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
s1006
Q45072
[CH1][Branch2][Ring1][O][CH0][=CH1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH0][Ring1][#Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][NH0][Branch1][C][H][CH1][Branch1][S][NH0][CH2][C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][CH2][ClH0][CH2][Ring1][=Branch2][NH0][Branch1][C...
NC1C=C(C(F)(F)F)C(C2NC(N3CCOCC3)NC(N3CC(CO)(CCl)C3)N2)=CN1
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SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRCDRKFRVKIRGIDIPVLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCLYYVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNHPIAAEMPNQLRKQLEAIIATDPLNPLTAED...
5JHB_1_k12
1
-8.8
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17233047
Q99685
[CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=OH0][=CH1][CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][=CH1][CH1][=CH1][Ring1][S]
CNC(=O)c1cccc(NC(C)=O)c1
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7G9A_3_k12
0
-4.2
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1662
P29274
[C@@][Branch1][C][CH3][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
CC(O)(CC(=O)O)CC(=O)O
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4N18_2_k12
0
-4.6
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P0C0Y9
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522941
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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90655273
P27028
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5JIW_3_k12
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s421
420777
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COc1cc(C(=O)C2NC(c3ccc(C)c(O)c3)=CC=C2F)cc(OC)c1OC
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6XET_1_k12
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174
O31853
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5FWD_2_k12
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P11609
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64960
P02945
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753
P24627
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3V5A_4_k12
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444205
P04058
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1E3Q_2_k12
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s595
O26153
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8U0K_1_k12
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8117
Q9X0H0
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3F43_2_k12
0
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753
P49843
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6BMR_2_k12
0
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5288834
Q3YV10
[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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3IN6_2_k12
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985
P0DTC1
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6C5M_6_k12
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439352
P17597
[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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1H0P_1_k12
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s66
Q70GK9
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RPIIAFMSDLGTTDDSVAQCKGLMYSICPDVTVVDVCHSMTPWDVEEGARYIVDLPRFFPEGTVFATTTYPATGTTTRSVAVRIKQAAKGGARGQWAGSGAGFERAEGSYIYIAPNNGLLTTVLEEHGYLEAYEVTSPKVIPEQPEPTFYSREMVAIPSAHLAAGFPLSEVGRPLEDHEIVRFNRPAVEQDGEALVGVVSAIDHPFGNVWTNIHRTDLEKAGIGYGARLRLTLDGVLPFEAPLTPTFADAGEIGNIAIYLNSRGYLSIARNAASLAYPYHLKEGMSARVEARPIIAFMSDLGTTDDSVAQCKGLMYSICP...
1RQR_1_k12
1
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146035891
O29329
[CH2][Branch1][#C][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][CH3][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H]
COc1ccccc1C(=O)CCc1ccccc1C(=O)O
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6KC5_2_k12
2
-5.6
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2VQP_1_k12
0
-2.4
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s20
O43353
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Cc1coc2ccc(-c3cc(NC4=C(S(C)(=O)=O)C=CNC4)cc4c3NC=CN4)cc12
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6HVJ_1_k12
1
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679
P26512
[OH0][=SH0][Branch1][C][CH3][CH3]
CS(C)=O
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7JNX_1_k12
0
-1.9
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s207
P0DTC1
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NC1=C2CC=C(Cl)C=C2NC=C1
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8D3N_2_k12
2
-6.2
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679
Q7T6D2
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RGW_1_k12
0
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s622
P0ACA0
[CH0][=Branch1][=C][=CH1][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][Ring2][CH2][CH1][=OH0][CH1][Branch1][N][C@H1][Branch1][Ring2][CH2][OH0][H][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][=Branch2][H]
N[C@@H](CO)C1NC(=Cc2ccc(O)cc2)C(=O)N1CC=O
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GEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTFVQCFSRYPDHMKRHDFFKSAMPEGYVQERTISFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYNSHNVYITADKQKNGIKANFKIRHNIEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSKLSKDPNEKRDHMVLLEFVTAAGITHGMDELY
6IR7_2_k12
2
-6.1
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s447
P50578
[CH2][Branch2][Ring1][#Branch1][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][Branch1][O][NH0][Branch1][C][CH3][C@@H1][Branch1][C][CH3][CH1][=OH0][=OH0][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][Ring1][N]
C[C@@H](C=O)N(C)C(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1
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7KEV_2_k12
1
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s370
Q3UES3
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4TK5_1_k12
1
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174
P08263
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6HE3_1_k12
0
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s71
P49841
[OH0][C@@H1][Branch1][N][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][NH0][Branch1][C][H][CH1][=CH0][Branch1][=Branch2][NH0][CH2][CH2][SH0][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH0][Ring1][=C][=CH0][Ring2][Ring1][=N][Ring2][Ring1][C]
C1=CNCC([C@H]2Nc3ccc4c(c3O2)NC(N2CCSCC2)=CN4)=C1
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8AV1_1_k12
1
-9.2
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8019
A0A0R6L508
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][CH3]
COCCO
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TETIMHANDAIQKTTASTRKPRLVVMVVGETARADHASFNGYQRATFPHMDKLIGLGQVHNFGNVTSCGTSAAYSVPCMFSYLGAEKYDVDTADYHENVIDTLDRLGVAILWRDNNSDSKGVMNRLPAKQYQDYKNSPLQGGNNTICHTNPYDECRDVGMLVDLDDHVKAHANQDILIVLHQMGNHGPAYYKRYDDEFAQFLPVCTSSELAECERQTVINAYDNALLATDDFLKQTIDWLAAQTHADTAMLYLSDHGESLGEKGVYLHGMPKAFAPKEQLSIPALLWLGADTPFAVANSPTAGFSHDAITPTLLNLFDVS...
