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
753
Q9Y5Y4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GMKIAILGAMSEEITPLLETLKDYTKIEHANNTYYFAKYKDHELVLAYSKIGKVNSTLSASVMIEKFGAQVLLFTGVAGAFNPELEIGDLLYATKLAQYDLDITAFGHPLGFVPGNEIFIKTDEKLNNLALEVAKELNIKLRAGIIATGDEFICDEAKKAKIREIFNADACEMEGASVALVCDALKVPCFILRAMSDKAGEKAEFDFDEFVINSAKISANFVLKMCEKLMKIAILGAMSEEITPLLETLKDYTKIEHANNTYYFAKYKDHELVLAYSKIGKVNSTLSASVMIEKFGAQVLLFTGVAGAFNPELEIGDLLY...
6AYQ_2_k12
0
-3
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5288834
P00396
[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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6PTV_1_k12
0
-4.6
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92332561
P16442
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2]...
O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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1ZI5_3_k12
2
-6.1
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439709
O93740
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5288845
P01857
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][C][CH3][OH0][H]
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5O4E_8_k12
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2734707
P13516
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s27
Q15738
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6JKH_1_k12
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s619
P27487
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2QT9_3_k12
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753
Q9I685
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EVQLVESGGGLVQPGGSLRLSCAASGSVFKINVMAWYRQAPGKGRELVAGIISGGSTSYADSVKGRFTISRDNAKNTLYLQMNSLRPEDTAVYYCAFITTESDYDLGRRYWGQGTLVTVSS
7XL0_1_k12
0
-2.3
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447053
Q5RGJ8
[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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7SJ2_1_k12
0
-3.2
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174
P50429
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6B1V_3_k12
0
-2.3
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78798
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P0CT90
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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4KNK_2_k12
0
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679
P31012
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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Q9Y2J2
[OH0][=S@][Branch1][C][CH3][CH3]
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5RZ3_1_k12
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s48
P42829
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7U0O_2_k12
1
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s684
Q9R6X3
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5I5L_1_k12
1
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4468930
Q9SP37
[N@@+1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
C[N+](CO)(CO)CO
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TRDQNGTWEMESNENFEGYMKALDIDFCTRKCAVRLTQTKVIDQDGDNFKDKTTSTFRNYDVDFTVGVEFDEYTKSLDNRHVKALVTWEGDVLVCVQKGEKENRGWKKWIEGDKLYLELTCGDQVCRQVFKKKTRDQNGTWEMESNENFEGYMKALDIDFCTRKCAVRLTQTKVIDQDGDNFKDKTTSTFRNYDVDFTVGVEFDEYTKSLDNRHVKALVTWEGDVLVCVQKGEKENRGWKKWIEGDKLYLELTCGDQVCRQVFKKK
6WNJ_1_k12
0
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176
Q9AGG3
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5F44_1_k12
0
-2.5
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s1080
Q7NDN8
[C@H1][Branch2][Ring1][=Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][N][OH0][CH2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][OH0][H][Branch1][P][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH...
CCCCC=CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
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VSPPPPIADEPLTVNTGIYLIECYSLDDKAETFKVNAFLSLSWKDRRLAFDPVRSGVRVKTYEPEAIWIPEIRFVNVENARDADVVDISVSPDGTVQYLERFSARVLSPLDFRRYPFDSQTLHIYLIVRSVDTRNIVLAVDLEKVGKNDDVFLTGWDIESFTAVVKPANFALEDRLESKLDYQLRISRQYFSYIPNIILPMLFILFISWTAFWSTSYEANVTLVVSTLIAHIAFNILVETNLPKTPYMTYTGAIIFMIYLFYFVAVIEVTVQHYLKVESQPARAASITRASRIAFPVVFLLANIILAFLFFVSPPPPIAD...
3EAM_1_k12
2
-6.3
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8117
Q9U419
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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3G0M_1_k12
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753
Q5J1R4
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6ZHZ_3_k12
0
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46912134
P07700
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3OQF_1_k12
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s4
Q58622
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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3DDJ_2_k12
1
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31291
P11838
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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7OWU_3_k12
1
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174
K5BDL0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8B1Z_3_k12
0
-2.8
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753
P06276
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6R6W_5_k12
0
-2.9
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90655273
P23724
[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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TTIAGLVFQDGVILGADTRATNDSVVADKSCEKIHFIAPKIYCCGAGVAADAEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICDIQEEQFNPYGDNGGTILGIAGEDFAVLAGDTRNITDYSINSRYEPKVFDCGDNIVMSANGFAADGDALVKRFKNSVKWYHFDHNDKKLSINSAARNIQ...
