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
s1070
P24941
[OH0][=CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][O][C@H1][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][Ring1][=Branch1][CH2][NH0][Ring1][O][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2]
COc1ccc(CC(=O)NC2=CN([C@H]3C[C@@H](O)C3)CN2)cc1
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MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
3IGG_2_k12
1
-8.2
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753
P43951
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SKGRLVIYCSATNVMCENAAKTFEQKYDVKTSFIRNGSGSTFAKIEAEKNNPQADVWYGGTLDPQSQAGELGLLEAYRSPNIDQIMPKFQDPAKVKGNLSSAVYIGILGFAVNTERLKKLGIEKIPQCWNDLTDPKLKGEIQIADPQSSGTAYTAIATFAQLWGEDKAFDYFKHLHPNISQYTKSGITPARNAARGETTVGIGFLHDYALEKEQGAPLEMVVPCEGTGYELGGVSILKGARNLDNAKLFVDFALSKEGQETAWKKGQALQTLTNTTAEQSPLAFDLTKLKLIDYDFEKYGASDERKRLINKWVDEIKLA
4R74_2_k12
0
-3.3
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s630
P0A2K1
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][S][CH2][N+1][Branch1][C][H][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][#Branch2]
CC(=[NH+]CC1=C(O)C(C)NC=C1COP(=O)(O)O)C(=O)O
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7KA1_6_k12
1
-9.9
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133053997
Q9X0Z6
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OC[C@H](O)[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4C83_2_k12
0
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444655
P15090
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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6XIZ_1_k12
2
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446996
E5KIB9
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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4CYW_5_k12
0
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8172
Q498M4
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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MEIKRVGSQASGKGPADWFTGTVRIDPLFQAPDPALVAGASVTFEPGARTAWHTHPLGQTLIVTAGCGWAQREGGAVEEIHPGDVVWFSPGEKHWAGAAPTTAMTHLAIQERLDGKAVDWMEHVTDEQYRR
8OZ8_3_k12
0
-3.5
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s729
Q5XIM7
[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][CH1][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)C2NCN1
GdPqYkDdIwGdDaEwLqGaRaGaTqQfGaItTkYtHwAiVaEgRvSvSpGrDdNiYwAiAkKgIkMgYdGqRdPqEvLlRpPlFlMvLvNqEqLvEvMvMlNcTpFfNdHdKqNqLaIkRhPwYdDdAkYdDdTdDpRgSmViTiLtIiMtEqLdAqAaGqGgEqLcVqRpDrNpLvLvRvRdDfYwYdTfElRlDlIlAlHlYqIlRlQlTvLlWvGvLqEvHrMqHvEvMvGqVkGaHqMqGeLdTdIsKrDqLwLgIhSrVhVhGvGhDrIrItKhVgSdDrFsGsLqSmRdKgIaNdRpHvNdLfSaTaLdDqYw...
GPYDIGDELGRGTQGITYHAVERSSGDNYAAKIMYGRPELRPFMLNELEMMNTFNHKNLIRPYDAYDTDRSVTLIMELAAGGELVRDNLLRRDYYTERDIAHYIRQTLWGLEHMHEMGVGHMGLTIKDLLISVVGGDIIKVSDFGLSRKINRHNLSTLDYGMPEFVSPEVVNKEGVNFSHDMWTVGLITYVLLGGHNPFLGIDDRETLTKIREGRWDFKDEIWTHISDDGRDFISRLLLYSPEERMDVKTALKHPWFFMLDRPVYDHDYQIGTDRLRNYYDHFRDWYANASCKN
8AK3_2_k12
1
-9.2
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s674
P23526
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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PYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQNHAAAAIAKAGIPVYAWKGETDEEYLWCIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGCRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHFDVEIDVKWLNENAVEKVNIKPQV...
