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
P35961
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5LRN_1_k12
0
-4.2
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176
Q9UGP5
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1ZKI_1_k12
0
-2.6
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92209620
P30616
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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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4KJN_1_k12
1
-7.2
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176
P13750
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3N6A_2_k12
0
-3.1
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78968
Q14680
[CH1][=CH1][OH0][CH1][=CH1][OH0][Ring1][=Branch1]
C1=COC=CO1
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ASTDYWHFWTDGGGIVNAVNGSGGNYSVNWSNTGNFVVGKGWTTGSPFRTINYNAGVWAPNGNGYLTLYGWTRSPLIEYYVVDSWGTYRPTGTYKGTVKSDGGTYDIYTTTRYNAPSIDGDRTTFTQYWSVRQSKRPTGSNATITFSNHVNAWKSHGMNLGSNWAYQVMATEGYQSSGCSNVTVWASTDYWHFWTDGGGIVNAVNGSGGNYSVNWSNTGNFVVGKGWTTGSPFRTINYNAGVWAPNGNGYLTLYGWTRSPLIEYYVVDSWGTYRPTGTYKGTVKSDGGTYDIYTTTRYNAPSIDGDRTTFTQYWSVRQSK...
2DCZ_1_k12
0
-2.5
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8200
O07091
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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TSDVPPAPAGFDFDAAKKLVDVRCNKCHTLDSVADLFRTKYKKTGQVNLIVKRMQGFPGSGISDDDAKTIGIWLHEKFSDVPPAPAGFDFDAAKKLVDVRCNKCHTLDSVADLFRTKYKKTGQVNLIVKRMQGFPGSGISDDDAKTIGIWLHEKF
3A9F_2_k12
0
-3.7
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RH1_1_k12
0
-1.8
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s446
P60204
[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][C@@H1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][=Branch1][H]
NC[C@H]1NC(=Cc2ccc(O)cc2)C(=O)N1CC=O
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SLPATHELHIFGSINGIDFDMVGQGTGNPNDGYEELNLKSTMGDLQFSPWILVPHIFHQYLPYPDGMSPFQAAMVDGSGYQVHRTMQFEDGATLTVNYRYTYEGSHIKGEAQVEGTGFPADGPVMTNSLTAEAQMADSLTEEQVSEYKELFSLFDLDGDGQITTKELGTVMRSLDLNPSESELQDMINEVDAGGDGTIDFPEFLTMMTREMKYRDTEEEIRELCKVFDRDNDGFIVAAELRHAMTSIGEELTDDEVDEMIREADQDGDGRIDYNEFVQLKMQKSGMRRLLKKAIDTVRAINRLREGMYFADWCVSKKTCP...
8OSI_1_k12
2
-5.7
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s139
Q8KZ94
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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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QMYDQLSDPFAGLGAGNIHLGYFDGPDDAATLAEAADRLTDQLIARLPVVRDHRVLDVGCGVGKPALRLAGDLGVRVVGVSISEAQIGIANEAARAAGLADRVSFRYADAMRLPFPDASFDGVWAMESLHHMPDRLQALREIARVLRHGGVLSIADFVQLGPVREQDEEALRAFRSGGGVHTLTGIAEYEAEIADAGLTLTSSSDISANVRPSMVRTAEAIRGAADAFLPLMGEEGLRRLIDNFERAATVPQIGYALFAARRS
6UV6_2_k12
1
-8.4
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152304
P16330
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6E9O_1_k12
2
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679
P00760
[OH0][=S@][Branch1][C][CH3][CH3]
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4ABF_2_k12
0
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s544
P42556
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5K6A_1_k12
1
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166642328
P35705
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7UAH_1_k12
1
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5289545
Q5R9X6
[C@H1][Branch1][Ring1][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][C][CH3][CH3]
CC(C)[C@@H](O)C(=O)O
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8TD7_1_k12
0
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s128
P00918
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH2][CH2][CH0][Branch1][=N][NH0][Branch1][C][H][CH2][CH2][SH0][C...
