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
s501
P26840
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7UUN_2_k12
2
-5.6
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s569
P40291
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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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HKIRVGDALLGRLIDGIGRPMESNIVAPYLPFERSLYAEPPRQVIDQPFILGVRAIDGLLTCGIGQRIGIFAGSGVGKSTLLGMICNGASADIIVLALIGERGREVNEFLALLPQSTLSKCVLVVTTSDRPALERMKAAFTATTIAEYFRDQGKNVLLMMDSVTRYARAARDVGLASGEPDVRGGFPPSVFSSLPKLLERAGPAPKGSITAIYTVLLESDNVNDPIGDEVRSILDGHIVLTRELAEENHFPAIDIGLSASRVMHNVVTSEHLRAAAECKKLIATYKNPELLIRIGEYMGQDPEADKAIKNRKLIQNFIQQ...
2OBM_1_k12
2
-6.9
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753
Q9UIF8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6JKT_1_k12
0
-3
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5AOK_1_k12
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78225655
Q92974
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CC1(C)NC(N)NC(N)N1c1ccc(Cl)cc1
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3IRM_1_k12
1
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679
B9W4V6
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7H3W_2_k12
0
-1.7
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445184
P07550
[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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4DWC_1_k12
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971
P9WGV3
[CH0][=Branch1][C][=OH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
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1PZF_1_k12
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444205
P45452
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5AMC_4_k12
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92209481
Q3YY33
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6CDZ_1_k12
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16122555
P60475
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O=P(O)(O)C(O)(Cc1cccc(-c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)c1)P(=O)(O)O
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2E9C_1_k12
1
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174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3HAX_2_k12
0
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s175
P55201
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CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)CC3=CN(c4ccccc4)NC3)ccc21
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6WMO_5_k12
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660319
P15121
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5FZ9_4_k12
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8117
P14941
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8FKB_1_k12
0
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174
Q838S2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8AZZ_2_k12
0
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145714266
O32466
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COc1cccc(Oc2ccc3c(CC(=O)O)coc3c2)c1
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6PVY_3_k12
1
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s639
O60885
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O=CCCC(=O)NNCc1ccccc1C(=O)O
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GPLGSDYIIKEKTVLLQKKDSEGFGFVLRGAKEFTPTPAFPALQYLESVDEGGVAWRAGLRMGDFLIEVNGQNVVKVGHRQVVNMIRQGGNTLMVKVVMVTRTRL
6YWZ_1_k12
2
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69091597
P11172
[CH3][NH0][CH0][=CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][#Branch2][CH2][CH2][CH2][CH2][CH0][Branch1][C][CH3][=OH0][CH0][Ring1][#C][=OH0][NH0][Branch1][C][H][CH2][Ring2][Ring1][Ring2]
CC(=O)CCCCn1c(=O)c2c(n(C)c1=O)NCN2C
AdSfSaGfYfRfSqVeVfYeFaVeNlWvAcIcYpGpRlNvHdNaPlQvDpLdPpVlElRlLgTqHeVyLeYyAdFaAwNaVaRaPlEqTqGlEaVtYgMrTdDdScWcAqDwIfEnKpHdYdPpGvDdSdWpSvDdTdGaNfNaVgYdGhCrIlKvQsLnYlLvLsKcKvQvNrRqNsLyKfVyLaLhSeIyGaGdWvTvYrSqPvNsFqAvPsAqAlSlTdDpArGsRlKlNnFnAlKvTnArVvKlLcLcQlDaLrGvFgDlGaLyDeIyDeWhEpYaPqEqNaDqQsQsAqNvDsFvVlLvLsLlKvEsVnRlTvAs...
ASSGYRSVVYFVNWAIYGRNHNPQDLPVERLTHVLYAFANVRPETGEVYMTDSWADIEKHYPGDSWSDTGNNVYGCIKQLYLLKKQNRNLKVLLSIGGWTYSPNFAPAASTDAGRKNFAKTAVKLLQDLGFDGLDIDWEYPENDQQANDFVLLLKEVRTALDSYSAANAGGQHFLLTVASPAGPDKIKVLHLKDMDQQLDFWNLMAYDYAGSFSSLSGHQANVYNDTSNPLSTPFNTQTALDLYRAGGVPANKIVLGMPLYGRSFANTDGPGKPYNGVGQGSWENGVWDYKALPQAGATEHVLPDIMASYSYDATNKFLI...
