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
s959
Q91VE3
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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GHMTGAHERTFLAVKPDGVQRRLVGEIVRRFERKGFKLVALKLVQASEELLREHYAELRERPFYGRLVKYMASGPVVAMVWQGLDVVRTSRALIGATNPADAPPGTIRGDFCIEVGKNLIHGSDSVESARREIALWFRADELLCWEDSAGHWLYETGAHERTFLAVKPDGVQRRLVGEIVRRFERKGFKLVALKLVQASEELLREHYAELRERPFYGRLVKYMASGPVVAMVWQGLDVVRTSRALIGATNPADAPPGTIRGDFCIEVGKNLIHGSDSVESARREIALWFRADELLCWEDSAGHWLYE
8QW3_1_k12
1
-8.8
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753
Q8RY59
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3R11_2_k12
0
-3.4
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444205
P38585
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1U30_2_k12
0
-3.3
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444205
Q8BHN3
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5IED_3_k12
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753
P0DOX7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7R6W_2_k12
0
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174
A4WF48
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MVNVAVIGAAGGIGQSLSLLLLRELPFGSTLSLYDVVGAPGVAADLSHIDRAGITVKHAAGKLPPVPRDPALTELAEGVDVFVIVAGVPRKPGMTRDDLFNVNAGIVMDLVLTCASVSPNACFCIVTNPVNSTTPIAAQTLRKIGVYNKNKLLGVSLLDGLRATRFINNARHPLVVPYVPVVGGHSDVTIVPLYSQIPGPLPDESTLKEIRKRVQVAGTEVVKAKAGRGSATLSMAEAGARFTMHVVKALMGLDTPMVYAYVDTDGEHECPFLAMPVVLGKNGIERRLPIGPITTVEKEMLEEAVGVVKKNIAKGETFAR...
7NRZ_2_k12
0
-2.7
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44456599
P14061
[CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][=CH0][Ring1][Branch2][C@@H1][C@@H1][Branch1][Branch1][CH2][CH2][Ring1][=Branch1][C@H1][C@][Branch1][C][CH3][Branch1][Branch1][CH2][CH2][Ring1][=Branch2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][Branch1][CH2][CH0][=CH1][CH1][=CH1][CH0][Branch1][#Branch2][C...
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O
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ARTVVLITGCSSGIGLHLAVRLASDPSQSFKVYATLRDLKTQGRLWEAARALACPPGSLETLQLDVRDSKSVAAARERVTEGRVDVLVCNAGLGLLGPLEALGEDAVASVLDVNVVGTVRMLQAFLPDMKRRGSGRVLVTGSVGGLMGLPFNDVYCASKFALEGLCESLAVLLLPFGVHLSLIECGPVHTAFMEKVLGSPEEVLDRTDIHTFHRFYQYLAHSKQVFREAAQNPEEVAEVFLTALRAPKPTLRYFTTERFLPLLRMRLDDPSGSNYVTAMHREVF
3HB5_2_k12
1
-12.8
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753
Q8JUX6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GAIKSTSEGQTLILTLSNPEFRNALGPEIYAAGIEALNAAENNPEIRSVVITGEGAVFCAGGNLQRLQANRREAPEVQAQSIEGLHNWIDSIRTYPKPVIAAVEGAAAGAGFSLALACDFVVAASNAVFVMSYSTVGLSPDGGGSWSLARSLPRALASELLMGGERISAQRLHDLGLVNKVASAGDALSEALRMAGQLNARAPNALASIKELINEASSNTLSQQLACERDHFVRNLHHSNGGEGIAAFLGKRTPQYR
4JFC_1_k12
0
-3.7
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174
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3WKQ_2_k12
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6503
P0DO67
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8HJF_1_k12
0
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s605
P28482
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3VR8_2_k12
1
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s556
P11275
[OH0][C@@H1][Branch2][Ring1][Ring1][CH2][OH0][CH1][Branch1][N][NH0][Branch1][C][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring2][Ring1][#Branch2][OH0][CH3]
CCCCCCCNC(O)OC[C@@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@H]1O
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7KL0_1_k12
2
-6.6
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8117
O29867
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7E9S_3_k12
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753
P53634
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8AEL_1_k12
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Q8KN28
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SAETDVLIVGAGPAGAMSATLLASLGIRSLMINRWRSTSPGPRSHIINQRTMEILRDIGLEESAKSLAVPKEYMGEHVYATSLAGEEFGRIPAWASHPQAHAEHELASPSRYCDLPQLYFEPMVVSEAALRGADVRFLTEYLGHVEDQDGVTARLLDHVSGAEYEVRAKYIIGADGAHSLVAQNAGLPFEGSINIEFSADDMYWMFRGVAALRMKWICVEEAKKIIHEIIGTDEIPEVGPISTWTINQQYAVRNTSGRVFCMGDAVHRHTPMGGLGLNTSVQDAYNLAWKLALVLKGQAAPTLLDSYDAERSPVAKQIVE...
