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
s115
P50097
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NC1NCNC2=C1N[C@@H](C1=C(c3ccccc3)NCN1CC1CCCCC1)S2
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2WQB_1_k12
1
-8.5
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s585
O88622
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O=C1NCCC=CCCC[C@@H](C(=O)NCc2ccccc2)C(=O)Cc2c(Cl)c(O)cc(O)c21
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2XX5_1_k12
1
-10.1
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174
Q8JUX6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7ACA_1_k12
0
-3.1
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5487427
Q14145
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C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12
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5DSG_5_k12
1
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s343
P22906
[NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][NH0][Branch1][#Branch2][C@@H1][Branch1][Ring2][CH2][OH0][CH3][CH2][OH0][CH3][CH1][=CH1][CH1][Ring1][N][CH0][Ring1][S][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][C@H1][Ring2][Ring1][=Branch2][NH0][Branch1][C][H][H]
COCC(COC)N1C=CC2C1=CC=C1N[C@H](N)NC(N)=C12
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1M7A_2_k12
1
-7.4
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753
Q57127
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8R15_4_k12
0
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Q9PPB4
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[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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FLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSKHSRESDIP...
1JCR_1_k12
0
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6503
P06276
[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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DRSRVFDILSNINIGWNLGNTLDATGGGNSVNAETSWGNPKTTQEIVDTVNDRGFNAIRIPVTFANHLGPAPEYTISADWLARVKEVVDYAVNDGMYIILDTHHETNYWLKTDPNNEAALCEELAAIWKQLAEAFKDYDEKLMFEGMNEPRMAGSAKEWSGGTPAERKLINAMNKAFIDAVRATGGNNADRVLIICTYGHNSDEPTLKDLEIPSDPNIAVALHTYTPYFFTYVADGSYSVWNGSKKNDITWQYNNIKKYLIDKGIPVVITETGAQFKENTEDIVRWIGDYVGTLDQDGVKCFIWDNNIYHGNGEKFGLLN...
4W88_2_k12
0
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s605
P41595
[CH2][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH3]
CCC=CCCCCCCCC(=O)OC[C@H](O)CO
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VEEQGNKLHWAALLILMVIIPTIGGNTLVILAVSLEKKLQYATNYFLMSLAVADLLVGLFVMPIALLTIMFEAMWPLPLVLCPAWLFLDVLFSTASIWHLCAISVDRYIAIKKPIQANQYNSRATAFIKITVVWLISIGIAIPVPIKGIETNPNNITCVLTKERFGDFMLFGSLAAFFTPLAIMIVTYFLTIHALQKKAQTISNEQRASKVLGIVFFLFLLMWCPFFITNITLVLCDSCNQTTLQMLLEIFVWIGYVSSGVNPLVYTLFNKTFRDAFGRYITCNYRADLEDNWETLNDNLKVIEKADNAAQVKDALTKMR...
6DRX_2_k12
2
-7
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2WBI_1_k12
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439680
P11309
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2HYQ_1_k12
0
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5288834
P47782
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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8G9A_2_k12
0
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
8117
Q07422
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
AdDvDdVpRfMaDdPpRlLlKvAvMdLlAvApFdPdMpMvEpQlQdTdFdQdTaRlEvEvQlVlAvNvAcNpTdPpEvAnTvAvAvRvEvQvLvKlMvMvMqDlMvMlDaSdEcEvFlAqPnScDpNqLkDdIwSdTkRdEwFdTqSfSpPdDvGrNfAiIkKiIkQtFkIiRaPgKpGdKlQaKaVfPfCeVeYaYeIeHeGaGpGlMlMaIdMdSeAcFpYrGrNlYnRvAsWlGqKsMlIlArNvNlGgVhAmVyAtMyViDfFfRaNgCqLhSdPgSySvAgPpEdVnAdPaFpPpAgGsLlNrDsCsVlSrGsLl...
