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
8200
Q6DHI5
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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RAELTVPEMRQWLRNWVGKAVGKAPDSIDESVPMVELGLSSRDAVAMAADIEDLTGVTLSVAVAFAHPTIESLATRIIE
6D8J_2_k12
0
-3.9
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446996
Q8K419
[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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3I8T_1_k12
0
-4.1
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753
P18031
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7MOV_1_k12
0
-2.8
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64689
Q8N4Q0
[C@H1][Branch1][Ring1][OH0][H][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][P]
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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4BZH_1_k12
2
-5.9
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445395
Q32ZE1
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2B4G_3_k12
1
-10.7
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174
P39793
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6QXY_1_k12
0
-2.6
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146298599
P00431
[NH0][Branch1][C][H][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH1][Ring1][Branch2][NH0][Branch1][C][H][H]
C[C@H]1CCNC(N)C1
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TLVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHISGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWISSGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGYVRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGPGGAANNVFTNEFYLNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQDKFFKDFSKAFEKLLEDGITFPKDAPSPFIFKTLEEQGL
2RC0_1_k12
0
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445184
P06820
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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3TIA_4_k12
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8172
Q07812
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6EA4_4_k12
0
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92332561
P13835
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164664907
Q00511
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C[C@@H](N[C@H](CCCN)C(=O)O)C(=O)O
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5OTA_1_k12
1
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s733
Q5AME2
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O=C(O)[C@@H]1C[C@@H](O)[C@H](O)[C@H](OP(=O)(O)O)C1
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7TBU_2_k12
2
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122235235
P29016
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CCCCCCCCCCCCCCCCCOC(=O)CCCCCC
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5L2J_1_k12
1
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2726
P22535
[ClH0][CH0][=CH1][CH1][=CH0][SH0][CH0][=CH0][Branch2][Ring1][C][NH0][Branch1][=Branch2][CH2][CH2][CH2][NH0][Branch1][C][CH3][CH3][CH0][Ring1][N][=CH1][Ring1][S][CH1][=CH1][CH1][=CH1][Ring1][#C]
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
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QAALRNQQAMAANLQARQIVLQQSYPVIQQVETQTFDPANRSVFDVTPANVGIVKGFLVKVTAAITNNHATEAVALTDFGPANLVQRVIYYDPDNQRHTETSGWHLHFVNTAKQGAPFLSSMVTDSPIKYGDVMNVIDAPATIAAGATGELTMYYWVPLAYSETDLTGAVLANVPQSKQRLKLEFANNNTAFAAVGANPLEAIYQGAGAADCEFEEISYTVYQSYLDQLPVGQNGYILPLIDLSTLYNLENSAQAGLTPNVDFVVQYANLYRYLSTIAVFDNGGSFNAGTDINYLSQRTANFSDTRKLDPKTWAAQTRRR...
7OOK_2_k12
1
-8.4
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753
P9WNX1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6HSY_2_k12
0
-2.8
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8172
P28720
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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558193
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OCC(O)CO
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6LSD_1_k12
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s23
P19139
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1BQ1_2_k12
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447315
P02883
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5X9L_2_k12
0
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s627
P54570
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2FS4_1_k12
1
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5288845
Q84P54
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C[C@@H](O)CC(C)(C)O
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2PO0_1_k12
0
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176
O06834
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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KRIAIVGAGQSGLQLGLGLLAAGYEVTMFSNRTGEDIRRGKVMSSQCMFDTSLQIERDLGLDHWASDCPTVDGIGLAVPHPEQKGAKVIDWAARLNASAQSVDQRLKIPAWMDEFQKKGGELVFKDAGIDELEACTQSHDLTLVASGKGEISKLFERDAHKSPYDKPQRALALTYVKGMAPREPFSAVCMNLIPGVGEYAVFPALTTTGPCEIMVFEGVPGGPMDCWADVKTPEEHLARSKWILDTFTPWEAERCKDIELTDDNGILAGRFAPTVRKPVATLPSGRKVLGLADVVVLNDPITGQGSNNAAKCADTYLKSI...