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O
MdGaPfNdPqMqKdMqYdPsIdEpGvNqKnSqVkQgFnIcKqPnIvLcEvKvLpEpNlVeEaVeGaEtYpSeYiYeDgSeKpNpGnEdTdFcDvKvQqIeLpYqHdYdPvIvLlNvDaKhLeKyIaGeKeFnCeSyIyGyPyGqVeThIeIyMeNqGrAvNaHaRqMvDpGpSdTsYdPdFqNlLvFvGpNpGpWsEvKvHvMpPaKdLsDvQrLgPdIdKqGhDyTaIaIhGyNyDhVeWyIeGyKaDnVeVyIeMyPyGnVeKhIeGaDdGqAeIyVeAdAhNnSeVdVdVdKyDyIhAyPhYqMfLyAwGyGdNdPp...
MGPNPMKMYPIEGNKSVQFIKPILEKLENVEVGEYSYYDSKNGETFDKQILYHYPILNDKLKIGKFCSIGPGVTIIMNGANHRMDGSTYPFNLFGNGWEKHMPKLDQLPIKGDTIIGNDVWIGKDVVIMPGVKIGDGAIVAANSVVVKDIAPYMLAGGNPANEIKQRFDQDTINQLLDIKWWNWPIDIINENIDKILDNSIIRGPNPMKMYPIEGNKSVQFIKPILLENVEVGEYSYYDSKNGETFDKQILYHYPILNDKLKIGKFCSIGPGVTIIMNGANHRMDGSTYPFNLFGNGWEKHMPKLDQLPIKGDTIIGNDV...
1MR9_1_k12
1
-7.8
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8117
P09147
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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1UDB_1_k12
0
-2.8
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s48
Q1NEI6
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
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
HdMaNdRqIfDaLpEaGlRaVeVeVeIfTeGvGcAlRwGdIlGnYvAlVlAlQqRsAcLlRqSnGrAyAaVyAeLyWeDyLqDdAvEvRsLqAvRvSsEvRvEvLsAvEvLrGhKhVyChAyVaThVaDqQlTlKdElAvQsIlElAvAsVvGvKsTsLcAvAvFrGnAaIhDaVeLyIeNyCpAdGaIaTqGlGeNfGdTaTpWvEpLrEdPpDvVsWlRvQvVrIlDsVrNlLaIvGsPvYvLsVnCcRvAnVrVvPvQrMcLlKvQvGlYhGhRfIyVeNyIeAaSaVvAlGcKvEpGvNdPgNrArSnHsYnSnAv...
HMNRIDLEGRVVVITGGARGIGYAVAQRALRSGAAVALWDLDAERLARSERELAELGKVCAVTVDQTKEAQIEAAVGKTLAAFGAIDVLINCAGITGGNGTTWELEPDVWRQVIDVNLIGPYLVCRAVVPQMLKQGYGRIVNIASVAGKEGNPNASHYSASKAGLIGLTKSLGKELATKNILVNAVTPAAAKTEIFDSMKQEHIDYMLSKIPMNRFLLPDEAASLILWLGSEDCAFSTGSVFDLSGGRATY
6D9Y_4_k12
1
-10.3
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445184
P24941
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5D9Q_2_k12
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6503
Q05652
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NC(CO)(CO)CO
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1IK7_1_k12
0
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439353
Q8DIF8
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
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3ILF_2_k12
2
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6I72_2_k12
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3SJ7_1_k12
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P42126
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4HHL_1_k12
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4713218
P0C024
[NH0][Branch1][C][H][Branch1][C][H][CH2][SH0][H]
NCS
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3P1E_1_k12
0
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6999803
P24627
[CH2][Branch1][=Branch2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
CCCC(=O)OC[C@H](O)CO
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ENPWLWAVLVLLLALSAFFSASETAITTLYPWKLKELAESKNGPFRLLAEDITRFLTTILVGNNLVNIAATALATELATQAFGSAGVGVATGAMTFLILFFGEITPKSLAVHHAEAIARLAAWPIYGLSVLFYPVGRFFSLVSGGLLRLLGLEPRL
7CFF_1_k12
0
-3.1
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s225
Q9Y233
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][#C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH2][CH2][SH0][H][=...
CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
SdRdVeSdTeRlSvSvLlAlEvDqLcRvAvIqGpLqAaDaGqDfAeVeLeVeHqAaApLlRvKlVlGpKhIyVpGvGpPcDvDsInLvDsAsMsRcDvVgIhGdPqAnGyTkVyLkGyYfAfDaWaQdLdEdDpEvIlRqDpDdPpAvMnRpEvHpIdPdAaFdDdPqLlRpSgRgSgIhRcDvNsGpFcWvPqEnLvIqRsTpTdPpGqAwLgRwSaAfSqPhGrArSiMmAiAmIhGhGnEcArEvWvFlTrApDqHqAdLnDaYaGsYlGePcRrShPsLlGvKvLlVlEvAvKqGhKkVyLkMyLfGlAhPqLqDl...
