Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
753
Q6NXH2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SMTQDLKTGGEQGYLRIATEEAFATREIIDVYLRMIRDGTADKGMVSLWGFYAQSPSERATQILERLLDLGERRIADMDATGIDKAILALTSPGVQPLHDLDEARTLATRANDTLADACQKYPDRFIGMGTVAPQDPEWSAREIHRGARELGFKGIQINSHTQGRYLDEEFFDPIFRALVEVDQPLYIHPATSPDSMIDPMLEAGLDGAIFGFGVETGMHLLRLITIGIFDKYPSLQIMVGHMGEALPYWLYRLDYMHQAGVRSQRYERMKPLKKTIEGYLKSNVLVTNSGVAWEPAIKFCQQVMGEDRVMYAMDYPYQY...
4QRN_1_k12
0
-2.6
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753
P21401
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DPGCSELIQASSRITTCSTEGVNTKCRLSGTALIRAGSVGAEACLMLKGVKEDQTKFLKIKTVSSELSCREGQSYWTGSFSPKCLSSRRCHLVGECHVNRCLSWRDNETSAEFSFVGESTTMRENKCFEQCGGWGCGCFNVNPSCLFVHTYLQSVRKEALRVFNCIDWVHKLTLEITDFDGSVSTIDLGASSSRFTNWGSVSLSLDAEGISGSNSFSFIESPGKGYAIVDEPFSEIPRQGFLGEIRCNSESSVLSAHESCLRAPNLISYKPMIDQLECTTNLIDPFVVFERGSLPQTRNDKTFAASKGNRGVQAFSKGSV...
4HJ1_3_k12
0
-4.1
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8117
Q9NVS9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6H7Y_4_k12
0
-3.3
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174
Q39547
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7D8E_1_k12
0
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7595
I6YGS0
[NH0][Branch1][P][CH0][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
O=C(Nc1ccccc1)Nc1ccccc1
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5CW2_1_k12
1
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1032
P9WN25
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH2][CH3][OH0][H]
CCC(=O)O
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3HS7_5_k12
0
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s701
P02883
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COC(=O)C[C@@H](C)C1=C(O)C2=C(NN1)NC(N)N[C@@H]2O
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4D8A_2_k12
2
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79025
B9KG20
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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1Q6F_1_k12
2
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174
Q7YS85
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
YdEdEdSdKdPwFaTaCdLpDvGrTpAdTiIgPrFlDvQqVqNcDpDlYaCqDdCdKqDcGrSvDsEnPqGqTaAlAhChPqNnGhSwFhHwCaTpNqTpGlYaKdPiLdYiIdLhSrSvRqVqNlDpGlVdCqDdChClDcGrTsDsEnYdNpSnGpTrVgChEhNrTdCsRd
YEESKPFTCLDGTATIPFDQVNDDYCDCKDGSDEPGTAACPNGSFHCTNTGYKPLYILSSRVNDGVCDCCDGTDEYNSGTVCENTCR
7KB8_1_k12
0
-2.7
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679
O24243
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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APPTLWSRVTKFGSGWGFWVSPTVFITTTHVIPTSAKEFFGEPLTSIAIHRAGEFTLFRFSKKIRPDLTGMILEEGCPEGTVCSVLIKRDSGELLPLAVRMGAIASMRIQGRLVHGQSGMLLTGANAKGMDLGTIPGDCGAPYVYKRANDWVVCGVHAAATKSGNTVVCAVQPTLWSRVTKFGSGWGFWVSPTVFITTTHVIPTSAKEFFGEPLTSIAIHRAGEFTLFRFSKKIRPDLTGMILEEGCPEGTVCSVLIKRDSGELLPLAVRMGAIASMRIQGRLVHGQSGMLLTGANAKGMDLGTIPGDCGAPYVYKRAND...
6T8R_1_k12
0
-2.3
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s5
P06239
[NH0][Branch1][C][H][CH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][#Branch2][=CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][=CH0][Ring2][Ring1][=Branch2][NH0][Branch1][C][H][...
