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
753
Q9Y223
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SIGLAHNVTILGSGETTVVLGHGYGTDQSVWKLLVPYLVDDYKVLLYDHMGAGTTNPDYFDFDRYSSLEGYSYDLIAILEEFQVSKCIYVGHSMSSMAAAVASIFRPDLFHKLVMISPTPRLINTEEYYGGFEQKVMDETLRSLDENFKSLSLGTAPLLLACDLESAAMQEYCRTLFNMRPDIACCITRMICGLDLRPYLGHVTVPCHIIQSSNDIMVPVAVGEYLRKNLGGPSVVEVMPTEGHLPHLSMPEVTIPVVLRHIRQDITD
5Z95_1_k12
0
-2.8
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440552
220804
[C@H1][Branch1][Ring1][OH0][H][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][Ring2]
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O
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7JNF_2_k12
0
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s700
G2QG48
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O[C@H]1[C@H](OS(O)(O)O)[C@@H](NS(O)(O)O)CO[C@@H]1COS(O)(O)O
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2GD4_8_k12
0
-4.5
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s476
P09455
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5RLV_1_k12
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2093
A5YBJ7
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3HAN_1_k12
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A6TB83
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2ARL_1_k12
0
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SAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTASTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGGYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL
6V83_1_k12
1
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s47
Q9NWW6
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3UP5_2_k12
1
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445184
O06898
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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2QL1_5_k12
0
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s414
Q9WZM6
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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EKAKRQIKDLLRLVNTVVEVRDARAPFATSAYGVDFSRKETIILLNKVDIADEKTTKKWVEFFKKQGKRVITTHKGEPRKVLLKKLSFDRLARVLIVGVPNTGKSTIINKLKGKRAKGIQWFSLENGVKILDTPGILYKNIFSEDLAAKLLLVGSLPVERIEDQRIFERAFEIFARSIGIESSFSEFFEDFARKRGLLKKGGVPDIERALMLFFTEVAQGKAGRVSFERPEDI
3CNL_1_k12
1
-8.2
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753
B7GLK2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AGPLSGLRVVELAGIGPGPHAAMILGDLGADVVRIDRPISRDAMLRNRRIVTADLKSDQGLELALKLIAKADVLIEGYRPGVTERLGLGPEECAKVNDRLIYARMTGWGQTGPRSQQAGHDINYISLNGILHAIGRGDERPVPPLNLVGDFGGGSMFLLVGILAALWERQSSGKGQVVDAAMVDGSSVLIQMMWAMRATGMWTDTRGANMLDGGAPYYDTYECADGRYVAVGAIEPQFYAAMLAGLGLDAAELPPQNDRARWPELRALLTEAFASHDRDHWGAVFANSDACVTPVLAFGEVHNEPHIIERNTFYEANGGW...
2GD2_1_k12
0
-3.3
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679
P02945
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5QPB_5_k12
0
-1.8
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s349
P29473
[C@H1][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][Branch1][=N][CH2][C@@H1][CH2][CH2][NH0][Branch1][C][H][CH0][Ring1][=Branch1][=OH0][CH1][=OH0][Branch1][#Branch1][CH2][C@@H1][Branch1][C][CH3][CH3][NH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH1][CH0][=CH1][CH1...
CC(C)C[C@@H](NC(=O)OCc1ccc2ccccc2c1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
SdGaFdRdKfMdAaFpPdScGvKlVqElGlCfMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSpEvDcMqLaNpPhNdYsEvDvLsLvIvRpKdSdNqHvNrFiLwViQqAdGpNpVdQiLwRgVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKeFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNrGrSrCfGnStVwGtFwNdIaDdYpDrCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
7TIX_1_k12
1
-8
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s705
O07539
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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QYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEKAQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKS...