ADDVRMDPRLKAMLAAFPMMEQQTFQTREEQVANANTPEATAAREQLKMMMDMMDSEEFAPSDNLDISTREFTSSPDGNAIKIQFIRPKGKQKVPCVYYIHGGGMMIMSAFYGNYRAWGKMIANNGVAVAMVDFRNCLSPSSAPEVAPFPAGLNDCVSGLKWVSENADELSIDKNKIIIAGESGGGNLTLATGLKLKQDGNIDLVKGLYALCPYIAGKWPQDRFPSSSENNGIMIELHNNQGALAYGIEQLEAENPLAWPSFASAEDMQGLPPTVINVNECDPLRDEGIDFYRRLMAAGVPARCRQVMGTCHAGDMFVAV...
8PC7_1_k12
0
-3
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4569196
P19909
[NH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][Branch1][C][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCNC(N)=[NH2+]
DdWdPeVaYqHeReIdDfGaPaIeVeMeIeGdFqGfSqIqGvRlGqTqLvPqLvIcEvRrHhFyAdFdDdRqSaKsLyVeVyIeDePqSdDpEvAsRvKvLvAcEvAvRvGpVyRhFyIhQnQdAdVqTaRpDvNcYpRlEvLpLpVpPcLsLqTqAvGdPpGdQaGyFeCyVeNyLeSdVaDqTdSaSpLvDvIvMlEvLsAsRqEvNrGlAhLeYaIeDyTaVaVrEhPhWhLpGpFqYlFpDpPpDpLdKdPlEvAcRnSaNsYqAvLsRvEqTvVlLvAvAvRcRvNvKpPpGwGgTfTeAyVeSyCnCqGfAlNf...
DWPVYHRIDGPIVMIGFGSIGRGTLPLIERHFAFDRSKLVVIDPSDEARKLAEARGVRFIQQAVTRDNYRELLVPLLTAGPGQGFCVNLSVDTSSLDIMELARENGALYIDTVVEPWLGFYFDPDLKPEARSNYALRETVLAARRNKPGGTTAVSCCGANPGMVSWFVKQALVNLAADLGVTGEEPTTREEWARLADLGVKGIHIAERDTQRASFPKPFDVFVNTWSVEGFVSEGLQPAELGWGTFERWMPDNARGHDSGCGAGIYLLQPGANTRVRSWTPTAMAQYGFLVTHNESISIADFLTVRDAAGQAVYRPTCHY...
4XR4_2_k12
0
-3.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
P06276
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
IdIwIfAqTaKpNqGeKiVeRdGwMdQwLdTdVdFpGnGfTiVkTtAkFqLaGwIdPaYaAfQdPlPcLaGqRqLsRqFqKaKaPtQhSgLdThKhWdSyDdIyWhNyArTyKhYhAaNaSaCeCdQaNdIaDpQpSpFdPpGpFfHcGlSrEcMlWfNgPdNpTyDhLySdEsDrCfLwYtLkNmVkWmIaPaApPvKqPaKaNaAaTaVeLeIeWeIfYeGdGdGlFlQgTdGgTdScSpLgHpVlYnDdGqKhFvLlAcRhVqEvRrVhImVyVmSyMtNhYfRhVgGfAcLrGqFaLqAdLdPfGpNdPnEsAnPl...
IIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNK...
1XLV_3_k12
0
-3.5
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
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446875
P0ABQ6
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][N]
O[C@H]1[C@H](O)COC[C@@H]1O
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5GQD_3_k12
2
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90655273
O54288
[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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6G85_4_k12
2
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867
P42212
[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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STQYPVVDHEFDAVVVGAGGAGLRAAFGLSEAGFNTACVTKLFPTRSHTVAAQGGINAALGNMEEDNWRWHFYDTVKGSDWLGDQDAIHYMTEQAPASVVELENYGMPFSRTEDGKIYQRAFGGQSLKFGKGGQAHRCCCVADRTGHSLLHTLYGRSLRYDTSYFVEYFALDLLMENGECRGVIALCIEDGSIHRIRARNTVVATGGYGRTYFSCTSAHTSTGDGTAMVTRAGLPCQDLEFVQFHPTGIYGAGCLITEGCRGEGGILINSQGERFMERYAPVAKDLASRDVVSRSMTLEIREGRGCGPEKDHVYLQLHHL...
