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
132275072
P39841
[CH1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][C][FH0][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@H1][Branch1][#Branch2][C@H1][Branch1][Ring1][OH0][H][CH2][CH2][OH0][H][OH0][Ring2][Ring1][=Branch2]
CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)C(C(=O)O)O[C@H]1[C@H](O)CCO
RdDfFfNdNaLqTaKfGaLaCdTfIfNqSdWwHfIfYdGaKwDqNlAqVvRaIvGlElDpSaDaVfLfVfTwRfElPkYeVwSaCdDdPlDvEaCiRkFiYkAtLkStQqGqTgTgIcRlGgKpHvSlNfGpTaIvHdDqRaSdQqYrRiAfLiIwSiWfPhLtSrShPgPhTgVpYpNgSiRhVgElCgItGaWrSaSkTeSkCyHqDrGnKpTwRmMwSiIwChIwShGdPdNqNqNwAiSkAiVfIiWaYtNnRsRhPtVdTdEiIgNiTaWdAqRrNgIpLwRhTwQaEsSyEyCfVdCdHhNrGqVwCtPwVtVk...
RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTD...
5W2W_6_k12
2
-6.8
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679
P04058
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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MIKQRTLKRIVQATGVGLHTGKKVTLTLRPAPANTGVIYRRTDLNPPVDFPADAKSVRDTMLCTCLVNEHDVRISTVEHLNAALAGLGIDNIVIEVNAPEIPIMDGSAAPFVYLLLDAGIDELNCAKKFVRIKETVRVEDGDKWAEFKPYNGFSLDFTIDFNHPAIDSSNQRYAMNFSADAFMRQISRARTFGFMRDIEYLQSRGLCLGGSFDCAIVVDDYRVLNEDGLRFEDEFVRHKMLDAIGDLFMCGHNIIGAFTAYKSGHALNNKLLQAVLAKQEAWEYVTFQDDAELPLAFKAP
3P3G_1_k12
0
-2
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s614
W7JX98
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CC1=CC(C[C@@H]2CNC[C@@H]2OCCCCC=C2C=CC=C(N)N2)NC(N)=C1
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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKD...
4CWX_2_k12
1
-8.3
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174
Q8IXJ6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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RLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQ
8QTU_2_k12
0
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753
Q5R774
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3A8Z_1_k12
0
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s42
P19909
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NC1=C2NCN([C@@H]3O[C@@H](COP(O)O)[C@@H](O)[C@H]3O)C2NCN1
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3TY9_3_k12
1
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s643
P0ABQ6
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COc1cc(CC2=C(N)NC(N)NC2)cc(OC)c1OC
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6XG5_2_k12
1
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439353
Q3L181
[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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4UOZ_1_k12
2
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169972052
Q12BV1
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3KHL_1_k12
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448032
Q8Y8D7
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CCOCCOCCOCCOCCOCCOCCOCCO
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2ZRC_2_k12
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174
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[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5PLX_1_k12
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679
P00374
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7BDF_1_k12
0
-2.6
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174
Q925G1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7HG3_1_k12
0
-2.5
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753
Q57IS0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7C14_2_k12
0
-3.3
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B1MHW4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6YYD_1_k12
0
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s89
B0YN54
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3S0I_1_k12
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1567
P37582
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
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1C62_1_k12
0
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8200
P9WIX7
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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MKKEFSAGGVLFKDGEVLLIKTPSNVWSFPKGNIEPGEKPEETAVREVWEETGVKGEILDYIGEIHYWYTLKGERIFKTVKYYLMKYKEGEPRPSWEVKDAKFFPIKEAKKLLKYKGDKEIFEKALKLKEKFKL
3I7U_2_k12
0
-2.6
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753
P00720
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8AI3_2_k12
0
-2.6
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444205
P01857
[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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4WI2_3_k12
0
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A7UX13
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5V1X_1_k12
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s658
P06715
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6GFZ_1_k12
1
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767
Q5R5H1
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
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2OJV_3_k12