8DG2_1_k12
0
-2.4
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8200
P98170
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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2Y24_1_k12
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444205
O46390
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2FT3_2_k12
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64960
A1D1Z9
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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3OGV_4_k12
0
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32838
Q23917
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][H]
NC(N)=[NH2+]
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VTAITKVEREAVLVCELPSFDVTDVEFDLFRARESTDKPLDVAAAIAYRLLLGSGLPQKFGCSDEVLLNFILQCRKKYRNVPYHNFYHVVDVCQTIHTFLYRGNVYEKLTELECFVLLITALVHDLDHMGLNNSFYLKTESPLGILSSASGNTSVLEVHHCNLAVEILSDPESDVFDGLEGAERTLAFRSMIDCVLATDMAKHGSALEAFLASAADQSSDEAAFHRMTMEIILKAGDISNVTKPFDISRQWAMAVTEEFYRQGDMEKERGVEVLPMFDRSKNMELAKGQIGFIDFVAAPFFQKIVDACLQGMQWTVDRIK...
5L8Y_3_k12
0
-2.1
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21993825
P25043
[NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][CH2][CH2][NH0][Branch1][N][CH2][CH2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][Ring2][Ring1][C]
CC(=O)N1CCN(CCCc2ccccc2)CC1
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GGTLFEVVKLGKSAMQSVVDDWIESYKQDRDIALLDLINFFIQCSGCRGTVRIEMFRNMQNAEIIRKMTEEDYPLTMGPQWKKFRSNFCEFIGVLIRQCQYSIIYDEYMMDTVISLLTGLSDSQVRAFRHTSTLAAMKLMTALVNVALNLSIHQDNTQRQLELLLQKRKELQENQDEIENMMNSIFKGIFVHRYRDAIAEIRAICIEEIGVWMKMYSDAFLNDSYLKYVGWTLHDRQGEVRLKCLKALQSLYTNRELFPKLELFTNRFKDRIVSMTLDKEYDVAVEAIRLVTLILHG
5QSW_1_k12
2
-6.9
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s273
P29473
[NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][CH2][CH1][=CH0][Branch2][Ring1][=Branch1][CH2][OH0][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][H][=CH1][Ring1][O][CH1][=CH0][Ring2][Ring1][O][Ring2][Ring1][Ring1]
CNCc1cc(OCC2=CCC3=CC=C(N)NC3=C2)ccc1Cl
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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWK...
5FJ2_3_k12
1
-8.8
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s36
Q88FX7
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
GdMdTdDpTvElVqAvQvIqTfDdNfPpYpKqAcDqFfPvIvLcAvAvNpPvKlVaAqYeLfDaSlAlYvTfSdQgRaPgRpVlVlIvEvAlQlSvRvFcYvEvTpMpNpApSdVvDvAlTvAvAlIlEqDlAlRlAqSlIvAqKvFqIqGaAcVaDdKpNvDrKgPrEpSsQlQqIkIaFkTfRqNfTlSlEvAvLlNlLlVcAlSvSqLvGlRvYlAwLdKaPaGqDaDeVeVeIeSeIlMlEdHfHlSsNnIpIvPsWnQvQvIsCcKvAvThGnAyNyLyVhYyLqRyMaNdSpQqYrQaIrTdPpEvEsIlAlSv...
GMTDTEVAQITDNPYKADFPILAANPKVAYLDSAYTSQRPRVVIEAQSRFYETMNASVDATAAIEDARASIAKFIGAVDKNDKPESQQIIFTRNTSEALNLVASSLGRYALKPGDDVVISIMEHHSNIIPWQQICKATGANLVYLRMNSQYQITPEEIASKITERAKIVSVTHVSNVLGTRNDIKAIAKRTHAMGAYMVVDAAQSAPHILVNVHDLDCDLLAFSAHKMCGPMGIGVLWGRAELLNAMPPFLTGGEMIDSVTETGAVWAPVPEKFEAGTQDAAGIYATGAAIKYLNGLDMAKIEKREELLARYLVQQLCTL...
