Branch1][C][CH3][CH3]
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6EIY_2_k12
0
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73330332
P56817
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4JCH_1_k12
1
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Q47CX0
[OH0][=CH0][Branch1][Ring2][OH0][CH2][CH3][C@H1][Branch1][C][CH3][CH3]
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8C2E_1_k12
0
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137088
B8NM79
[CH1][Branch1][Ring1][OH0][H][=CH1][OH0][H]
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2QE9_1_k12
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174
J9VYP5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6I2V_1_k12
0
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177
Q49775
[CH1][=Branch1][C][=OH0][CH3]
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4CG4_2_k12
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s651
P58154
[CH0][=Branch1][C][=OH0][Branch1][O][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH3]
CC=CCCCCCCCC(=O)OC[C@H](O)CO
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5OLV_2_k12
0
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174
Q9C8W3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6CF3_1_k12
0
-3
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439427
P21589
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440552
P33183
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8R8C_2_k12
2
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174
P27756
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6PI0_1_k12
0
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284
P19582
[CH1][=Branch1][C][=OH0][OH0][H]
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5XDF_2_k12
0
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s89
P32914
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2GQF_1_k12
1
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447063
P0C0Y9
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2J8C_9_k12
2
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98715666
P00374
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3NQA_1_k12
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176
Q07982
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1RYD_2_k12
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8117
Q04771
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3SJL_2_k12
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8117
P9WPP3
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6T0F_1_k12
0
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444147
P27907
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CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
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1A4Q_1_k12
1
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s748
O60885
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CC1=C(Nc2cccc(NS(=O)(=O)C(C)(C)C)c2)NC(Nc2ccc(N3CCN(C)CC3)cc2)NC1
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5F5Z_1_k12
1
-8.7
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s848
P00734
[CH2][C@H1][Branch1][N][OH0][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@@H1][Branch1][N][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][=N][CH2][OH0][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][OH0][Ring2][Ring1][=C]
O[C@H]1[C@H](OS(O)(O)O)[C@@H](OS(O)(O)O)CO[C@@H]1COS(O)(O)O
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VDICTAKPRDIPMNPMCIYRSPQKIPEATNRRVWELSKANSRFATTFYQHLADSKNDNDNIFLSPLSISTAFAMTKLGACNDTLQQLMEVFKFDTISEKTSDQIHFFFAKLNCRLYRKANKSSKLVSANRLFGDKSLTFNETYQDISELVYGAKLQPLDFKENAEQSRAAINKWVSNKTEGRITDVIPSEAINELTVLVLVNTIYFKGLWKSKFSPENTRKELFYKADGESCSASMMYQEGKFRYRRVAEGTQVLELPFKGDDITMVLILPKPEKSLAKVEKELTPEVLQEWLDELEEMMLVVHMPRFRIEDGFSLKEQL...
1SR5_8_k12
2
-5.1
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753
P9WMC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3ZSN_2_k12
0
-3.9
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s97
P00918
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5ODR_3_k12
1
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174
Q9UKK9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3R6J_1_k12
0
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