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
P53350
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3HIH_2_k12
0
-2.2
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14656370
B0V8G0
[C@@H1][Branch1][=Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3][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][Ring2][Ring1][#Branch1]
CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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5U41_4_k12
2
-6.4
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753
P95780
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SMIAAYQARCQARVDAALDALFVAPREELQRLYEAMRYSVMNGGKRVRPLLAYAACEALGGAPQRADAAACAVELIHAYSLVHDDLPAMDDDDLRRGQPTTHRAFDEATAILAADGLQALAFEVLADTRRNPQEHAVCLEMLTRLARAAGSAGMVGGQAIDLGSVALDQAALEVMHRHKTGALIEASVRLGALASGRAEPASLAALERYAEAIGLAFQVQDDILDVEPTYPALLGLEAAKGYALELRDLALAALDGFPPSADPLRQLARYIVE
3ZOU_1_k12
0
-3
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1567
418358
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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4GOE_1_k12
0
-2
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s851
P30566
[C@@H1][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][NH0][Branch2][Ring1][=Branch1][C@H1][Branch1][P][CH2][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][CH3][CH0][=Branch1][C][=OH0][C@H1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0]...
CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@@H]1c1ccc(Cl)cc1
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QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
4OGV_1_k12
1
-8.8
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5232593
P83512
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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ERFSPRYIELAVVADHGIFTKYNSNLNTIRTRVHEMLNTVNGFYRSVDVHAPLANLEVWSKQDLIKVQKDSSKTLKSFGEWRERDLLPRISHDHAQLLTAVVFDGNTIGRAYTGGMCDPRHSVGVVRDHSKNNLWVAVTMAHELGHNLGIHHDTGSCSCGAKSCIMASVLSKVLSYEFSDCSQNQYETYLTNHNPQCILNKP
2W14_2_k12
0
-2
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17472
P0A901
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OCCOCCOCCOCCOCCOCCO
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6UBO_2_k12
0
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
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7QMP_1_k12
0
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174
O14757
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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2YM4_2_k12
0
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311
O43613
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6TOS_3_k12
0
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16741228
P05979
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2OYU_4_k12
1
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174
P37744
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4ERW_1_k12
0
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s638
P00734
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CC=CCCCCCCCC(=O)OC[C@@H](O)CO
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4Z36_2_k12
2
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s27
O14965
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7V1R_1_k12
1
-10.5
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174
P49761
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6RCT_1_k12
0
-3.2
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753
Q07889
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6D55_3_k12
0
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8117
P0A2U4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7O6S_1_k12
0
-2.7
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s696
Q53U08
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NC1NC(=O)C2=C(NC=C(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2)N1
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6MR9_1_k12
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174
Q5R651
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5QQD_1_k12
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4369116
P29475
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5FVX_2_k12
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174
P07900
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6YVG_1_k12
0
-2.7
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s840
P25321
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8CCJ_4_k12
1
-10
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s423
Q4KM65
[NH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Branch2][Ring1][Ring2][CH2][C@@][Branch1][C][CH3][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH2][C@@H1][Ring1][Branch2][OH0][H][=CH1][Ring2][Ring1][Branch2]
C[C@]1(CC2=CN(c3ccccc3)NN2)NC(=O)C[C@@H]1O
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5R4S_1_k12
1
-7.2
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s299
Q9K151
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GFLDGKRILLTGLLSNRSIAYGIAKACKREGAELAFTYVGDRFKDRITEFAAEFGSELVFPCDVADDAQIDALFASLKTHWDSLDGLVHSIGFAPREAIAGDFLDGLTRENFRIAHDISAYSFPALAKAALPMLSDDASLLTLSYLGAERAIPNYNTMGLAKAALEASVRYLAVSLGAKGVRVNAISAGPIKTLAASGIKSFGKILDFVESNSPLKRNVTIEQVGNAGAFLLSDLASGVTAEVMHVDSGFNAVVGGM
5I7V_2_k12
1
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11840949
Q32E34
[CH2][Branch1][O][CH2][CH2][C@H1][Branch1][Ring2][CH2][CH1][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC[C@@H](O)CC=O
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6BPL_1_k12
0
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174
P55254
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4KQ3_3_k12
0
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445395
O34453
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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ALLFTPLELGGLRLKNRLAMSPMDQYSATLEGEVTDWHLLHYPTRALGGVGLILVEATAVEPLGRTSPYDLGIWSEDHLPGLKELARRIREAGAVPGIQLHHAGRKAGTARPWEGGKPLGWRVVGPSPIPFDEGYPVPEPLDEAGMERILQAFVEGARRALRAGFQVIELHMAHGYLLSSFLSPLSNQRTDAYGGSLENRMRFPLQVAQAVREVVPRELPLFVRVSATDWGEGGWSLEDTLAFARRLKELGVDLLDCSSGGVVLRVRIPLAPGFQVPFADAVRKRVGLRTGAVGLITTPEQAETLLQAGSADLVLLGRVL...
