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
444279
P09616
[CH2][Branch1][=N][CH2][CH2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC[N+](C)(C)O
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ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAISFFFTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGINGAEYQNIFSQVQVRGPADLGMTEDVNLANRSGVGPFSTLL...
2UXM_2_k12
0
-4.2
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444205
P04850
[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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1Z4Y_1_k12
0
-3.7
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679
Q9BUL9
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7H42_1_k12
0
-2
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40677
P56373
[CH3][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
CS(O)(O)O
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6VF3_2_k12
0
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445184
P00720
[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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6MDT_3_k12
0
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73010373
P02945
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O=C(NCCO)c1ccc2cc(CCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)ccc2c1
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3W7N_3_k12
1
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64960
P60045
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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6XQL_1_k12
0
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s582
O15382
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2BL9_1_k12
1
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s416
B4RNT1
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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MQEHYQPAAIEPAAQKKWDDARISNVSEDASKPKYYCLSMFPYPSGKLHMGHVRNYTIGDVLSRFKLLNGFNVMQPMGWDAFGMPAENAAMKNNVAPAAWTYDNIEYMKTQLKSLGFAVDWEREVATCKPEYYRWEQWLFTKLFEKGIVYRKNGTVNWDPVDQTVLANEQVIDGRGWRSGALIEKREIPMYYFKITDYAEELLNDLDKLEHWPEQVKTMQRNWIGKSRGMTVRFAVSDDSKQGLEGDYAKFLQVYTTRPDTLMGATYVAVAAEHPLATAAAADKPELQAFIAECKAGSVAEADMATMEKKGVPTGRYVVN...
7NU6_1_k12
1
-8.7
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s184
Q9SCL7
[NH0][Branch2][Ring1][C][C@H1][CH2][C@H1][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][H][CH2][Ring1][=Branch2][CH0][=CH0][Branch2][Ring1][N][CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH0][=CH1][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH1][=CH1][Ring1][#Bra...
CNC(=O)[C@H]1C[C@H](N2c3c(cccc3C(=O)N[C@@H](C)c3ccc4ccccc4c3)NC2C2=CNC=C3CC=CC=C32)C1
SdGaFdRdKqMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGdTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIqCpTdSpEvDcMqLaNpPhNdYsEvDvLsLpIvRpKdSdNqHvNrFmLwViQgArGpNhVdQtLwRgVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
7US4_1_k12
1
-10
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s171
P0DSE1
[C@@H1][Branch2][Ring1][Ring1][CH2][SH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=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][Ring1][#C][C@H...
NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
SdLdSpPpAlVqQvTvFlWvKvWlLcQvEvEvGvVfIdTdApKpTqPqVwKdAwSdVqVdTpEqGgLiGfLiVfAgLqKaDwIaSaRaNfDdVwInLtQkVdPfKpRvLpWkIqNwPlDvAvVlAcApSdEpInGvRvVlCcSvEpLpKdPgWlLvSsVsIlLvFvLvIlRlElRcSpRdEpDpSrVsWcKvHsYlFnGsIrLdPdQlEdTfDqSaTcIlYpWdSdEvEvElLlQvElLqQfGlSpQpLlLsKvTvTsVvSvVvKlEvYvVlKvNvEvCvLvKvLcEcQvErIpIcLpPvNcKcRpLsFvPvDdPdVaTd...
SLSPAVQTFWKWLQEEGVITAKTPVKASVVTEGLGLVALKDISRNDVILQVPKRLWINPDAVAASEIGRVCSELKPWLSVILFLIRERSREDSVWKHYFGILPQETDSTIYWSEEELQELQGSQLLKTTVSVKEYVKNECLKLEQEIILPNKRLFPDPVTLDDFFWAFGILRSRAFSRLRNENLVVVPMADLINHSAGVTTEDHAYEVKGAAGLFSWDYLFSLKSPLSVKAGEQVYIQYDLNKSNAELALDYGFIEPNENRHAYTLTLEISESDPFFDDKLDVAESNGFAQTAYFDIFYNRTLPPGLLPYLRLVALGGTD...
