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
176
P11609
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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8PJD_1_k12
0
-2.9
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753
Q04957
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6N8W_1_k12
0
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s279
O15648
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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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6SY7_1_k12
1
-8.9
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753
A8IAD8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MLYAQVNGINLHYEIEGQGQPLLLIMGLGAPAAAWDPIFVQTLTKTHQVIIYDNRGTGLSDKPDMPYSIAMFASDAVGLLDALNIPRAHVFGVSMGGMIAQELAIHYPQRVASLILGCTTPGGKHAVPAPPESLKALEGRAGLTPEEAIREGWKLSFSEEFIHTHKAELEAHIPRLLAQLTPRFAYERHFQATMTLRVFKQLKEIQAPTLVATGRDDMLIPAVNSEILAREIPGAELAIFESAGHGFVTSAREPFLKVLKEFLARQSV
6EB3_3_k12
0
-2.9
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8117
G2QG48
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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AAIDECLKNAKVPVTARNSTEWKTDASPFNDRLPYTPAAIAKPATVEHIQAAVLCAAEVGVKANPKSGGHSYASFGLGGEDGHLVVELDRMYNVTLDPETHIATVQPGARLGHIATVLYEEGKRAFSHGTCPGVGVGGHSLHGGFGFSSHSHGLAVDWITSADVVLANGSLVTASETENPDLFWALRGAGSNFGIVASFRFKTFAAPPNVTSYEINLPWTNSSNVVKGWGALQEWLLNGGMPEEMNMRVLGNAFQTQLQGLYHGNASALKTAIQPLLALLDANLSSVQEHDWMEGFRHYAYSGEIDITDPGYDQSETFYS...
5L6F_3_k12
0
-2.8
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174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7MR9_1_k12
0
-3.4
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Q03T06
[OH0][=S@][Branch1][C][CH3][CH3]
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7G9I_2_k12
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7WIK_3_k12
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124886
O43924
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6SPV_1_k12
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8172
P0A962
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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TVDGLATAVRGGDRAALPRAITLVESTRPDHREQAQQLLLRLLPDSGNAHRVGITGVPGVGKSTAIEALGMHLIERGHRVAVLAVDMARLAVHPNAYIRTLGGVTRATRETVVLLEAAGFDVILIETVGVGQSEVAVANMVDTFVLLTLARTGDQLQGIKKGVLELADIVVVNKADGEHHKEARLAARELSAAIRLIYPREALWRPPVLTMSAVEGRGLAELWDTVERHRQVLTGAGEFDARRRDQQVDWTWQLVRDAVLDRVWSNPTVRKVRSELERRVRAGELTPALAAQQILEIANLTD
4GT1_2_k12
0
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s572
P15121
[C@@H1][Branch1][#Branch2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH3][Branch1][S][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH3][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][O][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
CC=CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO)OC(=O)CCCC
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6RCK_3_k12
0
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174
P00760
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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RVARLEKKVSALEKKVALEKEVARLKKLVGE
3W92_3_k12
0
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s619
P11309
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CN1CC(c2cc3c(cc2C(F)F)N(c2ccc4sc(=O)n(C)c4c2)CCC3)=CN1
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6AY5_2_k12
1
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6013
P00183
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C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
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5JKW_1_k12
1
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448301
O57947
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C[N+]1(C)CCC[C@H]1C(=O)O
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1SW1_1_k12
2
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Q0A2Q7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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AEYVRALFDFNGNDEEDLPFKKGDILRIRDKPEEQWWNAEDSEGKRGMIPVPYVEKYR
5L23_2_k12
0
-2.6
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445184
P00760
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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6G95_5_k12
0
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8117
Q15PR4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3UPB_2_k12
0
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753
Q9Z148
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6EY1_2_k12
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P19549
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445184
P31614
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P19573
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7AQ9_1_k12
0
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8172
P01903
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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SIEKIWAREILDSRGNPTVEVDLYTAKGLFRAAVPSGASTGIYEALELRDGDKQRYLGKGVLKAVDHINSTIAPALISSGLSVVEQEKLDNLMLELDGTENKSKFGANAILGVSLAVCKAGAAERELPLYRHIAQLAGNSDLILPVPAFNVINGGSHAGNKLAMQEFMILPVGAESFRDAMRLGAEVYHTLKGVIKDKYGKDATNVGDEGGFAPNILENSEALELVKEAIDKAGYTEKIVIGMDVAASEFYRDGKYDLDFKSPTDPSRYITGDQLGALYQDFVRDYPVVSIEDPFDQDDWAAWSKFTANVGIQIVGDDLT...