3AE1_3_k12
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444205
P30074
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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ASTATLCLGHHAVPNGTIVKTITNDQIEVTNATELVQSSSTGGICDSPHQILDGENCTLIDALLGDPQCDGFQNKKWDLFVERSKAYSNCYPYDVPDYASLRSLVASSGTLEFNNESFNWTGVTQNGTSSSCKRRSNNSFFSRLNWLTHLKFKYPALNVTMPNNEKFDKLYIWGVHHPGTNNDQISLYTQASGRITVSTKRSQQTVIPNIGSRPRVRDIPSRISIYWTIVKPGDILLINSTGNLIAPRGYFKIRSGKSSIMRSDAPIGKCNSECITPNGSIPNDKPFQNVNRITYGACPRYVKQNTLKLATGMRNVPE
8G2K_2_k12
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702
A0A2S3R7M0
[OH0][Branch1][C][H][CH2][CH3]
CCO
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6URK_1_k12
0
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s11
M1W428
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8JZ6_1_k12
1
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s85
Q5DRA8
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2HU2_2_k12
1
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87505
P07814
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AGPVTWVMMIACVVVFIAMQILGDQEVMLWLAWPFDPTLKFEFWRYFTHALMHFSLMHILFNLLWWWYLGGAVEKRLGSGKLIVITLISALLSGYVQQKFSGPWFGGLTGVVYALMGYVWLRGERDPQSGIYLQRGLIIFALIWIVAGWFDLFSMANGAHIAGLAVGLAMAFVDSLNA
2XTV_1_k12
2
-6.1
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P08506
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7OUY_1_k12
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174
Q8IVS2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7VWB_2_k12
0
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8200
A3U3H1
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4ZK4_2_k12
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8117
P00968
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3E81_2_k12
0
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s1014
P40337
[CH0][Branch2][Branch1][=Branch2][CH2][NH0][Branch2][Branch1][Ring1][CH0][=Branch1][C][=OH0][C@H1][NH0][Branch2][Ring1][S][CH0][=Branch1][C][=OH0][C@@H1][Branch1][P][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][C@@][Branch1][C][FH0][CH2][CH2][Ring1][Ring2][H][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][C@H1][Branch1]...
CC1=C(c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)c(OCCc3ccc(CN4CCN(C5=C(N)NNC(c6ccccc6O)=C5)CC4)cc3)c2)SCN1
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8G1P_2_k12
1
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52897254
P13751
[C@H1][Branch2][Ring1][Ring2][OH0][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][C@H1][Ring2][Ring1][O][OH0][C@H1][OH0][C@H1]...
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SHMDIRQMNKTHLEHWRGLRKQLWPGHPDDAHLADGEEILQADHLASFIAMADGVAIGFADASIRHDYVNGCDSSPVVFLEGIFVLPSFRQRGVAKQLIAAVQRWGTNKGCREMASDTSPENTISQKVHQALGFEETERVIFYRKRCMDIRQMNKTHLEHWRGLRKQLWPGHPDDAHLADGEEILQADHLASFIAMADGVAIGFADASIRHDYVNGCDSSPVVFLEGIFVLPSFRQRGVAKQLIAAVQRWGTNKGCREMASDTSPENTISQKVHQALGFEETERVIFYRKRC
1S3Z_1_k12
1
-7.2
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s741
P0A8Z6
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][#C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH2][CH2][SH0][H][...