7ZCA_3_k12
0
-2.5
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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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DPTVSKYNVTGNNGTCLLASMALQLNITYLKKDNKTVTRAFNISPNDTSSGSCGINLVTLKVENKNRALELQFGMNASSSLFFLQGVRLNMTLPDALVPTFSISNHSLKALQATVGNSYKCNTEEHIFVSKMLSLNVFSVQVQAFKVDSDRFGSVEECVQDG
5GV0_1_k12
0
-3.6
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s11
P17597
[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][CH1][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)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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TFISRFAPDQPRKGADILVEALERQGVETVFAYPGGASMEIHQALTRSSSIRNVLPRHEQGGVFAAEGYARSSGKPGICIATSGPGATNLVSGLADALLDSVPLVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVMDVEDIPRIIEEAFFLATSGRPGPVLVDVPKDIQQQLAIPNWEQAMRLPGYMSRMPKPPEDSHLEQIVRLISESKKPVLYVGGGCLNSSDELGRFVELTGIPVASTLMGLGSYPCDDELSLHMLGMHGTVYANYAVEHSDLLLAFGVRFDDRVTGKLEAFASRAKIVHIDIDSAEIGKNK...
5WJ1_1_k12
1
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P30419
[CH1][=Branch1][C][=OH0][CH3]
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679
Q04771
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5S7T_3_k12
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86340458
Q6P9V9
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5QT5_1_k12
2
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174
Q81YT8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3GYK_1_k12
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753
P07711
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4AXL_1_k12
0
-3
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5288834
P21675
[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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3CA8_1_k12
0
-3.3
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753
Q8BHN3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6RR8_1_k12
0
-1.9
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753
P9WER8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6RA6_3_k12
0
-2.7
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s593
O95255
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6BZR_2_k12
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444205
P39651
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3TGS_1_k12
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679
P84140
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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6VUY_3_k12
0
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P9WNY5
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P29274
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8058
P08069
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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444205
Q01063
[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
VdEfYfRaNaWqSpKfPaQaCdQdIfTpGaFwAdPfFdSeKwDqNlSqIqRqLcSlAlGpGaDwIaWfVfTwRdElPkYeVkSaCdDaPqGpKaCiYkQiFkAtLwGtQpGqTgTtLfDlNgKvHvSqNfDqTqVvHdDqRaIdPqHrRiTfLiLwMiNdEgLgGrVhPtFrHhLpGvTiRdQgVlCgIgAaWsSaSwSeSwCyHdDrGnKpAwWiLwHiVwCgIwThGdDdDqKqNkAiTkAiSfFiIqYiDpGnRhLtVdDdSmIdGiSaWpSrQrNgIhLkRhTwQaEsSyEyCwVdCyIhNrGqTkCtTkVtVkMi...
VEYRNWSKPQCQITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPGKCYQFALGQGTTLDNKHSNDTVHDRIPHRTLLMNELGVPFHLGTRQVCIAWSSSSCHDGKAWLHVCITGDDKNATASFIYDGRLVDSIGSWSQNILRTQESECVCINGTCTVVMTDGSASGRADTRILFIEEGKIVHISPLSGSAQHIEECSCYPRYPGVRCICRDNWKGSNRPVVDINMEDYSIDSSYVCSGLVGDTPRNDDSSSNSNCRNPNNERGTQGVKGWAFDNGNDLWMGRTISKESRSGYETFKVIGGWSTPNSKSQVNRQVIVDNN...
3TIA_1_k12
0
-4.6
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s134
Q9I6J2
[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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HDIAELKRLDLAHHLPAFADHKVIAEQGGSRIITRAEGVYIHDGEGHQILDGWAGLFCVNVGYGREELAKAAYDQMLELPYYNTFFKTATPPPIELAAKIAQKMGGHLSHVFYNSSGSEANDTVFRLVRHFWKLKGEPSRTVFISRWNAYHGSTVAGVSLGGMKHMHKQGDLPIAGVEHVMQPYQFGDGFGEDPAAFRDRAVQAIEDKILEVGPENVAAFIGEPVQGAGGVIIPPDGYWPAVEALCRKYGILLVCDEVACGFGRLGQWFGHQHYGIKPDLIAMAKGLSSGYLPISAVGVADHIVAELREKGGDFIHGFTY...