4PFJ_2_k12
1
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s799
P28720
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Cc1ccc(CCc2c3c(cc4c2NC(N)NC4=O)NCN3)cc1
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5I03_1_k12
1
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753
P16213
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6PUL_1_k12
0
-3.1
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79015
Q5NDF2
[CH2][Branch1][C][OH1][OH0][H]
OCO
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7G0P_1_k12
0
-2.4
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753
Q8KN28
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TAPDIRVPVLIVGGGPAGLTAALALSRYGVPHLLVNRHHGTAHTPRAHLLNQRTGEIFRDLGIADRVEAHATPGHLMANHVFMSTFAGPEVARIGAYGNGPDRIGEYRAASPSGLCNLPQHLLEPLLVEAVQEACVGQLRFGHEFVSLEQDEHGVTSRITDRRTGRDYTVRSDYLIGADGARSRVLAQLGIALDGATGIARAVTTWFEADLSRYSAHRPALLYMGAVPGSPPADGRVFVSLRPWTEWLHLTFPPPTADVDVEDHEAVRAGIRESIGDPTVDVTIKNVSAWEVNSAVAPRYASGRVFCVGDAVHQNPPTNG...
6U0S_5_k12
0
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s46
P0A1F6
[CH1][Branch1][#Branch2][CH0][=Branch1][C][=SH0][NH0][Branch1][C][H][H][CH1][=CH1][NH0][Branch1][C][H][OH0][Ring1][O]
NC(=S)C1C=CNO1
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6QOO_1_k12
0
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441480
P08144
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C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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8ORP_4_k12
0
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444527
P08819
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1BCS_2_k12
0
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s271
Q04771
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COc1cc(C2=C(C)C(c3ccc(C4CCN(C)CC4)cc3)=CNC2)cc(OC)c1OC
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5S76_1_k12
2
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s44
P27652
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
NdFdYdQfDdGaPfQaLdSdNqTvFvRvSvDdEpAlLlQvKlIlLcKvSqLqLaPdApDvArQcKvVpAqLvPvHlLsEsHvLlGsEhRcAlVrTpDlMlLlTvWlAlQvEvAlEqSvQwPfPkVfHwVdPqFaDdPpWvGgRdRgIfDrDdIiKdTgSdHpGsWlKlAvLlElKlVcAcAqEqEsGqIlVqAqTqAlYvDpRcRpFrGfAlAcSsRlVlYsQsMlAsLsLlYlLsYsSqPqSsSnAlIrFpSlClPlLlAlMqTlDnGlAvAlRvAlLcEvLvYfAnDdApDvLlKnAvRvVpLvPcHqLsLnShRsDg...
NFYQDGPQLSNTFRSDEALQKILKSLLPADAQKVALPHLEHLGERAVTDMLTWAQEAESQPPVHVPFDPWGRRIDDIKTSHGWKALEKVAAEEGIVATAYDRRFGAASRVYQMALLYLYSPSSAIFSCPLAMTDGAARALELYADADLKARVLPHLLSRDPKTFWTAGQWMTERTGGSDVSGTSTDAHPFTGTSEFGATHSLHGTKWFTSATTSQMALTLARPDGAAPGSRGLSLFFLELRNDKGELNHIQIHRLKDKLGTKALPTAELSLQGTPARMIGGVGEGVKRIASVLNITRIYNSICAVGHIRRALDLAQDYSG...
6SD8_1_k12
1
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8172
P22392
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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SNPEDLAKNFTKDLYSGDTKSVMSYIDLSEAKSDEEKTFVSDKITQVVAENAAKAKRMGGVKDIQIEEKTINKDSAKIRVLVLFNNDNNQSSNVFLAKKDRKWLVLLKSNPEDLAKNFTKDLYSGDTKSVMSYIDLSEAKSDEEKTFVSDKITQVVAENAAKAKRMGGVKDIQIEEKTINKDSAKIRVLVLFNNDNNQSSNVFLAKKDRKWLVLLK
3K7C_1_k12
0
-4
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90655273
Q9Y663
[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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3NZJ_1_k12
0
-4.7
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56965945
Q9Y663
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3ZPR_2_k12
2
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138753621
Q7JYX0
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6OMQ_2_k12
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5231397
P37330
[C@H1][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][CH2][SH0][H]
OC(O)CS
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QSRLRIDANFKRFVDEEVLPGTGLDAAAFWRNFDEIVHDLAPENRQLLAERDRIQAALDEWHRSNPGPVKDKAAYKSFLRELGYLVPQPERVTVETTGIDSEITSQAGPQLVVPAMNARYALNAANARWGSLYDALYGSDIIPQEGAMVSGYDPQRGEQVIAWVRRFLDESLPLENGSYQDVVAFKVVDKQLRIQLKNGKETTLRTPAQFVGYRGDAAAPTCILLKNNGLHIELQIDANGRIGKDDPAHINDVIVEAAISTILDCEDSVAAVDAEDKILLYRNLLGLMQGTLQEKMQIVRKLNDDRHYTAADGSEISLHG...