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2XYB_4_k12
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62551
A2RI47
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4MUU_8_k12
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6LPY_2_k12
1
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4713218
P80025
[NH0][Branch1][C][H][Branch1][C][H][CH2][SH0][H]
NCS
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4GM7_6_k12
0
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s406
Q97W02
[C@@H1][Branch1][#Branch2][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][=Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][O][CH1][=CH1][Ring2][Ring1][#Branch1]
NC1C=CN([C@H]2C=C[C@H](COP(O)O)O2)C(=O)N1
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3V6J_1_k12
2
-6.2
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447053
P12499
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1QOT_1_k12
0
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s719
P9WQD9
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4C72_1_k12
1
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753
P29474
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4E69_1_k12
0
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12000813
P13726
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3HMY_1_k12
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s588
Q8LPD9
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8QIN_1_k12
1
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174
P0A3G3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6XT8_2_k12
0
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753
Q5UNS9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdPdPdGdPdKdGdDdPdGdPdKdGdDdPdGdPdPdGdAdRdGdQdAdGdVdLdGdFdPdGdPdPdGdPdPdGdPdKdGdDdKdGdDdPdGdGdYdGdPdKdGdPdPdGdDdKdGdPdPdGdDdPdGdPdPdGdAdRdGdEdPdGdNdIdGdFdPdGdPdPdGdPdKdGdPdKdGdDdPdGdDdPdGdGdYd
GPPGPKGDPGPKGDPGPPGARGQAGVLGFPGPPGPPGPKGDKGDPGGYGPKGPPGDKGPPGDPGPPGARGEPGNIGFPGPPGPKGPKGDPGDPGGY
6Q3P_3_k12
0
-2.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
171548
P71411
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][C@H1][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][SH0][CH2][C@H1][Ring2][Ring1][Ring1][Ring1][=N]
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
GdIpTaGaTwWkYaNwQpLlGgSkTiFwIhVwTdAaGdAqDcGwAkLiTwGdTwYiEaSgAsVdGdNqAaEhSdRiYfVtLkTiGwRtYwDpSnApPdAdTpDpGqSdGfTiAwLiGkWmTkVtAqWrKdNdNpYpRdNhAqHqSkAmTkTmWwStGfQtYwVhGdGdApEwAiRkItNkTtQkWmLkLiTaShGdTdTpEpAvNcArWvKvSgTiLdViGdHiDiTmFmTtKnVdKhPd
GITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKP
2GH7_3_k12
1
-7.3
[0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0]
8172
P04191
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
GdAfHdWaGaYcSdGdScIrGrPlEvHcWvGcDvLrSdPvElYqLvMcCsKpIvGpKlNfQaSdPdIaDeIaNeSpAvDqAfVaKaAdCdLaAdPfVwSdVwYfYaVdSqDfAwKfYwVwVaNqNaGlHqTwIiKkVtVaMgGpGfRpGtYfViVdVdDpGnKfRtFwYtLfKgQmFkHtFkHfAaPfSdEqHyThVyNnGpKdHtYaPgFmEkAmHwFtVwHtLaDtKpNvGgNaIiTeViLeGiVaFgFeKhVaGdKaEaNqPpElLvEvKqVqWlRvVfMtPdElEdPrGpQdKmRdHgLgTpAdRgIhDdPvEvKs...
GAHWGYSGSIGPEHWGDLSPEYLMCKIGKNQSPIDINSADAVKACLAPVSVYYVSDAKYVVNNGHTIKVVMGGRGYVVVDGKRFYLKQFHFHAPSEHTVNGKHYPFEAHFVHLDKNGNITVLGVFFKVGKENPELEKVWRVMPEEPGQKRHLTARIDPEKLLPENRDYYRYSGSLTTPPCSEGVRWIVFKEPVEMSREQLEKFRKVMGFDNNRPVQPLNARKVMK
4UOV_4_k12
0
-2.7
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70931
P15180
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64960
P02945
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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1QM8_7_k12
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444205
A2QSY5
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1UWC_1_k12
0
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P00533
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3B0C_1_k12
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174
O66496
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5KVQ_2_k12
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4NZD_2_k12
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Q12737
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447053
P43379
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5CXY_2_k12
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753
Q9BPX1
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5M61_1_k12
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69152333
P00742
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2UWO_1_k12
1
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444205
P11609
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6OMG_2_k12
0
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174
P32882
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PLLAAPLAVGDTIGFFSSSAPATVTAKNRFFRGVEFLQRKGFKLVSGKLTGKTDFYRSGTIKERAQEFNELVYNPDITCIMSTIGGDNSNSLLPFLDYDAIIANPKIIIGYADTTALLAGIYAKTGLITFYGPALIPSFGEHPPLVDITYESFIKILTRKQSGIYTYTLPEKWSDESINWNENKILRPKKLYKNNCAFYGSGKVEGRVIGGNLNTLTGIWGSEWMPEIRNGDILFIEDSRKSIATVERLFSMLKLNRVFDKVSAIILGKHELFDCAGSKRRPYEVLTEVLDGKQIPVLDGFDCSHTHPMLTLPLGVKLAI...