COc1cc(NC2=C(C(N)=O)NC=C(N[C@@H]3CCCC[C@@H]3N)N2)cc(OC)c1
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KPWWEDEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLAEANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVDFLKTPSGIKLTINKLLDMAAQIAEGMAFIEERNYIHRDLRAANILVSDTLSCKIADFGLARLIEDNEYTAREGAKFPIKWTAPEAINYGTFTIKSDVWSFGILLTEIVTHGRIPYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWKERPEDRPTFDYLRSVLEDFFTATE
3AC1_2_k12
1
-7.7
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176
P15121
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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HMPRVLVTGALGQIGTDLSLALRDKFGADSVLVSDVVEPGAKHPLAGLKGVEKLDCLDSNGFEKLVKEFKPTWMYHLPAIMSVRGEAEPDLAMDINVNTTRYALELARKYNIRIFIPSTIAAFGDKCGKTMTKDDTIMNPSTVYGVTKVYTELLGTWYRQKYGVDFRSVRLPGIISAATLPGGGATDYAIHMYHSALLQKKCVCPVLPYESLPMMYMPDTLNSLVKIMEAPLEKLTRTVYNITGFSFSPSELRFSIERCTDRTIEVEYVEGPAQKIANSWPDSLDDSNARNDWGHQVKYDIDMMSEDMLRQIPILHGLPS...
5LC1_4_k12
0
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8117
Q45072
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3JZD_6_k12
0
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53440272
P12915
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6T4C_2_k12
1
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5288845
Q7Y3F3
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4F87_1_k12
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4468930
D3DFG8
[N@@+1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
C[N+](CO)(CO)CO
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5ZKK_3_k12
0
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8117
A4X3Q0
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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2Q6I_2_k12
0
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445395
O06644
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3W7M_2_k12
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753
C0HLV2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7A17_1_k12
0
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s624
Q9WYT0
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7NDW_4_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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8DSM_2_k12
0
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445318
Q99MI1
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][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][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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3GCQ_2_k12
1
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78058
P35436
[CH2][Branch1][#Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOCCOCCOCCOCCO
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2C2N_1_k12
0
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33032
C1ETT1
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Q3YUI6
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OCC(O)CO
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174
O49686
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PCS_1_k12
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753
P08801
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GRGSEDFQYAIDMFKKFIEEAAASMGPEAVKYAKEFLKLLKEYHKNGINNRLLKIALLLLRNQKKIVDKASQDLWRRHPELIAPGGIAFSQRDRALCLRDYGWFLILIVMCLVSGDKGPIEKIGLKCIREMYNSLGVVPAMMESIRCLKEASLSLLDEEDANETAPYFDYIIKAMSLEHHHHHH
8J98_3_k12
0
-3.3
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679
P16928
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7Q2C_1_k12
0
-2.5
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176
P39116
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5AMV_2_k12
0
-2.9
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159055
P68136
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2A1N_2_k12
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447053
P04578
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1GC1_2_k12
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176
P15888
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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7UWT_3_k12
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2J9C_1_k12
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5288834
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3D4Y_1_k12
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s616
Q01109
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6CZ3_2_k12
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s503
P29476
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7AXD_2_k12
1
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174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7KO0_1_k12
0
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447053
Q3YY33
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5VK2_2_k12
0
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8117
Q5UQ83
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4OB7_1_k12
0
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s621
P68983
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2EUH_1_k12
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s88
792902
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s590
P08039
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6HRN_2_k12
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3776
P84751
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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EVQLQQSGTVLARPGASVKMSCKASGYTFTSYWMHWIKQRPGQGLEWIGAIYPGDSDTKYNQKFKGKAKLTAVTSTSTAYMELSSLTNEDSAVYYCTRRNTLTGDYFDYWGQGTTLTVSSAKTTPPSVYPLAPGSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRDGDIVLTQSPASLAVSLGQRATISCRASESVDDYGISFMNWFQQKPGQPPKLLIYTASSQGSGVPARFSGSGSGTDFSLNIHPMEEDDTAMYFCQQSKEVPYTFGG...