2A3C_1_k12
2
-6.8
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174
P0DOX5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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KAVIGVVTISYEDISGKAIIDYLKDVIITPFEVEYRVIPDERDLIEKTLIELADEKGCSLILTTGGTGPAPRDVTPEATEAVCEKMLPGFGELMRQVSLKQVPTAILSRQTAGIRGSCLIVNLPGKPQSIKVCLDAVMPAIPYCIDLIGGAYIDTDPNKVKAFRPK
3MCJ_1_k12
0
-2.7
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174
P12497
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIQTKNFRVYYRDSRDPVWKGPAKLLEKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGGVIESMNKELKKIIGQVRDQAEHLKTA...
8A1Q_1_k12
0
-2.5
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155818555
Q00441
[OH0][=CH0][Branch2][Ring2][O][NH0][Branch1][C][H][C@@H1][Branch1][#Branch1][CH2][C@H1][Branch1][C][CH3][CH3][CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][C@@H1][Branch1][#C][CH2][C@H1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][CH2][OH0][H][=OH0][OH0][C@@H1][Branch1][#Branch2][CH2][CH...
CC(C)C[C@H](NC(=O)O[C@@H](Cc1ccccc1)C1CCC(F)(F)CC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
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RKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
7M01_1_k12
1
-8.1
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s258
Q8IXJ6
[OH0][=CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][NH0][Branch1][C][H][NH0][Ring1][Branch2][H][CH2][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1]
CC1=C(NC(=O)Cc2cccc(Cl)c2)NNC=C1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDcMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAaGpNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrShPtSdGdViYgQmCwAtMqRfPnNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GEM_2_k12
2
-6.6
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174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdMaNdPdPdPdPpEdTqSdNdPpNpKdPdKfRdQdTwNqQlLlQvYcLcLqRpVpVlLlKvTvLlWcKpHdQpFlAqWvPvFqQqQdPwVdDgAcVvKvLvNvLpPpDcYlYcKvIfIqKvTpPtMaDgMsGvTsIlKnKsRnLsEvNnNrYvYdWpNdAsQvEvCsIvQvDrFlNvTsMnFlTvNsCqYpIrYvNdKdPpGpDpDpInVnLvMsAsEvAvLsEvKvLsFnLvQvKsIvNvEvLrPdTpEtEd
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4PS5_2_k12
0
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753
P14779
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7E46_2_k12
0
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s18
P0AEU0
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OC1=C2NC=CC=C2CC=C1Cc1ccccc1F
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3JSF_1_k12
1
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s138
P24324
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2P2V_2_k12
1
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s748
Q58104
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3WV9_1_k12
1
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444205
P16871
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3UP1_4_k12
0
-3
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22288759
P11838
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Nc1[nH]cc2ccccc12
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5SAL_1_k12
2
-5.6
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176
O05581
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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GRSLELGAADIQDLESFEAGRGALPARAYLQSDAPRLSLNGEWQFRLSPGSRVAPDDGWQLGEALNGFESLPVPSSWPMHGHGAPAYTNVQFPFAVEPPHVPEANPIGDHLVVFEAGPEFFPHALLRFDGIESAGTVWLNGVELGTTRGSRLAHEFDVSGILEQGENTLAVRVAQFSAASYVEDQDMWWLPGIFRDVTLQARPAAGIDDVFVHAGYDHITGEGILKVEASRGGQAIDAVVRVPELALELAAGTEVRVPAVEPWSAEVPKLYEAAVSAAGESVALQIGFRSIAIEDAQFKVNGRRILLRGVNRHEHHPRLG...
6SED_1_k12
0
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s920
Q8DIF8
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3WU2_5_k12
1
-9.7
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174
P11609
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MTALLIRNVRTGADDALDILIEGDRIARTGPSLDAPPGCAIEEGAGAIALPGLVEGHTHLDKTHWGMPWYRNAVGDRIENERHYRATSGHDAGAASLALARAFLAAGTTRIRTHVDVDTDAGLRHLHRVLDTRETLRGQVEIQIVAFPQSGVLKRPGTDALLADALAAGADLLGGLDPCAIEGDPVKAVDVLFGIAERYGRGLDLHLHERGSMGAYSLDLILQRTAALGMQHKVTISHAFCLGDLAERERDALLARMAELGVAVVTTAPAAVPVPSVLACRAAGVTVIGGNDGVRDTWTPYGSPDMLERAMLIAMRNDFR...