5OGT_1_k12
1
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8134
P84751
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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2FR4_1_k12
0
-3.7
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753
P16094
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3S9Q_1_k12
0
-3.3
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753
Q43133
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3GLR_2_k12
0
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s132
Q16881
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7U30_2_k12
1
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90255
P0A9H7
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCOCCO
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GAAILPDLGTEILIPVCAVIGIAFALFQWLLVSKVKLSAVDHNVVVKCAEIQNAISEGATSFLFTEYKYVGIFMVAFAILIFLFLGSVEGFSTSPQACSYDKTKTCKPALATAIFSTVSFLLGGVTSLVSGFLGMKIATYANARTTLEARKGVGKAFITAFRSGAVMGFLLAANGLLVLYIAINLFKIYYGDDWGGLFEAIDGYGLGGSSMALFGRVGGGIYTKAADVGADLVGKVERNIPEDDPRNPAVIADNVGDNVGDIAGMGSDLFGSYAESSCAALVVASISSFGLNHELTAMLYPLIVSSVGILVCLLTTLFAT...
6AFW_1_k12
0
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647
P27302
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][CH2][CH1][=CH0][Branch1][C][CH3][CH3]
CC(C)=CCO[P@](=O)(O)OP(=O)(O)O
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4GTO_1_k12
2
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1567
P00437
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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3MI1_1_k12
0
-1.7
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s671
P03372
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2BTE_2_k12
2
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s790
P26664
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6VDL_1_k12
1
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5288834
Q4U3Q4
[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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7OPH_1_k12
0
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1567
Q96MU7
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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MEAVQNRIVEAAERVPGVRGVIHLRARYVGQDIWADMIIGVDPENTVEQAEEICEAVQAAVCGKIRRIESLHVSAEARE
6H8G_1_k12
0
-1.8
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174
O31633
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4XM6_1_k12
0
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s810
O75385
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CN1CCc2cc(NC3NC=C(C4CC4)[C@H](NCCCNC(=O)C4CCC4)N3)ccc2C1
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8P5K_2_k12
1
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s1017
Q46925
[NH0][Branch1][C][H][Branch2][Ring1][Ring1][C@@H1][Branch1][=N][CH2][CH2][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][CH2][OH0][H][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Ring1][Branch2][=OH0]
O=C1NCNc2c(CN[C@H](CO)CCP(=O)(O)O)c[nH]c21
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MPIPNNPGAGENAFDPVFVNDDDGYDLDSFMIPAHYKKYLTKVLVPNGVIKNRIEKLAYDIKKVYNNEEFHILCLLKGSRGFFTALLKHLSRIHNYSAVETSKPLFGEHYVRVKSYCNDQSTGTLEIVSEDLSCLKGKHVLIVEDIIDTGKTLVKFCEYLKKFEIKTVAIACLFIKRTPLWNGFKADFVGFSIPDHFVVGYSLDYNEIFRDLDHCCLVNDEGKKKYKA
3OZG_1_k12
1
-8.6
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8117
O62641
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4ZF7_3_k12
0
-3
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s486
P31224
[C@@H1][Branch2][Ring1][=C][CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][C@@H1][Branch1][#C][CH2][C@H1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][CH2][OH0][H][=OH0][Branch2][Ring1][O][NH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][CH2][C@@H1][CH2][C@@H1][CH2][C@H1][Branc...