1P0Y_2_k12
1
-7.5
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767
P03372
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
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2JF9_3_k12
0
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439352
Q4VSI4
[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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1RAM_1_k12
0
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5232593
P09960
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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3FHE_1_k12
0
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753
O34453
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4FUI_2_k12
0
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s651
P9WFK7
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Cc1cccc(OC2NCC=C(C3=C(c4ccc(F)cc4)NCN3C3CCNCC3)N2)c1C
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4O7B_2_k12
1
-10.3
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445184
B8M9K5
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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SEVCFPRLGCFSDDAPWAGIVQRPLKILPWSPKDVDTRFLLYTNQNQNNYQELVADPSTITNSNFRMDRKTRFIIHGFIDKGEEDWLSNICKNLFKVESVNCICVDWKGGSRTGYTQASQNIRIVGAEVAYFVEVLKSSLGYSPSNVHVIGHSLGSHAAGEAGRRTNGTIERITGLDPAEPCFQGTPELVRLDPSDAKFVDVIHTDAAPIIPNLGFGMSQTVGHLDFFPNGGKQMPGCQKNILSQIVDIDGIWEGTRDFVACNHLRSYKYYADSILNPDGFAGFPCDSYNVFTANKCFPCPSEGCPQMGHYADRFPGKTN...
1ETH_1_k12
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s299
O18598
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5KJ1_1_k12
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867
P23360
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1AT1_2_k12
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s369
P50120
[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][SH0][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
CSC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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GLYHHHYGIGAVDHAALGDPGDGGYEARLIAELHRLESAQAEFLLDHLGPVGPGDTLVDAGCGRGGSMVMAHQRFGCKVEGVTLSAAQAEFGNRRARELGIDDHVRSRVCNMLDTPFEKGTVAASWNNESSMYVDLHDVFAEHSRFLRVGGRYVTVTGCWNPRYGQPSKWVSQINAHFECNIHSRREYLRAMADNRLVPQTVVDLTPETLPYWELRATSSLVTGIEEAFIESYRDGSFQYVLIAADRV
4F84_1_k12
2
-6.1
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445887
P02699
[CH2][Branch1][Ring1][OH0][H][CH0][=Branch1][Ring2][=CH1][OH0][H][OH0][H]
OC=C(O)CO
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ADELVFFVNGKKVVEKNADPETTLLAYLRRKLGLRGTKLGCGEGGCGACTVMLSKYDRLQDKIIHFSANACLAPICTLHHVAVTTVEGIGSTKTRLHPVQERIAKSHGSQCGFCTPGIVMSMYTLLRNQPEPTVEEIEDAFQGNLCRCTGYRPILQGFRTFAKSPSLFNPEEFMPLDPTQEPIFPPELLRLKDVPPKQLRFEGERVTWIQASTLKELLDLKAQHPEAKLVVGNTEIGIEMKFKNQLFPMIICPAWIPELNAVEHGPEGISFGAACALSSVEKTLLEAVAKLPTQKTEVFRGVLEQLRWFAGKQVKSVASL...
1V97_2_k12
0
-4.5
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3289295
P04181
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][CH1][=CH1][Ring1][S]
NC(=[NH2+])c1ccc(N)cc1
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IVGGEFTEVENQPWFAAIYQKNKGGSPPSFKCGGSLISPCWVASAAHCFIQLPKKENYVVYLGQSKESSYNPGEMKFEVEQLILHEYYREDSLAYHNDIALLKIRTSTGQCAQPSRSIQTIALPPRFTDAPFGSDCEITGFGKESESDYLYPKNLKMSVVKLVSHEQCMQPHYYGSEINYKMLCAADPEWKTDSCKGDSGGPLICNIEGRPTLSGIVSWGRGCAEKNKPGVYTRVSHFLDWIQSHIG
5LHP_2_k12
2
-5.5
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166638054
Q9SQL2
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OC1=C(O)[C@@H](c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21
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7E49_1_k12
2
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174
Q8GWW7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2Q3U_1_k12
0
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66604359
P0CL77
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NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12
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4ZIM_1_k12
1
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14389436
P02945
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CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C
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MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
5ZCO_5_k12
2
-6.2
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78225628
P60052
[CH2][Branch1][=N][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCNC1CCCCC1
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KGEELFTGVVPILIELDGHVNGHHFFVRGEGEGDATIGKLSLKFIATTGKLPVPWPTLVTTLVQCFSRYPDHMKRHDFFKSAMPEGYVQERTIYFKDDGTYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNFNSHKVYITADKQNNGIKANFTIRHNVEDGSVQLADHYQQNTPIGDGPVDLPDDHYLSTQTILSKDLNEKRDHMVLLEYVTAAGIEELFTGVVPILIELDGHVNGHHFFVRGEGEGDATIGKLSLKFIATTGKLPVPWPTLVTTLVQCFSRYPDHMKRHDFFKSAMPEGYVQERTIYFKDD...