5EU9_1_k12
0
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311
Q03181
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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5OCO_1_k12
0
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s489
Q7NDN8
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][#C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH2][CH2][SH0][H]...
CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
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SKYEGRWTTVKVELEAGIAWVTLNRPEKRNAMSPTLNREMVDVLETLEQDADAGVLVLTGAGESWTAGMDLKEYFREILQEKIRREASQWQWKLLRLYAKPTIAMVNGWCFGGGFSPLVACDLAICANEATFGLSEINWGIPPGNLVSKAMADTVGHRQSLYYIMTGKTFDGRKAAEMGLVNDSVPLAELRETTRELALNLLEKNPVVLRAAKNGFKRCRELTWEQNEDYLYAKLDQSRLLDT
6L3P_2_k12
1
-7.7
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s600
P08200
[OH0][C@][Branch1][C][CH3][Branch2][Ring2][#Branch2][NH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][=CH0][Ring1][=Branch2][CH0][=CH0][Branch1][=C][CH0][=CH0][Ring1][=Branch1][CH2][NH0][Branch1][C][H][CH0][Ring1][=Branch1][=OH0][CH0][=CH1][CH1][=CH1][CH2][CH0][Ring1][=Branch1][=NH0][Ring1][S][C@H1][Branch1]...
CN[C@@H]1CCO[C@](C)(n2c3ccccc3c3c4c(c5c(c32)N=C2CC=CC=C25)C(=O)NC4)[C@@H]1OC
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RVKIGHYVLGDTLGVGTFGKVKIGEHQLTGHKVAVKILNRQKIRSLDVVGKIKREIQNLKLFRHPHIIKLYQVISTPTDFFMVMEYVSGGELFDYICKHGRVEEMEARRLFQQILSAVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSCGVILYALLCGTLPFDDEHVPTLFKKIRGGVFYIPEYLNRSVATLLMHMLQVDPLKRATIKDIREHEWFKQDLPSYLFPEDPSYDIIDNRRIMNQASEFYLASSPLKPHPERMPPLAVKKAKWHLGIRSQ...
4CFE_2_k12
1
-10.2
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s662
Q49729
[C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][#Branch2][NH0][CH0][=CH0][Branch1][=C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][H][NH0][Branch1][C][H][CH2][Ring1][=N][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][O][OH0][H]
O=C1NCNC2=C1NCN2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
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VPTGGDDPTKIAMLGLTFDDVLLLPAASDVLPANADTSSQLTKKIRLKVPLVSSAMDTVTEARMAIAMARAGGMGVLHRNLPVAEQAAQVETVKRSGGLLVGAAVGVGDDAWERAMALRDAGVDVLVVDTAHAHNRKVLDMVHRLKTTVGDEIEVVGGNVATRAAAAALVEAGADAVKVGVGPGSICTTRVVAGVGAPQITAILEAVAACAPHGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAGTAESPGELILVNGKQFKSYRGMGSLGAMQVPEGIEGRVPFRGPLSTVIHQLVGGLRAAMGYTGSATIEELQQ...
