Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
174
P15090
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6Z7T_1_k12
0
-3.3
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174
Q9Y2J2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5RYV_1_k12
0
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679
P42212
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5FLJ_1_k12
0
-2.3
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s724
P40337
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8BDL_1_k12
1
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92209620
Q08DD1
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4DGZ_1_k12
1
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263
Q9AQM4
[CH2][Branch1][Ring1][CH2][CH3][CH2][OH0][H]
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8HGW_2_k12
0
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444205
P0DTC1
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4H1S_1_k12
0
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64960
P54646
[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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7FFW_3_k12
0
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s413
P45481
[NH0][Branch2][Ring1][Ring2][CH0][=CH1][CH0][Branch1][#Branch2][OH0][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH1][CH1][=CH1][Ring1][O][NH0][Branch1][C][H][CH1][Branch2][Ring1][Branch1][CH1][NH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH1][=CH1][Ring1][N][CH0][=Bran...
CC1=CC(=O)C(C2C=CNN2c2ccccc2)NN1c1cccc(OC(F)(F)F)c1
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GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE
5SK4_1_k12
1
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s706
P00374
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][C@H1][Branch2][Ring1][C][NH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Bra...
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(N)=[NH2+]
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RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTD...
6HCX_2_k12
1
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444205
P0A2K1
[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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ESACTLQSETHPPLTWQKCSSGGTCTQQTGSVVIDANWRWTHATNSSTNCYDGNTWSSTLCPDNETCAKNCCLDGAAYASTYGVTTSGNSLSIGFVTQSAQKNVGARLYLMASDTTYQEFTLLGNEFSFDVDVSQLPCGLNGALYFVSMDADGGVSKYPTNTAGAKYGTGYCDSQCPRDLKFINGQANVEGWEPSSNNANTGIGGHGSCCSEMDIWQANSISEALTPHPCTTVGQEICEGDGCGGTYSDNRYGGTCDPDGCDWNPYRLGNTSFYGPGSSFTLDTTKKLTVVTQFETSGAINRYYVQNGVTFQQPNAELGS...
4D5Q_2_k12
0
-4.2
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s632
P28845
[C@@H1][Branch2][Ring2][Branch1][NH0][Branch2][Ring1][S][CH0][=Branch1][C][=OH0][OH0][C@H1][CH2][C@@][Branch2][Ring1][C][CH2][CH2][NH0][Branch1][=Branch2][S@][=Branch1][C][=OH0][Branch1][C][CH3][=OH0][CH2][CH2][Ring1][#Branch2][CH2][Ring1][=N][H][Branch1][#Branch1][CH2][C@@H1][Branch1][C][CH3][CH3][CH0][Branch2][Ring1]...
CC(C)C[C@@H](NC(=O)OC1CC2(CCN(S(C)(=O)=O)CC2)C1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
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7T40_2_k12
1
-8
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s560
P00734
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=C...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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6AOG_2_k12
1
-11
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32838
P30405
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H]
NC(N)=[NH2+]
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6A4N_1_k12
0
-3
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18609349
Q47453
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CC(=O)N[C@H]1CO[C@H](CO)[C@H](O)[C@@H]1O
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6XT1_3_k12
2
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444205
P33981
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4OC3_1_k12
0
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753
P17802
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1MUD_1_k12
0
-2.9
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753
P05202
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3PDB_1_k12
0
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s99
P33038
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TMRGLLVGRMQPFHRGHLQVIKSILEEVDELIICIGSAQLSHSIRDPFTAGERVMMLTKALSENGIPASRYYIIPVQDIECNALWVGHIKMLTPPFDRVYSGNPLVQRLFSEDGYEVTAPPLFYYSGTEVRRRMLDDGDWRSLLPESVVEVIDEINGVERIKHLAKK
4YP5_1_k12
1
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s872
P11959
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][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][=C][NH0][C@@H1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1]...