4CY8_1_k12
1
-12.4
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753
P48736
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3WE5_1_k12
0
-2.5
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753
P07173
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SNAMIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFDGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP
4FW7_2_k12
0
-3.9
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174
758361
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
NdAvSvKcMlSvDvVlKlCvTvSlVvVvLlLlSvVvLvQvQvLlRcVpEdSpSpSdKpLvWnAvQlCsVvQvLlHsNvDcIsLnLvAdKdDdTvTvEsAnFvEvKsMvVvSvLnLvSvVvLvLvSpMpQpGpAsVdDdIvNvKvLvCvEd
NASKMSDVKCTSVVLLSVLQQLRVESSSKLWAQCVQLHNDILLAKDTTEAFEKMVSLLSVLLSMQGAVDINKLCE
6XIP_1_k12
0
-1.9
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447053
P41595
[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
DdEqAvEvAlSvKvFlVlEvEvYlDlRvTvScQlVvVlWlNlEvYlAlEvAlNvWvNcYcNqTqNfIpTdTpEvTsSlKvIvLnLlQvKsNlMvQvIvAlNvHsTlLvKvYsGlTvQvAlRvKvFdDpVlNvQpLhQdNdTvTlIsKsRvIlIsKlKlVsQvDqLsEqRlAsAlLdPdAvQvElLsEsEvYlNsKvIlLlLvDvMlElTvTqYlSqVpAwTwVfCdHdPpNvGgSdCiLdQgLvEpPpDgLlTlNvVcMlAlTdSdRpKdYpEvDsLlLvWsAsWlEvGrWlRlDvKrAqGqRlAvIsLlQvFrYpPqKs...
DEAEASKFVEEYDRTSQVVWNEYAEANWNYNTNITTETSKILLQKNMQIANHTLKYGTQARKFDVNQLQNTTIKRIIKKVQDLERAALPAQELEEYNKILLDMETTYSVATVCHPNGSCLQLEPDLTNVMATSRKYEDLLWAWEGWRDKAGRAILQFYPKYVELINQAARLNGYVDAGDSWRSMYETPSLEQDLERLFQELQPLYLNLHAYVRRALHRHYGAQHINLEGPIPAHLLGNMWAQTWSNIYDLVVPFPSAPSMDTTEAMLKQGWTPRRMFKEADDFFTSLGLLPVPPEFWNKSMLEKPTDGREVVCHASAWDF...
4BZR_2_k12
0
-3.2
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDcMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAqGpNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrShPtSdGdViYgQmCwAtMqRfPnNlFrTwItKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYvDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GEN_1_k12
0
-2
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174
Q3V4T6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
TdLaLqIcNpQdPpQvYnAvWlLlKcEvLlGvLdRdEqEeNaEfGqVwYdNqGlSdWgGhGaRdGaEdVkIdTwTaYaCfPqAqNfNrEdPtIhAhRiVyRrQfAhSdVpAvDsYlEvEvTlVlKvKsAqRqEvAlWlKvIvWqAqDpIpPqAlPlKvRlGlEvIlVlRlQvIlGlDvAlLlRvEvKcIlQqVvLlGlSlLlVlScLgElMfGnKaIaLsVvEvGsVsGvElVsQvEqYlVsDvIlCsDvYvAlVnGvLvSlRvMpIdGaGwPdIfLdPdSdEpRdSpGlHkAtLkIgEkQgWwNaPfVlGeLeVeGeIe...