5NUZ_4_k12
0
-2.7
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s17
Q6J8F6
[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
DdQdIdCdIdGdYdHdAfNdNdSfTlEdQaVqDdTdIdMvEdKgNrVfTgVfTrHdAwQdDfIqLaEdKeTdHfNpGqKfLdCaDaLaDvGvVfKaPeLaIeLqRqDlCeSdVpAqGcWlLqLlGaNqPqMvCsDvEvFrIdNqVdPaEfWhSfYaIyVeEdKaApNhPrVpNrDhLqClYfPaGaDeFeNpDpYpEvEvLvKqHvLvLcSqRfIaNgHgFwEgKkIdQfIfIaPaKlSvSpWpSpSqHwEdAfSpLvGqVfSdSpAsCrPdYhQpGnKhStSdFdFrRpNfVwVtWfLtIfKhKdNpSqTfYqPdTkId...
DQICIGYHANNSTEQVDTIMEKNVTVTHAQDILEKTHNGKLCDLDGVKPLILRDCSVAGWLLGNPMCDEFINVPEWSYIVEKANPVNDLCYPGDFNDYEELKHLLSRINHFEKIQIIPKSSWSSHEASLGVSSACPYQGKSSFFRNVVWLIKKNSTYPTIKRSYNNTNQEDLLVLWGIHHPNDAAEQTKLYQNPTTYISVGTSTLNQRLVPRIATRSKVNGQSGRMEFFWTILKPNDAINFESNGNFIAPEYAYKIVKKGDSTIMKSELEYGNCNTKCQTPMGAINSSMPFHNIHPLTIGECPKYVKSNRLVLATGLRNS...
4BGY_2_k12
0
-4.8
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753
B9W4V6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GLPPGPLENSSAKLVNDEAHPWKPLRPGDIRGPCPGLNTLASHGYLPRNGVATPAQIINAVQEGFNFDNQAAIFLTYAAHLVDGNLITDLLSIGRKTRLTGPDPPPPASVGGLNEHGTFEGDASMTRGDAFFGNNHDFNETLFEQLVDYSNRFGGGKYNLTVAGELRFKRIQDSIATNPNFSFVDFRFFTAYGETTFPANLFVDGRRDDGQLDMDAARSFFQFSRMPDDFFRAPSPRSGTGVEVVVQAHPMQPGRNVGKINSYTVDPTSSDFSTPCLMYEKFVNITVKSLYPNPTVQLRKALNTNLDFLFQGVAAGCTQV...
7PN9_2_k12
0
-3.4
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s343
P18031
[CH0][Branch1][N][OH0][CH0][Branch1][#Branch1][NH0][Branch1][C][H][CH2][CH3][=OH0][=CH1][CH1][=CH0][Branch1][N][CH0][=CH1][SH0][NH0][Branch1][C][H][NH0][Ring1][=Branch1][H][CH1][=CH1][Ring2][Ring1][Ring2]
CCNC(=O)Oc1ccc(C2=CSNN2)cc1
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7GS7_1_k12
2
-6.7
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s372
P12758
[C@H1][Branch2][Ring2][=N][CH0][Branch2][Ring2][Branch2][NH0][CH2][CH2][NH0][Branch2][Ring1][N][CH2][CH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][CH2][NH0][Branch1][C][H][CH0][Ring1][=Branch1][=OH0][=OH0][CH2][CH2][Ring2][Ring1][=Branch1][=OH0][C@@H1][Branch1][Rin...
NC1=C2NCN([C@@H]3O[C@@H](C(=O)N4CCN(CC(=O)Nc5cccc6c5CNC6=O)CC4)[C@@H](O)[C@H]3O)C2NCN1
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6VKQ_1_k12
1
-12
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101600275
Q8CM25
[C@H1][Branch2][Ring1][N][CH2][OH0][C@H1][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][Branch2][Ring1][Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][...