7YQN_2_k12
0
-2.9
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s662
P25377
[C@H1][C@@][Branch1][Ring1][OH0][H][Branch2][Ring2][O][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][CH0][Branch1][C][FH0][=CH1][Ring1][#C][CH2][Ring2][Ring1][Branch2][CH2][CH2][C@H1][Ring2][...
NC1=C(F)C=C2C(F)=CC(C[C@@H]3CC[C@]4(O)[C@@H](O)[C@H](N5C=C(F)C6=C(N)NCNC65)C[C@@H]34)=CC2N1
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RVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPI...
7KID_2_k12
1
-14.5
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6914
P10253
[ClH0][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][C][ClH0][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch2]
Oc1c(Cl)cc(Cl)cc1Cl
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6VDY_2_k12
0
-4.9
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753
Q6DPI6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1GVZ_2_k12
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753
Q1KL86
[CH2][Branch1][=Branch2][CH1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
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2BWA_1_k12
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s398
P55200
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6U9K_1_k12
1
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6503
Q6DTN4
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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GAKVTVLGLGPMGAALAGAFLAAGHRTTVWNEGATEVASAAEAVAASPLVVVCLATYEAVHEVLDPLADELAGRTVVNLTSGSPVHARETANWAQQHGAEYLDGVIMTTPSGIGKPDYLLLYSGSQAAFDGSRGTLCALGEPMNLGTDAAMASVYDTALLGLMWGTLTGWLHGVALMGADGPGGNVTATAFTEVANRWMKTVGVFMNTYAPHVDAGHYPGDEFTLHLHHRTMNILAHASELRGVVSGLPELLTELTGRAITAGHGNDSYARLVEFIR
8U07_4_k12
0
-2.8
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8172
P02699
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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RQPPEEVDVLVVGAGFSGLYALYRLRELGRSVHVIETAGDVGGVWYWNRYPGARDDIESIEYCYSFSEEVLQEWNWTERYASQPEILRYINFVADKFDLRSGITFHTTVTAAAFDEATNTWTVDTNHGDRIRARYLIMASGQLSVPQLPNFPGLKDFAGNLYHTGNWPHEPVDFSGQRVGVIGTGSSGIQVSPQIAKQAAELFVFQRTPHFAVPARNAPLDPEFLADLKKRYAEFREESRNTPGGTHRYQGPKSALEVSDEELVETLERYWQEGGPDILAAYRDILRDRDANERVAEFIRNKIRNTVRDPEVAERLVPKG...
4D03_1_k12
0
-3.4
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s750
P9WQG9
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]3O)C2NCN1
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MHTQVHTARLVHTADLDSETRQDIRQMVTGAFAGDFTETDWEHTLGGMHALIWHHGAIIAHAAVIQRRLIYRGNALRCGYVEGVAVRADWRGQRLVSALLDAVEQVMRGAYQLGALSSSARARRLYASRGWLPWHGPTSVLAPTGPVRTPDDDGTVFVLPIDISLDTSAELMCDWRAGDVW
1M4D_3_k12
0
-4.6
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s726
189691
[CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH0][Ring1][N][CH3]
CC(=O)NC1=CCNC=C1C
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KAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALGGTCVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNEAVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKERLQADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIMTNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVGVKLTPKGGVQVDEFSRTNVPNI...
5SA2_3_k12
0
-3.9
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8200
P30986
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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MEKKLSDAQVALVAAWRKYPDLRESLEEAASILSLIVFQAETLSDQANELANYIRRQGLEEAEGACRNIDIMRAKWVEVCGEVNQHGIRVYGDAIDMEKKLSDAQVALVAAWRKYPDLRESLEEAASILSLIVFQAETLSDQANELANYIRRQGLEEAEGACRNIDIMRAKWVEVCGEVNQHGIRVYG
6ARZ_2_k12
0
-4
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679
P07711
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTVAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKY...