TLLINQPQYAWLKELGLREENEGVYNGSWGGRGEVITTYCPANNEPIARVRQASVADYEETVKKAREAWKIWADIPAPKRGEIVRQIGDALREKIQVLGSLVSLEMGKILVEGVGEVQEYVDICDYAVGLSRMIGGPILPSERSGHALIEQWNPVGLVGIITAFNFPVVVYGWNNAIAMICGNVCLWKGAPTTSLISVAVTKIIAKVLEDNKLPGAICSLTCGGADIGTAMAKDERVNLLSFTGSTQVGKQVGLMVQERFGRSLLELGGNNAIIAFEDADLSLVVPSALFAAVGTAGQRCTTARRLFIHESIHDEVVNRL...
6O4H_2_k12
0
-2.6
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P29476
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GNPIVVVHGGGAGPISKDRKERVHQGMVRAATVGYGILREGGSAVDAVEGAVVALEDDPEFNAGCGSVLNTNGEVEMDASIMDGKDLSAGAVSAVQCIANPIKLARLVMEKTPHCFLTDQGAAQFAAAMGVPEIPGEKLVTERNKKRLEKEKHETVGAVALDCKGNVAYATSTGGIVNKMVGRVGDSPCLGAGGYADNDIGAVSTTGHGESILKVNLARLTLFHIEQGKTVEEAADLSLGYMKSRVKGLGGLIVVSKTGDWVAKWTSTSMPWAAAKDGKLHFGIDPDDTTITDLPG
4ZM9_3_k12
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446996
P12040
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3WN5_5_k12
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195558
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5281
A7LXU3
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6JY9_1_k12
0
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174
Q925G1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7HH8_1_k12
0
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2129850
P68873
[CH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][OH0][CH2][CH3][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][OH0][CH0][=CH0][Ring1][S][CH0][Branch1][=N][CH2][NH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][S]
CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCC(C)CC3)c12
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5V3X_1_k12
1
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90655273
Q9NZ08
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OS(O)(O)CCN1CCOCC1
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4XUD_2_k12
0
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5232593
B2HL06
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
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3POH_1_k12
0
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445184
P0A9B5
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4LYQ_2_k12
2
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439709
Q02127
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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3HP6_3_k12
2
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174
Q93CC3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8AGA_2_k12
0
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1567
P52045
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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1E4A_1_k12
0
-2.8
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5ONS_1_k12
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7QMR_1_k12
0
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s138
P11309
[CH1][Branch2][Ring2][C][NH0][Branch1][C][H][CH1][CH1][=CH1][CH0][Branch2][Ring1][C][NH0][CH2][C@][Branch1][#Branch2][CH2][NH0][Branch1][Ring1][CH2][CH3][CH2][Ring1][=Branch1][CH2][Ring1][=Branch2][=CH1][NH0][Ring1][#C][H][NH0][Branch1][C][H][CH2][CH0][Branch1][C][FH0][=CH0][Branch2][Ring1][Branch1][CH0][=CH0][NH0][Bra...