6D4U_1_k12
1
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121410578
P03372
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6WOK_2_k12
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8076
P0AC41
[CH2][Branch1][Ring2][CH2][OH0][H][OH0][CH2][CH3]
CCOCCO
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3DT7_1_k12
0
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s799
A0A1D6LAB7
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CC(C)(C)S(=O)(=O)C1=CC2=C(Nc3ccc4c(c3)NCS4)NCNC2C=C1OCCOP(=O)(O)O
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AICSALPTIPYHKLADLRYLSRGAGTVSSARHADWRVQVAVKHLHIPLLDSERKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELLHRKTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFHVKIADFGLSKWRMEGGTIIYMPPENYEPSIKHDIYSYAVITWEVLSRKQPFEDVTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERPSFLKCLIELEPVLRTFEEITFLEAVIQLK
6RN8_1_k12
1
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177
Q28175
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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4RYZ_1_k12
0
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439352
Q99LT0
[C@@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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3G36_4_k12
0
-2.5
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s939
O30360
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1AI3_1_k12
1
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s59
Q8G8B6
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C[C@@H](O)C(=O)N(c1ccc(C(C)(C)C)cc1)[C@@H](C(=O)NC(C)(C)C)C1=CNCC=C1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
7FAY_1_k12
2
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174
P01857
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3CJM_1_k12
0
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53945806
P0DTC1
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1H36_1_k12
1
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1060
Q6J4G7
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6A24_2_k12
0
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7095
Q07820
[CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][N]
c1ccc(-c2ccccc2)cc1
DdEvLlYlRqQlSqLlEvIlIlSlRqYlLqRlEcQlAqTpGvAdKhDdTpKdPdMdGdRpScGsAvTlSsRvKlAlLnEvTlLcRvRpVvGlDvGvVlQcRvNvHcEvTvAvFlQvGvMvLcRvKvLlDvIdKaNdElDvDsVlKvSvLvSlRvVvMlIlHvVvFvSlDdGdVdTdNdWlGvRvIlVsTpLlIsSsFsGlAsFvVvAsKnHvLnKvTvIvNvQnEvSvCcIsEsPsLsAsEsSsIsTsDcVsLcVcRvTrKcRvDvWvLcVvKvQcRvGhWsDvGsFsVsEvFvFsHpVdAdEpDdEvLlYlRvQlSlLl...
DELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVAEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
6U67_2_k12
2
-5.2
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6409
Q6DN04
[C@][Branch1][C][FH0][Branch1][C][FH0][Branch1][C][FH0][CH2][OH0][H]
OCC(F)(F)F
KdEvSdYwYdSwIlGvErVlScKvLvAlNvVhSdIsKvAvLqRvYvYcDcKvIvDvLnFqKaPaApYdVaDdPpDpTvSrYtRgYtYhTdDpSvQsLsIvHsLvDvLlIvKvSvLcKvYvIlGpTdPdLsEvEvMsKsKvAvQvDvLdEdMpEvEvLvFvAvFvYvTvEvQvEvRvQvIvRvEvKvLvDvFvLvSvAqLvEvQqTlIvSvLvVvKvKvRvMvKvRvQvMvEpYdPdAdLaGlEdVkFdVkLdDfEfEaEkIfRkIkIkQkTfEfAqEvGpIaGfPpEvNrVdLdNpAvSvYcSvKvLqKqKvFqIlEcSq...
KESYYSIGEVSKLANVSIKALRYYDKIDLFKPAYVDPDTSYRYYTDSQLIHLDLIKSLKYIGTPLEEMKKAQDLEMEELFAFYTEQERQIREKLDFLSALEQTISLVKKRMKRQMEYPALGEVFVLDEEEIRIIQTEAEGIGPENVLNASYSKLKKFIESADGFTNNSYGATFSFQPYTSIDEMTYRHIFTPVLTNKQISSITPDMEITTIPKGRYACIAYNFSPEHYFLNLQKLIKYIADRQLTVVSDVYQLIIPIHYSPKKQEEYRVEMKIRILD
3D71_4_k12
0
-3.1
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s696
B4RNT1
[CH2][Branch2][Ring1][=N][NH0][Branch2][Ring1][Branch2][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][#Branch1][NH0][Branch1][C][OH1][OH0][H][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][O][H][CH2][CH2][CH2][CH2][NH0][CH2][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH2][NH0][Branch1][C][H][OH0][H]
Cc1ccc(C(=O)NCCCCCN2CC=CC=C2CNO)cc1N(O)O
EdGpRpEdDdPpQqLqLwVfRaVaRpGqGgQiLeRgGwIdRwLdKdAdPlGvGgPtVkStAkFfLaGfIaPaFqAfEdPqPcVaGqSlRnRqFlMhPaPtEhPgKdRhPhWdSdGdVyLhDyArTyTdFhQdNaVaCeYaQaYdVaDdTdLlYpPpGpFfEcGlTrEcMlWfNgPgNpRhEhLySdEsDrCfLwYgLkNmVkWmTfPgYvPnRqPdApSaPaTaPfVeLeIeWeIfYeGdGdGlFqYgSgGgAdAcSpLrDpVlYnDdGqRhFqLlArQhVpEvGrAyViLyVmSyMtNhYfRhVgGfTcFrGqFaLqAa...
EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGEAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLV...
7R3C_2_k12
1
-10.7
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444205
P08953
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4ARN_1_k12
0
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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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4KCQ_2_k12
0
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s670
P32357
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NC1=C2NCN([C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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6CGC_1_k12
1
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71082
P09960
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCC[C@@H](N)C(=O)O
KdPaIaSeIeIeGeVePlMaDdLqGlQdTpRdRpGqVqDsMcGqPsSvAlMlRvYvAlGpVlIpEvRlLvEvRvLvHvYhDnIyEhDyLpGyDyIqPdIfGdKdAaEdRdLcHvEvQdGpDaSwRlLaRgNsLlKvArVlAlEvAsNlElKsLlAlAvAvVlDlQvVcVvQvRvGvRhFaPyLeVyLeGdGdDaHqSlInAlIlGsTnLlAlGnVpAlKvHvYwEpRaLeGaVeIeWaYlDaAqHeGdDlVcNdTeAsEvTqSrPpSgGsNrInHsGsMnPrLvAvAlSlLqGvFdGyHdPcAsLrTvQcIrGnGnYdSd...
KPISIIGVPMDLGQTRRGVDMGPSAMRYAGVIERLERLHYDIEDLGDIPIGKAERLHEQGDSRLRNLKAVAEANEKLAAAVDQVVQRGRFPLVLGGDHSIAIGTLAGVAKHYERLGVIWYDAHGDVNTAETSPSGNIHGMPLAASLGFGHPALTQIGGYSPKIKPEHVVLIGVRSLDEGEKKFIREKGIKIYTMHEVDRLGMTRVMEETIAYLKERTDGVHLSLDLDGLDPSDAPGVGTPVIGGLTYRESHLAMEMLAEAQIITSAEFVEVNPILDERNKTASVAVALMGSLFGEKLM
4CEV_2_k12
0
-4.8
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174
P08191
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPETITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTDKPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYANNDVVVPT
5AAP_2_k12
0
-2.8
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64960
P00915
[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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5FIP_1_k12
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s672
Q51948
[C@H1][Branch1][Ring1][OH0][H][C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][S][NH0][Branch1][C][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][OH0][CH3][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring2][Ring1][N][OH0][H]
COCCCCCCCCCN[C@H]1C[C@](O)(CO)[C@H](O)[C@H](O)[C@H]1O
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VDRSNFKTCDESSFCKRQRSIRPGLSPYRALLDTLQLGPDALTVHLIHEVTKVLLVLELQGLQKDMTRIRIDELEPRRPRYRVPDVLVADPPTARLSVSGRDDNSVELTVAEGPYKIILTAQPFRLDLLEDRSLLLSVNARGLMAFEHQRAGAWEETFKTHSDSKPYGPTSVGLDFSLPGMEHVYGIPEHADSLRLKVTEGGEPYRLYNLDVFQYELNNPMALYGSVPVLLAHSFHRDLGIFWLNAAETWVDISSNTPQTDIRWMSESGIIDVFLMLGPSVFDVFRQYASLTGTQALPPLFSLGYHQSRWNYRDEADVLE...
7K9N_5_k12
1
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90655273
P06276
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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IIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNK...
7BO3_5_k12
0
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90263
P40709
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCO
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EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQV...