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)NCN[C@H]43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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AIETETLVVGAGPGGYVAAIRAAQLGQKVTIVEKGNLGGVCLNVGCIPSKALISASHRYEQAKHSEEMGIKAENVTIDFAKVQEWKASVVKKLTGGVEGLLKGNKVEIVKGEAYFVDANTVRVVNGDSAQTYTFKNAIIATGSRPIELPNFKFSNRILDSTGALNLGEVPKSLVVIGGGYIGIELGTAYANFGTKVTILEGAGEILSGFEKQMAAIIKKRLKKKGVEVVTNALAKGAEEREDGVTVTYEANGETKTIDADYVLVTVGRRPNTDELGLEQIGIKMTNRGLIEVDQQCRTSVPNIFAIGDIVPGPALAHKAS...
1EBD_1_k12
1
-12.7
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s597
Q95460
[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
EdAvVlKvKvWvVvNvKcIqIvEqEvNaIqIkAeVwFeAaKaTdEpCgPvYqCqIvKvAqIvSvIvLcKcGvYlNvLrNvSvHrMyHdVyEhNhIlEvKpNdPpDcMlAvNvInQlAvYvLlKcEvLqTaGvKgSsSdVdPgRwIiFhIgNsKnDhVgVqGgGtCsDvDsLvVvKvEcNvDvEvGvKnLvKvEvRsLcQvKvLvGvLsVhNd
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4MZC_1_k12
0
-4.4
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8063
829966
[CH2][Branch1][Ring1][CH1][=OH0][CH2][CH2][CH3]
CCCCC=O
CdHvPpQvGdPdPdKd
CHPQGPPK
1VWI_1_k12
0
-1.7
[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]
[1,0,0,1,1,0,0,1]
[1,0,0,1,1,1,0,1]
16069660
B1G894
[OH0][Branch2][Ring2][#C][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][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2][OH0][Ring2][Ring1][C][P@][=Branch1][C][=O...
CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O
DdRaKaIaReFeGeLeVeGaCqGdRvIcSvKvNlHvIvGvAqIvAvQvHvGvDrRrAhEaLhVaEyIyCeDdTlNpPpEvAsLqQvAvAvEcAvAvThGvAhRhPyFdSnSdLpSvDvMcLlAvQpGhNdAhDqAeLyVeLyApTdPfSqGlLcHqPlWvQvAlIlEvVvAlQvAsGpRhHaVyVaSyEeKpPlMnAhTlRdWlEvDsGlKvRsMsVvKvAsCcDvEvAsGvVhRfLfFfVyVdKlQlNlRcRpNqAlTqLvQvLvVlKqKvAcIvEvQvGcRqFqGpRaIwYaMeVkTeVwNeVqFaWfTaRdPdQlEv...
DRKIRFGLVGCGRISKNHIGAIAQHGDRAELVEICDTNPEALQAAEAATGARPFSSLSDMLAQGNADALVLATPSGLHPWQAIEVAQAGRHVVSEKPMATRWEDGKRMVKACDEAGVRLFVVKQNRRNATLQLVKKAIEQGRFGRIYMVTVNVFWTRPQEYYDAARWRGKWEWDGGAFMNQASHYVDLLDWLVGPVESVYAYTATLARRIEAEDTGVAALRWRHGAMGSINVTMLTYPQNLEGSITILGEKGTVRVGGVAVNRIDEWKFAEPHPDDDKIREANYETTSVYGFGHPLYYDNVINCLRGDCEPETDGREGLQ...