6NBO_1_k12
0
-3.4
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7752
Q7BQ98
[NH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][OH0][CH2][CH3][Branch1][C][CH3][H]
CCOC(=O)NC
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TPDCVTGKVEYTKYNDDDTFTVKVGDKELFTNRWNLQSLLLSAQITGMTVTIKTNACHNGGGFSEVIFR
1QNU_4_k12
0
-3.2
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,1,1,0,0,0,0]
s809
P23526
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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4PGF_2_k12
1
-9.1
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s1122
P04062
[NH0][Branch2][Ring1][=Branch2][CH0][=Branch1][C][=OH0][CH2][CH0][=CH0][CH0][=Branch1][=Branch2][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2][Branch1][S][CH2][CH0][=CH1][CH0][Branch1][C][FH0][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][Branch2][CH0][=CH1][CH1][=CH0][Branch1][N][C...
O=C(CC1=c2ccccc2=CNC1)N(Cc1cc(F)cc(Cl)c1)c1ccc(C2=CNCN2)cc1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
7TEL_1_k12
1
-9.4
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s282
P00557
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][Branch2][=OH0][NH0][Branch1][C][H][CH1][=CH0][Ring1][Branch2][CH2][NH0][CH2][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][Ring1][#Branch2]
O=C1NCNc2c(CN3C[C@H](CO)[C@@H](O)C3)c[nH]c21
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NGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYSEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPL
1RSZ_1_k12
1
-8.3
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s17
Q08881
[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
EdFdMfLaLfPfNeIeLeLeTaGeTfPpGqVlGqKqTvTvLlGqKvEvLlAcSvKvSpGvLfKaYeIdNeVlGvDvLvAcRvEvEvQvLqYfDdGdYaDdEdEvYlDgCgPtIhLgDnElDvRvVsVqDvEvLcDvNvQvMlRvEsGyGrVyIyVyDyYdHhGaCdDqFsFhPdEqRvWsFhHpIaVyFeVyLeRaTeDdTlNvVqLsYlEvRrLvEvTvRvGvYdNdEdKvKnLsTvDvNrIsQvCcErIvFvQvVvLrYvEvErAvTvAvSrYyKpEpEvIrVyHyQyLaPySrNrKdPpEvEsLsEvNvNvVsDvQv...
EFMLLPNILLTGTPGVGKTTLGKELASKSGLKYINVGDLAREEQLYDGYDEEYDCPILDEDRVVDELDNQMREGGVIVDYHGCDFFPERWFHIVFVLRTDTNVLYERLETRGYNEKKLTDNIQCEIFQVLYEEATASYKEEIVHQLPSNKPEELENNVDQILKWIEQWIKDHNS
3IIM_1_k12
0
-4.7
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s399
P00431
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NC1=C2CC=CC=C2NCN1
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4NVD_1_k12
2
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12256034
Q9HEZ1
[CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH2][CH2][OH0][Ring1][Branch2]
O[C@@H]1CCCOC1
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5OUC_1_k12
0
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12374
P04045
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][OH0][H]
OCCCCCCO
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4H6B_1_k12
0
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s151
P51643
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1DAJ_1_k12
1
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s404
P04850
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CC(O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)C[C@@H]1O
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1Z50_2_k12
2
-6.7
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s567
P01008
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CO[C@@H]1O[C@H](COS(O)(O)O)[C@@H](O)[C@H](OC)[C@H]1OS(O)(O)O
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2B5T_4_k12
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174
Q9HC38
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3ZI1_1_k12
0
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s17
Q8CM25
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OCCN1CCN(CCS(O)(O)O)CC1
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8A2C_2_k12
2
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5PT4_1_k12
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8CCJ_3_k12
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P04746
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6GB4_1_k12
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s646
P00880
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COc1cc(NC2N=C(N(C)C3=CCC4=C(C)NNC4=C3)C=CN2)cc(OC)c1OC
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HCERLPYDASKWEFPRDRLNLGKPLGRGQVIEADAFGIDKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYKDLYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANA
3CJG_1_k12
1
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s12
Q06486
[CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Ring1][=C][NH0][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
CNC1=CC(N2CCCCC2)NC(N)N1
AdSaRfLeYkTeLfVeLwVaLdQaPpQfRkViLkLwGwMaKfKcRdGdFpGlAhGqRfWiNgGgFwGmGtKgVdQdEpGpEdTdIsEvDrGrAvRqRvErLcQcEqEaSwGvLkTgVdDdAdLkHdKfVaGeQwIeVwFeEaFeVpGpEdPdEhLiMyDiVyHtVyFiCyTdDhSdIiQdGdTgPtVpEgSdDnEtMtRdPmCdWmFdQtLpDvQdIdPpFcKvDrMhWqPvDcDcSvYvWcFvPvLcLvLvQvKsKfKhFkHyGkYyFfKyFdQhGpQrDhTdItLdDdYmTdLmRdEtVdDpTpVd
ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
6JVR_1_k12
1
-7.6
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4369116
Q04778
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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7TSM_2_k12
1
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174
P29476
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6AY4_1_k12
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174
P24605
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7LH8_2_k12
0
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1358501
Q8CRA9
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COC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc2c1CCCCCC2
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8TV7_2_k12
1