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MNTTLFRWPVRVYYEDTDAGGVVYHASYVAFYERARTEMLRHHHFSQQALMAERVAFVVRKMTVEYYAPARLDDMLEIQTEITSMRGTSLVFTQRIVNAENTLLNEAEVLVVCVDPLKMKPRALPKSIVAEFKQTLFRWPVRVYYEDTDAGGVVYHASYVAFYERARTEMLRHHHFSQQALMAERVAFVVRKMTVEYYAPARLDDMLEIQTEITSMRGTSLVFTQRIVNAENTLLNEAEVLVVCVDPLKMKPRALPKSIVAEF
5KL9_2_k12
1
-8.1
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174
P26664
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7MMJ_1_k12
0
-2.3
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311
P19821
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3HOI_3_k12
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176
P0DTD1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5ECU_3_k12
0
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s625
Q8I6V3
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Clc1ccc(Oc2ccccc2C2NNNN2)c(Cl)c1
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7FWB_1_k12
1
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176
Q6NXH2
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6FAM_3_k12
0
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s225
P55245
[CH1][=CH1][CH0][Branch2][Ring2][=Branch2][CH0][=CH1][CH0][=CH0][Branch1][P][NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][Ring2][Ring1][C][NH0][Ring2][Ring1][Branch1][H][=CH1][CH1][=CH0][Ring2][Ring1][N][CH2][NH0][CH2][CH2...
CCN1CCN(Cc2ccc(C3=CC4=C(N[C@H](C)c5ccccc5)NCNC4N3)cc2)CC1
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EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDDEEDMDDVVDADEYLIPQ
2J6M_1_k12
1
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753
P30274
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4UG8_3_k12
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122235214
Q9ZMY2
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5CCE_1_k12
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121378588
P31939
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5UZ0_2_k12
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s163
Q8DIQ1
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2HQM_1_k12
1
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8117
P08709
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5C7Q_4_k12
0
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753
P13751
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3DX6_2_k12
0
-2.9
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311
P04050
[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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MASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
4PUW_2_k12
2
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s646
Q27743
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6ZEY_2_k12
1
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s77
P06730
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8OTO_2_k12
1
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s362
P9WPP1
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CCOC(=O)c1cc2cc(C3=CCNC=C3)ccc2[nH]1
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7QWN_1_k12
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174
P16086
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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KALVLALYDYQEKSPREVTMKKGDILTLLNSTNKDWWKVEVNGRQGFVPAAYVKALD
5FWC_1_k12
0
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174
E8MF12
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8SV5_2_k12
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s1016
P16152
[C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][=Branch1][CH2][SH0][CH2][OH0][H][CH1][=OH0]
N[C@@H](C=O)CSCO
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2PFG_3_k12
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679
P47811
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5R9R_1_k12
0
-2.1
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9651
P04058
[CH1][=CH1][C@H1][Branch1][Ring1][OH0][H][CH2][C@@H1][OH0][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH0][=CH0][Ring1][Branch2][C@][Ring1][P][Ring1][O][CH2][CH2][NH0][Branch1][C][CH3][CH2][Ring1][Branch2]
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
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1DX6_2_k12
1
-10.5
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8117
P11838
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5RCP_3_k12
0
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138740335
P48740
[CH0][=Branch1][C][=OH0][Branch2][Ring1][=C][NH0][CH2][C@@H1][NH0][Branch1][Branch1][CH2][CH2][Ring1][=Branch1][CH2][C@@H1][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][CH2][CH2][Ring1][#C][CH0][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Ring1][Branch2][BrH0]
COc1cccc(C(=O)N2CCN3C[C@@H](c4ccc(Cl)cc4)CC[C@@H]3C2)c1Br
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7ZPG_1_k12
1
-11
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679
Q5PJE1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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GSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
7N4R_2_k12
0
-1.8
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7156966
P0C0Y9
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CCCC[C@H](O)[C@H](O)CO
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4IN5_5_k12
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753
O15382
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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P00811
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6YEO_1_k12
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8117
Q5R4M0
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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TLSIPPSIQCQTEAACRLITRVTGDTLRAIHLYGSAVAGGLKPNSDIDLLVTICQPLTEAQRATLMQELLALSSPPGASAEKRALEVTVVLYSQLVPWCFPPSREMQFGEWLREDICQGIYEPAQQDWDMVLLITQILETSIPLKGERAERLFTPAPAAQLLKALRYPLDLWQSTADVQGDEYHIVLTLARIWYTLSTGRFTSKDAAADWLLPQLPEDYAATLRAAQREYLGLEQQDWHILLPAVVRFVDFAKAHIPTQFT
5G4A_1_k12
0
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3017068
Q3L887
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0]
CCCCCCCCCCCCCCCCCCCCCC=O
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6LQ8_3_k12
2
-5.7
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174
P14780
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7ZHP_1_k12
0
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P68136
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5SYJ_2_k12
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8QD6_1_k12
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s128
Q48434
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79718
P07711
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6DUR_3_k12
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s858
O25008
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6KG1_2_k12
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s407
Q74CT9
[NH0][Branch2][Ring1][=Branch1][CH0][=CH0][Branch1][C][FH0][CH1][=CH0][Branch1][=Branch2][NH0][CH1][=CH1][OH0][CH0][Ring1][Branch1][=OH0][CH1][=CH1][Ring1][=N][NH0][Branch1][C][H][CH1][Branch2][Ring1][Ring1][CH1][CH1][=CH1][NH0][Branch1][C][H][NH0][Ring1][=Branch1][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0]...