3Q2K_2_k12
1
-9.4
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444205
P02945
[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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2X6W_4_k12
2
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753
Q02197
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5WHC_2_k12
0
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1110
Q9RFR0
[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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4ZBQ_2_k12
0
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679
Q38PU7
[OH0][=S@@][Branch1][C][CH3][CH3]
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6QAD_6_k12
0
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s823
P29475
[NH0][Branch1][C][H][CH2][CH0][Branch2][Ring1][Branch2][CH2][CH2][C@H1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][O][=CH1][CH0][Branch1][N][NH0][Branch1][C][CH3][CH2][CH2][NH0][Branch1][C][CH3][H][=CH1][Ring2][Ring1][O]
CNCCN(C)C1=CNCC(CC[C@@H]2C=C(C)C=C(N)N2)=C1
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4UH5_2_k12
1
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s560
P26328
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C[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1N[C@@H]1C[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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7DCH_4_k12
2
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s617
P09616
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3CX5_5_k12
1
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5486800
B1JK79
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C[C@@H](OP(=O)(O)O)[C@@H](NC(=O)CCCCCCS)C(=O)O
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7SUC_2_k12
1
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753
P60016
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2P9W_1_k12
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753
A4YDT1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7QQN_1_k12
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79718
Q9JIY6
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3KLT_1_k12
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311
Q8N1Q1
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8117
P44206
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4PAG_2_k12
0
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163183383
P0DTD1
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7QZU_1_k12
1
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448009
Q9WVG6
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NC(CCO)(CCO)CCO
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PGATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGIDCTLIDALLGDPHCDVFQNETWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSNACKRGPGSGFFSRLNWLTKSGSTYPVLNVTMPNNDNFDKLYIWGVHHPSTNQEQTSLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRMTSARISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPE
5VTV_5_k12
0
-3.4
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445184
F8W463
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4DW1_3_k12
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151483
Q44467
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3CBC_2_k12
2
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s746
P43629
[CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH0][Branch1][=Branch2][NH0][Branch1][C][H][NH0][Ring1][#C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
NC(=O)C1=C(N)c2ccccc2NN1
GdLpGpYdGdSqWqEaIdDdPcKvDqLwTdFfLdKaEwLdGqTaGdQqFqGgVtVkKtYwGiKaWgRnGpQhYhDiVkAiIkKaMfIgKaEpGpSfMwSpEpDvEvFvIqEvEcAsKvVvMqMqNpLqSdHdEvKqLaVwQhLfYrGhVkChTdKpQdRpPgIiFiItIiTtEhYdMaAvNqGfCfLqLlNvYvLlRqEpMcRvHvRvFdQaTvQvQlLlLlEqMqClKlDsVaClEvAsMlElYsLcEvSvKvQqFfLaHqRqDdLdAaAsRrNqCwLgVhNhDpQvGrVhViKhVgShDnFrGpLrSvRvYtVgLpDp...
GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
4ZLY_3_k12
2
-7
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12977
P41773
[PH0][Branch1][Ring2][OH0][CH2][CH3][Branch1][Ring2][OH0][CH2][CH3][OH0][H]
CCOP(O)OCC
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GVYDYKNFGTADSKALFSDAMAITLYSYHNLDNGFAAGYQHNGFGLGLPATLVTALLGGTDSQGVIPGIPWNPDSEKLALDAVKKAGWTPITASQLGYDGKTDARGTFFGEKAGYTTAQVEILGKYDAQGHLTEIGIAFRGTSGPRENLILDSIGDVINDLLAAFGPKDYAKNYVGEAFGNLLNDVVAFAKANGLSGKDVLVSGHSLGGLAVNSMADLSGGKWGGFFADSNYIAYASPTQSSTDKVLNVGYENDPVFRALDGSTFTGASVGVHDAPKESATDNIVSFNDHYASTAWNLLPFSILNIPTWISHLPTAYGDG...
3A70_1_k12
0
-3.9
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867
Q06AA4
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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SNIAQYKVIDHAYDVVIIGAGGAGLRAAMGLGEAGFKTAVVTKMFPTRSHTTAAQGGINAALGSMNPDDWKWHFYDTVKGSDWLGDQNAMHYLTRNAVEAVTELENFGMPFSRTPEGKIYQRSFGGQSNNYGKGGVAKRTCCVADRTGHSMLHTLYGNSLRCHCTFFIEYFALDLLMDKGRCVGVIALCLEDGTIHRFRSKRTIVATGGYGRAYFSCTTAHMNTGDGTALATRAGIALEDLEFIQFHPTGIYGVGCLITEGSRGEGGFLVNSEGERFMERYAPKAKDLASRDVVSRAETIEIMEGRGVGPEKDHIYLQLH...