6TD2_1_k12
0
-3.9
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s713
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2AH8_2_k12
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2EHU_2_k12
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7F9V_4_k12
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3Q13_3_k12
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2I2D_2_k12
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s731
P38913
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CC1=C(O)C(CNC2=C3NNC(=O)N3C3C=CC(Oc4ccccc4)=CC3=C2)=C(COP(=O)(O)O)CN1
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4GDY_1_k12
1
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s1098
Q8DIQ1
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7T9O_2_k12
2
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679
P07148
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7FXO_2_k12
0
-2.5
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17472
P32882
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OCCOCCOCCOCCOCCOCCO
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9F07_5_k12
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64960
Q1DB04
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8117
A0A2U7QU15
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OCCOCCO
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6JE0_2_k12
0
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s874
P18946
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4KB8_1_k12
1
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5232593
O68718
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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3UGX_1_k12
0
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679
P20760
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7G0T_2_k12
0
-1.9
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s1094
P95867
[C@][Branch1][C][CH3][C@@][Branch1][C][CH3][Branch2][=Branch1][=N][C@H1][Branch2][=Branch1][Ring2][C@@H1][Branch1][C][CH3][CH2][CH2][C@@H1][Branch2][Ring2][P][OH0][C@@H1][OH0][C@H1][Branch2][Ring1][#Branch2][CH2][OH0][C@@H1][OH0][C@@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][O...
C[C@@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@H](CC[C@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@@H](O)C[C@]12C
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8J66_2_k12
1
-7.6
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356
G5EBR3
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCC
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3RI5_5_k12
0
-4.2
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176
P03367
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1I59_1_k12
0
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5232593
Q5NVQ3
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
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4QKR_1_k12
0
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s542
Q8CWK6
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7UQ2_1_k12
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447685
P29016
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2PUL_1_k12
2
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1176
Q05823
[CH0][=Branch1][C][=OH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][H]
NC(N)=O
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4EVT_1_k12
0
-2.4
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65533
Q12955
[C@@H1][Branch1][O][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][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][Ring2][Ring1][Branch1]
O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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1NT4_1_k12
1
-7.4
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753
P11708
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PEEAIADLSVNMYNRLRATGEDENILFSPLSIALAMGMMELGAQGSTQKEIRHSMGYDSLKNGEEFSFLKEFSNMVTAKESQYVMKIANSLFVQNGFHVNEEFLQMMKKYFNAAVNHVDFSQNVAVANYINKWVENNTNNLVKDLVSPRDFDAATYLALINAVYFKGNWKSQFRPENTRTFSFTKDDESEVQIPMMYQQGEFYYGEFSDGSNEAGGIYQVLEIPYEGDEISMMLVLSRQEVPLATLEPLVKAQLVEEWANSVKKQKVEVYLPRFTVEQEIDLKDVLKALGITEIFIKDANLTGLSDNKEIFLSKAIHKSF...
3FGQ_1_k12
0
-3.6
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72940
A0KF84
[CH0][=Branch1][C][=OH0][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH1][C@@H1][Branch1][C][CH3][CH2][CH2][C@H1][OH0][C@@][Branch1][Ring1][OH0][H][Branch1][=C][C@H1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][SH0][CH2][Ring1][#Branch1][CH2][C@H1][Branch1][Branch1][OH0][Ring2][Ring1][N][CH2][Ring1][S]
CC1=CC(=O)O[C@@H]2C[C@@H](CC[C@H](C)C=CCC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
DdEqTqTfAaLkVeCwDeNdGdSqGfLwViKfAiGpFgAfGpDdDqAgPgRqAdViFwPgSqIwVwGwRdPqRcKvDrSiYdVgGtDvErArQvSvInLtTdLiKdYrPqIdEaHqGfIaIgTnNnWvDvDsMvElKvIhWvHvHcTcFdYcNpErLhRnVhAqPqEqErHhPaTyLeLyTeEgAaPqLpNhPdKlAvNrRlElKvMvTvQcIcMsFcEpTvFrNvVhPqAwMyYaVyAyIyQlAqVcLlSlLlYvAlSvGvRdTqTfGaIwVeLfDeSaGaDqGfVkTtHkNtVwPgIgYdEnGsYrAtLdPnHvAlIi...
DETTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRKDSYVGDEAQSILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPKANREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNVPIYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIKEKLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPETLFQPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVMSGGTTMYPGIADRMQKEITALAPSTMKIKIIAPPER...