3TLC_1_k12
0
-3.2
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753
O87489
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3B9W_1_k12
0
-3.3
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174
P9WID5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PRD_1_k12
0
-2.4
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8200
P36837
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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8B1G_1_k12
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5288845
Q9LEU8
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P03366
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Q9ZWC8
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4J0M_1_k12
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3893
Q9UBT2
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3ANP_2_k12
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6503
P26664
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2VZC_1_k12
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311
Q8Y8D7
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444205
P50172
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3O9W_1_k12
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445184
P30419
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4AX6_1_k12
0
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444205
Q9Y251
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5E9C_4_k12
0
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439709
P05656
[C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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5FKB_4_k12
2
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3081444
P29274
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s617
P29473
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3JWY_4_k12
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311
Q9NX74
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6EG1_7_k12
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s730
Q9R1E6
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CC1CSC(CNC(=O)C2C=CNN2)N1
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MSPNGNLIRMLVLFFLESELHEHAAYLVDSLWESSQELLKDWECMTELLLEEPVEEAMSDRQESALIELMVCTIRQAAEAHPPVGRGTRVLTAKERKTQIDDRNKLTEHFIITLPMLLSKYSADAEKVANLLQIPQYFDLEIYSTGRMEKHLDALLKQIKFVVEKHVESDVLEACSKTYSILCSEEYTIQNRVDIARSQLIDEFVDRFNHSVEDLLQEEADDDDIYNVLSTLKRLTSFHNAHDLTKWDLFGNCYRLLKTGIEHGAMPEQIVVQALQCSHYSILWQLVKITDGSPSKEDLLVLRKTVKSFLAVCQQCLSNV...
5QSO_1_k12
0
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11950431
P00742
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O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc2c(c1F)CCNC2
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IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTR
2Y7X_1_k12
1
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8117
Q9H930
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MSTTGQIIRCKAAVAWEAGKPLVIEEVEVAPPQKHEVRIKILFTSLCHTDVYFWEAKGQTPLFPRIFGHEAGGIVESVGEGVTDLQPGDHVLPIFTGECGECRHCHSEESNMCDLLRINTERGGMIHDGESRFSINGKPIYHFLGTSTFSEYTVVHSGQVAKINPDAPLDKVCIVSCGLSTGLGATLNVAKPKKGQSVAIFGLGAVGLGAAEGARIAGASRIIGVDFNSKRFDQAKEFGVTECVNPKDHDKPIQQVIAEMTDGGVDRSVECTGSVQAMIQAFECVHDGWGVAVLVGVPSKDDAFKTHPMNFLNERTLKGT...
8CON_2_k12
0
-3.2
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5232593
Q5GT41
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
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5VS0_1_k12
0
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s85
Q652L6
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5JCN_3_k12
1
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967
P17900
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH0][Ring1][#Branch2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)c1cc(=O)[nH]c(=O)[nH]1
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1D3G_2_k12
1
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s880
P00338
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5W8H_1_k12
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s137
P22985
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4YRW_3_k12
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3M8Z_2_k12
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86287502
W7JX98
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4RKZ_2_k12
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444655
P01857
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NC(=[NH2+])c1ccccc1
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6XEE_1_k12
0
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s72
O34383
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)[C@@H]2NCN1
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4J8O_1_k12
1
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s21
P32882
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COC1=C(Cc2ccc(N3CC=CN3)cc2)C(Cl)=C2CC([C@@](O)(C3=CNCN3C)c3ccc(Cl)cc3)=CC=C2N1
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5UHI_1_k12
1
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s496
P32357
[C@H1][Branch2][Ring1][S][NH0][Branch2][Ring1][O][CH0][=Branch1][C][=OH0][CH2][CH2][CH1][OH0][NH0][Branch1][C][H][CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][Ring1][N][H][Branch2][Ring1][=C][CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][C@H1][Branch1][#Branch2][CH0][Branch1][=Br...
NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCC1C=C(c2ccccc2)NO1
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MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG
3LIR_1_k12
1
-9.4
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8200
Q2QRV3
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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SVHPDLRDVFSKMSFFDKIGFLFIHAFDKRNLWHKVPVPIGLLYLNTRRTLLEKYNLLAVGRSSHGALFDPKEFLYRTEDGKYNDPHNAEAGSQNTFFGRNMEPVDQQDELMSPDPFVVATKLLARREYKDTGKQFNILAAAWIQFMVHDWMDHMEDTGQIGITAPKEVANECPLKSFKFHPTKELPTNSDGIKIGHYNIRTAWWDGSAVYGNNEERAEKLRTYVDGKLVIGDDGLLLHKENGVALSGDIRNSWAGVSILQALFVKEHNAVCDAIKEEHPNLSDEELYRYAKLVTSAVIAKVHTIDWTVELLKTKTMRAA...
4KVL_4_k12
0
-4.2
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444205
P15121
[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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EYSPNTQQGRTSIVHLFEWRWVDIALECERYLAPKGFGGVQVSPPNENVAIYNPFRPWWERYQPVSYKLCTRSGNEDEFRNMVTRCNNVGVRIYVDAVINHMCGNAVSAGTSSTCGSYFNPGSRDFPAVPYSGWDFNDGKCKTGSGDIENYNDATQVRDCRLTGLLDLALEKDYVRSKIAEYMNHLIDIGVAGFRLDASKHMWPGDIKAILDKLHNLNSNWFPAGSKPFIYQEVIDLGGEPIKSSDYFGNGRVTEFKYGAKLGTVIRKWNGEKMSYLKNWGEGWGFVPSDRALVFVDNHDNQRGHGAGGASILTFWDARL...
4GQR_1_k12
0
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s48
Q9RME2
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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](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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SIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPRSNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV
1YE4_1_k12
1
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12391
P02945
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCC
IdTvGvRdPlElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAsFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTvIsLvAlLlVnGvAlDsGnIlMlIsGvTlGlLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSpMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5B6Z_6_k12
0
-3.5
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22466004
Q76LV2
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4YKZ_1_k12
1
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135074
Q8DIF8
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CCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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4IL6_2_k12
0
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753
O58456
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2P9D_3_k12
0
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s621
Q3YA36
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5AHF_2_k12
1
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8117
P14779
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4N97_1_k12
0
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8172
P40859
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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MVTHRQRYREKVSQMVSWGHWFALFNILLSLVIGSRYLFIADWPTTLAGRIYSYVSIIGHFSFLVFATYLLILFPLTFIVGSQRLMRFLSVILATAGMTLLLIDSEVFTRFHLHLNPIVWQLVINPDENEMARDWQLMFISVPVILLLELVFATWSWQKLRSLTRRRRFARPLAAFLFIAFIASHVVYIWADANFYRPITMQRANLPLSYPMTARRFLEKHGLLDAQEYQRRLIEQGNPDAVSVQYPLSELRYRDMGTGQNVLLITVDGLNYSRFEKQMPALAGFAEQNISFTRHMSSGNTTDNGIFGLFYGISPSYMDG...
6XLP_3_k12
0
-4.3
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445395
Q8RNT4
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH1][CH0][Bra...
