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
64960
Q08210
[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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5YNC_3_k12
0
-3.7
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s714
P05202
[NH0][Branch1][C][H][C@@H1][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][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][Branch1]
C[C@@H]1NC=C(COP(=O)(O)O)C(CN)=C1O
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3PDB_3_k12
1
-8.3
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444205
Q09140
[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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7ZLL_2_k12
0
-4.4
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753
Q6P1E7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7JKL_2_k12
0
-3
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132281891
P19139
[CH0][Branch1][C][ClH0][=CH1][CH0][Branch1][S][CH2][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][CH1][=CH1][NH0][Ring1][Branch1][H][=CH1][CH1][=CH0][Ring2][Ring1][C][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
Clc1cc(CNCCc2ccc[nH]2)ccc1-c1ccccc1
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5OT6_1_k12
1
-8.4
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78607
P34917
[NH0][Branch1][C][H][CH2][CH2][C@H1][Branch1][=Branch2][NH0][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][CH2][Ring1][=N]
C1CCN(C2CCNCC2)CC1
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VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLSMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYL...
5RTO_1_k12
0
-3.6
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679
B9KG20
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKfMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDcMqLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgArGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQmCwAgMlRfPpNlFrTkItKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYfDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7K40_1_k12
0
-2.7
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8117
E5KIB9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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NVEKFEGAELHVHVTGSISAALVPWWIHWLREFQPELVVNVSVTPAASRFLAVRALRHLANGKVWVDSWDDPDVPPEVNSGKSGASECFLVFPATLDTVMRLAQGRADSPALMMLQLTDAPLVIADTFPGSNEIVENNVQTLKLRPNVEFAPRVEVGFNLPGALAAANRMRKEGRS
6JDD_1_k12
0
-2.4
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3776
P35120
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMAAANVGWNNSTFAPMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMAAANVGWNNSTFA
5V70_1_k12
0
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s128
I6Y9J2
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CCOC(=O)[C@@H](O)CC(=O)N(CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
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GFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQC
2GTB_1_k12
1
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753
B2URB8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQLPPEEGGLNGSAMYIDTENTFRPERLREIAQNRGLDPDEVLDNVAYARAFNSNHQMLLVQQAEDMIKELLNTDRPVKLLIVDSLTSHFRSEYIGRGALAERQQKLAKHLADLHRLANLYDIAVFVTNQVHILAHSATLRVYLRKGKGGKRIARLIDAPHLPEGEAVFSITEKGIED
5J4K_2_k12
0
-1.3
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8129
P23553
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][CH3]
CCCCCCCO
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6WCX_1_k12
0
-4.3
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8200
B5XS09
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7A0W_3_k12
0
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444205
O81862
[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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4MNL_1_k12
2
-5.8
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174
P04963
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2CIY_4_k12
0
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s542
P0DJU1
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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3VOB_2_k12
1
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s198
O42652
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NC1NNC2C=CC=CN12
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7HIK_4_k12
2
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5232593
P0AEX9
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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3UR2_1_k12
0
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8172
C0HJX1
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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SSVTLYGVLDAGITYQSNVATPSGSGKSLWSVGAGVDQSRFGLRGSEDLGGGLKAIFTLESGFNIGNGRFNNGGGMFNRQAFVGLSSNYGTVTLGRQYDATQDYLSPLSATGTWGGTYFAHPLNNDRLNTNGDVAVNNTVKFTSANYAGLQFGGTYSFSNNSQFANNRAYSAGASYQFQGLKVGAAYSQANNAGANTTGATDPLQGRSRVYGAGASYAYGPLQGGLLWTQSRLDNLGAPTIRADNYEANVKYNLTPALGLGVAYTYTNAKANGESTHWNQVGVQADYALSKRTDVYAQAVYQRSSKNANASIYNGDLSTP...