2V52_2_k12
2
-6
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753
P42530
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdVkLfKkIeIkSeWeNaVqNlGaLqRvAlVlHvRvKvGqFvLvKvWvFcMvEvEvKvPgDqIkLyCkLyQkEqInKqAaAdPlEvQpLdPdRvKcLvRnHdVpEpGqYwRdSkFdFkTqPaAaEpRdKhGrYaSmGiVmAmMmYtThKnVdPaPfSpSdLwRdEqGaFlGpVdEvRvFlDrTrEhGrRfIwQiIwAtDhFpDpDqFaLtLeYiNrIgYdFqPfNqGqAfMpSdEpEvRrLvKvYvKsLvEvFnYlDvAsFvLlEvDrVvNvRvEvRvDvSvGpRhNkVyIkIyCkGyDfFnNlTaAfHqRdEpIlDfLf...
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3G91_2_k12
0
-2.8
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5288834
Q9Z0Y8
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s696
Q8I6V3
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5YIB_3_k12
1
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B0YN54
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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DLDLSGKVAVVTGAAAGLGRAEAIGLAKAGATVVVNDIAGALEGSDVLDEIAAAGSKGVAVAGDISQRSTADELVETAEGLGGLDIVVNNAGITRDRILFNMSDEEWDAVIAVHLRGHFLLTRNAAAYWRSKAKAGDGTVYGRVINTSSEAGLSGPVGQPNYGAAKAGITALTLSAARALERFGVRANAIAPRARTAMTAGVFGDAPELAGQMDPLSTDHVVTLVQFLAAPASEGVNGQLFIVYGPSVTLVAAPTAEKQFVADEDAWEPADLSVTLRDYFADRDPERGFSATALM
4KZP_1_k12
0
-2.7
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174
P63786
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6B91_1_k12
0
-2.1
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s716
P17612
[CH2][C@H1][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1][C@@H1][Branch2][Ring1][Branch2][CH0][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][H][CH2][NH0][Ring2][Ring1][O][H]
O=C1NCNc2cc([C@H]3CNC[C@@H]3C(=O)c3cccc(Cl)c3)ccc21
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4UJ1_1_k12
1
-10.7
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8117
Q88KV1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SLIPEIDAFLGCPTPDAWIEAALADQETLLIDHKNCEFKAASTALSLIAKYNTHLDLINMMSRLAREELVHHEQVLRLMKRRGVPLRPVSAGRYASGLRRLVRAHEPVKLVDTLVVGAFIEARSCERFAALVPHLDEELGRFYHGLLKSEARHYQGYLKLAHNYGDEADIARRVELVRAAEMELIQSPDQELRFHSGIP
6ZMA_1_k12
0
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70680434
P03367
[NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH0][Ring1][#Branch1][C@@][Branch1][Branch2][CH2][CH2][C@H1][CH2][CH2][Ring1][Ring1][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][OH0][C@H1][Ring2][Ring1][Branch1][OH0][H]
O[C@H]1Nc2ccc(Cl)cc2[C@@](CCC2CC2)(C(F)(F)F)O1
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PIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFVDFRELNKKTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQ...
4B3O_1_k12
1
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440733
P11309
[CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][Ring1][Branch2][CH1][=CH1][CH1][=OH0]
O=CC=Cc1ccc(O)cc1
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6MMD_1_k12
0
-4
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134158252
891410
[NH0][Branch2][Ring1][=Branch2][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][C][FH0][=CH1][CH1][=CH0][Ring1][#Branch1][OH0][Ring1][N][Branch1][C][H][CH2][C@@][Branch1][Ring1][OH0][H][CH2][CH2][C@][Branch1][C][FH0][Branch1][C][FH0][CH2][CH2][Ring1][#Branch2]
O=C(NCC1(O)CCC(F)(F)CC1)c1cc(=O)c2cc(F)ccc2o1
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6O3F_4_k12
1
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447053
P01857
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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8DJ7_5_k12
0
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753
P00517
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFD...