6BNC_1_k12
0
-2.3
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s21
Q3S4T7
[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][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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LLPFTISDMDFATAPCIIEALNQRLMHGVFGYSRWKNDEFLAAIAHWFSTQHYTAIDSQTVVYGPSVIYMVSELIRQWSETGEGVVIHTPAYDAFYKAIEGNQRTVMPVALEKQADGWFCDMGKLEAVLAKPECKIMLLCSPQNPTGKVWTCDELEIMADLCERHGVRVISDEIHMDMVWGEQPHIPWSNVARGDWALLTSGSKSFNIPALTGAYGIIENSSSRDAYLSALKGRDGLSSPSVLALTAHIAAYQQGAPWLDALRIYLKDNLTYIADKMNAAFPELNWQIPQSTYLAWLDLRPLNIDDNALQKALIEQEKVA...
1D2F_1_k12
2
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4MUN_3_k12
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Q08AH3
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5L09_1_k12
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s27
P80457
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3AMZ_1_k12
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s74
P11310
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2A1T_1_k12
1
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176
P07339
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2JH1_1_k12
0
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8117
Q94A94
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5DDC_2_k12
0
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5AOX_2_k12
0
-2.4
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124562996
P24627
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OC1=C(O)[C@H](O)[C@@H](O)CO1
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2DSF_3_k12
0
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174
P04637
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4IBZ_1_k12
0
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5313799
B9W5G6
[C@H1][Branch1][N][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][=Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH3]
CCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC
DdVeAaGlAdVkIdDqGlAvGpLdGdFpDvVvLqKvTvVnLlEpAvLvGpNdVfKqRfKkIeAkVeGkIeDaNaEqSaGqKfTkWkTaAwMdNdTkYdFwRpSfGwTdSfDpIhVdLfPhHgKiVaAgHhGrKmAmLhLiYhNmGtQgKgNdRdGdPpVdAqTfGhVtVwGmVkItAwYiSqMtSpDvGqNkTiLkAiVkLiFwSdVqPgYrDdYpNvWpYdSwNiWwWmNfViReViYdKhGgQdKdRhAtDdQdRvMvYsEcEcLqYpYpHpRdSpPiFdRgGqDpNqGdWkHdSkRdGdLrGpYpGqLkKiSkRiGw...
DVAGAVIDGAGLGFDVLKTVLEALGNVKRKIAVGIDNESGKTWTAMNTYFRSGTSDIVLPHKVAHGKALLYNGQKNRGPVATGVVGVIAYSMSDGNTLAVLFSVPYDYNWYSNWWNVRVYKGQKRADQRMYEELYYHRSPFRGDNGWHSRGLGYGLKSRGFMNSSGHAILEIHVTKA
4TSP_1_k12
0
-4.7
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8117
Q8L0X4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
SdDaClRqTpYdGdFpNlTsQlIlVqHpAfGlQdQaPqDdPpSpTpGrAhLrSqTdPdIlFpQqTdSfTaFdVdFdDpSdApEvQrGvAcAcRvFvAvLvEnEdSdGdYdIgYgTpRlLlGhNdPsTlTqDrAsLlEfKrKsLqAcVsLlElRvGfEdAtGkLaAkTfAqSaGlIvSlAqIvTqTlTqLdLvTlLfCdQaQaGqDaHeIeVeSeAeSlAlIaYdGdCvTvHvAvFcLqSpHpSpMcPvKvFrGnIyNhVySdFyVdDhAqAqKpPlEvEvIvRlAvApMdRdPlErTyKaVeVyYeIyEeTaPlAgNpPf...