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
DdLkVkSkCkSkYwRkSwLfAfAdPpDlLqTaLlRvDnLvLvDvIvVqEvTvSlQlAvHlNcAvRvAlQvLkTfGwAeLwFeYdSdQdGrVmFiFiQiWmLiEmGgRdPpAvAsVcAvEvVvMvTvHvIvQqRvDdRpRrHtShNpVgEdIpLiAdEmEdPgIdApKdRdRdFgAvGvWgHsMyQhLySdCdSdEpAvDrMnRvSvLsGvLd
DLVSCSYRSLAAPDLTLRDLLDIVETSQAHNARAQLTGALFYSQGVFFQWLEGRPAAVAEVMTHIQRDRRHSNVEILAEEPIAKRRFAGWHMQLSCSEADMRSLGL
2IYI_2_k12
1
-9.9
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753
Q14160
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdDdLqAqAdTkTdSdRlEvDvFlRlLvLqAlAlEpHaRqVkVdPkViTkRgKkVdLfAaDlSpEdTdPqLvSnAlYqRcKlLqAaAvNlRfPaGfTkFkLkLkEwSfAdEaNlGqRhSdWtSdRfWkSiFkIiGqArGdAqPqTkAkLwTfVdRdEpGqQwAiVdWmLqGhAdVdPdKpDlAqPdTtGtGdDhPsLlRvAsLlQvVvTvLlEvLrLhAfTgAdDpPpGdLdPdPpLfSqGfGfMwVfGwFwFaAaYlDcMlVcRcRvLvEdRpLaPdEdRqAaVaDaDpLpCpLdPtDrMiLmLtLgLrArTqDwVmAw...
ADLAATTSREDFRLLAAEHRVVPVTRKVLADSETPLSAYRKLAANRPGTFLLESAENGRSWSRWSFIGAGAPTALTVREGQAVWLGAVPKDAPTGGDPLRALQVTLELLATADPGLPPLSGGMVGFFAYDMVRRLERLPERAVDDLCLPDMLLLLATDVAAVDHHEGTITLIANAVNWNGTDERVDWAYDDAVARLDVMTAALGQPLPSTVATFSRPEPRHRAQRTVEEYGAIVEYLVDQIAAGEAFQVVPSQRFEMDTDVDPIDVYRILRVTNPSPYMYLLQVPNSDGAVDFSIVGSSPEALVTVHEGWATTHPIAGTR...
5CWA_3_k12
0
-3.3
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54294270
G4NAP4
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)CO
SdNlPpNaPqFaQdTdTvLlGlTlDvAlQlWvVvVlFlAvVvMlAvLvAlAlIvVvFlSvIvAvVlQvFvRdPdLvPvLlRnLvTlYsYvVlNqIsAvIlCsTvIlAsAsTvAlYsYvAvMcAnVvNcGrGvDvNrKdPdTwAaGdTdGdApDnEiRhQhVfIrYlAsRvYlIvDsWqVlFpTnTvPlLsLlLlLvDlLlVlLvLqTwNqMdPdApTvMlInAvWlIlMnGvAlDsInAlMlIsAvFlGlIvIvGlAlFrTdVpGdSdYcKsWvFvYsFlVvVsGsCvIvMsLlAvVvLnAlWvGsMlIcNvPvIlFpKd...
SNPNPFQTTLGTDAQWVVFAVMALAAIVFSIAVQFRPLPLRLTYYVNIAICTIAATAYYAMAVNGGDNKPTAGTGADERQVIYARYIDWVFTTPLLLLDLVLLTNMPATMIAWIMGADIAMIAFGIIGAFTVGSYKWFYFVVGCIMLAVLAWGMINPIFKEELQKHKEYTGAYTTLLIYLIVLWVIYPIVWGLGAGGHIIGVDVEIIAMGILDLLAKPLYAIGVLITVEVVYGKL
5AWZ_5_k12
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445395
Q06187
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH1][CH0][Bran...
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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MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIE
3W1R_1_k12
1
-9.4
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s202
P0DTC1
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][C@H1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][R...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)[C@H]2NCN1
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TSVEKFLIEKFGSVSDLMQLSEGEESRAFSFDVGGRGYVLRVNSCADGFYKDRYVYRHFASAALPIPEVLDIGEFSESLTYCISRRAQGVTLQDLPETELPAVLQPVAEVMDAIAAADLSQTSGFGPFGPQGIGQYTTWRDFICAIADPHVYHWQTVMDDTVSASVAQALDELMLWAEDCPEVRHLVHAAFGSNNVLTDNGRITAVIDWSEAMFGDPLYEVANIFFWRPWLACMEQQARYFERRHPELAGSPRLRAYMLRIGLDQLYQSLVDGNFDDAAWAQGRCDAIVRSGAGT
3W0P_1_k12
1
-7.6
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