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64960
P17117
[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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8T6F_2_k12
2
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8117
P29274
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7BNK_1_k12
0
-3
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2FA1_1_k12
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7203539
P01901
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3W5R_1_k12
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174
A0A0S1X9S7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6ST4_1_k12
0
-2.5
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8117
Q13523
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7Q4A_4_k12
0
-2.8
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64960
P29373
[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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3W7W_2_k12
2
-6.4
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3239748
P95468
[CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][NH0][Ring1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][ClH0]
NC(=O)c1cccn1Cc1ccccc1Cl
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PVEEYLVHALQGSVSSGQAHSLASLAKTWSDNEGVLLTEKLKPVDYEYREEVHWMTHQPRVGRGSFGEVHRMKDKQTGFQCAVKKVRLEVFRVEELVACAGLSSPRIVPLYGAVREGPWVNIFMELLEGGSLGQLIKQMGCLPEDRALYYLGQALEGLEYLHTRRILHGDVKADNVLLSSDGSRAALCDFGHALCLQPSLLTGDYIPGTETHMAPEVVMGKPCDAKVDIWSSCCMMLHMLNGCHPWTQYFRGPLCLKIASEPPPIREIPPSCAPLTAQAIQEGLRKEPVHRASAMELRRKVGKALQEVGGLKSPWKGEYK...
5T8Q_1_k12
2
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753
412086
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2P7L_1_k12
0
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5288834
P0AD64
[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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SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMGDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR
1TDG_3_k12
0
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s1020
Q9I4V0
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2Z6J_2_k12
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753
Q58PK7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4ICY_2_k12
0
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3776
P70206
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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2OKC_1_k12
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3776
O14757
[CH3][C@H1][Branch1][C][CH3][OH0][H]
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4FT3_1_k12
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446996
P01861
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5HVW_6_k12
0
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6B4A_1_k12
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P44859
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3HYF_2_k12
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s709
P11838
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6K0R_3_k12
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444279
P02699
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3C9L_3_k12
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Q9RDT3
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3DGE_1_k12
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445184
P03437
[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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1HGI_2_k12
0
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PXG_2_k12
0
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753
Q49729
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4CFL_1_k12
0
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s729
P9WGR1
[C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][CH2][CH2][NH0][Branch1][=N][CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][NH0][Ring1][#Branch1][H][CH2][CH2][Ring2][Ring1][Ring1]
CC(=O)NC1CCN(C2NC=CCN2)CC1
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5OIN_2_k12
2
-6.5
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446996
Q5R9P5
[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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2IHZ_1_k12
2
-5.6
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s928
Q15399
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AMKKDSKAPCVEVFDERDGCKAAGTQKASGDDGFCVKVSMKAIGFNAAEAASVTKNYGIKRFGAMLDAFSKVITSADGKAAYVGGADLQALKKFVSEGNKRMDSVNAIVSNASCIVSDSVSGMVCENPSLIAPNGGVYTNRKMAACLRDAEIILRYVSYSLLSGDSSVLEDRCLNGLKETYASLGVPAAGNARTISIMKATVIGFITNNSQQKKLSTPAGDCSALASEVGGYFDKVSSALAAMKKDSKAPCVEVFDERDGCKAAGTQKASGDDGFCVKVSMKAIKMNAAEATSVTKNYNTKLL
8EL3_1_k12
1
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6255
P33517
[OH0][Branch2][Ring1][Branch2][C@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][OH0][C@@H1][Ring1][N][CH2][OH0][H][C@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][=N][OH0][H]
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
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LEIIGRPQPGGTGFQPSASPVATQIHWLDGFILVIIAAITIFVTLLILYAVWRFHEKRNKVPARFTHNSPLEIAWTIVPIVILVAIGAFSLPVLFNQQEIPEADVTVKVTGYQWYWGYEYPDEEISFESYMIGSPATGGDNRMSPEVEQQLIEAGYSRDEFLLATDTAMVVPVNKTVVVQVTGADVIHSWTVPAFGVKQDAVPGRLAQLWFRAEREGIFFGQCSELCGISHAYMPITVKVVSEEAYAAWLEQHHHH
3OMA_2_k12
0
-4.2
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s605
P03367
[N+1][Branch2][Ring1][N][CH0][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][NH0][Branch1][S][C@H1][Branch1][Ring1][OH0][H][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][Branch1][C][H][=CH0][Branch2][Ring1][=Branch2][CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][H][C@@H1][Branch1][#Branch2][CH2][CH0][=CH1][C...