4W7D_2_k12
0
-4.7
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753
P21638
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5N0G_1_k12
0
-3.2
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753
P24941
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4II5_1_k12
0
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176
Q5LH68
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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RLRSTPQDELHDLLCVGFGPASLAIAIALHDALDPRLNKQPKICFLERQKQFAWHSGMLVPGSKMQISFIKDLATLRDPRSSFTFLNYLHQKGRLIHFTNLSTFLPARLEFEDYMRWCAQQFSDVVAYGEEVVEVIPGKSDPSSSVVDFFTVRSRNVETGEISARRTRKVVIAIGGTAKMPSGLPQDPRIIHSSKYCTTLPALLKDKSKPYNIAVLGSGQSAAEIFHDLQKRYPNSRTTLIMRDSAMRPSDDSPFVNEIFNPERVDKFYSQSAAERQRSLLADKATNYSVVRLELIEEIYNDMYLQRVKNPDETQWQHRI...
6X0I_3_k12
0
-2.9
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753
Q9Z2X8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RYPVKPEEMDWSELYPEFFAQAQVEFADIGCGYGGLLVELSPLFPDTLILGLEIRVKVSDYVQDRIRALRAAPAGGFQNIACLRSNAMKHLPNFFYKGQLTKMFFLFPDPHFKRTWRIISPTLLAEYAYVLRVGGLVYTITDVLELHDWMCTHFEEHPLFERVPLEDLSEDPVVGHLGTSTEEGKKVLRNGGKNFPAIFRRIQDPVLQ
8D58_2_k12
0
-3.3
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174
P27695
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6W43_1_k12
0
-3
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8117
P54512
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5WGM_2_k12
0
-3.2
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17472
P00720
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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GPLGSARRLYVGNIPFGITEEAMMDFFNAQMRLGGLTQAPGNPVLAVQINQDKNFAFLEFRSVDETTQAMAFDGIIFQGQSLKIRRP
2HZC_1_k12
0
-2.3
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s84
P28482
[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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7XC1_2_k12
2
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8172
Q5R9X6
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8TD3_3_k12
0
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99290
P00490
[CH2][Branch1][S][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H]
N[C@H](CCC[C@H](N)C(=O)O)C(=O)O
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3WBF_1_k12
2
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8200
P00581
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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1T8E_3_k12
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s950
Q55163
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NC1NC2=C([C@H](O)N1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2
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4LXT_3_k12
1
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s623
Q9Y2U9
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQA
7MBO_2_k12
1
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1241301
P25321
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NS(=O)(=O)c1ccc(Cl)s1
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5N3T_2_k12
2
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s412
P04578
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CC1(C)S[C@H]([C@H](CO)NC(=O)Cc2ccccc2)N[C@H]1C(=O)O
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2WGI_2_k12
2
-7
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s446
P0ABQ6
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CN(CC1=CNC2=C(N1)C(N)NC(N)N2)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
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1RG7_1_k12
1
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s358
Q9LFT6
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Branch1]
CC1NC=C(COP(=O)(O)O)C(CN)=C1O
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SSLPEKDIQYQLHPYTNARLHQELGPLIIERGEGIYVYDDQGKGYIEAMAGLWSAALGFSNQRLIKAAEQQFNTLPFYHLFSHKSHRPSIELAEKLIEMAPVPMSKVFFTNSGSEANDTVVKMVWYLNNALGKPAKKKFISRVNGYHGITVASASLTGLPGNQRGFDLPLPGFLHVGCPHHYRFALAGESEEHFADRLAVELEQKILAEGPETIAAFIGEPLMGAGGVIVPPRTYWEKIQKVCRKYDILVIADEVICGFGRTGQMFGSQTFGIQPDIMVLSKQLSSSYQPIAAILINAPVFEGIADQSQALGALGHGFTG...