SDCRTYGFNTQIVHAGQQPDPSTGALSTPIFQTSTFVFDSAEQGAARFALEESGYIYTRLGNPTTDALEKKLAVLERGEAGLATASGISAITTTLLTLCQQGDHIVSASAIYGCTHAFLSHSMPKFGINVSFVDAAKPEEIRAAMRPETKVVYIETPANPTLSLVDIETVAGIAHQQGALLVVDNTFMSPYCQQPLQLGADIVVHSVTKYINGHGDVIGGIIVGKQEFIDQARFVGLKDITGGCMSPFNAWLTLRGVKTLGIRMERHCENALKIARFLEGHPSITRVYYPGLSSHPQYELGQRQMSLPGGIISFEIAGGL...
4OMA_1_k12
0
-3.1
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92172695
Q59931
[C@@H1][Branch1][=N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#C][OH0][H]
O=P(O)(O)OC[C@@H]1OC[C@H](O)[C@H]1O
IdVaPfTdRpEpLlEvNvVlFlLlGvRlClKvDcYcEqIpTdRaYpLvDpIfLwPdRhVfRdSdDhCsSvAvLlWvKvDlFvFqKqAlFfSfFlKdNaPqCqDpLhDfLlGcSsYsKvDvFnFlTvSrAqQdQtQqLhPdKaNqKqVaMeFaWeSfGpVpYvDvElAvHcDvYlAsNpTlGvRpKrYhIhTyLlEcDnTgLsPlGnYvMsLcNpSpLgVdWwCgGaQhRnAdNpPpGgFtNdErKgVdChPdDdFlKvTpChPdVvQrAsRsEcSnFrWvGlMnAsSlSqSsYvAlHlSnAyEaGeEeVyTeYyMeVfDe...
IVPTRELENVFLGRCKDYEITRYLDILPRVRSDCSALWKDFFKAFSFKNPCDLDLGSYKDFFTSAQQQLPKNKVMFWSGVYDEAHDYANTGRKYITLEDTLPGYMLNSLVWCGQRANPGFNEKVCPDFKTCPVQARESFWGMASSSYAHSAEGEVTYMVDGSNPKVPAYRPDSFFGKYELPNLTNKVTRVKVIVLHRLGEKIIEKCGAGSLLDLEKLVKAKHFAFDCVENPRAVLFLLCSDNPNARECRLA
1R15_2_k12
2
-5.6
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679
P17117
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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8T6F_4_k12
0
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s98
Q16539
[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][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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1EG5_1_k12
2
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447315
Q43133
[C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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TISFITWNIDGLDGCNLPERARGVCSCLALYSPDVVFLQEVIPPYCAYLKKRAASYTIITGNEEGYFTAILLKKGRVKFKSQEIIPFPNTKMMRNLLCVNVSLGGNEFCLMTSHLESTRGHSAERIRQLKTVLGKMQEAPDSTTVIFAGDTNLRDREVIKCGGLPDNVFDAWEFLGKPKHCQYTWDTKANNNLRIPAACKLRFDRIFFRAEEGHLIPQSLDLVGLEKLDCGRFPSDHWGLLCTLNVVLSTISFITWNIDGLDGCNLPERARGVCSCLALYSPDVVFLQEVIPPYCAYLKKRAASYTIITGNEEGYFTAIL...
5J42_2_k12
0
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723
Q01063
[CH1][=Branch1][Branch2][=CH1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)C=CC(=O)O
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ADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLAEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWLRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNN...
2B7R_1_k12
2
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72201019
Q6T1W7
[CH0][=Branch1][C][=OH0][Branch1][=N][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][C@H1][Branch1][O][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH3][CH2][OH0][H]
CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC
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EEQGNKLHWAALLILMVIIPTIGGNTLVILAVSLEKKLQYATNYFLMSLAVADLLVGLFVMPIALLTIMFEAMWPLPLVLCPAWLFLDVLFSTASIWHLCAISVDRYIAIKKPIQANQYNSRATAFIKITVVWLISIGIAIPVPIKGIETVDNPNNITCVLTKERFGDFMLFGSLAAFFTPLAIMIVTYFLTIHALQKKAQTISNEQRASKVLGIVFFLFLLMWCPFFITNITLVLCDSCNQTTLQMLLEIFVWIGYVSSGVNPLVYTLFNKTFRDAFGRYITCNYRADLEDNWETLNDNLKVIEKADNAAQVKDALTKM...