CC(C)C(=[NH+]C(=O)[C@H](C)N[C@H](O)OCc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1
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PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
3KFP_1_k12
2
-6.8
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
174
P07711
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdDaVqEvKlGlKvRvIvFcIvMvKaCpSpQqCqHeTdVqEaKdGvGdKdHgKgTvGhPaNhLcHaGpLqFaGqRdKqTfGpQdAgSpGpFdTdYwTdEpAqNrKnNpKlGgIdIrWdGdElDvTvLqMlEvYcLqEqNaPvKcKvYsIrPpGpTgKpMdIpFhVgGhIdKnKdKsEvEnRsAnDnLnIrAvYnLsKvKpArTnNhEd
GDVEKGKRIFIMKCSQCHTVEKGGKHKTGPNLHGLFGRKTGQASGFTYTEANKNKGIIWGEDTLMEYLENPKKYIPGTKMIFVGIKKKEERADLIAYLKKATNE
5DFS_1_k12
0
-1.6
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439709
P0DOX7
[C@@][Branch1][Ring2][CH2][OH0][H][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@](O)(CO)[C@@H](O)[C@@H]1O
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2HVH_2_k12
2
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753
Q8DIF8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4ETP_1_k12
0
-4.2
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439709
P9WMB9
[C@@][Branch1][Ring2][CH2][OH0][H][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@](O)(CO)[C@@H](O)[C@@H]1O
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5GOO_2_k12
2
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s639
Q8WWQ0
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NC1=C2C(OCC3CCN(Cc4cccc(Cl)c4Cl)CC3)=CC=CC2NC(N)N1
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3BL9_1_k12
1
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6993818
P00519
[C@H1][Branch1][Branch2][CH2][OH0][CH0][Branch1][C][CH3][=OH0][Branch1][Ring1][OH0][H][CH2][OH0][H]
CC(=O)OC[C@@H](O)CO
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5OC9_1_k12
0
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s727
G0S8G9
[C@@][Branch1][C][CH3][Branch2][Ring1][#Branch1][CH0][=CH1][NH0][Branch1][=N][C@H1][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][CH2][CH1][=CH1][CH3][NH1][NH0][Ring1][=N][H][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H]
CC=CC[C@@H](C(C)=O)N1C=C([C@@](C)(NC(=O)c2ccccc2)C(C)C)NN1
LdPdDqSkVfDfWcRvEvKvGvCqVaTdEaVfKaYaQlGpSqCfGqAlClWlAlFvSlAlVqGrAlLvEqAsQqLlKcLvKvTpGvKdLrVfSaLfSaAsQlNlLcVlDaCpSlTdEvKvYlGvNaKhGrCsNvGgGhFhMsTqTsAsFlQvYcIlIaDvNvKqGfItDaStDcAvSvYvPpYrKdAnMdDhQdKhCnQdYdDdSvKvYrRgAsAdTgCfSnKhYkTdEkLdPdYfGqRpElDvVvLvKqEvAcVcAvNpKpGfPkVkSkVfGfVfDqAcRpHdPvScFqFqLvYaRaSdGdVaYdYaEdPpSpCaTdQl...
LPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHCGIASFPSYPEILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDS...
2HXZ_1_k12
1
-8.8
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s756
P0AES8
[C@@H1][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][C@H1][OH0][C@H1][Branch2][Ring1][C][C@H1][Branch1][N][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][Ring1][N][C@@H1][Ring2][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][B...
Oc1ccc([C@H]2[C@@H]3O[C@@H](C[C@H]3S(O)(O)O)[C@H]2c2ccc(O)cc2)cc1
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NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
5TM6_1_k12
1
-9.3
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s97
K9N5Q8
[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][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][O][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@@][Br...
NC1=C2NCN([C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV
2W5L_1_k12
2
-6.9
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Q969T7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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