8C77_3_k12
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5C01_2_k12
0
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90655273
Q95X01
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OS(O)(O)CCN1CCOCC1
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2X70_2_k12
0
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447053
P82953
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5BK3_4_k12
0
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753
Q12718
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3T6X_1_k12
0
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s420
Q7N562
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ERILVTGGAGFIGSHLVDALLAKGYAVRVLDDLSTGKVGNLPMGDAGLELLVGDAADAALLADAVQGCDAVVHLAAVASVQASVEDPVATHQSNFIATLRLCEAMTAAGIRRVVFASAAAVYGNNGEGTPIAEDTPKSPLTPFAADKLASEYYLDFYRRQHGLEPVILRFFNIFGPRQDPSSPYSGVISIFSERAKAGRPITLFGDGGQTRDFVYVADLVKILVQGLESPAPAADATNVGLGGVTTLNDLIGALQQISGKPLQVSHGATRSGDIRHSKADNRRLRERFDLGTPSSLAEGLERLYRSL
6WJA_1_k12
1
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176
A0A452E9Y6
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7CDB_1_k12
0
-2.6
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176
O59028
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1OC7_2_k12
0
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243
P26987
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(O)c1ccccc1
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6AWV_2_k12
2
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s553
A0PW69
[NH0][Branch1][C][H][C@@H1][Branch2][Ring1][Ring1][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH0][Ring1][Branch1][=OH0][CH1][=CH1][Ring1][N][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring2][Ring1][=Branch2][Ring1][=Branch1]
O=C1N[C@H](c2ccc(N3CCOC3=O)cc2)Nc2ccccc21
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4BUW_2_k12
1
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P78055
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2UUH_1_k12
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5245611
P16213
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7H83_2_k12
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444205
P56373
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1REZ_2_k12
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s206
P27001
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2IY5_1_k12
1
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s166
P00749
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1S
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1OVW_3_k12
2
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6503
Q00404
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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5ODH_4_k12
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4369116
P42212
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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4D7I_2_k12
2
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Q4L3L8
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4Q3C_5_k12
0
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11889565
303088
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5IF6_1_k12
1
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753
Q23760
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
HdMwQdVkVdGkNaVkSdTwDdTpNvQaTqRwYtIkKgIwKdAqGaEpKpDpGrKwAtGwVmEaItYaDgSnSvIqPdNpDdPvAvVrLvSqKqTaAsNhNpKgGtQhSaFpEvKvMvAqEvRvAcDvKvWcIvSvHvLqTvGvVaAwKdKlDfKpNvGrVkIiVkAgKqMlNlKpMpPdNdLdTdLpInMdPhDrHsRnGqLqGgRiLwSiFkKhQdVfGdNpQfDsTkYmFwGtEwWgEfNrVvDvAdApTdSpAsAnKrNtViSmViYmYiAiGgStDaPfTaKqTaLePdSaGaKwAfTkYwTwVkEwGkIyNaKp...
HMQVVGNVSTDTNQTRYIKIKAGEKDGKAGVEIYDSSIPNDPAVLSKTANNKGQSFEKMAERADKWISHLTGVAKKDKNGVIVAKMNKMPNLTLIMPDHRGLGRLSFKQVGNQDTYFGEWENVDAATSAAKNVSVYYAGSDPTKTLPSGKATYTVEGINKYGNFNSRLMKGTFDVDFERASISGYLSKPNLSLSIESKIDKTNATFEGIAKAEGVIGKSEGRFYGAKAEGLAGMATFASKPEYNTAFGGTKN
6OM5_1_k12
0
-3.9
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174
P14489
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
QdVaQeFfKeLeVeLeVeGfDaGaGpTlGcKqTvTqFlVvKvRcHqLvTpGvEdFgEdKpKdYrVdAfTdLqGqVwEdVwHdPwLgVwFfHqTkNpRvGgPiIyKiFyNgVyWtDyTaAgGrQdEpKvFrGnGhLpRpDlGvYsYlIaQrAgQqCeAyIeIyMtFgDeVqTqSdRvVvTrYvKvNcVsPvNvWsHvRvDsLnVcRvVrCvEvNdIhPaIyVaLyCeGhNeKdVpDvIdKdDpRgKrVnKdApKvSnIpVdFpHcRpKvKvNvLhQhYyYdDyIaSyAsKvSvNgYrNcFsEcKvPrFvLvWvLrAvRcKv...