CC(C)C[C@@H](NC(=O)OC[C@H]1C[C@@H]2CCC[C@@H](C2)C1)C(=O)N[C@H](CO)C[C@@H]1C=CNC1=O
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RKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
7LKR_5_k12
1
-7.9
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174
P21675
[CH2][Branch1][Ring2][CH2][OH0][H][OH0][H]
OCCO
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9BBH_2_k12
0
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s615
Q6P9V9
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COc1cc(C2NC=CC3=C2NC(c2cccc4[nH]ccc24)N3)cc(OC)c1OC
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5H7O_2_k12
1
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753
Q08881
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7B0O_1_k12
0
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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DREKLLTESGVYGTFATFQMDHDWWDLPGESRVISVAEVKGLVEQWSGKILVESYLLRGLSDHADLMFRVHARTLSDTQQFLSAFMGTRLGRHLTSGGLLHGVSKKPTYVAGFPESMKTELQVNGESGSRPYAIVIPIKKDAEWWALDQEARTALMQEHTQAALPYLKTVKEKLYHSTGLDDVDFITYFETERLEDFHNLVRALQQVKEFRHNRRFGHPTLLGTMSPLDEILEKFAQ
4M05_1_k12
0
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965
P00183
[CH2][Branch1][=N][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)O
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RGRDYEKNKVCKEFSHLGKEDFTSLSLVLYSRKFPSGTFEQVSQLVKEVVSLTEACCAEGADPDCYDTRTSALSAKSCESNSPFPVHPGTAECCTLCMAALKHQPQEFPTYVEPTNDEICEAFRKDPKEYANQFMWEYSTNYGQAPLSLLVSYTKSYLSMVGSCCTSASPTVCFLKERLQLKHLSLLTTLSNRVCSQYAAYGEKKSRLSNLIKLAQKVPTADLEDVLPLAEDITNILSKCCESASEDCMAKELPEHTVKLCDNLSTKNSKFEDCCQEKTAMDVFVCTYFMPAAQLPELPDVELPTNKDVCDPGNTKVMDK...
1J78_2_k12
0
-4
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s548
P31947
[C@H1][Branch1][N][CH0][=CH1][CH0][Branch1][C][CH3][=CH1][CH1][=CH1][Ring1][#Branch1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][C@@H1][NH0][Branch1][C][H][CH2][CH2][CH2][Ring1][=Branch1]
Cc1cccc([C@@H](c2ccccc2)[C@H]2CCCN2)c1
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GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWTRTPSLPG
6FBY_1_k12
2
-6.8
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s394
P19784
[ClH0][CH0][=CH1][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][S][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][OH1][CH1][=CH1][Ring1][=Branch2][OH0][CH1][Ring2][Ring1][Ring1][CH0][Branch1][C][ClH0][=CH1][Ring2][Ring1][Branch2]
O=C(O)c1ccc(C2=C(O)C(O)=C3C=C(Cl)C=C(Cl)C3O2)cc1
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PGPAAGSRARVYAEVNSLRSREYWDYEAHVPSWGNQDGYQLVRKLGRGKYSEVFEAINITNNERVVVKILKPVKKKKIKREVKILENLRGGTNIIKLIDTVKDPVSKTPALVFEYINNTDFKQLYQILTDFDIRFYMYELLKALDYCHSKGIMHRDVKPHNVMIDHQQKKLRLIDWGLAEFYHPAQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRREPFFHGQDNYDQLVRIAKVLGTEELYGYLKKYHIDLDPHFNDILGQHSRKRWENFIHSENRHLVSPEALDLLDKLLRYDHQQRLTAKEAME...