SRVSTRSSLAEDLRAIGLADGDAVLVHAALRKVGKIVGGPDDILDAMRDVIGPAGTVLGYADWQLEDEIRDDPAMREHIPAFDPLRSRSIRDNGFWPELIRTTPGALRSASPGASMAAIGGEAEWFTADHALDYGYGPRSPLGKLVEAKGKVLMLGAPLDTMTLLAHAEHLADFPNKRILRYEAPILVDGEKVWRWFEEFDTSDPPDGLADDYFAGIVEEFLATGRGKRGKIGEASSVLVPADEIVAFAVDWLERWGRTASRVSTRSSLAEDLRAIGLADGDAVLVHAALRKVGKIVGGPDDILDAMRDVIGPAGTVLGY...
6MN1_3_k12
1
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8150
O07529
[OH0][Branch1][Branch1][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH3]
COCCOCCOC
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5TBH_4_k12
0
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444205
P03437
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2YPG_1_k12
0
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s665
Q02790
[NH0][Branch1][C][H][CH1][Branch1][#Branch2][NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH3][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][S][Ring1][=Branch1]
CC(C)NC1Nc2ccccc2N1
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GETTDGVYRVMTRRLLGSTQVGVGVMQEGVFHTMWHVTKGAALRSGEGRLDPYWGDVKQDLVSYCGPWKLDAAWDGLSEVQLLAVPPGERAKNIQTLPGIFKTKDGDIGAVALDYPAGTSGSPILDKCGRVIGLYGNGVVIKNGSYVSAITQGKRE
7H1I_1_k12
2
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679
O07347
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5RZM_2_k12
0
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679
384749
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7RVN_2_k12
0
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s929
Q16881
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CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](CC(CO)=C[C@]4(O)C(=O)[C@@H](C)C[C@@H]34)[C@@H]1C2(C)C
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MPHRFKVYNYMSPTFCDHCGSLLWGLVKQGLKCEDCGMNVHHKCREKVANLC
7LCB_2_k12
2
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s442
Q9SLN8
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3ZG0_2_k12
1
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5391140
Q9H2K2
[CH0][=CH0][Branch2][Ring1][Branch2][CH0][=Branch1][C][=OH0][CH1][=CH0][Branch1][=N][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][Ring1][Branch2][OH0][Ring1][#C][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring2][Ring1][Branch1]
O=c1cc(-c2cccc(O)c2)oc2cc(O)ccc12
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4HMH_1_k12
1
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174
G9BIY1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MVHEATASAPVNIACIKYWGKRDTRLILPTNSSLSVTLDQDHLRSTTTSRADASFEAGDRLWLNGREEAIKEGGRLAVCIKELRAWRKEMETKDKNLPKLSEWPLRIASYNNFPTAAGLASSASGLAALVASLASLYSLPQSPSQLSLVARQGSGSACRSLFGGFVAWREGTDPAGSDSLAEEVAPREHWPEMHALICVVSDAKKGTGMQKTVETSTLLQERLRVVPKRMDAISQAIKARDFAEFAKLTMADSNSFHAVCLDTAPPIFYLNDVSRAIIAVVEELNRAAGEIIAAYTFDAGPNAVIYTLEKNMPFVLGAIK...
6XR5_2_k12
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753
P09546
[CH2][Branch1][=Branch2][CH1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
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1PZN_3_k12
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753
Q59523
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2YCA_1_k12
0
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706
P00338
[CH1][=Branch2][Ring1][Ring2][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H]
CC(C)=CCCC(C)=CCCC(C)=CCO[P@](=O)(O)OP(=O)(O)O
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GFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYITAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSKHSLYSLR...