QVQFKLVLVGDGGTGKTTFVKRHLTGEFEKKYVATLGVEVHPLVFHTNRGPIKFNVWDTAGQEKFGGLRDGYYIQAQCAIIMFDVTSRVTYKNVPNWHRDLVRVCENIPIVLCGNKVDIKDRKVKAKSIVFHRKKNLQYYDISAKSNYNFEKPFLWLARKLIGDPNLEFVAMPALAPPEQYEHDLEVAQTTALPDEDDDL
4HAX_3_k12
0
-2.6
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57369595
P0C0Y9
[CH0][=Branch1][C][=OH0][Branch2][Ring1][C][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH2][C@H1][Branch2][Ring1][=Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][OH0][H]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C
RdLwFwPwLkRkCkLkQwIkSwSkFaAaNdSlSpWdTiRfTiDwGiLwAiWgLgGrEnLdQtTqHwStWgSgQpDvSdDlTfViRdSgLpKdPpWcSsQqGfTpFaSdDdQvQsWrEvTvLvQsHnIvFvRsVvYcRvSvSvFvTsRvDvVvKsEvFlAcKvMvLvRvLpSdYdPtLkEiLkQmVwSiAwGaCwEmVdHdPpGpQdAqSiNgNiFwFiHwVmAdFiQpGpKhDtIaLwSiFdQdGdTqSaWiEdPgTdQpEpAhPdLvWsVvNvLvAvIrQvVvLrNrQvDpKnWvTvRsEvTvVvQvWcLcLhQrGpTv...
RLFPLRCLQISSFANSSWTRTDGLAWLGELQTHSWSQDSDTVRSLKPWSQGTFSDQQWETLQHIFRVYRSSFTRDVKEFAKMLRLSYPLELQVSAGCEVHPGQASNNFFHVAFQGKDILSFQGTSWEPTQEAPLWVNLAIQVLNQDKWTRETVQWLLQGTCPQFVSGLLESGKSELKKQVKPKAWLSRGPSPGPGRLLLVCHVSGFYPKPVWVKWMRGEQEQQGTQPGDILPNADETWYLRATLDVVAGEAAGLSCRVKHSSLEGQDIVLYWHH
3U0P_7_k12
1
-7.3
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867
O30973
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
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240
P03366
[CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
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4UUA_3_k12
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49831053
P00720
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CC1(C)C(CS)=C(CS)C(C)(C)N1O
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3L2X_1_k12
0
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s109
P34174
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CCCCCCC=CCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)OC[C@@H](O)CO
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6J8M_4_k12
2
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s836
Q02127
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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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MLGEREKLLRLEEELHKRVVGQDEAIRAVADAIRRARAGLKDPNRPIGSFLFLGPTGVGKTELAKTLAATLFDTEEAMIRIDMTEYMEKHAVSRLIGAPPGYVGYEEGGQLTEAVRRRPYSVILFDAIEKAHPDVFNILLQMLDDGRLTDSHGRTVDFRNTVIIMTSNLGSPLILEGLQKGWPYERIRDEVFKVLQQHFRPEFLNRLDEIVVFRPLTKEQIRQIVEIQMSYLRARLAEKRISLELTEAAKDFLAERGYDPVFGARPLRRVIQRELETPLAQKILAGEVKEGDRVQVDVGPAGLVFAVPARV
4FCW_1_k12
1
-8.5
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11146
P50401
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CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
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6J8M_2_k12
2
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335
Q02MM2
[CH1][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][Branch2][CH3]
Cc1ccccc1O
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5KBG_1_k12
2
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8117
Q5R9P5
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8DOI_3_k12
0
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8200
P00720
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s21
P31224
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3G2Z_2_k12
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92332561
P27707
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439709
P34047
[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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AKMAFTLADRVTEEMLADKAALVVEVVEENYHDAPIVGIAVVNEHGRFFLRPETALADPQFVAWLGDETKKKSMFDSKRAAVALKWKGIELCGVSFDLLLAAYLLDPAQGVDDVAAAAKMKQYEAVRPDEAVYGKGAKRAVPDEPVLAEHLVRKAAAIWELERPFLDELRRNEQDRLLVELEQPLSSILAEMEFAGVKVDTKRLEQMGKELAEQLGTVEQRIYELAGQEFNINSPKQLGVILFEKLQLPVLKKTKTGYSTSADVLEKLAPYHEIVENILHYRQLGKLQSTYIEGLLKVVRPDTKKVHTIFNQALTQTGRL...