5M56_2_k12
1
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92162323
Q06187
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][C][CH3][C@@H1][Branch1][C][CH3][CH3]
CC(C)[C@H](C)[C@@H](N)C(=O)O
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IDPFTKTSLYESTLKNQTDLLKVTQSTVEDFRSTNQSFTRALEKDIANLPYQSLITEENIINNVGPILKYYRHSINALNVYLGLNNGKVLLSQKSMPELRDDLDIKTKDWYQEALKTNDIFVTPAYLDTVLKQYVITYSKAIYKDGKIIGVLGVDIPSEDLQNLVAKTPGNTFLFDQKNKIFAATNKELLNPSIDHSPVLNAYKLNGDNNFFSYKLNNEERLGACTKVFAYTACITESADIINK
6W3O_1_k12
2
-6.7
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679
Q9BPX1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6GTB_4_k12
0
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9549238
P71063
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COc1ccc(-c2c(C(=O)NS(=O)(=O)c3ccccc3)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1
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2HFP_1_k12
1
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78225628
A0A516RTC5
[CH2][Branch1][=N][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCNC1CCCCC1
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6V1R_1_k12
0
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753
Q8ZRZ3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5ZZ7_1_k12
0
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753
P27809
[CH2][Branch1][=Branch2][CH1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
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1S4N_1_k12
0
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5288845
I3DZK9
[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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3AWM_2_k12
0
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s580
P37780
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)O[C@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]1O)CN2
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7M15_1_k12
1
-11.3
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3158
Q9N2B1
[OH0][CH2][CH0][=CH0][Branch2][Ring1][=Branch1][CH0][=Branch1][=Branch2][=CH1][CH2][CH2][NH0][Branch1][C][CH3][CH3][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][P][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring2][Ring1][Ring1]
CN(C)CCC=C1c2ccccc2COc2ccccc21
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MPLVVVLSTICLVTVGLNLLVLYAVRSERKLHTVGNLYIVSLSVADLIVGAVVMPMNILYLLMSKWSLGRPLCLFWLSMDYVASTASIFSVFILCIDRYRSVQQPLRYLKYRTKTRASATILGAWFLSFLWVIPILGWNHRREDKCETDFYDVTWFKVMTAIINFYLPTLLMLWFYAKIYKAVRQHCLHMNRERKAAKQLGFIMAAFILCWIPYFIFFMVIAFCKNCCNEHLHMFTIWLGYINSTLNPLIYPLCNENFKKTFKRILHINIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRN...
3RZE_3_k12
1
-10.2
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6503
Q6F2U9
[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
GdAaMpAaPaSaYeRaVeKdRqMdDlIlAlKpNdDpEfEqCeVeVeNdAlAaNaPqRvGlLdPcGdDdGdVsCsKvAsVvYcKvKsWqPvEvSqFsKpNpSqAhThPdVqGlTaAwKdTwVrMdCsGpTnYrPiVyIiHyAfVyGqPaNqFcSlNpYdTpEpSvEvGrDlRnEsLlAlAsAsYlRlEnVvAlKvEvVvTvRvLsGvVtNqSaVyAeIyPeLqLhScTqGdVnYsSvGsGpKdDhRcLlTvQsSsLvNvHsLnFcTvArMpDvSpTpDrAhDhVyVyIyYyCdRnDdKpEvWsEnKvKvIvSvEvAvIrQv...
GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRTPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQM...
7H6Z_3_k12
0
-4.1
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s132
Q9BPX1
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Ring1]
CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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GMLKNDQLDQWDRDNFFHPSTHLAQHARGESANRVIKTASGVFIEDRDGTKLLDAFAGLYCVNVGYGRQEIAEAIADQARELAYYHSYVGHGTEASITLAKMILDRAPKNMSKVYFGLGGSDANETNVKLIWYYNNILGRPEKKKIISRWRGYHGSGLVTGSLTGLELFHKKFDLPVEQVIHTEAPYYFRREDLNQTEEQFVAHCVAELEALIEREGADTIAAFIGEPILGTGGIVPPPAGYWEAIQTVLNKHDILLVADEVVTGFGRLGTMFGSDHYGLEPDIITIAKGLTSAYAPLSGSIVSDKVWKVLEQGTDENGP...