7TLR_1_k12
2
-7
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445184
G2QDQ9
[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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SCRVLPGDAAWPSSRDWAKLNKTLNGHLIATVPQASVCHKSPFGQYDAQACEELKSSWDISTITHVNAPGDVLSQNFQNYSCVPFTDPSQPCQLGNYPSYVVNVTGAADVQAALKFAQKHNVRIVIKNTGHDYLGKSTGKGALSLWMHNLKSTKFIKNYKAPYYKGPAAKLGAGVEGFEAYAMANSTGHRIVGGTCPTVGIVGGYTQGGGHSILSSSYGVAADNVLEWEVVTADGRHLVATPTRNSDLYWALSGGGGGTFAVVLSMTARLHRDGIVGGTLLGFNDSAVGNEVYWEAVAAFHALLPDFLDGGNSFTYSVGN...
6F72_3_k12
0
-3
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13612858
Q15759
[PH0][Branch1][Ring1][OH0][H][Branch1][Ring2][OH0][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCP(O)OCC
LdPdSdGdSaDfPdAdFaSpQdPdKvSvVvLlDlAvGfLkTdCwQdGpAaShPlSlSaVaSaKqPaIaLeLeVePeGaTaGlTdTaGrPcQlSqFpDpSlNhWvIcPvLvSvTvQvLvGpYhTtPyCmWyIgSgPpPpPpFrMcLlNaDdTlQsVnNvTlEvYsMvVvNsAsIlTvAsLnYcAnGsShGpNvNaKaLhPeVyLeTyWaSeQcGrGvLlVsAvQlWvGcLvTlFrFhPvSvInRlSsKrVhDqRaLyMeAyFfAnPyDqYlKqGaTaVcLvAcGpPcLvDqAvLvAqVlSgArPqSvVnWqQvQrThTrGq...
LPSGSDPAFSQPKSVLDAGLTCQGASPSSVSKPILLVPGTGTTGPQSFDSNWIPLSTQLGYTPCWISPPPFMLNDTQVNTEYMVNAITALYAGSGNNKLPVLTWSQGGLVAQWGLTFFPSIRSKVDRLMAFAPDYKGTVLAGPLDALAVSAPSVWQQTTGSALTTALRNAGGLTQIVPTTNLYSATDEIVQPQVSNSPLDSSYLFNGKNVQAQAVCGPLFVIDHAGSLTSQFSYVVGRSALRSTTGQARSADYGITDCNPLPANDLTPEQKVAAAALLAPAAAAIVAGPKQNCEPDLMPYARPFAVGKRTCSGIVTP
1LBS_2_k12
2
-5
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s269
P53779
[CH1][=CH0][Branch1][N][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][CH1][=CH0][Branch1][N][NH0][Branch1][C][H][CH2][CH2][NH0][Branch1][C][H][H][CH0][Branch2][Ring1][#Branch2][CH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1]...
COc1cccc([C@@H](C)NC(=O)c2ccc(C3=CCNC=C3)cc2NCCN)c1
FdLlAvKvAqKlEvDqFlLvKvKcWlEvNpPpAdQaNdTpAdHdLpDvQqFkEdRfIdKaTfLqGaTaGdSqFfGgRtVwMtLwViKaHrMvEvTpGrNaHiYwAiMkKdIkLgDfKvQvKsVcVvKvLvKvQlIlEvHlTvLvNqElKrRsInLqQrArVhNdFaPpFqLaVwKhLfEdFdSwFyKdDaNqStNiLtYmMtViMtEhYdVaPqGlGaEfMqFvSlHvLlRlRvIvGqRaFdSaElPvHqAlRlFlYqAlAlQvIlVlLvTvFlEvYnLqHvSsLnDqLkIaYqRaDeLdKdPsEnNqLwLgIqDhQqQq...
FLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRV...
6E99_1_k12
1
-9.6
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117631016
Q03181
[NH0][Branch2][Ring1][O][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][CH1][=CH1][Ring1][=C][Branch2][Ring1][=Branch1][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0]...