8JTO_1_k12
0
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90655273
Q8DR60
[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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1ZO9_2_k12
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s65
P32178
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O[C@H]1[C@H](O)[C@@H](COS(O)(O)O)OC[C@@H]1NS(O)(O)O
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7SCE_3_k12
2
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s59
Q9L9E7
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4E2X_3_k12
1
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4044
P52895
[CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][CH3][CH0][Branch1][C][CH3][=CH1][CH1][=CH1][Ring1][Branch2][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH1][=CH1][Ring2][Ring1][Ring2]
Cc1cccc(Nc2ccccc2C(=O)O)c1C
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SKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPF
4JQA_2_k12
1
-8.9
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311
P06276
[C@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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8GJR_1_k12
0
-3.3
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90655273
P15569
[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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2AIB_1_k12
0
-4.6
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5232593
762306
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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DTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYL...
3FUI_2_k12
0
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13422336
P06737
[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][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Ring2]
CC(=O)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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3CEM_1_k12
1
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s37
Q96JQ0
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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5EGP_2_k12
1
-8.8
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679
Q3YV47
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7G8S_3_k12
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174
Q03133
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2R01_1_k12
0
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s736
P48639
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177
P05164
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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AEAQRSQLTSECEKLMRFLDQEERAAFSRLEDEEMRLEKRLLDNIAALE
7UG2_1_k12
0
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1176
872343
[CH0][=Branch1][C][=OH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][H]
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2XL7_1_k12
0
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s636
P22073
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6E59_1_k12
1
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174
P49953
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6BLW_1_k12
0
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176
P28482
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
3AVI_1_k12
0
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177
Q27082
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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GEIKAIAQEIKAIAKEIKAIAWEIKAIAQGYGEIKAIAQEIKAIAKEIKAIAWEIKAIAQGY
4H7R_3_k12
0
-1.8
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s106
P02945
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NC(=O)N1CC[C@@H](C(=O)NC2=c3ccccc3=CNC2)c2cc(Cl)ccc21
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQSGFRKMAFPSGKVE...
7GI6_2_k12
1
-8.6
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753
P0A2U4
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AADYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSDYSYSVKASILAGLDMIMVP...
6MD6_2_k12
0
-2.8
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71528459
Q9Y253
[CH2][CH2][C@@H1][Branch2][Ring1][C][CH0][Branch1][=C][NH0][Branch1][C][H][C@][Branch1][C][CH3][CH2][CH2][CH2][Ring1][Branch1][=OH0][CH2][CH2][NH0][Ring1][#C][C@@H1][CH2][CH2][NH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][OH0][CH2][CH3][CH2][CH2][CH2][Ring1][N]
CCOC(=O)N1CCC[C@H](N2CCC(C(=O)NC3(C)CCC3)CC2)CC1
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METVEMVAIATVAGLLSLATVTGNILLMLSIKVNRQLQTVNNYFAFSLACADLIIGAFSMNLYTVYIIMGHWALGALACDLALALDYVASNAAVMNLLLISFDRYFSVTRPLSYRAKRTPRRALLMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMATFYLPVTVMCTLYWRIYRETENRATFSLVKEKAALRTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELGYWLCYVNATINPMCYALCNKAFRDTFRLLLLARWDHNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTK...
6ZG4_3_k12
1
-11.1
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44468130
Q8CPT6
[CH0][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][CH3][CH2][NH0][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][C@@H1][Branch1][C][CH3][CH3][=CH1][CH1][=CH0][Branch2][Ring1][P][CH0][=CH1][CH1][=CH0][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][CH3][CH2][NH0][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][...
CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc([C@@H](C)CNS(=O)(=O)C(C)C)cc2)cc1
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ANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGTPVNLAVLKLSEQGVLDKLKNKWWYDKGECGS
4U1Z_2_k12
2
-6.3
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1746
Q08210
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1O5B_2_k12
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3082094
P00367
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CCCCCCCC=CC(=O)SCCNC(C)=O
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1MKA_1_k12
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92824
Q0ZQK6
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5IAB_2_k12
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s114
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2WEZ_1_k12
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s298
P06745
[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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TDDQTRRIYRDAGITVEKLGEHIGARVNGIELRGDLSADRVEAIRLALAINKVLVFTEQHHLDDAGQYAFARLLGEPTLPHPTVRSHGTELLNLEGAANGWHTDVTFVDRIPKASVLRPVTLPSYGGATTWASTVAAYEQLPKPLRSLVDDLWATHTNLYDSGGVSAERRAAYYTEFTSSRYETVHPVVRVHPETGERSLLLGQFVKSFQDLPSAEFASLFQLLQARITKLENTFRWNWRLGDVAIWDNRATQHYGIADFGEQQRELHRVTLAGDVPVDVHGRRSQILLGDASHYSGIETPQRL
4Y0E_2_k12
2
-5.8
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679
Q03111
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5RC0_2_k12
0
-2.4
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s478
Q5R885
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NC1=C2NCN([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
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RKRILITGGAGFVGSHLTDKLMMDGHEVTVVDNFFTGRKRNVEHWIGHENFELINHDVVEPLYIEVDQIYHLASPASPPNYMYNPIKTLKTNTIGTLNMLGLAKRVGARLLLASTSEVYGDPEVHPQSEDYWGHVNPIGPRACYDEGKRVAETMCYAYMKQEGVEVRVARIFNTFGPRMHMNDGRVVSNFILQALQGEPLTVYGSGSQTRAFQYVSDLVNGLVALMNSNVSSPVNLGNPEEHTILEFAQLIKNLVGSGSEIQFLSEAQDDPQKRKPDIKKAKLMLGWEPVVPLEEGLNKAIHYFRKELEYQA
2B69_2_k12
1
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A2RJT9
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2BSL_3_k12
2
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444205
O14649
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3D4L_2_k12
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174
P00968
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
TdVaPaVeAaLeVfTeGpAcAlKdRfLqGnRvSlIlAvEvGlLsHvAvEvGrYhAqVyCeLyHeYdHeRpSpApAvEsAsNvAvLsSqAvTvLsNcAvRvRpPnNnSrAyIdTyVdQyAdDqLqSfNqVdAwTdApPdVpSvShAdPtVhTgLsFlTrRvClAlEvLsVqAvAvCcYcTvHrWpGnRaChDqVeLyVeNlNdAfSaSdFfYdPfTdPaLpLvRpEvAvMvEvTsAvTlArDrLhFlGrSsNlAaIvAsPlYvFsLnIlKvAsFnAlHvRvVqAvGvTdPdAvKvHpRhGdTdNfYhSeIyIeNyMeVaDa...
TVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPVSSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRAVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNS...
1E7W_2_k12
0
-3.4
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12374
P00720
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][OH0][H]
OCCCCCCO
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FTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEID...
7ZD0_4_k12
0
-3.2
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77717490
P84998
[CH3][CH1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][Ring1][#Branch2]
CC1C=CC=C(N)N1
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SYYHHHHHHDYDIPTFQGAMGPPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMD...
5SX8_1_k12
0
-4.3
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155490942
Q6EZC3
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5C1M_3_k12
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14080393
P29847
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)c1[nH]c(=O)[nH]c(=O)c1N2
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5KBW_1_k12
1
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753
P00918
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4ILX_2_k12
0
-3.1
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s686
P06730
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COc1cc(CC2=C(N)NC(N)NC2)c2c(c1OC)O[C@H](C1CC1)CC2
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TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLYEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRK
3FY8_2_k12
1
-8.6
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s60
P15647
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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8BAQ_2_k12
1
-12.5
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174
Q13569
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8BLV_1_k12
0
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284
P21399
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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2B3Y_1_k12
0
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45489525
P14749
[C@@][Branch1][#Branch2][CH2][OH0][CH2][C@@H1][Branch1][C][CH3][OH0][H][Branch1][#Branch2][CH2][OH0][CH2][C@H1][Branch1][C][CH3][OH0][H][Branch1][#Branch2][CH2][OH0][CH2][C@@H1][Branch1][C][CH3][OH0][H][CH2][OH0][CH2][C@@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)COCC(COC[C@@H](C)O)(COC[C@@H](C)O)COC[C@@H](C)O
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4MWI_2_k12
0
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753
P05979
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AGITGTWYNQLGSTFIVTAGADGALTGTYESAAGKAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTAGATEANGWASTLVGHDTFTKVKP
6T2L_1_k12
0
-3.2
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174
Q01063
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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VKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNR...