7YPN_2_k12
2
-5.8
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s782
P0DTC1
[OH0][=CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][Branch2][CH2][NH0][CH2][CH2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][CH2][CH2][Ring1][=Branch2]
CC(=O)N1CCN(CC(=O)NC2=C(C)C=CNC2)CC1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDcMqLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQaAqGpNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwItKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GEB_2_k12
1
-7.1
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7A18_1_k12
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5232593
A3D8P6
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3DKQ_2_k12
0
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5TH7_2_k12
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753
P58154
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SNTQTVLPFTGLNTPSGVAVDSAGTVYVTDHGNNRVVKLAAGSTNQVTLPFTGLNTPHGVAVDSAGTVYVTDHGNNRVVKLAAGSNTQTVLPFTGLNTPSGVAVDSAGTVYVTDHGNNRVVKLAAGSTNQVTLPFTGLNTPHGVAVDSAGTVYVTDHGNNRVVKLAAGSNTQTVLPFTGLNTPSGVAVDSAGTVYVTDHGNNRVVKLAAGSTNQVTLPFTGLNTPHGVAVDSAGTVYVTDHGNNRVVKLAA
6REN_2_k12
0
-2.8
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14486
P38489
[CH1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH2][CH2][CH3]
CCCC=CC(=O)O
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7FCX_1_k12
0
-4.4
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s224
P32357
[OH0][=S@@][=Branch1][C][=OH0][Branch2][Ring2][O][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][FH0][=CH1][CH0][=CH0][Ring1][#Branch1][OH0][CH0][Branch2][Ring1][C][CH0][Branch1][=C][NH0][Branch1][C][H][CH2][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][=OH0][=CH1][CH0][Ring1][P][=OH0][CH0][=CH1][CH1][=CH0][Branch2]...
NNNCCOCCOCCOCCNC(=O)c1ccc(S(=O)(=O)Nc2cc(F)cc3c(=O)cc(C(=O)NCC4CCCCC4)oc23)cc1
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7ZOG_3_k12
1
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174
P06126
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6WK1_1_k12
0
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s67
P0DTC1
[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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6YFV_1_k12
0
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679
Q06187
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
GdSqWqEaIdDdPpKvDqLwTdFfLdKaEwLdGdTaGdQqFqGgVtVkKtYwGtKdWgRnGvQdYhDiVkAiIkKdMqIgKhEpGpSfMwSpEpDvEvFvIqEvEcAsKvVvMqMqNpLlSdHdEpKqLaVfQhLfYrGhVwChTpKpQdRpPpIiFmItIiTtEhYdMaAvNqGfCfLqLlNvYvLlRqEpMcRvHvRvFdQdTvQlQlLlLlEqMqClKlDsVaClEvAsMlElYsLcEvSvKvQqFfLaHqRqDdLdAaAsRrNqCwLgVaNhDpQvGrVrViKhVgShDnFrGpLrSvRvYtVgLvFhPdVlRlWl...
GSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
7LTY_2_k12
0
-1.8
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156613394
P02766
[CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][CH0][=CH0][Branch1][Branch1][CH0][Ring1][#Branch2][=OH0][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH0][Ring1][N][ClH0]
O=C(O)c1cc(Cl)c2oc3ccccc3c(=O)c2c1
CdPqLeMkVeKaVeLaDeApVvRvGgSaPtAqIfNfVkAkVkHwVkFfRfKqAdApDvDrTdWtEhPtFqAfSiGdKgTaShErSrGrEmLdHpGdLgTdTdEpEvErFdVdEwGgIkYmKkViEwIiDqTvKcSvYsWcKvAvLvGvIhSaPaFdHdErHtAdEiVdViFdTtAdNdDcSpGdPdRkRhYwTyIwAyAwLyLdSdPrYdSdYiSdTiTdAiVdViTdNd
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN
7DT5_1_k12
0
-4.9
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174
P0A2K1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdEcRlYlEvNvLlFlAvQvLcNvDvRqRlEfGfAaFeVePeFeVdTeLaGqDvPqGhInEvQlSsLlKlIlIvDvTlLlIvDvAlGpAhDqAaLyEeLyGeVyPqFdSpDcPpLpAqDdGdPdTlIvQvNvArNsLvRnAnFvAvArGvVgTdPpAvQvCsFlEvMsLlAlLvIvRcEvKvHpPvTrIrPaIyGeLyLeMyYaApNcLvVcFpNvNvGhIvDlAvFsYlAlRsCcElQvVsGpVhDaSeVyLeVhApDpVaPqVlEvErScAvPvFnRlQvAsAnLvRvHsNnIhAwPyIeFeIeCdPaPqNpAdDdDl...
MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRA
7LX1_2_k12
0
-2.8
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s586
O95831
[CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH0][Ring1][Branch2][NH0][Branch1][C][H][CH0][=Branch1][N][=CH0][CH1][=CH1][NH0][Branch1][C][H][NH0][Ring1][=Branch1][H][NH0][Ring2][Ring1][Ring1][H]
COc1ccc2c(c1)NC(=C1C=CNN1)N2
PdPdQdPdRpKaKdRdPpEvDqFwKdFwGdKdIwLpGdEdGdSpFfSwTtVwVtLwAiRaErLnAvTvSrRdEtYwAgIkKiIkLgEwKpRvHvIcIvKvEvNvKlVpPvYlVvTvRqEqRvDvVlMlSvRvLdDdHdPvFqFaVkKhLwYdFhTwFdQdDdDpEtKiLiYiFtGtLiShYdAaKvNqGaEfLpLlKcYlIlRvKvIlGvSaFfDdElTqCqTlRlFlYlTlAlElIlVlSlAvLlElYvLcHvGvKqGqIkIaHqRqDaLdKdPsEnNqIwLgLaNhEpDlMrHrItQhIgTdDdFsGsTvAmKdVrLd...
PPQPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSPSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
5HNG_1_k12
2
-6.9
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68255
P17931
[CH1][=CH1][CH1][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][Ring1][O]
Nc1ccccc1C=O
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HMPSFDFDIPRRSPQEIAKGMVAIPGGTFRMGGEDPDAFPEDGEGPVRTVRLSPFLIDRYAVSNRQFAAFVKATGYVTDAERYGWSFVFHAHVAPGTPVMDAVVPEAPWWVAVPGAYWKAPEGPGSSITDRPNHPVVHVSWNDAVAYATWAGKRLPTEAEWEMAARGGLDQARYPWGNELTPRGRHRCNIWQGTFPVHDTGEDGYTGTAPVNAFAPNGYGLYNVAGNVWEWCADWWSADWHATESPATRIDPRGPETGTARVTKGGSFLCHESYCNRYRVAARTCNTPDSSAAHTGFRCAADPATTPLCGPSRASIL
6XTM_1_k12
0
-3.8
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8189
Q6DAJ6
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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GAHWGYSGSIGPEHWGDLSPEYLMCKIGKNQSPIDINSADAVKACLAPVSVYYVSDAKYVVNNGHTIKVVMGGRGYVVVDGKRFYLKQFHFHAPSEHTVNGKHYPFEAHFVHLDKNGNITVLGVFFKVGKENPELEKVWRVMPEEPGQKRHLTARIDPEKLLPENRDYYRYSGSLTTPPCSEGVRWIVFKEPVEMSREQLEKFRKVMGFDNNRPVQPLNARKVMK
4UOV_5_k12
0
-2.9
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444205
P25440
[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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3RL9_3_k12
0
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447053
P16442
[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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5TJO_1_k12
0
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753
P20701
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3F78_2_k12
0
-3.1
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s585
P54191
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][OH0][H][C@@H1][Branch1][C][CH3][CH2][CH2][CH2][OH0][H]
C[C@@H](CCCO)CCCCCO
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2HTX_1_k12
0
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12468616
P0C0Y9
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COc1cc([C@H](O)[C@@H](CO)c2ccc(O)c(OC)c2)ccc1O
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8ABV_1_k12
1
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5289075
Q9XG54
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CC[C@H]1C(=O)C=C[C@H]1CCCCCCCC(=O)O
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1ICQ_2_k12
2
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7DAL_2_k12
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445184
P01857
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5O4E_1_k12
0
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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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3SZ6_1_k12
0
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73188
P0A2K1
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4MV6_2_k12
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s163
Q3YX77
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CN2
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3GCM_1_k12
2
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174
Q8NKB0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MNYNNKILVSESGLSQKHLIHGDEELFQHELKTIFARNWLFLTHDSLIPAPGDYVTAKMGIDEVIVSRQNDGSIRAFLNVCRHRGKTLVSVEAGNAKGFVCSYHGWGFGSNGELQSVPFEKDLYGESLNKKCLGLKEVARVESFHGFIYGCFDQEAPPLMDYLGDAAWYLEPMFKHSGGLELVGPPGKVVIKANWKAPAENFVGDAYHVGWTHASSLRSGESIFSSLAGNAALPPEGAGLQMTSKYGSGMGVLWDGYSGVHSADLVPELMAFGGAKQERLNKEIGDVRARIYRSHLNCTVFPNNSMLTCSGVFKVWNPID...