3ZO1_1_k12
0
-2.9
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s555
Q5TJ03
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch2][Ring1][#Branch2][CH2][OH0][C@H1][Branch2][Ring1][C][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][H][OH0][C@H1][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC=CCCCCCC[C@@H](O)O[C@H](CO)CO[C@@H](O)CCCCCCCCCCCCCCCCC
AdNdVvYvDvWvFcEcEvRpLvEvIvQvAvIvAvEcDlVvTvSvKdYdVdPdPpHqVdNdIpFlYvCcLlGvGvIlTlLvVvClFvLvIlQlFvAvTlGvFvAvMlTvFvYqYaKdPlTfVlAvEcAhYlSvSsVlQvYcIlMcNpEpVdNdFcGsWvLvIsRvSvIsHnRvWvSsAlSvMvMsVlLvMsMlIvLsHnVvFvRvVcYvLvTfGvGqFcKdKpPpRnEvLvTlWvVvSlGsVvIvLlAnVvIlTsVvSlFlGvVlTlGvYqScLrPsWvDdQpVrGnYqWvAsVcKqIvVcSlGqVvPqEcAvIdPdVpVc...
ANVYDWFEERLEIQAIAEDVTSKYVPPHVNIFYCLGGITLVCFLIQFATGFAMTFYYKPTVAEAYSSVQYIMNEVNFGWLIRSIHRWSASMMVLMMILHVFRVYLTGGFKKPRELTWVSGVILAVITVSFGVTGYSLPWDQVGYWAVKIVSGVPEAIPVVGVLISDLLRGGSSVGQATLTRYYSAHTFVLPWLIAVFMLFHFLMIRKQGISGPLATHKKPDLSDPTLRAKLAKGMGHNYYGEPAWPNDLLYVFPIVIMGSFACIVALAVLDPAMTGEPANPFATPLEILPEWYLYPVFQILRSLPNKLLGVLAMASVPLG...
4OGQ_13_k12
2
-6.8
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8117
Q03111
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3EN8_3_k12
0
-2.3
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753
P00720
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdVaSdGeTeVdCeLpSvAvLdPdPvElAvTvDvTfLvNvLcIvAvSvDvGdPpFaPpYdSpQqDfGfVdVwFdQqNcRvEvSvVqLdPpTdQdSpYgGpYqYkHgEkYhTqVrIcTdPpGpAdRpTdRsGaTqRwRiIwIiTaGgEdAdTdQqEqDiYwYiTdGrDhHnYpApThFtShLrIyDdQhAvCd
DVSGTVCLSALPPEATDTLNLIASDGPFPYSQDGVVFQNRESVLPTQSYGYYHEYTVITPGARTRGTRRIITGEATQEDYYTGDHYATFSLIDQAC
4J5G_2_k12
0
-3
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5327011
Q6DAJ6
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CC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(C)=O
MdElAqAlHlSqKdSaTlEvEvClLcAvYvFlGvVaSdElTqTaGwLaTePpDvQsVlKvRvHqLcEvKvYaGpHfNfEaLaPdAdEdEdGpKcSdLpWvEnLlVlIvEvQlFcEpDaLlLlVlRvIlLlLvLvAlAlCvIlSlFvVvLdAlWpFpEdEdGdEdEpTnIvTqArFcVpElPsFvVvIsLvLvIlLsIvAvNsAsIvVvGsVvWvQvEvRvNpAaEdNfAlIlEvAvLlKvEvYlEaPdEqMkGfKwVfYgRhAnDvRdKnSdViQdRiIdKgAlRrDsIdVgPfGrDtIkVgEkVaAfVaGpDdKrVaPs...
MEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIYYFKIAVALAVAAIPEGLPAVITTCLA...
3AR3_1_k12
0
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s2
P9WQ81
[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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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKNL
4W51_1_k12
2
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8117
P62695
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4U6Y_1_k12
0
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157010397
P49366
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8HVL_1_k12
1
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2093
P12821
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4X32_2_k12
1
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s251
O60885
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7EJH_1_k12
1
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62551
P15309
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OCCOCCOCCOCCOCCO
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176
P77258
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6MYW_2_k12
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91692958
P11609
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5FKP_3_k12
1
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767
689651
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
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1IBJ_2_k12
0
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