3SL8_1_k12
0
-2
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8179
P29477
[OH0][Branch1][=Branch1][CH2][CH2][OH0][CH2][CH3][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCC
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AFPVATNGERFPWQELRLPSVVIPLHYDLFVHPNLTSLDFVASEKIEVLVSNATQFIILHSKDLEITNATLQSEEDSRYMKPGKELKVLSYPAHEQIALLVPEKLTPHLKYYVAMDFQAKLGDGFEGFYKSTYRTLGGETRILAVTDFEPTQARMAFPCFDEPLFKANFSIKIRRESRHIALSNMPKVKTIELEGGLLEDHFETTVKMSTYLVAYIVCDFHSLSGFTSSGVKVSIYASPDKRNQTHYALQASLKLLDFYEKYFDIYYPLSKLDLIAIPDFAPGAMENWGLITYRETSLLFDPKTSSASDKLWVTRVIAHE...
7NSK_5_k12
0
-3
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82313
P9WFX5
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4D4U_3_k12
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3776
P42212
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
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5MA5_2_k12
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445184
P35354
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5F19_4_k12
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11464
Q5R9X6
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8TCV_1_k12
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6027
P26514
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1ISX_1_k12
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s223
P9WHT9
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2HKO_1_k12
1
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174
P19412
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4N3V_3_k12
0
-1.9
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753
P0DV45
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2ZDM_1_k12
0
-2.7
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s45
O54288
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OCCN1CCN(CCS(O)(O)O)CC1
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2YDA_3_k12
0
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s163
P29474
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5K3I_1_k12
1
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92209620
P11838
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Cc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
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4KD3_1_k12
1
-7.7
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40011822
P00489
[CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][=CH1][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][H][=CH1][CH1][=CH0][Ring1][#Branch2][NH0][Ring1][P][CH2][CH2][FH0]
CNCc1ccc2c(c1)c1ccccc1n2CCF
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5G4M_1_k12
1
-7.4
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s428
Q4L3L8
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NC1=C2NCN([C@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]4OC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
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APAPFADFAPPVRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKGVEGLVQEYSLSSQEGVALMCLAEALLRIPDTATRDALIRDKIADGNWKSHLRSLFVNAATWGLVVTGKLTSTVNDRSLAAALTRLISRCGEPVIRRGVDMAMRMMGEQFVTGETIREALKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISIKLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLCLDGDLSGWNGMGFVVQ...
6UFP_5_k12
1
-8.5
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s4
O34453
[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][#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
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KGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTLVQCFSRYPDHMKQHDFFKSAMPEGYVQEMTISFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYNSHNVYITADKQKNGIKANFKIRHNIEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSALSKDPNEKRDHMVLLEFVTAAGI
2AWK_1_k12
2
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176
Q8PGV2
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5CVK_2_k12
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176
P22621
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4APM_3_k12
0
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8146
Q5AWB7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCO
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5TJZ_3_k12
0
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62551
Q7VD37
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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2YNM_3_k12
0
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753
Q15561
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6GE3_1_k12
0
-3.4
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s2
P19139
[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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7ZWG_3_k12
0
-4
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s77
Q8ZKF6
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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2P2F_2_k12
1
-9.2
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31272
Q498M4
[CH2][Branch1][Ring2][CH2][CH2][CH3][OH0][CH0][Branch1][C][CH3][=OH0]
CCCCOC(C)=O
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3HJV_2_k12
0
-3
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446996
P97438
[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
QdFlRvAvIcIlEpSdPpEcGnAqGqHpVaGwYdQfYpRpRpNdTpGvSgTdMtRgMgVrSvDvVvLvDvElRaVaSeLlWqDcFqHqCdDdPpSvGsNhVhIdQaPaGdPlNpVdDaSsRqQvYsLvQqAvAvIqDvYvVqSlSvNvGvGaGdTeIyTeIyPdAaGpYgTeWhYeLhGaSdYfGdVdGaGaIcAvGlHvSqGeIrIhQeLhRaSaNrVyNeLyNaIyEaGeReIyHeLyShPcFnFcDaLqKhPaFyQeVyFyVeGhFfDrNhGsDdPlAvSpStGdNaLhEeNnCyHeIyYeGyHqGyVeVyDeFdGh...
QFRAIIESPEGAGHVGYQYRRNTGSTMRMVSDVLDERVSLWDFHCDPSGNVIQPGPNVDSRQYLQAAIDYVSSNGGGTITIPAGYTWYLGSYGVGGIAGHSGIIQLRSNVNLNIEGRIHLSPFFDLKPFQVFVGFDNGDPASSGNLENCHIYGHGVVDFGGYEFGASSQLRNGVAFGRSYNCSVTGITFQNGDVTWAITLGWNGYGSNCYVRKCRFINLVNSSVNANHSTVYVNCPYSGVESCYFSMSSSFARNIACSVQLHQHDTFYRGSTVNGYCRGAYVVMHAAEAAGAGSYAYNMQVENNIAVIYGQFVILGSDVT...
4XOR_2_k12
0
-4.8
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985
P24941
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC(=O)O
GdDdEdTdKdTdVdEpGdNdGdTdIdLdVdKpGdNdVdTdIdIdVdEpGdNdAdDdIdTdVdKpGdDdAdTdTdLdVdEpGdNdQdTdNdTdVdNpGdNdLdSdWdKdVdApGdTdVdDdWdDdVdGpGdDdWdTdEdKdMdApSdMdSdSdIdSdSpGdQdYdTdIdDdGdSpRdIdDdIdGdGdDdEdTdKdTdVdEpGdNdGdTdIdLdVdKpGdNdVdTdIdIdVdEpGdNdAdDdIdTdVdKpGdDdAdTdTdLdVdEpGdNdQdTdNdTdVdNpGpNdLdSdWdKdVdApGdTdVdDdWdDdVdGpGdDdWdTd...
GDETKTVEGNGTILVKGNVTIIVEGNADITVKGDATTLVEGNQTNTVNGNLSWKVAGTVDWDVGGDWTEKMASMSSISSGQYTIDGSRIDIGGDETKTVEGNGTILVKGNVTIIVEGNADITVKGDATTLVEGNQTNTVNGNLSWKVAGTVDWDVGGDWTEKMASMSSISSGQYTIDGSRIDIGGDETKTVEGNGTILVKGNVTIIVEGNADITVKGDATTLVEGNQTNTVNGNLSWKVAGTVDWDVGGDWTEKMASMSSISSGQYTIDGSRIDIG
4JJ2_3_k12
2
-5.7
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s726
Q9Y697
[OH0][=CH0][Branch2][Branch1][#Branch2][NH0][Branch2][Ring2][Ring2][C@@H1][Branch2][Ring1][Branch1][CH0][Branch1][P][NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH0][=CH1][CH1][=CH0][Branch1][=Branch2...