6HVV_1_k12
0
-4.8
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8117
P36837
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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7N1R_2_k12
0
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311
O08967
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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4KAX_3_k12
0
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s674
Q6P9V9
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4L80_1_k12
1
-7.2
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753
Q8CM25
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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174
P04058
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7KYJ_2_k12
0
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176
P29473
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3N6E_3_k12
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753
P29474
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6JRA_1_k12
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984
P02699
[CH2][Branch1][=Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC=O
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3PXO_6_k12
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64960
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753
Q9W0Y8
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5M3Q_1_k12
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176
Q9RUG0
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MRPDLSRVPGVLGEIARKRASEVAPYPLPEPPSVPSFKEALLRPGLSVIAEVKRQSPSEGLIREVDPVEAALAYARGGARAVSVLTEPHRFGGSLLDLKRVREAVDLPLLRKDFVVDPFMLEEARAFGASAALLIVALLGELTGAYLEEARRLGLEALVEVHTERELEIALEAGAEVLGINNRDLATLHINLETAPRLGRLARKRGFGGVLVAESGYSRKEELKALEGLFDAVLIGTSLMRAPDLEAALRELVG
1VC4_1_k12
0
-2.3
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67215
P75811
[CH1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][S][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][=Branch2][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][=Branch2]
CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1
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PERRQRIIDAAIRVVGQKGIAGLSHRTVAAEADVPLGSTTYHFATLDDLMVAALRQANEGFARVVAAHPALSDPEADLSGELARVLGEWLGGDRTGVELEYELYLAALRRPALRPVAAEWAEGVGALLAARTDPTTARALVAVLDGICLQVLLTDTPYDEEYAREVLTRLIPV
3HTI_1_k12
1
-11.7
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8200
P12830
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7STZ_4_k12
0
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s983
Q7YR43
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6FIL_1_k12
1
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s674
O00602
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6XKG_6_k12
1
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753
P05024
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ERDAFDTLFDHAPDKLNVVKKTLITFVNKHLNKLNLEVTELETQFADGVYLVLLMGLLEGYFVPLHSFFLTPDSFEQKVLNVSFAFELMQDGGLEKPKPRPEDIVNCDLKSTLRVLYNLFTKYRNVE
2VZD_3_k12
0
-2.8
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s171
Q9Z148
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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IRTEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGELISDAEADVREDDSYLFDLGEVYCIDARYYGNISRFINHLCDPNIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSYFTCQCGSEKCKHSAEAIALEQS
4NVQ_2_k12
1
-7.3
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s556
Q5RB23
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NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1C=CCNC1
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5WIL_1_k12
1
-9.1
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8117
A2SXS5
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5DB2_2_k12
0
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s68
P29476
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7TW8_1_k12
2
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767
Q57IS0
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
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7C0S_4_k12
0
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174
P28720
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EVQLVESGGGLVKPGGSLRLSCAASGFAFSTYAMSWVRQAPGKGLEWVSSISESSSYTYYTDSVKGRFTISRDNAKKSLFLHMNSLRAEDTAVYYCARSDGLSMIAAPFDYWGQGARVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPEIVLTQSPATLSLSPGERATLSCRTSQSLSISLVWYQQKPGQAPRLLISDASNRAPGIPARFSASGSGTDFTLTISSLEPEDFAVYYCQQRSNWPPIT...