COc1ccc(-c2ccc(C(=O)N(Cc3ccccc3OCCCCCC(=O)O)C3CC3)cc2)cc1
DdLlKvAvFlSlKvHlIlYlNvAlYlLpKvNqFdNdMdTfKlKvKnAqRvScIdLvTpGvAdPaFaVeIdHqDdIdEvTsLvWvQvAcElKvGpLaVdWaKpQdLnVpNvGpLfPdPdYdKdEdIdSlVlHsVvFvYrRvCvQlCvTvTlVvEsTqVlRvEsLvTlEsFsAqKcSsInPvSlFsSvSpLdFdLvNvDlQlVvTlLlLsKlYlGqVsHqElAlIvFlAlMrLqAlSsIqVdNdKlDfGfLgLaVdArNsGrSnGyFtVyTgRlEnFsLlRcSpLrRdKpPpFsSsDvIlIpEvPvKsFsEvFlAsVhKvFs...
DLKAFSKHIYNAYLKNFNMTKKKARSILTGAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKDM
5U43_1_k12
1
-10.9
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s591
P24941
[CH0][=Branch1][C][=OH0][Branch2][Ring2][=Branch1][NH0][C@H1][Branch2][Ring1][O][CH1][SH0][CH1][=CH0][Branch1][P][CH0][=CH0][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch2][NH0][Ring1][#C][H][CH2][CH2][CH2][Ring2][Ring1][Branch1][C@@H1][Branch2][Ring1][C][NH0][Branch1][...
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1NC(c2cccc3ccccc23)=CS1)C1CCCCC1
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GPAFPGMGSEELRLASFYDWPLTAEVPPELLAAAGFFHTGHQDKVRCFFCYGGLQSWKRGDDPWTEHAKWFPGCQFLLRSKGQEYINNIH
3GT9_1_k12
1
-8.2
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174
P06276
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EVDKRREINNEHPLLMMPLYANGEEFNQGKYTFWGGDTLTGKWENIPDDLKPYTVIQLHPDDLPKRDGAARDFYEHMLEEAAKYVNPKTGKNEPIPVILTVYTAGNMPYYTSAHWLSTSWIDKMYQKYPNLHGIFSTASYWIWANDIENKAADYLKVSAKNGGYFIWAEQNSGSAIEKAFGKNGKIAFQKSVDKYWKNLIFMFKNTPAAEGNDSTTESYMKGLWLSNHTYQWGGLMDTWKWYETGKWKLFASGNIGKSQGDRQWLTEPESMLGEEALGVYLNGGVVYNFEHPAYTYGVNNKESLLFSEVIKEFFRYVIAH...
4D71_5_k12
0
-3.8
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s26
P15121
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ASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
3U2C_5_k12
1
-13.1
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23548558
P02924
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5POU_1_k12
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679
P0AD64
[OH0][=S@][Branch1][C][CH3][CH3]
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8K1Y_2_k12
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s177
Q59771
[CH1][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][Ring2][CH2][CH1][=OH0][CH1][Branch1][#C][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][CH3][OH0][H][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][#Branch2][H]
C[C@@H](O)[C@H](N)C1NC(Cc2ccc(O)cc2)C(=O)N1CC=O
SdKvGlEvEvLlFqTqGaVkVfPkIaLwVeEwLeDwGeDaVaNaGnHdKtFwSiVkRiGkEiGwEiGaDrAlTcNqGqKkLtTwLiKkFmIfCtTpTpGfKdLdPqVwPaWpPvTvLcVvTvTvLrVaQcClFsShRhYePwDpHvMfKpRlHaDrFfFqKsSqAlMpPqElGfYkVkQkEwRkTwIkSdFwKpDpDaGkTiYkKtTkRiAwEtVfKhFdEdGpDrTyLtVyNiRyImEyLiKyGiIdDgFgKdEcDcGdNcItLsGvHvKfLfEdYnNfSdTfWfGaSaPlGfWpVvRlLvAvLlClLvTvGlLqVvLl...