4YT0_2_k12
2
-5.5
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702
Q8JUX6
[OH0][Branch1][C][H][CH2][CH3]
CCO
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6URL_1_k12
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64960
P02566
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1VEP_2_k12
0
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11217560
Q96MU7
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O[C@H](c1ccccc1)[C@@H]1CCCN1
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6T02_1_k12
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s134
P07711
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COc1cc(C2=C(C)C(c3ccc(C4CCN(C)CC4)cc3)=CNC2)cc(OC)c1OC
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QRTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S9K_1_k12
2
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176
P12931
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2P0S_2_k12
0
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s595
P07773
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KTRVLVVGATGYIGKRIVRACLAEGHETYVLQRPEIGLEIEKVQLFLSFKKLGARIVEGSFSDHQSLVSAVKLVDVVVSAMSGVHFRSHNILVQLKLVEAIKEAGNVKRFLPSEFGMDPPRMGHALPPGRETFDQKMEVRQAIEAAGIPYTYVVGACFAAYFAGNLSQMVTLLPPKEKVNIYGDGNVKVVFADEDDIAKYTAKTLNDPRTLNKTVNIRPPDNVLTQLELVQIWEKLTGKELEKTNIAAQDFLANIEQMEIPHQAGIGHFYHIFYEGCLTDHEVGEDEEASSLYPDVKYKRMDDYLRMFL
7CSC_2_k12
1
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s538
P16083
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AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKK...
4GQI_3_k12
1
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174
P95778
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4Y7R_1_k12
0
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5462303
Q02251
[C@H1][Branch1][C][CH3][Branch1][Ring1][CH1][=OH0][CH0][=Branch1][C][=OH0][OH0][H]
C[C@@H](C=O)C(=O)O
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7AGU_1_k12
0
-4.3
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753
P22629
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2F01_1_k12
0
-3.3
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679
Q16881
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7GPX_1_k12
0
-2
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8172
Q58089
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3WJQ_3_k12
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753
Q6B0I6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7D5Y_1_k12
0
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446996
Q03591
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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1CIW_2_k12
2
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753
Q02127
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4HCO_2_k12
0
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5288845
P31415
[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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GITGTWYNQLGSTFIVTAGADGALTGTFESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPGITGTWYNQLGSTFIVTAGADGALTGTFEGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKV
1SWU_2_k12
2
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s600
Q6AYT0
[NH0][Branch1][C][H][CH1][Branch1][S][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][C][CH3][CH3][NH0][Branch1][C][H][CH1][CH0][=Branch2][Ring1][Ring1][=CH0][Ring1][P][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH2][NH0][Ring1][S]...
CC(C)[C@H](CO)NC1NC(Nc2cccc(Cl)c2)=C2NCN(C(C)C)C2N1
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VLMVGPNFRVGKKIGCFGELRLGKNLYTNEYVAIKLEPMKSRAPQLHLEYRFYKQLGSGDGIPQVYYFGPCGKYNAMVLELLGPSLEDLFDLCDRTFSLKTVLMIAIQLISRMEYVHSKNLIYRDVKPENFLIGRPGNKTQQVIHIIDFALAKEYIDPETKKHIPYREHKSLTGTARYMSINTHLGKEQSRRDDLEALGHMFMYFLRGSLPWQGLKADTLKERYQKIGDTKRATPIEVLCENFPEMATYLRYVRRLDFFEKPDYDYLRKLFTDLFDRKGYMFDYEYDWIGKQLPTPV
2IZU_1_k12
1
-8.1
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8189
346505
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7QM8_2_k12
0
-3.4
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753
Q8CI59
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdTwNaEqRaPaIeIeGeVeLeAwQwDaVdFdDpPaKdPaDlRfNgStYkIdAfAcSlYvVqKcFlLqEvSvAlGrAyRfVyVfPyVdMyIfNdKdSdElDvEvYlSvRqLvFlKlSaIhNlGeVyLeFyPeGdGdGdVhSdLlEpSdStGsYsSnKvAsAvGlIsFvYvRvLvAqLvEvAcNvSvNvGvDqYaFhPaVyWeGyTeCqLsGgFqEqLnLvTvLcLsTqSlGvEdLrLqLkSdHfTaNpTqSqGaIaAqLqPaLwDaFfTdEpDvVvKvGvSdRdLlFcKvEpFpPdEvEvLlMnKvScLsAnTpEdPrLq...