1L3U_2_k12
2
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753
Q9QSQ7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTdTiLaNiGwLgWaLaDfDqTkVtYkCfPfRlHcVnIqCdTdAlEvDpMlLqNpPdNdYsEvDvLsLvIvRpKdSdNqHvSsFmLwViQdAdGpNpVdQiLwRrVfIpGdHwSdMdQqNaCrLmLiRiLtKgVtDpTgStNrPpKsThPwKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLfAfCdYaNnGrShPtSdGdViYgQmCwAtMqRfPpNlHrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIcDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ
2Z3E_2_k12
0
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174
Q6F8K4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5KHA_1_k12
0
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174
P9WNV2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EQRVTLTNADKVLYPATGTTKSDIFDYYAGVAEVMLGHIAGRPATRKRWPNGVDQPAFFEKQLALSAPPWLSRATVAHRSGTTTYPIIDSATGLAWIAQQAALEVHVPQWRFVAEPGSGELNPGPATRLVFDLDPGEGVMMAQLAEVARAVRDLLADIGLVTFPVTSGSKGLHLYTPLDEPVSSRGATVLAKRVAQRLEQAMPALVTSTMTKSLRAGKVFVDWSQNSGSKTTIAPYSLRGRTHPTVAAPRTWAELDDPALRQLSYDEVLTRIARDGDLLERLDADAP
2R9L_1_k12
0
-2.4
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64960
Q60053
[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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AANDNNVEWNGLFHDQGPLFDNAPEPTSTQSVTLKLRTFKGDITSANIKYWDTADNAFHWVPMVWDSNDPTGTFDYWKGTIPASPSIKYYRFQINDGTSTAWYNGNGPSSTEPNADDFYIIPNFKTPDWLKNGVMYQIFPDRFYNGDSSNDVQTGSYTYNGTPTEKKAWGSSVYADPGYDNSLVFFGGDLAGIDQKLGYIKKTLGANILYLNPIFKAPTNHKYDTQDYMAVDPAFGDNSTLQTLINDIHSTANGPKGYLILDGVFNHTGDSHPWFDKYNNFSSQGAYESQSSPWYNYYTFYTWPDSYASFLGFNSLPKLN...
2D0H_1_k12
2
-5
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15906
P00720
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGAAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK
235L_1_k12
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8172
Q9H930
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4ZME_1_k12
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s711
P02745
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2WNU_1_k12
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17472
Q8CM25
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OCCOCCOCCOCCOCCOCCO
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5DSG_3_k12
0
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176
Q3YA36
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4CK3_1_k12
0
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307344
P0A2K1
[NH0][Branch1][=C][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1]
O=C(Cc1ccccc1)Nc1cccc(Cl)c1
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5QGY_3_k12
1
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5288834
P31723
[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
PdRqFfRpDpLnEpHdTdSlKdPfSdKpAdDfRqVfWdEpPlKqNdRlKqRqTaIpDqPpAqAlLnEvMlLvEvKlAcEvKvDlGvVaKdTaApFsDnRvFsVsEvMcQpPpQdCdQvFqGlYqKqGlLfCfCdRdFqCdLvQvGdPrCgRgLdPpNfDqDdPqSvKdKaGgIpClGrAfSgAsWlTlIsAsAlRlSqVlGlTvLlIlLlTvGqAlAvAvHlNlEvHqAlRlHqIlAlHvAvLlKqEcLvAlEvGvKlAqPvDvYwKdIqTpDdPqDvKlLlRvRvIqAcQvRlLlGpLhDdTdQpGpKdDdDsMsTvLs...