SKGEELFTGVVPILVELDGDVNGHKFSVRGEGEGDATNGKLTLKFICTTGKLPVPWPTLVTTLVQCFSRYPDHMKRHDFFKSAMPEGYVQERTISFKDDGTYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNSTWGSPGWVRLALCLTGLVLSLYALHVKAARARDRDYRALCDVGTAISCSRVFSSRWGRGFGLVEHVLGQDSILNQSNSIFGCIFYTLQLLLGCLRTRWASVLMLLSSLVSLAGSVYLAWILFFVLYDFCIVCITTYAINVSLMWLSFRKVQENSHNVYITADKQKNGIKANFKIRHNVE...
6WV7_1_k12
1
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174
Q05183
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MMTHEENELLCRVEGDAPMGRLMRRHWTPICLVEEVGEPDGTPVKARAFGEDLVVFRDSEGRVGVMDEYCPHRRASLVYGRNEEGGLRCLYHGWKMDVDGNVLEMASEPAASGMVDKVKHTAYPTQEWAGMVWAYMGPKETMPEFLPPAWAPTADTRVSIAKVLLPCNWAQILEGAIDSAHSSSLHSSDMRPSTDKAPRMQVQRTGYGFRYAALRRPLSNAAENDYVRSTVFVAPATALIPPNNLYNVANINVPMDDTNTAFYFIAWGHPSQTPETETWRKFLRQTVGVDLDQNYRPLRNEANKFWQDRNAMKAGNFTGI...
7FJL_2_k12
0
-2.8
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s616
P51449
[CH2][Branch2][Ring1][P][CH2][OH0][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Ring1][=C][CH2][CH3][CH2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH2][CH2][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Br...
CCC1NC(N)NC(N)=C1OCCCOc1ccccc1CCS(=O)(=O)NC(C)=O
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5SCQ_2_k12
1
-8.3
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s353
P0DTC1
[CH2][Branch2][=Branch1][=C][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][Branch2][Ring1][Branch1][CH2][CH2][CH2][NH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][Branch2][Ring1][Branch1][CH2][CH2][CH2]...
C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O)C(=O)NCCCCCC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(N)=O
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SEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDD...
3AGL_1_k12
1
-8.8
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101771
P0A4F8
[CH2][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][C@@H1][CH2][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][CH0][=Branch1][C][=OH0][CH2][OH0][H]
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
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5OSB_2_k12
1
-8.5
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5QTL_1_k12
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P02945
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7WJD_3_k12
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174
P14780
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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311007
O33877
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5CBT_3_k12
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Q2RM91
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DTLTYSNSPVPNALLTASESGFLDAAGIELDVLSGQQGTVHFTYDQPAYTRFGGEIPPLLSEGLRAPGRTRLLGITPLLGRQGFFVRDDSPITAAADLAGRRIGVSASAIRILRGQLGDYLELDPWRQTLVALGSWEARALLHTLEHGELGVDDVELVPISSPGVDVPAEQLEESATVKGADLFPDVARGQAAVLASGDVDALYSWLPWAGELQATGARPVVDLGLDERNAYASVWTVSSGLVRQRPGLVQRLVDAAVDAGLWARDHSDAVTSLHAANLGVSTGAVGQGFGADFQQRLVPRLDHDALALLERTQQFLLTN...
2DE3_2_k12
0
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s237
P0ABQ6
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5UIP_3_k12
1
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311
P29373
[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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3LFK_1_k12
0
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753
Q8NK89
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6MQX_1_k12
0
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154815691
P11838
[CH2][Branch2][Ring2][#C][CH2][CH2][NH0][Branch1][C][H][CH2][CH0][=CH0][Branch2][Ring1][=Branch1][C@@H1][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Ring1][N][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][Ring2][Ring1][=Branch1][H][CH2][CH2][CH2][NH0...