4NC3_4_k12
0
-3.5
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447053
Q02127
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5TJK_2_k12
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2H1T_1_k12
0
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s171
P27521
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8JP1_1_k12
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439284
P02883
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1UP7_1_k12
1
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P16404
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6AQ6_2_k12
0
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446996
Q83884
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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6H72_4_k12
0
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311
Q3YY33
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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3LMZ_3_k12
2
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444205
Q60675
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5FIW_4_k12
0
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s574
P84751
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O=C(NC1=CN(c2cccc(C(=O)NC3=CN([C@H]4CCNC4)NC3)c2)NC1)Nc1ccccc1Cl
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4WHZ_1_k12
1
-11
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439709
P00698
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8063
Q96T88
[CH2][Branch1][Ring1][CH1][=OH0][CH2][CH2][CH3]
CCCCC=O
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1YKZ_1_k12
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s461
Q9CD89
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4M5M_1_k12
1
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753
P15436
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdNfLkVeLkYaTdLdHlLlSdPlPlCrRlAlVlEvLvTlAcKvAvLlGvLgEdLyEdQyKdTyIqNdLvLlTvGpDsHlLvKdPpEvFnVcKvLlNpPvQvHsTdIdPiVwLmDdDdNpGnTdIiIdThEtSsHvArIsMsIvYvLcVcTvKpYrGnKpDdDcSlLqYaPdKpDpPpVvKlQnAvRlVlNvSvAlLqHcFlElSvGvVqLlFvAvRlMlRcFvTqFqEvRcIlLsFpFvGlKaSqDdIgPdEvDvRsVlEvYsVnQlKvSsYlElLvLqElDvTqLpVpDeDlFaVnAsGhPvTtMhTyIsAsDrFsSs...
SNLVLYTLHLSPPCRAVELTAKALGLELEQKTINLLTGDHLKPEFVKLNPQHTIPVLDDNGTIITESHAIMIYLVTKYGKDDSLYPKDPVKQARVNSALHFESGVLFARMRFTFERILFFGKSDIPEDRVEYVQKSYELLEDTLVDDFVAGPTMTIADFSCISTVSSIMGVVPLEQSKHPRIYAWIDRLKQLPYYEEVNGGGGTDLGKFVLAKKEENAKA
4GSN_3_k12
0
-3.4
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753
Q4D3W2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdKkKkVkEkAkIkIfRaPpEvKlLpEvIvVlKqKvAlLcSvDvAvGpYqVhGdMkTdVkSdEkVdKwGaRaGdVpQvGqGaIdVwEdRdYdRpGrRdEiYdIgVdDrLiIgPiKiVmKiImEiLtVdVaKdEpEvDcVvDvNvVsIvDvIsIlCcEvNrAqRdTdGpNdPpGrDsGiKdIiFdVmIgPdVdEdRkVaVaRdVvRpTpKrEdEiGdKrEvArLd
MKKVEAIIRPEKLEIVKKALSDAGYVGMTVSEVKGRGVQGGIVERYRGREYIVDLIPKVKIELVVKEEDVDNVIDIICENARTGNPGDGKIFVIPVERVVRVRTKEEGKEAL
7P52_1_k12
0
-3.4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
174
Q65EX3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdEcRlYlEvNvLlFlAvQvLcNvDvRvRqEfGfAaFeVePeFeVdTeLaGqDvPqGhInEvQlSsLlKvIlIvDvTlLlIvDvAlGpAhDqAaLyEeLyGeVyPqFdSdDcPcLvAvDdGdPpTlIrQvNvArNsLvRnAsFvAvArGvVgTdPpAvQvCsFlEvMsLlAlLvIvRcEvKvHpPvTrIhPaIyGeLyLeMaYaAvNcLvVcFpNvNvGhIvDlAvFvYlAlRsCcElQvVsGpVhDaSeVyLeVhApDpVqPaVlEvErScAvPvFnRlQvAsAcLvRvHsNnIhAwPyIeFdIeCdPePpNpAhDdDp...
MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASR
7ME8_2_k12
0
-3.1
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514093
Q15109
[CH0][=Branch1][C][=OH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)C(O)=CC(=O)c1ccccc1
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MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRTMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHTYYLEKANKIKSEETHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRGLWDSFRQSERAAAE
4E5G_1_k12
2
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49766484
P07339
[CH1][=CH1][CH0][Branch1][P][C@@][Branch1][Ring1][OH0][H][CH2][NH0][CH2][CH2][C@@H1][Ring1][Branch2][CH2][CH2][Ring1][=Branch1][=CH1][CH1][=CH0][Ring1][S][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
O[C@]1(c2ccc(-c3ccccc3)cc2)CN2CCC1CC2
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MTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDSIDVYGDIQFLNQIKEDIQSIEKYPYEYHHFQSDRRIMMALQHVAQHKNIAFQSFYNLIDTVYKDQHFTMFETDAELFGYCYGVAGTVGEVLTPILSDHETHQTYDVARRLGESLQLINILRDVGEDFENERIYFSKQRLKQYEVDIAEVYQNGVNNHYIDLWEYYAAIAEKDFRDVMDQIKVFSIEAQPIIELAARIYIEILDEVRQANYTLHERVFVEKRKKAKLFHEINSKY
4E9Z_1_k12
1
-9.6
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11005
P02768
[CH2][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC(=O)O
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HKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYAEA...
1H9Z_1_k12
1
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s779
551990
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4MFP_3_k12
1
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5288834
Q97FU2
[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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6DK4_1_k12
0
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82313
Q9GK12
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753
A3FJ64
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5EHT_1_k12
0
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s658
Q8C3P7
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6TU1_1_k12
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439680
P58154
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7RIB_1_k12
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753
Q15485
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3JU1_1_k12
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25113134
Q9L9E7
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Cc1cn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
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5T6B_2_k12
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s858
O08795
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6HQB_7_k12
1
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6419765
Q32ZE1
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NC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O
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5UT3_2_k12
1
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91971266
Q9Z2X8
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155570089
Q833Y3
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8BW3_1_k12
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447315
A1SZA3
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6HSU_1_k12
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s137
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3OKC_1_k12
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s99
P9WNX1
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5SCO_1_k12
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8117
P71016
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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NNRYSFIGGRTGQWQVVKIRNVLGPGLQLVEKVNILNGAVAEIPLDSAWRLQGFASNIRYAIRTELEALQAVQPMLNRAEAILAVLIPIKKSAQWWEMAQDERRDIFERESHHTAVGLEYLPGVAKRLLHCRDLGEEFDFLTWFEFAPEHSSAFNELLLRMRASKEWEYVEREVEVWLKRL
7OUA_3_k12
0
-3.2
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5494409
P06276
[PH0][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][CH2][CH3]
CCOP(O)O
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IIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNK...
1XLV_4_k12
0
-3.6
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s65
P35918
[CH0][Branch2][Ring1][Ring1][SH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=OH0][=CH1][CH2][CH0][=CH0][Branch1][N][CH1][=CH1][CH1][CH1][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Ring1][S][=CH1][Ring2][Ring1][S]
CNC(=O)c1ccccc1SC1=CCC2=C(C=CC3C=CC=CN3)NNC2=C1
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YLSIVMDPDELPLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKGDARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQ
4AGC_1_k12
1
-12.6
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2J8F_3_k12
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7P8D_1_k12
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8117
D1D8L6
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4E0T_2_k12
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s48
P25924
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MdDlHdLdPdIdFdCdQqLqRaDaRaDeCeLeIeVeGaGaGdDdVvAsEvRvKvAvRvLvLsLlEvAsGhAhRaLyTeVyNeAyLqTdFhIdPcQvFvTvVvWcAvNvEvGpMsLyThLyVhEhGdPaFdDdElTvLsLcDvSrChWqLaAyIeAyApThDpDdDvTvVsNsQvRvVnSlDvAsAcEvSvRvRvIrFfCyNhVyVqDvAcPlKpAsAgSsFdIdMaPfSdIwIdDdRlSvPvLdMiVdAtVdSdApGsGpTpSdPpVvLvAsRvLvLvRvEvKvLvEvSvLvLdPdQsHlLpGnQlVlAvRvYvAcGvQv...
MDHLPIFCQLRDRDCLIVGGGDVAERKARLLLEAGARLTVNALTFIPQFTVWANEGMLTLVEGPFDETLLDSCWLAIAATDDDTVNQRVSDAAESRRIFCNVVDAPKAASFIMPSIIDRSPLMVAVSAGGTSPVLARLLREKLESLLPQHLGQVARYAGQLRARVKKQFATMGERRRFWEKFFVNDRLAQSLANADEKAVNATTERLFSEPLDHRGEVVLVGAGPGDAGLLTLKGLQQIQQADIVVYDRLVSDDIMNLVRRDADRVFVGKVPQEEINQILLREAQKGKRVVRLKGGDPFIFGRGGEELETLCHAGIPFSV...
6VEB_3_k12
1
-7.8
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