1O5M_1_k12
1
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445184
A7LXT7
[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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5FKC_3_k12
0
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72187566
Q4D3W2
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][P][CH2][CH2][CH0][=CH1][CH0][Branch1][C][CH3][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Ring2][Ring1][#Branch1][H]
Cc1cc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)ccc1F
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MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIE
3W2K_2_k12
1
-8.1
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176
P29473
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4KCR_1_k12
0
-3.1
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8117
P95629
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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APAPFADFAPPVRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKGVEGLVQEYSLSSQEGVALMCLAEALLRIPDTATRDALIRDKIADGNWRSLFVNAATWGLVVTGKLTSTVNDRSLAAALTRLISRCGEPVIRRGVDMAMRMMGEQFVTGETIREALKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISIKLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLCLDGDLSGWNGMGFVVQAYGK...
5KF6_2_k12
0
-3.5
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174
P15214
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6DHU_2_k12
0
-2.2
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3V8N_2_k12
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P87630
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2OKE_2_k12
0
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B2UTR8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7NTS_3_k12
0
-2.6
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11096158
P9WGR1
[C@H1][Branch1][Ring1][OH0][H][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][Ring2]
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
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YYIAIDIGGTQIKSAVIDKQLNMFDYQQISTPDNKSELITDKVYEIVTGYMKQYQLIQPVIGISSAGVVDEQKGEIVYAGPTIPNYKGTNFKRLLKSLSPYVKVKNDVNAALLGELKLHQYQAERIFCMTLGTGIGGAYKNNQGHIDNGELHKANEVGYLLYRPTENTTFEQRAATSALKKRMIAGGFTRSTHVPVLFEAAEEGDDIAKQILNEWAEDVAEGIAQIQVMYDPGLILIGGGISEQGDNLIKYIEPKVAHYLPKDYVYAPIQTTKSKNDAALYGCLQ
6Q27_1_k12
2
-7
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1645
Q39VG2
[CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][Ring1][=C]
NC(=O)c1cccc(N)c1
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3SE2_3_k12
2
-6.8
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s122
P0C6U8
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6BWC_1_k12
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s678
Q9WV60
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5F95_1_k12
1
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867
P02879
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4MX1_1_k12
0
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Q6EZC3
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
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PLGSDASTKKLSESLKRIGDELDSNMELQRMIAAVDTDSPREVFFRVAADMFSDGNFNWGRVVALFYFASKLVLKALSLGSDASTKKLSESLKRIGDELDSNMELQRMIAAVDTDSPREVFFRVAADMFSDGNFNWGRVVALFYFASKLVLKALS
8SPF_5_k12
0
-4.5
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753
P0A0K7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5D6P_3_k12
0
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753
Q16881
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4YRM_2_k12
0
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753
P56463
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4YTV_1_k12
0
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5288834
A0A2U7QU15
[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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4LT3_2_k12
0
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753
P32340
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7KCX_1_k12
0
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124886
P08263
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1GSE_1_k12
2
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444205
P21836
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5EIA_1_k12
0
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444205
P17243
[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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APLLLYANRRDLRLVDATNGKENATIVVGGLEDAAAVDFVFSHGLIYWSDVSEEAIKRTEFNKTESVQNVVVSGLLSPDGLACDWLGEKLYWTDSETNRIEVSNLDGSLRKVLFWQELDQPRAIALDPSSGFMYWTDWGEVPKIERAGMDGSSRFIIINSEIYWPNGLTLDYEEQKLYWADAKLNFIHKSNLDGTNRQAVVKGSLPHPFALTLFEDILYWTDWSTHSILACNKYTGEGLREIHSDIFSPMDIHAFSQQRQPNATNPCGIDNGGCSHLCLMSPVKPFYQCACPTGVKLLENGKTCKD
3SOV_2_k12
2
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444205
P05164
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][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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7ZA1_1_k12
0
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106231
O44074
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NCC=CCNCCCN
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6QMM_2_k12
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753
P41273
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6MGE_1_k12
0
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753
B0YN54
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4CEG_1_k12
0
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s535
Q9UGP5
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NC1NC(=O)C2=C(NC[C@H](CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2)N1
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5X1M_2_k12
1
-9.5
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6503
O60674
[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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5ZVJ_1_k12
0
-3.6
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440229
Q659L0
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COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2
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6I6L_1_k12
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s1023
P00959
[C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Branch1][CH2][CH2][SH0][CH3][PH0][Branch1][Ring1][OH0][H][OH0][H]
CSCC[C@@H](N)P(O)O
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1PFU_1_k12
0
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6102353
P16094
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][=C]
O[C@@H]1[C@H](O)[C@H](O)CO[C@@H]1O
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3N1D_3_k12
2
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7ZT2_1_k12
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s73
P28845
[NH0][Branch1][C][H][NH0][Branch1][P][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring1][#Branch2][CH1][Branch1][=Branch2][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH0][Branch2][Ring1][N][CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][C@H1][C@H1][CH2][C@@H1][CH2][C@H1][Bran...