O=C1N[C@H](c2c(CNCCCCCCNCc3[nH]c4ccccc4c3[C@H]3NC(=O)c4ccc(O)cc43)[nH]c3ccccc23)c2cc(O)ccc21
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7ACA_2_k12
1
-14.5
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3931
411140
[CH2][Branch1][=N][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH3]
CCCCCC=CCC=CCCCCCCCC(=O)O
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6OGH_1_k12
1
-8.1
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174
P60175
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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KKVAILIEQAVEDTEFIIPCNGLKQAGFEVVVLGSRMNEKYKGKRGRLSTQADGTTTEAIASEFDAVVIPGGMAPDKMRRNPNTVRFVQEAMEQGKLVAAVCHGPQVLIEGDLLRGKQATGFIAISKDMMNAGADYLDEALVVDGNLITSREPGDLAIFTTAILSRLGYGGKDAALPDEKDRNAEWWKLADAWGGSTKGDIVRGLNTALGGERYSLEALEKYTEKESDVEAKALFQEMITNKQRHIEYLETYLTRLGEKPSLSANDDIYQIRSALGDIQTGIGDIGNLCAMYTDPIATAIFKEIYKDLVKYEQRLVSLYR...
3FSE_1_k12
0
-2.5
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444205
O57947
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5E66_1_k12
0
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92209568
O26232
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O=C1CC(=O)N([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1
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2ZZ1_2_k12
1
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753
P0A444
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OCC(O)CO
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2GKE_3_k12
0
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176
P08536
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1JEE_1_k12
0
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8172
Q06504
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5A64_2_k12
0
-3
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s17
S4S6Z0
[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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6DT3_1_k12
2
-6.3
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174
P0DOX5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1QUS_1_k12
0
-2.8
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735247
P11309
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH0][=CH0][Branch1][Ring2][OH0][Ring1][=Branch2][CH1][=CH1][CH0][Branch1][C][BrH0][=CH1][Ring1][Branch2]
O=C(O)c1cc2cc(Br)ccc2o1
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3R00_1_k12
1
-7.7
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679
P08709
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3P1V_2_k12
0
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174
Q5R1W4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4XPR_1_k12
0
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81462
A0R022
[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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7TSP_4_k12
0
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1567
P00509
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
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Q8Y8D7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4KQK_2_k12
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439276
Q9NZ08
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6TIM_1_k12
2
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s98
P23253
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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7POB_1_k12
2
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444205
P50052
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3LKJ_1_k12
0
-4.3
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s671
P56817
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][CH1][Branch1][#Branch1][CH1][=CH1][NH0][Ring1][=Branch2][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
NC1=C2C=CC=CC2C=CN1
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2OHK_2_k12
2
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174
Q99MN1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6BNI_1_k12
0
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8200
P69328
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6FHV_3_k12
0
-3.7
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s642
P14340
[NH0][Branch1][N][CH0][=Branch1][C][=OH0][C@H1][OH0][CH2][CH2][CH2][Ring1][Branch1][Branch1][C][H][CH1][NH0][Branch1][C][H][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][Branch2]
CC1=CNC(NC(=O)[C@@H]2CCCO2)C=C1
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7HKJ_2_k12
2
-6.3
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679
P93025
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7H33_1_k12
0
-2
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s1063
Q7ATH7
[NH0][Branch2][Ring1][N][CH0][=Branch1][C][=OH0][CH0][=CH1][NH0][Branch1][C][H][CH1][Branch1][O][NH0][Branch1][C][H][CH2][C@@H1][CH2][CH2][Ring1][Ring1][CH1][=CH1][Ring1][=N][Branch1][C][H][C@@H1][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][CH1][=CH0][Ring...