COC1=CN(c2ccc(-n3ccoc3=O)cc2F)NC(C2C=CNN2c2ccccc2)C1=O
EdWlQvGvLlMlQpFdTdLdPdVvRvLvCvKvEvIlElLdFlHqFdDqIcGvPvFpEvNvMcWlPlGnIvFlVlYvMlVcHcRvSqCqGnTnSvClFfEdLsEsKlLsCsRvFlIsMvSvVqKqKvNqYaRdRpVaPlYaHlNhWqKsHlAlVsTqVlAlHsCnMlYsAnIlLcQvNlNvHvTvLlFdTdDsLlElRsKvGlLlLsIlAlCsLnCqHlDqLgDnHpRpGlFdSdNpSvYvLcQqKvFvDvHpPvLqAcAvLvYpSvTpSlTrMrElQvHvHsFlSvQvTsVvSvIqLcQpLpEvGsHnNvIrFpSvTpLd...
EWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE
5AXQ_2_k12
1
-10
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74627700
P11838
[NH0][Branch2][Ring1][N][CH0][=Branch1][C][=OH0][CH2][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][Ring1][=Branch1][Branch1][C][H][CH0][=CH0][Branch1][O][CH0][Branch1][#Branch1][NH0][Branch1][C][H][CH2][CH3][=OH0][CH0][Branch1][=Branch2][CH0][=CH1][CH1][...
CCNC(=O)c1c(-c2ccccc2)csc1NC(=O)CNCCc1c[nH]c2ccccc12
SdTkGfSkAwTkTwTaPqIlDdSqLlDsDqAfYiIwTtPwVkQfIwGaTvPvAtQdTiLfNtLaDtFeDkTlGpSaSwDaLaWeVfFeSaSpElTaTdAvSvElVaDdGqQgTdIhYdTyPqSvKpSgTpTqAkKdLfLpSpGpAkTkWfSkIdSaYdGpDvGgSwSiSwSiGaDgVwYiTwDtTwVmSdVgGrGhLqTiVfTgGrQaAiVyEhSyAtKhKyVtSdSdSvFvTnEvDsSnTrIhDgGtLyLqGyLnAfFaSqTvLrNaTgVmSpPpTdQgQgKgTgFpFlDvNrArKqAvSvLaDcSaPsVkFwTkAdDq...
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4L6B_3_k12
1
-10.2
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
P60016
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdCvHlLlSvDlMlLlQvQlLlHcSlVqNlAvSlKpPqSaEpRdGpLaVfRdQqEvEvAqEfDdPlAlCpIfPaIqFwWdVwSfKdWkVdDaYpSqDvKpYfGfLiGkYtQaLiClDqNrSkViGkVtLqFtNnDqSrTkRmLwIiLaYdNpDvGrDwSwLiQwYiIqEdRnDvGrTdEiSdYiLdTtVvSvSdHcPpNpSvLcMvKvKvIvTvLvLrKvYvFrRsNvYvMcSvEpHpLhLgKgAqGcAnNvIpTdPhRhEdGdLdPwYhLfRnTdWwFdRaTdRpSfAwIiIwLtHaLiSpNqGsSwViQkIiNaFgFd...
DCHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSRSASNRLKPLHSTM
4LKM_3_k12
0
-4.1
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s606
P56581
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][S]
NC1NC(=O)NC=C1C(=O)O
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SFNGVSEAELLTKTLPDILTFNLDIVIIGIAPGLMAAYKGHHYPGPGNHFWKCLFMSGLSEVQLNHMDDHTLPGKYGIGFTNMVERTTPGSKDLSSKEFREGGRILVQKLQKYQPRIAVFNGKCIYEIFSKEVFGVKVKNLEFGLQPHKIPDTETLCYVMPSSSARCAQFPRAQDKVHYYIKLKDLRDQLKGIERN
4JGC_2_k12
2
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753
P35465
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DEEILEKLRSIVSVGDPKKKYTRFEKIGQSGTVYTAMDVATGQEVAIKQMNKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLTDVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRDIKSDNILLGMDGSVKLTDFGSKRSTMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLEMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEATKN
4ZLO_2_k12
0
-3.1
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90655273
P01902
[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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6Y4N_6_k12
2
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76804
Q6YK37
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NCc1ccc(C(F)(F)F)cc1
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7QMX_2_k12
2
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s315
Q9LTR9
[CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][O][CH2][CH1][CH1][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H][C@@H1][Branch1][P][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][#Branch2][SH0][Ring2][Ring1][Branch2]
COc1cc([C@H]2SCC(=O)N2CC2C=CC=CN2)ccc1O
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5AG6_2_k12
1
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679
Q939D2
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5R5E_1_k12
0
-1.8
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4867
Q9RTP8
[CH2][Branch1][#C][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCOCCOCCO
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5TGT_1_k12
0
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176
Q8CM25
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6BMA_1_k12
0
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P0DOX5
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3S6G_1_k12
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s738
B5Y007
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6SLL_1_k12
1
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31291
A0A142I5B9
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6GEC_1_k12
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s1064
Q6P988
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3K0F_1_k12
1
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8117
P21836
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6SBE_2_k12
0
-2.7
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1567
Q7SFB0
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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2WJ9_2_k12
0
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311
P45956
[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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5II2_2_k12
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90655273
Q6P9V9
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OS(O)(O)CCN1CCOCC1
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5S5C_2_k12
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6503
P43490
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NC(CO)(CO)CO
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2IOI_1_k12
0
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s139
A5KE01
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][O][=OH0][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]
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CN2
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LQEPIDFLKKEELKNIDLSQMSKKERYKIWKRIPKCELHCHLDLCFSADFFVSCIRKYNLQPNLSDEEVLDYYLFAKGGKSLGEFVEKAIKVADIFHDYEVIEDLAKHAVFNKYKEGVVLMEFRYSPTFVAFKYNLDIELIHQAIVKGIKEVVELLDHKIHVALMCIGDTGHEAANIKASADFCLKHKADFVGFDHGGHEVDLKEYKEIFDYVRESGVPLSVHAGEDVTLPNLNTLYSAIQVLKVERIGHGIRVAESQELIDMVKEKNILLEVCPISNVLLKNAKSMDTHPIRQLYDAGVKVSVNSDDPGMFLTNINDDY...
2QVN_1_k12
1
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444205
P58154
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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LDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSI...
8Q1T_1_k12
2
-5
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s616
O74036
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8BR9_1_k12
1
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176
P11456
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3K43_2_k12
0
-2.2
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753
P56817
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3H6U_2_k12
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Q9UJ70
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90655273
Q6P9V9
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OS(O)(O)CCN1CCOCC1
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5SB8_3_k12
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1567
P00437
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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3MV6_1_k12
0
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679
P28720
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4Q4M_1_k12
0
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79025
Q8DQH4
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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2W68_3_k12
0
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176
A5ISW6
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2DGJ_1_k12
0
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174
P02945
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8CBU_1_k12
0
-3.2
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s31
P11609
[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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2DOU_1_k12
2
-5.6
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