CC(C)(C)C1C(C(=O)N[C@H]2[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)=CNN1c1ccc(C(=O)O)cc1
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EFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPLVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSRWTTLLIRNPSRKILEELYSTSYNWDRFIEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLE...
4P38_2_k12
1
-10.6
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447315
P9WFX9
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O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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6H9F_1_k12
2
-6
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s703
P49843
[NH0][Branch1][C][H][Branch1][O][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH3][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Ring1][Branch2][CH3]
Cc1ccccc1CNC1NNNN1C
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QPEPDMITIFIGTWNMGNAPPPKKITSWFLSKGQGKTRDDSADYIPHDIYVIGTQEDPLSEKEWLEILKHSLQEITSVTFKTVAIHTLWNIRIVVLAKPEHENRISHICTDNVKTGIANTLGNKGAVGVSFMFNGTSLGFVNSHLTSGSEKKLRRNQNYMNILRFLALGDKKLSPFNITHRFTHLFWFGDLNYRVDLPTWEAETIIQKIKQQQYADLLSHDQLLTERREQKVFLHFEEEEITFAPTYRFERLTRDKYAYTKQKATGMKYNLPSWCDRVLWKSYPLVHVVCQSYGSTSDIMTSDHSPVFATFEAGVTSQFV...
5RWU_2_k12
2
-5.4
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s98
P16932
[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
LdNqDpDpAvTvFvWvRvNvAcRvHpHdLdVdRdYdGdGdTdFdEdPsMfIaIfEdRdAfKdGfSqFwVtYaDtApDvGrRdAtIfLgDnFqTcSlGvQvMlSfAqVqLvGtHpCpHdPvEvIlVvSvVlIlGvEvYdAvGvKpLfDwHfLdFdSvGvMdLaSdRpPlVvVvDvLlAqTvRvLvAqNvIpTdPdPdGfLwDhRgAkLwLkLfSfTaGqAlElSaNvEvAlAvIqRvMlAlKcLlVlTqGvKfYhEaIeVeGeFaAqQcSaWqHrGdMdTdGqAvAsAvSlArThYhSvAdGdRpKpGdVpGdPdAhAdVp...
LNDDATFWRNARHHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQ...
1DGE_1_k12
2
-6
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753
Q04957
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdDkLfRfLkHdLfLfLpNpTqSqVqTfCfNfDqGsSgPtAfGtYkYtLkKdEaSqRvGvSaRqReWaLeLeFeLeEeGdGdWaYaCaFfNdRdEvNrCvDvSvRcYcDvTpMvRvRqLlMrShScRpDpWpPdRrTiRdTaGfTfGfIcLgSaSlQdPcEvElNfPvYfWpWnNrAhNiMyVmFyIgPrYrCrSqSrDqVlWlSfGfAdSaSgKdSdEpKvNaEnYtAaFrMrGsAvLvIsIvQlEsVrVvRvEvLcLcGvRvGnLnSlGrAhKqVeLyLeLyAeGySfSaAsGsGlTlGnVqLlLfNhVqDvRvVvAq...
EDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSL...
7BNF_1_k12
0
-3.1
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s338
O60674
[CH2][Branch2][Ring1][#C][CH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][CH2][CH2][NH0][C@H1][Branch1][C][CH3][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][O][Ring1][=Branch1][=OH0][C@@H1][Branch1][=Branch1][C@H1][Branch1][C][CH3][CH3][CH0][Branch2][Ring1][C][NH0][Branch1][C][H][C@@H1][Branch1][Branc...