CCN1CC2(C1)CN(C1=CNC(NC3NCC(F)=C(C4=C5[C@H](C)CCCCN5NC4)N3)C=C1)C2
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6OQO_1_k12
1
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15906
P15090
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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5KIG_1_k12
0
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439352
P29473
[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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2RAM_1_k12
0
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8182
Q7NDN8
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6HZ0_2_k12
0
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117852957
P03367
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C[C@@H]1CN(S(=O)(=O)c2ccccc2)[C@@H](CCc2c(F)cccc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1
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6B3C_1_k12
1
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753
Q92PX0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6UX6_2_k12
0
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4369116
P29473
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH2][C@H1][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H][NH0][Ring1][=C][H]
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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5VVN_3_k12
1
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CC=C(C)CCC=C(C)C=CC1=C(C)CCCC1(C)C
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7AKW_1_k12
1
-10.2
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s423
P28720
[NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][Ring1][CH2][CH3][SH0][Ring1][#Branch1][Branch1][C][H][CH2][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][CH3][CH2][Ring1][#Branch1]
CCc1ccc(C(=O)NCC2=CNN(C)C2)s1
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5Q27_1_k12
0
-4
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445184
P06213
[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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PGEVCPGMDIRNNLTRLHELENCSVIEGHLQILLMFKTRPEDFRDLSFPKLIMITDYLLLFRVYGLESLKDLFPNLTVIRGSRLFFNYALVIFEMVHLKELGLYNLMNITRGSVRIEKNNELCYLATIDWSRILDSVEDNHIVLNKDDNEECGDICPGTAKGKTNCPATVINGQFVERCWTHSHCQKVCPTICKSHGCTAEGLCCHSECLGNCSQPDDPTKCVACRNFYLDGRCVETCPPPYYHFQDWRCVNFSFCQDLHHKCKNSRRQGCHQYVIHNNKCIPECPSGYTMNSSNLLCTPCLGPCPKVCHLLEGEKTIDS...
2HR7_4_k12
0
-3.4
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s619
P28593
[CH1][Branch2][Ring1][O][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][SH0][H][CH1][Branch1][N][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H][Branch1][P][CH2][CH2][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H][OH0][H]
N[C@H](CCC(O)N[C@@H](CS)C(O)NCC(=O)O)C(=O)O
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1M0U_1_k12
2
-5.9
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s731
O60885
[CH1][=CH0][Branch2][Ring1][Ring2][NH0][Branch1][S][CH0][=Branch1][C][=OH0][OH0][CH2][CH2][CH2][NH0][Branch1][Ring1][CH2][CH3][CH2][CH3][H][CH1][=CH0][Branch2][Ring1][S][CH2][NH0][CH0][=Branch1][C][=OH0][SH0][CH2][CH1][Branch1][P][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring...
CCN(CC)CCCOC(=O)Nc1cccc(CN2NC(c3ccc(OC)c(OC)c3)CSC2=O)c1
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4R1Y_1_k12
1
-8.7
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174
P00690
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EATAGTVTVNAITSDDVINASEAAGTVAVSGTATGGDIAEGDTVTLEINGETYTTTVDANGEWSVDVAGSDLAADTAFDAVVTSSDAAGNTVDTTGSSTHTVDTEATAGTVTVNAITSDDVINASEAAGTVAVSGTATGGDIAEGDTVTLEINGETYTTTVDANGEWSVDVAGSDLAADTAFDAVVTSSDAAGNTVDTTGSSTHTVDTEATAGTVTVNAITSDDVINASEAAGTVAVSGTATGGDIAEGDTVTLEINGETYTTTVDANGEWSVDVAGSDLAADTAFDAVVTSSDAAGNTVDTTGSSTHTVDTEATAGTVT...
4P99_1_k12
0
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s752
Q9BPX1
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448032
Q13526
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3KCE_1_k12
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s121
O14757
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8SIV_1_k12
1
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s16
P07342
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CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)NC1NC(OC)=CC(Cl)N1
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KEQLMDDSFIGLTGGEIFHEMMLRHKVDTVFGYAGGAILPVFDAIYNSDKFKFVLPRHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVITPMADALMDGVPLVVFSGQVPTTAIGTDAFQEADIVGISRSCTKWNVMVKNVAELPRRINEAFEIATTGRPGPVLVDLPKDVTASILRESIPINTTLPSVSEFTSEAIKRAANILNKAKKPIIYAGAGILNNEQGPKLLKELADKANIPVTTTLQGLGAFDQRDPKSLDMLGMHGSAAANTAIQNADCIIALGARFDDRVTGNISKFAPEAKLAASEGRGGILHFEISP...