7UVH_1_k12
0
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s229
Q9Y251
[CH2][Branch1][O][CH2][CH2][CH2][NH0][Branch1][C][H][CH2][SH0][H][CH2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
SCNCCCCCCc1ccccc1
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4OYQ_1_k12
2
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444205
O15178
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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DKICLGHHAVSNGTKVNTLTERGVEVVNATETVERTNTPRICSKGKRTVDLGQCGLLGTITGPPQCDQFLEFSADLIIERREGSDVCYPGKFVNEEALRQILRESGGIDKEPMGFTYNGIRTNGATSACRRSGSSFYAEMKWLLSNTDNAAFPQMTKSYKNTRESPAIIVWGIHHSVSTAEQTKLYGSGNKLVTVGSSNYQQSFVPSPGARPQVNGQSGRIDFHWLILNPNDTVTFSFNGAFIAPDRASFLRGKSMGIQSRVQVDANCEGDCYHSGGTIISNLPFQNIDSRAVGKCPRYVKQRSLLLATGMKNVPE
6D7U_1_k12
0
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P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4V35_2_k12
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107
Q02899
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311
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1FUQ_2_k12
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s735
P0AEK6
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1DFH_1_k12
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185698
R9RL27
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OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
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5D9Z_1_k12
2
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s170
P19549
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Ring2][CH2][CH1][=OH0][CH2][CH2][Ring2][Ring1][C]
O=CCN1CCN(CCS(O)(O)O)CC1
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4DKQ_3_k12
0
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32838
Q8L940
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][H]
NC(N)=[NH2+]
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6RGK_3_k12
0
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53393807
P00698
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][Branch2][CH1][=CH0][Branch1][=C][CH0][=CH0][Branch1][Ring2][CH2][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][=Branch2][CH1][=CH1][Ring1][P]
O=c1[nH]ccc2cc(-c3ccccc3CO)ccc12
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3SC1_2_k12
1
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802
Q3YU01
[NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][#C]
O=C(O)Cc1c[nH]c2ccccc12
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6ENI_1_k12
1
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5232593
P0AEX9
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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3PGF_1_k12
0
-3
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8117
A4U7A6
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7JLG_1_k12
0
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753
O95831
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4N8S_4_k12
0
-3.2
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s681
P21836
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CN1CN([C@@H]2O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)N2
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ITMDEEVIFETPRELISIKRIKDIPRSKDTHVFAACITSDGYPLIGARRTSFAFQAILSQQNSDSIFRVSTKLLRFMYYNELREIFRRLRKGSINNIDPHFEELILLGGKLDKKESIKDCLRRELKEESDERITVKEFGNVILKLTTRDKLFNKVYIGYCMACFINQSLEDLSHTSIYNVEIRKIKSLNDCINDDKYEYLSYIYNMLVNS
7SEZ_1_k12
1
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444205
P00533
[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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7LFS_1_k12
2
-5.5
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s618
P55245
[CH1][=CH0][Branch2][Ring2][Ring2][CH0][=CH1][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][#Branch1][NH0][Branch1][C][H][CH1][Branch1][=C][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][CH3][CH2][Ring1][#Branch1][NH0][Ring1][=N][H][CH1][=CH0][Branch1][C][FH0][CH0][Branch2][Ring2][C][CH2][NH0][Branch2][Ring1][N][CH0][=Br...
CN1CC(C2NC3=C(N2)C(c2ccc(CNC(=O)[C@H]4NC(C(C)(C)C)NO4)c(F)c2)=CCN3)=CN1
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YGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
7KXL_2_k12
1
-11.3
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s724
P00396
[CH2][Branch1][O][CH2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCCN1CCOCC1
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5ZH2_3_k12
0
-3.7
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174
A0JUZ7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6NCJ_1_k12
0
-2.2
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s637
P04191
[CH1][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][Ring2][CH2][CH1][=OH0][C@@H1][Branch1][#C][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][CH3][OH0][H][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][#Branch2][H]
C[C@@H](O)[C@H](N)[C@H]1NC(Cc2ccc(O)cc2)C(=O)N1CC=O
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SSRRKWNKTGHAVRAIGRLSSLENVYIKADKQKNGIKANFKIRHNIEDGGVQLAYHYQQNTPIGDGPVLLPDNHYLSVQSKLSKDPNEKRDHMVLLEFVTAAGITLSKGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTLVQCFSRYPDHMKQHDFFKSAMPEGYIQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNTRDQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGDGTIDFPEFLTMMA...
4IK9_1_k12
1
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64960
P43317
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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3X2H_2_k12
0
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440641
P25081
[C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][Ring2][Ring1][Branch1]
O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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3H1Y_2_k12
2
-5.2
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679
Q9Y468
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5QGL_1_k12
0
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28557
P15121
[CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][Ring2][Ring1][C]
C1COCCOCCOCCOCCOCCO1
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6BU0_3_k12
0
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s63
P49748
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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SNKKTKLIHGGHTTDDYTGAVTTPIYQTSTYLQDDIGDLRQGYEYSRTANPTRSSVESVIATLENGKHGFAFSSGVAAISAVVMLLDKGDHIILNSDVYGGTYRALTKVFTRFGIEVDFVDTTHTDSIVQAIRPTTKMLFIETPSNPLLRVTDIKKSAEIAKEHGLISVVDNTFMTPYYQNPLDLGIDIVLHSATKYLGGHSDVVAGLVATSDDKLAERLAFISNSTGGILGPQDSYLLVRGIKTLGLRMEQINRSVIEIIKMLQAHPAVQQVFHPSIESHLNHDVHMAQADGHTGVIAFEVKNTESAKQLIKATSYYTL...
7MCT_2_k12
0
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s681
P01857
[CH3][C@H1][Branch2][Ring1][#C][CH2][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH1][=CH1][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH0][=Branch1][C][=OH0][C@][Branch1][...
COC(C)(C)C(=O)CC[C@@H](C)CC=C[C@H](C)CCC[C@H](C)CC=CC=C(C)CCC=C(C)CCC[C@H](C)CCC=C(C)C
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1E6D_4_k12
1
-9.9
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753
O60674
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6WTP_2_k12
0
-2.7
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1110
P01889
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
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7C8H_2_k12
0
-4.4
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s189
P9WFK7
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6RK0_1_k12
1
-11.1
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753
P31224
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MDPEVTEDGTLELFIRYESKDYINVPTPKVYLNDWTTRERLPIKYNTVQRSKDQLFKSTLTIKDTCYSSSLWAKSKRNAEQSAAMVALEIIGIKTPQSTAS
8B02_2_k12
0
-2.4
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174
Q04771
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6S9P_1_k12
0
-2
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s630
P02919
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7YXZ_1_k12
1
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5288834
Q07982
[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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5N3B_2_k12
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702
Q5RBU9
[OH0][Branch1][C][H][CH2][CH3]
CCO
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6URJ_1_k12
0
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174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5UXW_1_k12
0
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985
Q5REL6
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7A79_1_k12
2
-6.7
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86340285
P02791
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4O8F_1_k12
1
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445395
P28720
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2Z6I_1_k12
1
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s108
P19156
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CCc1cc(C2=CCNC=C2)cc(CC)c1Nc1cccc(CN2CCCOCC2)c1C(=O)O
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8IT9_2_k12
1
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Q92PX0
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6HMN_1_k12
1
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32838
P05091
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H]
NC(N)=[NH2+]
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1ZUM_2_k12
0
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174
P14779
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7USG_1_k12
0
-1.6
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753
P21589
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdWdEkLaTkIeLkHeTaNeDaVlHaSqRlLqEdQwTdSaElDvSlSfKhCdVdDpAvSqRwCtMfGfGhVlAlRlLvFlTlKvVlQvQvIvRvRvApEdPqNfVyLaLyLeDyAaGeDnQpYaQfGfTdIlWcFcTvVpYlKlGqAlEvVvAqHvFsMcNvAvLsRvYhDaAeMyAeLyGeNlHrEcFcDaNvGeVpEvGsLnIvEpPrLpLlKvErAhKpFhPaIyLaSaAqNfIkSaAfSdGdPpLvAcSvQvIcSpGpLsYhLyPqYwKdVwLdPdVtGpDnEaViVeGiIeVgGeYhTySaKqEcTsPlFqLfSh...
PWELTILHTNDVHSRLEQTSEDSSKCVDASRCMGGVARLFTKVQQIRRAEPNVLLLDAGDQYQGTIWFTVYKGAEVAHFMNALRYDAMALGNHEFDNGVEGLIEPLLKEAKFPILSANISASGPLASQISGLYLPYKVLPVGDEVVGIVGYTSKETPFLSNPGTNLVFEDEITALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHSNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKIEFDERGNVISSHGNPILLDSSIPEDPSIKADINKWRIKLDDYSTQELGKTIVY...
7PA4_1_k12
0
-3.9
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