6G4F_1_k12
1
-7.3
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445184
P40746
[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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STDSLSFSFINFDRDERNLIFQGDAHTSRNNILQLTRTDSNGAPVRSTVGRILHSAQVRLWEKSTNRVANLQTQFSFFLSSPLSNPADGIAFFIAPPDTTIPSGSAGGLLGLFNPRTALNESANQVLAVEFDTFFAQNSNTWDPNYQHIGIDVNSIRSSKVVRWERREGKTLNVLVTYNPSTRTIDVVATYPDGQRYQLSHVVDLTTILPEWVRVGFSAASGEQFQTHNLESWSFTSTLL
3ZYR_1_k12
2
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8117
V5TDY7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6H13_2_k12
0
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284
P77844
[CH1][=Branch1][C][=OH0][OH0][H]
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4G8W_1_k12
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679
P49330
[OH0][=S@@][Branch1][C][CH3][CH3]
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s504
P10297
[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][C][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][Branch2][OH0][H]
C[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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4R34_2_k12
1
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174
Q01782
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5AP7_2_k12
0
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8434
Q9RP48
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CCOC(=O)c1ccc(O)cc1
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3VPK_1_k12
0
-4.5
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s610
Q9H9B1
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7L9M_2_k12
1
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753
P46881
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3URR_1_k12
0
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8117
P00396
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7HKY_3_k12
0
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525
P43133
[CH2][Branch1][N][CH1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(O)C(=O)O
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TQYPVVDHEFDAVVVGAGGAGLRAAFGLSEAGFNTACVTKLFPTRSHTVAAQGGINAALGNMEDDNWRWHFYDTVKGSDWLGDQDAIHYMTEQAPAAVIELENYGMPFSRTEEGKIYQRAFGGQSLQFGKGGQAHRCCCVADRTGHSLLHTLYGRSLRYDTSYFVEYFALDLLMENGECRGVIALCIEDGTIHRFRAKNTVIATGGYGRTYFSCTSAHTSTGDGTAMVTRAGLPCQDLEFVQFHPTGIYGAGCLITEGCRGEGGILINSQGERFMERYAPVAKDLASRDVVSRSMTIEIREGRGCGPEKDHVYLQLHHLP...
6MYS_5_k12
2
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s216
Q93UV0
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8PLF_1_k12
1
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8172
P00336
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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7K9N_4_k12
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64960
P33590
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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1ELJ_1_k12
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s835
Q9UM73
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Cc1cc(NC2NC3=C(CNN3)C(Nc3ccccc3S(=O)(=O)C(C)C)N2)c(OC(C)C)cc1C1CCN(C)CC1
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4Z55_1_k12
1
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447053
Q6J8F6
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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222285
P51643
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
OC[C@@H](O)[C@@H](O)CO
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2QW5_2_k12
0
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753
305995
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8AVQ_3_k12
0
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171548
E0U174
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O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
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3V8K_1_k12
1
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753
O94925
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3UO9_1_k12
0
-3.5
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54736486
P16426
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8A9Q_2_k12
1
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162884050
P01857
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6JLL_3_k12
2
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753
Q81CB1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6VJ6_2_k12
0
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6503
P05656
[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
HdHdWaGaYcGdKpHvNrGrPlEvHpWvHcKvDvFqPvIcAsKqGpEqRfQaSdPdVaDeIaDeTpHvTqAaKaYaDdPpSpLfKwPdLkSdVwSqYqDpQqAwTkSwLwRkIwLaNdNaGlHlAwFiNkVtEaFtDpDpSpQdDqKrAtVwLiKdGtGgPvLdDdGaTiYwRhLfIgQiFkHtFkHfWaGaSpLdDqGqQaGtSdEqHyThVyDnKnKgKhYgAgAmEkLmHkLgVkHtWfNhTcKvYqGpDdFlGvKsAlVlQvQaPlDaGgLiAeViLeGiIaFgLeKhVaGdSaAaKqPpGlLcQvKvVvVlDvVc...
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
8DJ9_1_k12
0
-3.7
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174
P06746
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
TdLlNaGvGlIlTlDvMvLlTqEvLvAlNlFlEcKvNqVpSvQvAnInHvKsYnNvAlYsRvKvAlAsSvVqIvAvKpYdPdHhKrIdKdSaGlAvEvAsKcKvLtPpGsVrGhTdKvIsAsEvKqIvDrEvFcLnApTpGvKdLrRvKvLvEvKvIvRvQpDdDlTlSsSvSqIsNsFvLlTcRlVqSfGvIdGgPnSvAnAsRnKvFcVvDvEvGvIqKrTdLlEvDsLcRvKvNvEvDvKpLdNdHpHlQrRvIvGsLsKvYqFsGpDlFlEpKdRkIdPfRlEvEvMvLvQvMvQvDvIvVlLvNvEqVlKvKvVv...