4HM0_1_k12
0
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174
P05979
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6R3S_2_k12
0
-2.7
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s171
A0A172J1V3
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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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PPVLTSKDKITKRMIVVLAMASLETHKIYVLLNCDDHQGLLKKMGRDISEARPDITHQCLLTLLDSPINKAGKLQVYIQTSRGILIEVNPTVRIPRTFKRFSGLMVQLLHKLSIRSVNSEEKLLKVIKNPITDHLPTKCRKVTLSFDAPVIRVQDYIEKLDDDESICVFVGAMARGKDNFADEYVDEKVGLSNYPLSASVACSKFCHGAEDAWNIL
3OII_1_k12
1
-7.7
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753
Q31U29
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdSdHpMvRlRqVvRqLlSvEvVvRvTvTlLvLvHvNqAlQvTvMvEvRvYvYcRvQvKpGvTfFcKpTpYdDdKqNvKpLrKdQdNdKpYfFwNdVwTgLwSpKdVgSdPgDpHkFtTkLiQkAtDaPgNdPcTvTvNhDnGpEdTaCwViVwTiLaNmDnGvGgTdIiAaAiSdGgTdNpQdSdCrPpGpFrDd
GSHMRRVRLSEVRTTLLHNAQTMERYYRQKGTFKTYDKNKLKQNKYFNVTLSKVSPDHFTLQADPNPTTNDGETCVVTLNDGGTIAASGTNQSCPGFD
5V0M_1_k12
0
-2.9
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
444205
P9WPC5
[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
PdNfRfAfPaPaCdDdSpSvQpCaVdLfPdDqCfFdCdSdElDqGqTqVaIaPfGvDnLdPdAlRvDfVfPfQqMeIaTaIeTeFaDeDeAaIdNdNvNvNcIlEvLvYvKcEvIqFqNvGlKpRqKaNaPlNlGlCfDgIfKeAyTeYyFaVySeHaKfYqThNaYlSlAsVvQlEvTnHvRlKlGpHhEaIyAeVhHaSfIhTpHlNdDpDpElRvFcWqSqNaApTaVlDlDvWlGcKlEtMhAvGlMvRvVlIlInEcKpFqSsNvIdTdDpNpSrVhVaGeVyReAyPrYvLlRaVaGhGaNvNsQnFqTvMnMs...
PNRAPPCDSSQCVLPDCFCSEDGTVIPGDLPARDVPQMITITFDDAINNNNIELYKEIFNGKRKNPNGCDIKATYFVSHKYTNYSAVQETHRKGHEIAVHSITHNDDERFWSNATVDDWGKEMAGMRVIIEKFSNITDNSVVGVRAPYLRVGGNNQFTMMEEQAFLYDSTITAPLSNPPLWPYTMYFRMPHRCHGNLQSCPTRSHAVWEMVMNELDRREDPSNDEYLPGCAMVDSCSNILTGDQFYNFLNHNFDRHYEQNRAPLGLYFHAAWLKNNPEFLEAFLYWIDEILQSHNDVYFVTMTQVIQWVQNPRTVTEAKN...