O=C(N[C@H]1c2cccc(O)c2C[C@H]1C(=O)O)C1=CNC(NCC2CC2)C=C1
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5SQB_2_k12
1
-8.6
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753
Q8PYJ6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdVwQaLkVaQkSdGeAaEaVeKeKePfGfEaSkLdKkIiSkCiKaGiSdGpYdSqFlTqDaYwWkIkGwWkVwRwQdMaPdGpKgGdLiEdWtMaGwIiIaYrPqGvDvSrDdTiRdYgSdPpSvFcQvGvQqVwTdIwSgAaDdKnSvIrSrTmAiYmLiQiWgSrSgLdKdAqSrDsTqAtVwYmYkCmAfRtVqGdRpFdApSvHrQdLgDpYdWiGyQpGtTyLgVyTgVySySpAdSdTaKdGaPwSdVkFaPwLaAaPwGcTkAiAkLtGwCiLkVtKdDfYgFdPdEdPdVkTdVkSdWkNpSvGnApLdTd...
EVQLVQSGAEVKKPGESLKISCKGSGYSFTDYWIGWVRQMPGKGLEWMGIIYPGDSDTRYSPSFQGQVTISADKSISTAYLQWSSLKASDTAVYYCARVGRFASHQLDYWGQGTLVTVSSASTKGPSVFPLAPGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPEIVLTQSPATLSLSPGERATLSCRASQSVNNRLAWYQQKPGQAPRLLIHWASTRAIGIPARFSGSGSGTDFTLTISSLEPEDFAVYYCQQGASWPFTFGQGTKVEIK...
5TZ2_2_k12
0
-4.6
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753
P33981
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqTkVtYkCfPfRlHcVsIlCpTdApEvDcMlLqNpPpNdYsEvDvLsLvIvRpKdSdNqHvSsFmLwViQqArGpNnVdQtLwRgVfIdGdHwSdMdQqNaCrLmLiRiLtKgVtDpTgStNrPpKsTnPwKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrShPtSdGdViYgQmCwAtMqRfPpNlHrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ
2Z3D_2_k12
0
-2.7
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54269022
Q9NUW8
[CH2][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH3]
CC=CCCCCCCCCCCCC(=O)O
NdEvDqMfPpVlEcRlIqLlEvAlElLvAvVqEpPdKpTdEaTaYaVdEeAaNdMqGqLpNdPlSvSpPpNrDqPpVvTlNqIvCqQvAlAlDlKvQvLlFvTsLvVvEsWsAqKcRsIgPrHcFlSvEvLdPdLpDvDlQlVvIlLlLcRlAvGcWsNlElLlLvIlAlSvFqSlHlRvScIlAvVdKdDqGwItLqLgApTvGrLyHiVyHhRlNnSsAcHvSsAsGpVnGnAvIlFsDcRlVsLcTvEqLrVnSvKlMcRnDvMvQvMdDdKsTsElLsGsClLvRsAlIlVsLsFlNdPlDpSrKpGpLrSpNdPs...
NEDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAPHQMT
1XVP_2_k12
1
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8172
P00968
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
KdTdIdIdRdQdPcQvLvYvRvFvLvKvYvCqNvEpSaNpLdDaKaTeVeLeDeCeGaAaGfGaDqLgPgPvLlSvIvFsVvEvDvGpYhKqTaYeGyIeEhIaSdDpLvQrLnKvKnArEvNvFnScRvEvNvNpFhKdLrNhIySdKyGdDdIlRlKdLdPpFdKaDfEqSqMgSqFeVyYeSyYeGpThIlFqHqMdRdKpNvDsVsKvEsAnIlDvEsIvKlRrVnLhKhPaGfGgLkAyCkIyNkFaLwTaTcKfDfEpRcYqNpKdGaEdKdIdGdEvGqEwFhLqQdLpEpGvEhKtVtIiHgSgYyVyShLv...