KTNERPIIGVLAQDVFDPKPDRNSYIAASYVKFLESAGARVVPVMINKSEDEYSRLFKSINGVLFPGGGVSLESSGYSKAAGIFYRLALEANSNGDYFPVWGTCLGFELLTLLTSGELLLSHTNTSGIALPLDFTEDVKGSRLFKEFPEELMKSLATEPLTENSHQWSITTENFTANKKLKKFYRVLSTNTDGYNKFVSTMEAYDFPIYATQWHPEKNAFEWTRPYIPHTPSAIKTTFYMANFFVNEARKNLHSFASTEEEEKALIYNYKPEYTGIQSAFEQTYFFN
4L7Q_1_k12
0
-3
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2093
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6RF5_3_k12
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6323454
P18031
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1N5V_1_k12
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s45
P00489
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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1P4G_1_k12
2
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s1119
P00760
[CH0][Branch2][Ring1][S][OH0][CH2][CH2][NH0][Branch1][C][CH3][CH0][=CH1][CH1][=CH0][NH0][Branch1][Branch1][NH0][Ring1][=Branch1][H][C@H1][Branch1][Ring1][OH0][CH3][NH0][Branch1][C][H][NH0][Ring1][#Branch2][H][=CH1][CH1][=CH0][Branch2][Ring2][Branch1][C@H1][CH2][CH2][NH0][Branch2][Ring1][=Branch2][CH0][=CH1][CH1][=CH0][...
COC1NNC2=CC=C(N3CCC(c4ccc(OCCN(C)C5=CC=C6NN[C@@H](OC)N6N5)cc4)CC3)NN21
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5AD3_1_k12
1
-10.6
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753
P27103
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdWpPpTpReQeVaTeLeVeVfPaFaTdSpGlGfTpTsDvMvLlAvRvLvIlAqAvRlLvScEvHvYpGvQySgFyVdIyDdNdRdSyGdEqSsGsNlIvAvAvSlYvVqAlKpVdPdAlDaGrYrTyFkIyIwGdTwPcGcIlHlAaTfNvRqLfVaYaRpTdMrGnYdDdPnAvTaDwFwTfPfVqIfVwIfAfRwVfPwNkLfLkSwVwTfKpSpLpPpVdTaSaVpAvDsLvIlSvYvAqRvQvRpPaRaEpLaFeYeGeVdSqAaLvGrShTlGfHvLlSlTvElLlFvKcTlMqTrGvVgEhIhTyAyVdPyYd...
DWPTRQVTLVVPFTSGGTTDMLARLIAARLSEHYGQSFVIDNRSGESGNIAASYVAKVPADGYTFIIGTPGIHATNRLVYRTMGYDPATDFTPVIVIARVPNLLSVTKSLPVTSVADLISYARQRPRELFYGVSALGSTGHLSTELFKTMTGVEITAVPYKGSAPMLRDLAEGRVHLTIDNLPASKPLLEAGEIRPLAVTTAKRWPPLSHLPTIAEAGVPGYETASWFTVGAPRGTPTEIVTSLNTTVAAFLGSDSGTVKLREIGAEPGGGSPQDMQRHVEAEIARWEKVAKTAGIAPL
5OEI_2_k12
0
-3.1
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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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DIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVN...
7Q1N_4_k12
0
-2.7
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Q57857
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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s148
Q9LK23
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5AQ1_2_k12
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444205
P19549
[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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PVWKDADTTLFCASDAKAYETEVHNVWATHACVPTDPNPQEIHLENVTENFNMWKNNMVEQMHEDIISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIHYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSDIRKAYCEINGTKWNKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQLFNNTCIGCNGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILLTRDGGANNTSNETFRPGG...
6USW_1_k12
0
-4.4
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s225
P07711
[CH2][Branch1][N][N@@+1][Branch1][C][H][CH2][CH2][OH0][CH2][CH2][Ring1][#Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CC[NH+]1CCOCC1
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8OV2_3_k12
0
-4.1
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s338
P35270
[CH2][CH2][CH0][=CH0][Branch2][Ring2][=Branch2][SH0][C@H1][Branch2][Ring1][#C][NH0][Branch1][C][H][CH0][Branch2][Ring1][=Branch1][NH0][C@H1][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][C@H1][Branch1][C][CH3][CH2][CH2][Ring1][O][=OH0][NH0][Ring2][Ring1][Ring2][H][CH1][CH0][Ring2][Ring1][=Branch2][=...
C[C@@H]1CCN(C(=O)N[C@@H]2NC3=C(S2)C2NC(C(C)(C)C)NC=C2CC3)[C@@H]1C(N)=O
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4ZOP_1_k12
1
-10.5
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174
P09382
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PXT_2_k12
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s211
Q9NZQ7
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7BEA_1_k12
1
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s488
Q5UJH8
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CCCC(O)N[C@H](CS)C(O)NCC(=O)O
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1UW3_1_k12
0
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753
Q9UBQ0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6W3T_1_k12
0
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8172
Q9SQL2
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6DEI_1_k12
0
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5288834
P25321
[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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5N3R_1_k12
0
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s640
O60885
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O=C(NCC1=CC=CNC1)c1cc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc2c1OCCO2
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6X7C_1_k12
1
-9
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174
P15028
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8DOM_1_k12
0
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s484
Q09138
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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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7MYJ_1_k12
1
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753
P0AA30
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2HR7_3_k12
0
-3.7
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174
Q01781
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4KXX_1_k12
0
-3.4
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5288834
P03367
[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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1YNR_1_k12
0
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284
Q59523
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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ELLTFPFASTGLEFPPVYHELYQQRLTKVRLPYGDDAYLAIRYADVKTVLSDSRFSIVASLGQDQPRTRAGARVGNGLFSLDPPQHSRLRSVLGRDFTPRRVEKLRERVRELTDQCLDRMEAAGSPADLVAHLAVPMPTAVVCEMMGVPEPDHHLFWGWAETILSNDTTPDDLIRRYQEFTAYMGAMVEERRARPTDDMFGMLVRACDEEGRITEIEMHALASDLLSAGFVSTAHQIANFTAMLLARPERLQPLVDKPEQIPAAVEELMRHVPILSGFSFPRYATEDLEMSGVTVRRGEAVIPVIAAANRDPDVYPDAGR...
8JNC_1_k12
0
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753
P01903
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SMGWAAAREAAGRDMLAADLRCSLFASALQSYKRDSVLRPFPASYARGDCKDFEALLADASKLPNLKELLQSSGDNHKRAWDLVSWILSSKVLTIHSAGKAEFEKIQKLTGAPHTPVPAPDFLFEIEYFDPANAKFYETKGERDLIYAFHGSRLENFHSIIHNGLHCHLNKTSLFGEGTYLTSDLSLALIYSPHGHGWQHSLLGPILSCVAVCEVIDHIPPKYFVVTNNQLLRVKYLLVYSQKSMGWAAAREAAGRDMLAADLRCSLFASALQSYKRDSVLRPFPASYARGDCKDFEALLADASKLPNLKELLQSSHKRA...
6W65_3_k12
0
-3.5
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s1013
Q9RP48
[CH2][Branch1][P][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH1][NH0][CH2][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][Ring1][=Branch2][H]
O=C(CC1=CN2CC=CC=C2N1)Nc1ccccc1
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4YD7_4_k12
1
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6503
P19702
[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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4D9I_1_k12
0
-4.9
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24139
P29320
[C@H1][Branch1][Ring1][OH0][H][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][Ring2]
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
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4AGT_1_k12
2
-5.1
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174
P02794
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5GG5_1_k12
0
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174
Q9UIF8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PBI_1_k12
0
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s591
Q5MD89
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
1E80_1_k12
1
-9.8
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Q91MA7
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1567
Q07889
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
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