6DEL_1_k12
2
-6.9
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176
C5D4J5
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2EJL_3_k12
0
-2.9
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174
P11838
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90655273
P36837
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OS(O)(O)CCN1CCOCC1
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1OZ2_1_k12
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s646
O94197
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1P0H_2_k12
1
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1567
P12497
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
PdQdIdTdLpWpKdRfPqLwVfTwIkKaIfGpGnQrLiKfEiAaLgLeDdTaGpAdDqDaTwVeLaEeEdMdNdLdPdGdRaWwKdPwKdMwIdGaGdIdGvGgFiIdKiVwRtQkYdDfQqIgLwImEaItCnGrHrKiAdItGtTiVyLtVyGdPpTdPpVgNgIyIhGyRpNvLgLcTvQvIvGvCdTdLdNdFd
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3KFN_4_k12
0
-2.6
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174
P43652
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5W67_1_k12
0
-2.3
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174
P03300
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
NdIpVdHdNpYqSdEvAlElIvKlVlRcEvAqTlSpNqDdPpWdGhPgSdSpSvLsMlSlEvInAqDaLqTcYvNpVvVvAsFvSvEsInMvSvMsIlWlKvRlLcNpDdHaGeKsNsWvRsHsVnYqKnAsMlTvLsMlElYlLsIcKqTeGhSdEvRvVsSlQvQvCcKlEvNvMvYvAsVlQvTvLlKlDpFgQwYyVqDdRpDvGrKrDtQpGsVnNvVsRnEvKsAsKvQvLsVsAvLcLsRvDdEvDvRnLsRvEvEsRnAvHvAsLnKvTvKsEvKvLvAvQpTdAdTdAd
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1EDU_1_k12
0
-2.2
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753
P42556
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6GD4_4_k12
0
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5288834
G8T6H8
[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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5VML_2_k12
0
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6581
W4KMP1
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C=CC(=O)O
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5NNS_2_k12
0
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867
Q02219
[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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EDFLGCLVKEIPPRLLYAKSSPAYPSVLGQTIRNSRWSSPDNVKPLYIITPTQVSHIQSAVVCGRRHTVRIRVRSGGHDYEGLSYRSLQPETFAVVDLNKMRAVWVDGKARTAWVDSGAQLGELYYAIYKASPTLAFPAGVCPTIGVGGHFAGGGFGMLLRKYGIAAENVIDVKLVDANGKLHDKKSMGDDHFWAVRGGGGESFGIVVAWQVKLLPVPPTVTIFKISKTVSEGAVDIINKWQVVAPQLPADLMIRIIAQGPKATFEAMYLGTCKTLTPLMSSKFPELGMNPSHCNEMSWIQSIPFVHLGHRDALEDDLLN...
4PVH_1_k12
0
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174
P03372
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3UUD_3_k12
0
-2.6
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753
P08709
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
5PB6_2_k12
0
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5288845
P03367
[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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WKASVDPLGVVGSGADVYLYFPVAGNENLISRIIENHEKADIKKIVDRTTAVYGAFFARSKEFRLFGSGSYPYAFTNLIFSRSDGWASTKTHGITYYESEHTDVSIPAPHFSCVIFGSSKRERMSKMLSRLVNPDRPQLPPRFEKECTSEGTSQTVALYIKNGGHFITKLLNFPQLNLPLGAMELYLTARRNEYLYTLSLQLGNAKINFPIQFLISRVLNAHIHVEGDRLIIEDGTISAERLASVISSLYS
3K8G_1_k12
0
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753
P03366
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7LRI_1_k12
0
-3.7
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s55
P01635
[CH2][Branch1][=N][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
OS(O)(O)CCCNC1CCCCC1
RdKqEfKeIeIeIeLeGdScGeWlGqGrFvNlFlLlLlNqIfDdFlKvKrYhDaVyTeLyIeSePlRdNqYkFyTfFqTqPvLcLlPlCvLlClSlGqTlLfSdVrNlVlCgTiEdSgIsRqNvFrLqRaKdKpNvGgYgCgGyNyYyLdQnLwEdCwTqDeVdFdYlEvDqKqYkItNwCtIaDhIpEvNrNdKiVdKiLdFhYgDqYfLyIeIyAeVhGaAwKdTdNdTpFvNpIaNaGcVcDvKpYaAaYqFeVrKdDgInDvDsAsLvKvInRnKqKlFqLlDvIlLlEvKvCvTvLdPpNvIdSdNlEvEnKlKl...