KTIIRQPQLYRFLKYCNESNLDKTVLDCGAGGDLPPLSIFVEDGYKTYGIEISDLQLKKAENFSRENNFKLNISKGDIRKLPFKDESMSFVYSYGTIFHMRKNDVKEAIDEIKRVLKPGGLACINFLTTKDERYNKGEKIGEGEFLQLEGEKVIHSYVSLEEADKYFKDMKVLFKEDRVVERINDGLKIKQGYVDYIAEKFSKSILMKTIIRQPQLYRFLKYCNESNLDKTVLDCGAGGDLPPLSIFVEDGYKTYGIEISDLQLKKAENFSRENNFKLNISKGDIRKLPFKDESMSFVYSYGTIFHMRKNDVKEAIDEIK...
2P8J_3_k12
0
-3.3
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52949690
P14489
[C@@H1][Branch2][Ring2][C][CH2][NH0][Branch2][Ring1][#Branch1][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=Branch2][CH2][C@@H1][Branch1][C][CH3][CH3][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][#Branch1][NH0][Branch2][Ring1][C][CH0][=Br...
CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
9G34_1_k12
1
-9.7
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8117
P0DTC1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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KREIVEFLGIRTYFFPNLALYAVNNDELLVSDPNKANSFAAYVFGASDKKPSVDDIVQMLFPSGSDSGTILTSMDTLLALGPDFLTEFKKRNQDLARFNLTHDLSILAQGDEDAAKKKLNLMGRKAKLQKTEAAKILAILIKTINSEENYEKFTELSELCGLDLDFDAYVFTKILGLEDEDTADEVEVIRDNFLNRLDQTKPKLADIMRNG
5W4D_4_k12
0
-3
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6503
A0A0H2ZIF3
[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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4QUP_1_k12
0
-3.7
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174
P0DOX7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6X8P_1_k12
0
-2.4
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s636
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8PNW_1_k12
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82313
Q15759
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4H04_2_k12
2
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s59
O58456
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2DSH_1_k12
1
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24139
A3RXB7
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CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
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6G0X_5_k12
2
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76935
P00178
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CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
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5J4X_3_k12
0
-4.8
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54294271
P24530
[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
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5X93_1_k12
0
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6058
P07962
[CH2][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][SH0][H]
NCCS
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1E6Y_2_k12
0
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444655
P95125
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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5JD4_1_k12
2
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8117
Q6XHI1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5G30_1_k12
0
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174
P11609
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SSHEQFRAALQLVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVAVKKMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFLEGGALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILLTHDGRVKLSDFGFCAQVSKEVPRRKSLVGTPYWMAPELISRLPYGPEVDIWSLGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGFLDRLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNRTR
5XVG_2_k12
0
-2.7
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s597
P13513
[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][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][Ring1][=C]
NC1=C2NCN([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)C2NCN1
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GVGNASGDWHCDSTWSEGKVTTTSTRTWVLPTYNNHLYLRLGTTSNSNTYNGFSTPWGYFDFNRFHCHFSPRDWQRLINNNWGLRPKAMRVKIFNIQVKEVTTSNGETTVANNLTSTVQIFADSSYELPYVMDAGQEGSLPPFPNDVFMVPQYGYCGIVTGENQNQTDRNAFYCLEYFPSQMLRTGNNFEMAYNFEKVPFHSMYAHSQSLDRLMNPLLDQYLWHLQSTTSGETLNQGNAATTFGKIRSGDFAFYRKNWLPGPCVKQQRFSKTASQNYKIPASGGNALLKYDTHYTLNNRWSNIAPGPPMATAGPSDGDFS...
4IOV_1_k12
1
-7.4
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753
Q5TJG6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5QB7_1_k12
0
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7EIX_1_k12
2
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445184
O00255
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4FZ9_3_k12
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174
Q9NP87
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5VZC_1_k12
0
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1005
Q5R651
[CH0][=Branch1][C][=CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H]
C=C(OP(=O)(O)O)C(=O)O
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5D02_2_k12
2
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753
Q6P988
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6HKP_1_k12
0
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174
Q9JJX7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7LB2_1_k12
0
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