5ZNT_1_k12
0
-4.7
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174
O00625
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdSaKkKdVfTpLdSkVdLfSfRdEwQdSdEdGwVfGaAkRtVkRgRwSdIaGqRpPpEvLhKcNpLqDfPqFwLhLtFkDiEkFiKwGgGaRpPpGtGfFhPfDkHdPkHaRfGfFwEkTkVkSkYaLwLaEaGkGfSkMkAwHkEaDwFlCvGgHdTiGdKiMaNhPhGqDkLmQkWiMkTgAqGaRqGmIiLiHmAtEiMhPgCdSdEdEiPiAtHiGiLmQmLiWiVgNgLaRaSqSvErKrMhVdEdPmQdYiQdEiLdKhSnEvElIfPdKfPdSdKdDqGqVkTtVkAgVfIpSaGqEdAdLpGhIdKgSdKp...
SSKKVTLSVLSREQSEGVGARVRRSIGRPELKNLDPFLLFDEFKGGRPGGFPDHPHRGFETVSYLLEGGSMAHEDFCGHTGKMNPGDLQWMTAGRGILHAEMPCSEEPAHGLQLWVNLRSSEKMVEPQYQELKSEEIPKPSKDGVTVAVISGEALGIKSKVYTRTPTLYLDFKLDPGAKHSQPIPKGWTSFIYTISGDVYIGPDDAQQKIEPHHTAVLGEGDSVQVENKDPKRSHFVLIAGEPLREPVIQHGPFVMNTNEEISQAILDFRNAKNGFERAKTWKSKIGN
6N0K_2_k12
0
-1.9
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174
H3ZPL1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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Q9Y253
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H9XP47
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5QIT_1_k12
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8900
P02945
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH3]
CCCCCCC
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6GA8_7_k12
0
-3.2
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176
P29473
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4CWY_1_k12
0
-3
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s177
B2RSH2
[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][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O]...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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3UMS_1_k12
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O13440
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2F6T_1_k12
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5288845
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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6F14_1_k12
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64960
P0C186
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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MKIAIPKERRPGEDRVAISPEVVKKLVGLGFEVIVEQGAGVGASITDDALTAAGATIASTAAQALSQADVVWKVQRPMTAEEGTDEVALIKEGAVLMCHLGALTNRPVVEALTKRKITAYAMELMPRISRAQSMDILSSQSNLAGYRAVIDGAYEFARAFPMMMTAAGTVPPARVLVFGVGVAGLQAIATAKRLGAVVMATDVRAATKEQVESLGGKFITVDDEAMKTAETAGGYAKEMGEEFRKKQAEAVLKELVKTDIAITTALIPGKPAPVLITEEMVTKMKPGSVIIDLAVEAGGNCPLSEPGKIVVKHGVKIVGH...
1XLT_2_k12
2
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134812707
P0DTD1
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CN(C)CCOc1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1
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6FA1_1_k12
2
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s598
P0DP35
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O=C1CCN([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)C(=O)N1
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1TRG_2_k12
1
-7.6
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444205
Q8DIV4
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4BH3_2_k12
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2724170
P14779
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1H72_2_k12
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40677
P0ABQ6
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6VF2_2_k12
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753
Q8TZE8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4RA6_1_k12
0
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174
P41595
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MGDILIVNAKDVDEMLKQVEILRRLGAKQIAVESSDWRILQEALKKGGDILIVNGGGMTITFRGDDLEALLKAAIEMIKQALKFGATITLSLDGNDLNINITGVPEQVRKELAKEAERLAKEFGITVTRTGGGDVDEMLKQVEILRRLGAKQIAVESDDWRILQEAL
6WXP_1_k12
0
-2.8
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174
P68136
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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TTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRHQDSYVGDEAQSKRGILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPKANREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNVPIYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIKEKLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPETLFQPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVMSGGTTMYPGIADRMQKEITALAPSTMKIKIIAPP...
1S22_1_k12
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174
Q9X2A5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2E54_1_k12
0
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753
Q5NVP9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6INE_2_k12
0
-3.2
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174
P0AEZ2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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