TLNGGITDMLTELANFEKNVSQAIHKYNAYRKAASVIAKYPHKIKSGAEAKKLPGVGTKIAEKIDEFLATGKLRKLEKIRQDDTSSSINFLTRVSGIGPSAARKFVDEGIKTLEDLRKNEDKLNHHQRIGLKYFGDFEKRIPREEMLQMQDIVLNEVKKVDSEYIATVCGSFRRGAESSGDMDVLLTHPSFTSESKLLHQVVEQLQKVHFITDTLSKGETKFMGVCQLPSKNDEKEYPHRRIDIRLIPKDQYYCGVLGFTGSDIFNKNMRAHALEKGFTINEYTIRPLGVTGVAGEPLPVDSEKDIFDYIQWKYREPKDR...
6UOK_2_k12
0
-1.7
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174
P94968
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7CS0_2_k12
0
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174
P00915
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7Q0D_2_k12
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284
P29274
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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7G95_1_k12
0
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s574
P42556
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679
P22985
[OH0][=S@@][Branch1][C][CH3][CH3]
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4XFT_1_k12
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5288834
P13006
[CH3][C@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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8JPZ_5_k12
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5284598
Q9X248
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5IGS_2_k12
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1567
P0AB89
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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1R8X_1_k12
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s701
Q9HXE3
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7RDF_1_k12
1
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32838
Q22000
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NC(N)=[NH2+]
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6FDX_3_k12
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753
Q58779
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8Q50_1_k12
0
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71816179
Q82122
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C=CCN(Cc1ccccc1C(=O)NCc1ccco1)Cc1ccc2c(c1C(=O)O)OC[C@H](CCC(=O)O)O2
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SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
4CED_1_k12
1
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444205
P0A8G8
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][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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7YXA_2_k12
0
-3.9
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90655273
Q06006
[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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DADKLPHTKVTLVAPPQVHPHEQATKSGPKVVEFTMTIEEKKMVIDDKGTTLQAMTFNGSMPGPTLVVHEGDYVQLTLVNPATNAMPHSVDFHGATGALGGAKLTNVNPGEQATLRFKADRSGTFVYHCAPEGMVPWHVVSGMSGTLMVLPRDGLKDPQGKPLHYDRAYTIGEFDLYIPKGPDGKYKDYATLAESYGDTVQVMRTLTPSHIVFNGKVGALTGANALTAKVGETVLLIHSQANRDTRPHLIGGFGDWVWETGKFANPPQRDLETWFIRGGSAGAALYTFKQPGVYAYLNHNLIEAFELGAAGHIKVEGKWN...
2XX0_2_k12
0
-4.2
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79025
P72940
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4MJ0_4_k12
0
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s973
Q8DIF8
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4PJ0_6_k12
1
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723
O88377
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1PJ3_2_k12
2
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8117
Q2TZY0
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753
P25321
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7ZN6_3_k12
0
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221493
Q63117
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C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
3X2Q_1_k12
2
-6.4
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s717
P29274
[CH1][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH1][NH0][Branch1][=C][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][=Branch1][H][NH0][Branch1][C][H][CH1][Branch1][Branch2][CH0][=CH1][CH1][=CH1][O...
NC1NC(NCCc2ccc(O)cc2)NC2NC(c3ccco3)NN12
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GAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKQHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLADLEDNWETLNDNLKVIEKA...
6JZH_3_k12
1
-9.4
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78225628
Q7CXU0
[CH2][Branch1][=N][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCNC1CCCCC1
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QNTPLDGLKVVELARILAGPWVGQTLCDLGADVIKVESPEGDDTRTWGPPFIDVEGERSAAYFHACNRGKRSITADFRTEEGRELVRRLVAEADVVIENFKLGGLDKYGLDYESLKAINPQLIYCSITGFGHTGPYAERAGYDFMIQGMGGIMDLTGEPDREPQKIGVAFADIFTGLYSVIAIQSALIMRARTGKGQHIDMALFDCMSGVLANQAMNYLASGKSPKRMGNAHPNIAPYQTLSVSDGYFIIACGNDGQFGKLSTLLGIGELAKDERFATNSARVANRAALTALLEERTKQWKRDDLLAELAKIGVPAGPIN...
4ED9_3_k12
0
-4.3
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s21
Q5JIZ3
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174
P0A1F6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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753
P62138
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6ZEI_1_k12
0
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P00918
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P00749
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