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
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5GTH_7_k12
2
-6.3
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CC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3C=C[C@@]21CC
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2AMB_3_k12
1
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2804072
P10826
[ClH0][CH0][=CH0][Branch1][#Branch2][CH2][S@@][Branch1][C][CH3][=Branch1][C][=OH0][=OH0][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][N]
CS(=O)(=O)Cc1c(Cl)cccc1Cl
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5QTA_1_k12
2
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6MYZ_1_k12
0
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5288236
Q70LM4
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][C@@][Branch1][P][C@H1][Branch1][N][C@][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H][OH0][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][C@][Ring2][Ring1][Ring2][Branch1][Ring1][OH0][H][C@H1][Branch1][#C][CH2][SH0][CH0][=CH1][CH1][=CH1][CH0][Branch1][Ring1][CH1][=OH0...
C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@](O)(NC1=O)[C@H](CSc1cccc(C=O)c1)CCO2
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MNLTELKNTPVSELITLGENMGLENLARMRKQDIIFAILKQHAKSGEDIFGDGVLEILQDGFGFLRSADSSYLAGPDDIYVSPSQIRRFNLRTGDTISGKIRPPKEGERYFALLKVNEVNFDKPENNKILFENLTPLHANSRLRMGSTEDLTARVLDLASPIGRGQRGLIVAPPKAGKTMLLQNIAQSIAYNHPDCVLMVLLIDERPEEVTEMQRLVKGEVVASTFDEPASRHVQVAEMVIEKAKRLVEHKKDVIILLDSITRLARAYNTVVPAVLTGGVDANALHRPKRFFGAARNVEEGGSLTIIATALIDTGSKMDE...
1XPU_1_k12
1
-8.4
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753
P30379
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6VQY_1_k12
0
-3.9
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8194
Q6J4G7
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC=O
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6LQ3_2_k12
2
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s977
P27338
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)[C@@H]1NC(=O)NC(=O)[C@H]1N2
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2XFU_2_k12
1
-13.6
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753
P30656
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5O6H_2_k12
0
-4.3
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8117
P0DTC1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3S20_2_k12
0
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311
P83513
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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6KKA_3_k12
2
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10442
G9FRD7
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCCO
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6BUQ_1_k12
0
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702
Q28943
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CCO
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4D3L_6_k12
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445184
P12821
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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3NXQ_1_k12
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s30
P0DTD1
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8S8W_1_k12
1
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s357
P50120
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5L4U_1_k12
2
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753
321467
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5AFN_4_k12
0
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444205
O59952
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7APP_2_k12
0
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370
Q9M8Y0
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O=C(O)c1cc(O)c(O)c(O)c1
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7K4O_4_k12
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s2
P40337
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OCCN1CCN(CCS(O)(O)O)CC1
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6HAY_2_k12
0
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445395
P11195
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NPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFRDVESRSIINSFGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDEFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSG...