CC(C)[C@H](CC(=O)NCCN1c2ccccc2N[C@H]1C)C(=O)N[C@H](CO)CC(=O)O
CdSdLdEdEdAdQpRvIvWcKpQdKpShApEvIpYqPdIaMdDdKdSpSpRaTaRaLaAeLeIeIeCeNeEaEaFaDpSdIdPhRgRdTpGpAcEvVvDvIvTvGvMvTvMvLvLqQvNvLvGpYySdVyDdVyKdKyNqLfTfAvSvDvMvTvTvEvLlElAvFvAlHvRdPvEsHlKlTrSgDqSeTyFeLaVaFyMaSaHaGaIeRqEfGaIgCaGgKrKyHdSdEvQvVpPgDtIgLdQgLpNvAvIsFvNvMcLpNdTcKvNnCrPvSsLqKpDsKgPyKyVyIhIhIyQhAyCdRyGhDdSdPdGdVdVdWdFd...
CSLEEAQRIWKQKSAEIYPIMDKSSRTRLALIICNEEFDSIPRRTGAEVDITGMTMLLQNLGYSVDVKKNLTASDMTTELEAFAHRPEHKTSDSTFLVFMSHGIREGICGKKHSEQVPDILQLNAIFNMLNTKNCPSLKDKPKVIIIQACRGDSPGVVWFKDAIKKAHIEKDFIAFCSSTPDNVSWRHPTMGSVFIGRLIEHMQEYACSCDVEEIFRKVRFSFEQPDGRAQMPTTERVTLTRCFYLFPGH
3NS7_1_k12
2
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Q32E34
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7JU5_1_k12
0
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90655273
P06010
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OS(O)(O)CCN1CCOCC1
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5PY6_1_k12
0
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767
P00698
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
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2WA6_1_k12
0
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1CQD_1_k12
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s113
Q9W6Y1
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Q92974
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445184
Q14108
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5UPH_1_k12
0
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5288834
P32324
[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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5NW8_3_k12
0
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753
P9WFX1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6ZA6_1_k12
0
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753
P00509
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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FDYDGPLMKTEVPGPRSRELMKQLNIIQNAEAVHFFCNYEESRGNYLVDVDGNRMLDLYSQISSIPIGYSHPALVKLVQQPQNVSTFINRPALGILPPENFVEKLRESLLSVAPKGMSQLITMACGSCSNENAFKTIFMWYRSKERGESAFSKEELETCMINQAPGCPDYSILSFMGAFHGRTMGCLATTHSKAIHKIDIPSFDWPIAPFPRLKYPLEEFVKENQQEEARCLEEVEDLIVKYRKKKKTVAGIIVEPIQSEGGDNHASDDFFRKLRDISRKHGCAFLVDEVQTGGGSTGKFWAHEHWGLDDPADVMTFSKK...
4Y0I_1_k12
0
-3.1
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11634
P05413
[CH2][Branch1][=N][CH1][=CH1][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC=CCCCCC(=O)O
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MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA
7FEZ_3_k12
2
-6.1
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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54294271
P42330
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO
FdDdLpAvSvLvAvIvYvSvFvWvIvFvLvAvGvLvIvYlYvLvQvTlEvNvMqRqEpGpYdPdLdEaNdEpDvGrThPgAdApNdQrGdPpFrPdLhPdKdPwKdTkFdIqLdPpHpGpRpGgTiLdTiVtPpGdPdEdSdEqDpRaPdIqAqLwAaRdTpAdVpSdEpGdFdPdHtAhPgTpGdDqPcMlKlDrGqVdGdPlAlShWfVgApRdRdDqLaPaEdLaDdGpHvGrHhNhKqIkKwPwMvKvApAvApGpFdHdVdSdAdGdKdNdPqIaGqLaPfVeRaGeClDlLrEdItAfGfKgVfVhDtIfWiVa...
FDLASLAIYSFWIFLAGLIYYLQTENMREGYPLENEDGTPAANQGPFPLPKPKTFILPHGRGTLTVPGPESEDRPIALARTAVSEGFPHAPTGDPMKDGVGPASWVARRDLPELDGHGHNKIKPMKAAAGFHVSAGKNPIGLPVRGCDLEIAGKVVDIWVDIPEQMARFLEVELKDGSTRLLPMQMVKVQSNRVHVNALSSDLFAGIPTIKSPTEVTLLEEDKICGYVAGGLMYAAPKRKALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPL...
7Q7H_2_k12
2
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169501676
P02945
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8C15_3_k12
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2CM4_1_k12
0
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448400
Q8WWQ0
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4KPD_1_k12
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8172
Q09472
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6U0P_1_k12
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444205
P08144
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2NXY_2_k12
0
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s886
330088
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8EYM_2_k12
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4YRO_2_k12
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