PRFRDLEHTSKPSKADRVWEPKNRKRTIDPAALEMLEKAEKDGVKTAFDRFVEMQPQCQFGYKGLCCRFCLQGPCRLPNDDPSKKGICGASAWTIAARSVGTLILTGAAAHNEHARHIAHALKELAEGKAPDYKITDPDKLRRIAQRLGLDTQGKDDMTLAKEVAELALEDFARLPGFGENLWIKTTLNKERLEKYDECNIMPSGIFGDISDLLAQAHIGNDDDPVNITFSALRVALTDYAGMHIATDFSDVLFGTPKPIVTEANLGVLDANKVNIAVHGHNPLLSEKVVDAAKELEEEAKAAGAEGINIVGMCCTGNEV...
7ZKJ_1_k12
0
-3.4
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81462
P40709
[C@][Branch1][N][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCN(CCO)C(CO)(CO)CO
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FPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAA...
6NH7_2_k12
0
-3.3
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174
P0C186
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5TUG_3_k12
0
-2.3
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54294270
Q70LL3
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CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)CO
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5AX0_1_k12
2
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447315
P50264
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5XVH_1_k12
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753
O08967
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3EZ2_1_k12
0
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176
Q60362
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MIELSLAEALFLILFTGVISMLISRRTGISYVPIFILTGLVIGPLLKLIPRDLAHEIFDFVRVFGLVIILFTEGHNLSWRLLKKNMPTIVTLDTIGLILTALIAGFIFKVVFNSSFLLGFLFGAIIGATDPATLIPLFRQYRVKQDIETVIVTESIFNDPLGIVLTLIAISMLVPGYGGGIFSTLSEKLGIYAGGVIYFLYNVSVSISLGIFLGILGYKFIKRTGIFDFPEIEAFSLSLAFLGFFIGERLDASGYLVATVTGIVLGNYKLLKPRENIRILKRLQRAIEKEVHFNDTLAALATIFIFVLLGAEMNLEVIWS...
4CZA_4_k12
0
-2.9
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5997
P41595
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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6DRX_1_k12
2
-6.1
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174
P07711
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV
8AHV_4_k12
0
-2.5
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867
Q30W70
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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5FAY_2_k12
0
-3.7
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174
P27338
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
3TIY_2_k12
0
-1.9
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15600
P02945
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC
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GRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIF
5B35_3_k12
0
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439427
P19582
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5K44_3_k12
2
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6920596
Q9SY97
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Cc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)N(C2CCCCC2)C1
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4U0K_1_k12
1
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444205
P06948
[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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TCDEKYANITVDYLYNKETKLFTAKLNVNENVECGCTNNEVHNLTECKNASVSISHNSCTAPDKTLILDVPPGVEKFQLHDCTQVEKADTTICLKWKNIETFTCDTQNITYRFQCGNMIFDNKEIKLENLEPEHEYKCDSEILYNNHKFTNASKIIKTDFGSPGEPQIIFCRSEAAHQGVITWNPPQRSFHNFTLCYIKETEKDCLNLDKNLIKYDLQNLKPYTKYVLSLHAYIIAKVQRNGSAAMCHFTTK
5FN6_1_k12
0
-3.6
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s223
P54570
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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GKTRRAEVAGGGFAGLTAAIALKQNGWDVRLHEKSSELRAFGAGIYLWHNGLRVLEGLGALDDVLQGSHTPPTYETWMHNKSVSKETFNGLPWRIMTRSHLHDALVNRARALGVDISVNSEAVAADPVGRLTLQTGEVLEADLIVGADGVGSKVRDSIGFKQDRWVSKDGLIRLIVPRMKKELGHGEWDNTIDMWNFWPRVQRILYSPCNENELYLGLMAPAADPRGSSVPIDLEVWVEMFPFLEPCLIEAAKLKTARYDKAETTKLDSWTRGKVALVGDAAHAMCPALAQGAGCAMVNAFSLSQDLEEGSSVEDALVAW...
3ALL_3_k12
1
-12.7
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