3FCR_2_k12
2
-5.2
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753
Q9FUS8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SLKIAPANADFAFRFYYLIASETPGKNIFFSPLSISAAYAMLSLGACSHSRSQILEGLGFNLTELSESDVHRGFQHLLHTLNLPGLETRVGSALFLSHNLKFLAKFLNDTMAVYEAKLFHTNFYDTVGTIQLINDHVKKETRGKIVDLVSELKKDVLMVLVNYIYFKALWEKPFISSRTTPKDFYVDENTTVRVPMMLQDQEHHWYLHDRYLPCSVLRMDYKGDATVFFILPNQGKMREIEEVLTPEMLMRWNNLLRKRNFYKKLELHLPKFSISGSYVLDQILPRLGFTDLFSKWADLSGITKQQKLEASKSFHKATLD...
6F4U_1_k12
0
-3.4
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P83689
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445395
Q9Y8Q3
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MdRdSdYdRdAdQdGdPdLdPpGdFdYqHpYpYdPkGaVfPwAwVwVkGwVfRdVdEpEhRaViNaFtCePtAaVrWpNkTdGwLdSdAvDvPqPtLkFiGkVgSkIaSfPpKpRaFpTvHvGvLrLcLvKvAvRqRkFiSkAtSfFfHaPfFpGvQcKlDvLvVnHvWvLsGhSpHdSgGpRvEpVdDrKpGvQpAqPdHwFdLaGdHpTvGgVtPtIgLhEpGhAgYqAkAmYfEiLwEgLfLdEdVwHaTdFdGpDrHiDiLmFtVmGtRgVgVdAdVmWdEhEpEvGvLqLdDvRpPgKqPaGfLtAgLwLiYdYr...
MRSYRAQGPLPGFYHYYPGVPAVVGVRVEERVNFCPAVWNTGLSADPPLFGVSISPKRFTHGLLLKARRFSASFHPFGQKDLVHWLGSHSGREVDKGQAPHFLGHTGVPILEGAYAAYELELLEVHTFGDHDLFVGRVVAVWEEEGLLDRPKPGLALLYYGKGLYGRPAEETFAP
3ZOE_1_k12
1
-11.7
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73412688
P08337
[CH1][Branch1][Ring1][OH0][H][=CH1][SH0][H]
OC=CS
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAAAINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK
1C6E_1_k12
0
-2
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7466
P53667
[CH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][=CH1][CH1][=CH0][Branch1][C][BrH0][CH1][=CH1][Ring1][#Branch2]
CC(=O)c1ccc(Br)cc1
SdGaFdRdKqMdAaFpPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVrIlCdTdSpEvDcMfLaNpPhNdYsEvDvLsLvIvRpKdSdNqHvNrFiLwViQgArGpNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCaYaNnGrShPtSdGdViYgQmCwAgMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGnStVwGtFwNdIdDdYdDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
8JCJ_1_k12
0
-4.6
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s703
Q92974
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6C6C_3_k12
0
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s960
D3JV03
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8CIW_3_k12
1
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s654
Q3L181
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3V3L_1_k12
1
-9.2
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174
Q9CWG8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4G67_1_k12
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s662
625171
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NC(=O)c1c(F)ccc(OCC2NC3=CC(Cl)=CNC3S2)c1F
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3VOB_1_k12
1
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444205
P01008
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1NQ9_1_k12
0
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174
P38501
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3TM9_1_k12
0
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s694
P9WNX1
[NH0][Branch2][Ring2][=Branch1][CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][S][CH0][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][OH0][CH2][OH0][Ring1][#Branch1][CH2][NH0][Branch1][C][H][NH0][Ring1][#C][CH1][=CH1][Ring2][Ring1][Ring2][Branch1][C][H][CH2][CH2][CH2][NH0][Branch1][C][CH3][CH3]
CN(C)CCCNC1C=CN2NCC(c3ccc4c(c3)OCO4)=C2N1
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6I82_3_k12
1
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753
P0DOH8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4CLS_2_k12
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5288834
Q9WYP7
[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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5B7Y_2_k12
0
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s754
O60674
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CCc1cc(O)c(F)cc1C1=CC2=CNC(NCCCCCN(C)C)NC2C(N[C@@H](C)CO)=C1
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7Q7W_1_k12
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681613
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8117
P12821
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4UFB_3_k12
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54193602
P00918