6E0B_4_k12
1
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174
P02945
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3SVD_1_k12
0
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444205
P08039
[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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TELVQNSSIGEICDSPHQILDGENCTLIDALLGDPQCDGFQNKKWDLFVERSKAYSNCYPYDVPDYASLRSLVASSGTLEFNNESFNWNGVTQNGTSSACIRRSNNSFFSRLNWLTHLNFKYPALNVTMPNNEQFDKLYIWGVHHPVTDKDQIFLYAQPSGRITVSTKRSQQAVIPNIGFRPRIRNIPSRISIYWTIVKPGDILLINSTGNLIAPRGYFKIRSGKSSIMRSDAPIGKCKSECITPNGSIPNDKPFQNVNRITYGACPRY
6XPR_1_k12
2
-5.2
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90655273
P38502
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7KOL_2_k12
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92223519
P43951
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2QCH_2_k12
1
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6503
P01724
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1YFU_1_k12
0
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679
P54635
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5RX5_1_k12
0
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s537
P29274
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5L54_1_k12
1
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176
Q9FWR5
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6SC4_1_k12
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877475
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7NY6_1_k12
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Q9Y251
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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8E07_3_k12
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s392
P29473
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6SK3_2_k12
1
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444205
Q9RHG4
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1ZHS_2_k12
0
-4.1
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446996
P0DTD1
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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3RTI_2_k12
2
-5.4
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s557
P03369
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8P44_1_k12
1
-10
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8117
P06276
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6W9G_4_k12
0
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444205
Q14108
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5UPH_4_k12
0
-4.9
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174
Q29U70
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5CH7_1_k12
0
-2.8
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444205
P53355
[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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DTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDNHNGKLCKLNGIAPLQLGKCNVAGWLLGNPECDLLLTANSWSYIIETSNSENGTCYPGEFIDYEELREQLSSVSSFERFEIFPKASSWPNHETTKGVTAACSYFGASSFYRNLLWITKKGTSYPKLSKSYTNNKGKEVLVLWGVHHPPTTSEQQTLYQNTDAYVSVGSSKYNRRFTPEIAARPKVRGQAGRMNYYWTLLDQGDTITFEATGNLIAPWYAFALNKGSDSGIITSDAPVHNCDTKCQTPHGAINSTLPFQNVHPITIGECPKYVKSTKLRMATGLRN...
3HTP_1_k12
0
-3.6
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5414
P19491
[CH2][Branch1][O][CH2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCCCCCCCOCCOCCOCCOCCO
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4FQE_1_k12
0
-3.7
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174
P18031
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GMLKNDQLDQWDRDNFFHPSTHLAQHARGESANRVIKTASGVFIEDRDGTKLLDAFAGLYCVNVGYGRQEIAEAIADQARELAYYHSYVGHGTEASITLAKMILDRAPKNMSKVYFGLGGSDANETNVKLIWYYNNILGRPEKKKIISRWRGYHGSGLVTGSLTGLELFHKKFDLPVEQVIHTEAPYYFRREDLNQTEEQFVAHCVAELEALIEREGADTIAAFIGEPILGTGGIVPPPAGYWEAIQTVLNKHDILLVADEVVTGFGRLGTMFGSDHYGLEPDIITIAKGLTSAYAPLSGSIVSDKVWKVLEQGTDENGP...
3FCR_1_k12
0
-2.8
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753
P05803
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LSKAELTADLIWLSANRTGEESAEELNYSGCDLSGLSLVGLNLSSVNFSGAVLDDTDLRMSDLSQAVLENCSFKNSILNECNFCYANLSNCIIRALFENSNFSNSNLKNASFKGSSYIQYPPILNEADLTGAIIIPGMVLSGAILGDVKELFSEKSNTINLGGCYIDLSDIQENILSVLDNYTKSNKSILLTMNTSDDKYNHDKVRAAEELIKKISLDELAAFRPYVKMSLADSFSIHPYLNNANIQQWLEPICDDFFDTIMSWFNNSIMMYMENGSLLQAGMYFERHPGAMVSYNSSFIQIVMNGSRRDGMQERFRELY...
3NAW_1_k12
0
-3
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446875
P11086
[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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LVANINGGFESTPAGVVTDLAEGVEGWDLNVGSSVTNPPVFEVLETSDAPEGNKVLAVTVNGVGNNPFNIQATALPVNVRPGVTYTYTIRARAEQDGAVVSFTVGNQSLDEYGRLHHQQITTEWQPFTFEFTVSDQETVIRAPIHFGYAANVGNTIYIDGLAIVD
2Y6K_1_k12
0
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11987810
Q9IAC6
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s461
P11609
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2WC3_1_k12
1
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4XCZ_1_k12
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14389509
P68136
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9GSS_2_k12
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12000813
Q9WCE1
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3HTP_3_k12
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P0CK63
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4B5X_1_k12
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10614514
P13578
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2QPU_3_k12
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