RKEKIIILGSGWGGFNFLLNIDFKKYDVTLISPRNYFTFTPLLPCLCSGTLSVNVCTESIRNFLRKKNGYCGNYLQLECTDVFYEDKYINCIDIENNKVKLFYDYLIIAVGAKTNTFNINGVDKYAYFVKDIDDALKIRKKFLDILEKCTLPNISNEEKKKMLHVAVVGGGPTGVEVTAEFADFINKEVKINYKDIFNFISISIIEGGNNLLPTFTQNISDFTKENFHNLNINVLTNYYVIDVDKHSFHIQSSLNKNEKKKLSYGLLIWASGLAQTTLIQKFLKTIPVQANNAILKVDEKLRVIGIPSNNIYAIGDCKKI...
5JWB_3_k12
2
-6.3
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21156
P00760
[CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][N]
COc1cccc(CN)c1
IdVaGqGfYaTfCcGdAqNlTpVqPqYqQwVkSfLkNdSqGpYhHgFaCeGiGwSgLaIaNfSqQwWkViVkSfAfAqHvCpYdKdSpGrIiQwViRwLgGrEdDfNqIpNvVdVdEpGdNrEiQdFiIfStAfSpKdSkIaVqHpPpSpYqNdSvNvTlLrNdNrDgImMmLmItKtLtKpSdAtAhSdLdNdSsRsVhAdShIfShLaPdTpSdCaAdSaAfGfTfQkCwLkIqSkGfWqGaNfThKdSlSpGdTgSdYtPdDrVgLmKtCiLdKiAkPtIwLhShDpSvSlCvKcSvAlYpPpGpQrIdTdSpNfMk...
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
3RXS_2_k12
2
-5.2
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s198
P61823
[C@@H1][Branch2][Ring1][#Branch2][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][S][NH0][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][Ring1][=Branch2][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)N4CCC[C@H]4C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
KdEqTdAlAqAnKlFcEcRlQqHaMeDdSaSdTqSaAfAdSdSpSdNdYrCvNvQvMsMcKvSvRsNcLcTlKpDpRhCnKpPfVkNgTkFhVfHhEhSdLqAvDlVqQfAcVqCqSvQaKdNfVdAaCfKpNvGgQhTrNqCkYgQkSdYpSfTwMtSwImTkDmCwRgEwTdGpSpSaKgYpPnNnCtAdYtKdTiTdQtAdNtKfHiIwImVfAgCwEdGdNvPvYtVgPgVrHgFtDgAdStVd
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV
6XHD_2_k12
2
-7
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18609349
P0DTC2
[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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LEGAGPGRLHGRLGIKPDGQPGYTRAPSPPTDLSMPQALARGGGFNLYLSDHLELDRTAPDARHASCRQLHYDLSTLPKASVIIVFYNEPFSTLMRSVHSVLNGTPPQILEELILVDDGSTLPYIREDGNQQLVEYLKLLPAKVRLIRNEVRKGIVGARMKGIRASRAPIFAILDSHIEVSPQWLEPLLLRIKEDSRRVVMPQIDGIDAETFKHIAGGIGCKLGFLWKLMEHSYEGHQTARLPPEERQPSPTDFQTSPAMAGGLFAANKAFFFDVGAYDEDFQFWGTENLELSFRLWQCGGVLECAPCSRVYHIFRKGGS...
8UI6_1_k12
2
-5.8
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16750120
P29474
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring1][#Branch1][OH0][H]
O[C@H]1[C@H](O)[C@H]1O
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DDLKLPRQRVDLVAPPFVHVHEQATKQGPKIMEFKLVVQEKKMVIDEKGTTFQAMTFNGSMPGPLMVVHEGDYVEVTLVNPATNTMPHNIDFHSATGALGGGALTLINPGEQVVLRWKATRTGVFVYHCAPGGPMIPWHVVSGMNGAVMVLPRDGLNDGHGHSLRYDRIYYIGEQDLYVPRDEKGNFKSYDSPGEAYSDTEEVMRKLTPTHVVFNGKAGALTGKNALNANVGENVLIVHSQANRDSRPHLIGGHGDYVWETGKFSNAPETGLETWFIRGGSAGAALYKFLQPGIYAYVTHNLIEAANLGATAHFKVEGKW...