C[C@H](NC(=O)[C@@H](C1=CC=CNC1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1)c1ccccc1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVwQwVkTaCqGpTpTaTiLaNiGwLgWaLaDfDqVwVtYkCfPfRlHcVsIlCpTdSpEpDcMqLaNpPnNdYsEvDvLsLcIvRvKdSdNqHvNsFiLfVtQgAdGpNpVdQtLfRrVqIpGdHwSdMdQqNaCrViLiKiLgKgVtDpTgAgNsPpKsTrPfKaYeKaFfVdRaIdQaPaGlQdTkFfSkVwLqAfCdYaNnGsSgPrSpGdViYgQiCwAgMlRfPnNlFrTwIiKlGdSdFhLdNpGnSsCfGqStVwGtFwNdIdDpYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGV
7KX5_2_k12
1
-9.3
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92209620
O60341
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Cc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
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6XSC_1_k12
1
-7.4
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174
P07342
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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KRINIRLAHPMAPGNNVTVGYEKFKELVAEKSNGRVRIQLFGNCMLGSDRVTMEAAQRGTLEMASSSSPNMANFSKQWMVFDLPYITSPEHQQKLYKAIDDGELGKKLDEIAASIGLKPIMYSEYGYRNFVTTKKPIKTADDLKNLKVRTTDSPIEVAVAAALGMAPTPISWGETYTALQQGTVDGEGNTFSLLNDAKHTEVLKYAIDSAHNYSMHLLMMNKAYYDSLPANVQQILTEAGREALTYQRSITSELEKKAEDAFIEQGITVTRLSPEERAKLVERTRPVWDKFKDDIPAELIKLVQETQQ
8TE9_2_k12
0
-2
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64689
P39051
[C@H1][Branch1][Ring1][OH0][H][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][P]
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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MTQADVLVVGGVGVDHIVRVKSLPLPVVDSMMVPPIVTVVGHTGNGVALGVHALGRASAMADVIGDDAEGRLIQDAYSAAGIPITFVTHISGTRRSVNLVTEEGQRMSLYDPRHPFEFIPDPSLWREGIERSRHVHVSIMNWARYALRDAVAAGRSTSTDLHDWDGVADYHKDFAYGADYVFVSAAALRDESGVVADVFARGRAQFVVVMAGSEGARVWRRSDELPLRISPISIPGRPVVDSNGAGDSFVAAFLCHYLDHGDIFGAARAGAVGGAWACGTLGTHTSFVDVETLERLLARLVPRGSHMTQADVLVVGGVGV...
6WB5_1_k12
2
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s17
J5JH35
[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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ARTDNFKLSSLANGLKVATSNTPGHFSALGLYIDAGSRFEGRNLKGCTHILDRLAFKSTEHVEGRAMAETLELLGGNYQCTSSRENLMYQASVFNQDVGKMLQLMSETVRFPKITEQELQEQKLSAEYEIDEVWMKPELVLPELLHTAAYSGETLGSPLICPRGLIPSISKYYLLDYRNKFYTPENTVAAFVGVPHEKALELTGKYLGDWQSTHPPITKKVAQYTGGESCIPPAPVFGNLPELFHIQIGFEGLPIDHPDIYALATLQTLLGGGGSFSAGGPGKGMYSRLYTHVLNQYYFVENCVAFNHSYSDSGIFGISL...
1HR6_1_k12
0
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753
P01859
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PGLPPGPLENSSAKLVNDEAHPWKPLRPGDIRGPCPGLNTLASHGYLPRNGVATPAQIINAVQEGFNFDNQAAIFATYAAHLVDGNLITDLLSIGRKTRLTGPDPPPPASVGGLNEHGTFEGDASMTRGDAFFGNNHDFNETLFEQLVDYSNRFGGGKYNLTVAGELRFKRIQDSIATNPNFSFVDFRFFTAYGETTFPANLFVDGRRDDGQLDMDAARSFFQFSRMPDDFFRAPSPRSGTGVEVVVQAHPMQPGRNVGKINSYTVDPTSSDFSTPCLMYEKFVNITVKSLYPNPTVQLRKALNTNLDFLFQGVAAGCTQ...
5OY1_2_k12
0
-2.8
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