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C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2C(=CC=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C
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3X31_1_k12
1
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702
P68712
[OH0][Branch1][C][H][CH2][CH3]
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8U0R_2_k12
0
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s443
P03952
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5FCY_1_k12
1
-14.4
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s252
Q5R7D3
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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AAIYGGVEGGGTRSEVLLVSEDGKILAEADGLSTNHWLIGTDKCVERINEMVNRAKRKAGVDPLVPLRSLGLSLSGGDQEDAGRILIEELRDRFPYLSESYLITTDAAGSIATATPDGGVVLISGTGSNCRLINPDGSESGCGGWGHMMGDEGSAYWIAHQAVKIVFDSIDNLEAAPHDIGYVKQAMFHYFQVPDRLGILTHLYRDFDKCRFAGFCRKIAEGAQQGDPLSRYIFRKAGEMLGRHIVAVLPEIDPVLFQGKIGLPILCVGSVWKSWELLKEGFLLALTQGREIQAQNFFSSFTLMKLRHSSALGGASLGAR...
2CH6_1_k12
1
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s451
Q9WVG6
[CH0][Branch1][P][OH0][CH1][NH0][Branch1][C][H][CH1][=CH0][Branch1][C][ClH0][CH1][=CH0][Ring1][Branch2][ClH0][=CH1][CH1][=CH0][Branch1][P][OH0][CH1][NH0][Branch1][C][H][CH1][=CH0][Branch1][C][ClH0][CH1][=CH0][Ring1][Branch2][ClH0][CH1][=CH1][Ring2][Ring1][#Branch2]
ClC1=CNC(Oc2ccc(OC3NC=C(Cl)C=C3Cl)cc2)C(Cl)=C1
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1XLS_1_k12
1
-10.6
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s32
P32882
[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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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVP...
6F7C_1_k12
2
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373858
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8DHF_4_k12
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P33038
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6DQ9_1_k12
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8117
Q65900
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OCCOCCO
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7BEW_2_k12
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679
Q8FVS7
[OH0][=S@@][Branch1][C][CH3][CH3]
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5DB1_1_k12
0
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86340293
P06820
[ClH0][CH0][=CH1][CH2][CH0][=CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH2][CH2][CH2][NH0][Branch1][Ring1][CH2][CH3][CH2][CH3][CH1][=CH1][NH0][Branch1][C][H][CH0][Ring2][Ring1][Ring1][=CH1][Ring2][Ring1][#Branch1]
CCN(CC)CCC[C@@H](C)NC1=C2CC=C(Cl)C=C2NC=C1
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4FGL_2_k12
1
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P16442
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1GWO_1_k12
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447315
P49336
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3NW3_3_k12
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753
P84998
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5HHC_1_k12
0
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5288834
P32914
[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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2EXU_1_k12
0
-3.9
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1567
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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5XVV_1_k12
0
-2.3
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s613
P16083
[CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][CH0][=CH0][Ring1][Branch2][CH2][C@H1][NH0][Ring1][Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][=C][Ring1][#Branch2]
COc1cc2c(cc1OC)[C@H]1Cc3cc(O)ccc3N1C2=O
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AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKK...
3OX2_1_k12
1
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181567
P16152
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O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12
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3O2K_3_k12
1
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259994
P39900
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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4EFS_3_k12
0
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