7ZCS_1_k12
0
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53301867
Q6J4G7
[CH0][=Branch1][C][=OH0][Branch1][O][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCC(=O)OC[C@H](O)CO
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7O8R_2_k12
0
-3.9
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s714
Q28811
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6CYC_2_k12
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s413
Q6DPI6
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7CTZ_1_k12
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98470
O54781
[CH1][=Branch2][Ring2][C][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH2][CH2][CH0][=Branch2][Ring1][#Branch2][=CH1][CH2][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][Bran...
COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O
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1KB9_2_k12
1
-7.4
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s125
Q96SB4
[CH1][Branch2][Ring1][=N][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH1][Ring1][#Branch1][NH0][Branch1][C][CH3][S@][Branch1][C][CH3][=Branch1][C][=OH0][=OH0][NH0][Branch1][C][H][CH0][=Branch2][Ring1][#Branch2][=CH0][NH0][Branch1][C][H][CH0][=CH0][Branch1][=N][CH1][=CH0][Branch1][C][FH0][CH0][Br...
CN(C1NC=CC=C1CNC1C=CNC(=C2Nc3cc(F)c(Cl)cc3N2)N1)S(C)(=O)=O
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7ZKS_1_k12
1
-9.5
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679
Q818Z9
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDqMqLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgArGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsTrPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMlRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GAZ_1_k12
0
-2.5
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s45
Q92835
[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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SMKVWLDGRLVDEEEAKVTVLSPSLNYGFGVFEGIRAYWNGENLYVFRLRDHMERLLRSAKIIGLDVPYTAEELSKAVVETVRANGFKEDLYIRPVAYISKPQISLDVRGLQASVAIAAIPFGKYLKVEGVRAAVVSWRRVHTSMMPVMAKATGIYLNSIMAAVEARARGYDEAIMLNAEGKVVEGSGENIFIVRRGVLMTPPLEDGILEGITRETVISIAGDLGIPLLEKSITREELYAADEAFFVGTAAEITPIIEIDGRVLQRGPITQKIAETYRRIVLGKEEKYLPWLTPVY
6THQ_1_k12
1
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444791
Q99640
[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][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring2][Ring1][C]
O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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HMKISIIGAGSVRFALQLVGDIAQTEELSREDTHIYMMDVHERRLNASYILARKYVEELNSPVKIVKTSSLDEAIDGADFIINTAYPYDPRYHDSGSQRWDEVTKVGEKHGYYRGIDSQELNMVSTYTYVLSSYPDMKLALEIAEKMKKMAPKAYLMQTANPVFEITQAVRRWTGANIVGFAHGVAGVYEVFEKLDLDPEEVDWQVAGVNHGIWLNRFRYRGEDAYPLLDEWIEKKLPEWEPKNPWDTQMSPAAMDMYKFYGMLPIGDTVRNGSWKYHYNLETKKKWFGKFGGIDNEVERPKFHEQLRRARERLIKLAEE...
7CTM_1_k12
2
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5288606
Q9KEI9
[CH2][NH0][Branch1][C][H][CH2][CH2][CH0][=CH0][Ring1][#Branch1][CH1][=CH0][Branch1][C][IH0][CH1][=CH1][Ring1][#Branch1]
Ic1ccc2c(c1)CNCC2
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AVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL
1N7J_2_k12
1
-7.7
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753
Q06758
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2Q2C_1_k12
0
-2.7
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5232593
P56950
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVY...
3FTS_1_k12
0
-3.4
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174
P02701
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6ZT4_1_k12
0
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8117
Q16611
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8SRY_5_k12
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6503
Q46829
[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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4GPN_2_k12
0
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28557
P29274
[CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][Ring2][Ring1][C]
C1COCCOCCOCCOCCOCCO1
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6R8W_1_k12
0
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753
Q06365
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8EZ2_1_k12
0
-3.4
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s420
Q9Y617
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Branch1]
CC1NC=C(COP(=O)(O)O)C(CN)=C1O
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8A5W_3_k12
2
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