Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
64960
P0AEX9
[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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KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPAAAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYAAGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSAVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAAT...
7VN8_1_k12
2
-5.6
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446094
Q1BHA4
[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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1YWM_1_k12
0
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448032
Q3Z3L4
[CH2][Branch1][=N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOCCOCCOCCOCCOCCOCCO
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AHRPARVDIAMPTTSSPTAGETWLILGTDGSRADVIALVRPSQEGVTIINLPRDLTINSKGMELDRLATTYVPGPQNTVNALCTGLGIPTTHLVTIDMAQFATIIDSLGGIEVDVPEPVRDAYTGLNLSSAGRHRLSGIDALALVRSRHPEILRDGRWVTMSQADGAQRRSQSTATVMQAVLSAIGQKASNPVSLHQLAHTVAGNITLDSGTGLSDLAALGRSASKARRAGATTIIDLPTGPRDESIIVSPNQESRDLLARYGYSPKTCRPA
5V8C_1_k12
0
-3.8
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s419
P07339
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3HRC_1_k12
1
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8117
Q9GK12
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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EKIKLEHGAGGEIMEELLRDVILKTLTLKSAGGIGLDALDDGATIPFGDKHIVFTIDGHTVKPLFFPGGDIGRLAVSGTVNDLAVMGAEPIALANSMIIGEGLDMEVLKRVLKSMDETAREVPVPIVTGDTKVVEDKIEMFVITAGIGIAEHPVSDAGAKVGDAVLVSGTIGDHGIALMSHREGIAFETELKSDVAPIWDVVKAVAETIGWENIHAMKDPTRAGLSNALNEIARKSNVGILVREADIPIRPEVRAASEMLGISPYDVANEGKVVMVVAREYAEEALEAMRKTEKGRNAAIIGEVIADYRGKVLLETGIGG...
3WJQ_4_k12
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84265
P33642
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CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O
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4COW_2_k12
2
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1CXP_4_k12
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s750
P53563
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C[C@@H]1CN(C(=O)C2=CNSN2)[C@@H](C)CO1
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5SBZ_3_k12
2
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753
Q9I8L5
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OCC(O)CO
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2QO4_3_k12
0
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25632809
P01857
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EPFLIGVSGGTASGKSSVCAKIVQLLGQYRQKQVVILSQDSFYRVLTSEQKAKALKGQFNFDHPDAFDNELILKTLKEITEGKTVQIPVYDFVSHSRKEETVTVYPADVVLFEGILAFYSQEVRDLFQMKLFVDTDADTRLSRRVLRDISERGRDLEQILSQYITFVKPAFEEFCLPTKKYADVIIPRGADNLVAINLIVQHIQDILNG
1UEI_1_k12
1
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446996
P9WID5
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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2OSX_1_k12
2
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s74
Q8GTB6
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3VTE_2_k12
1
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753
P09382
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7NX9_1_k12
0
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445184
P26213
[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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STCTFTSASEASESISSCSDVVLSSIEVPAGETLDLSDAADGSTITFEGTTSFGYKEWKGPLIRFGGKDLTVTMADGAVIDGDGSRWWDSKGTNGGKTKPKFMYIHDVEDSTFKGINIKNTPVQAISVQATNVHLNDFTIDNSDGDDNGGHNTDGFDISESTGVYISGATVKNQDDCIAINSGESISFTGGTCSGGHGLSIGSVGGRDDNTVKNVTISDSTVSNSANGVRIKTIYKETGDVSEITYSNIQLSGITDYGIVIEQDYENGSPTGTPSTGIPITDVTVDGVTGTLEDDATQVYILCGDGSCSDWTWSGVDLSG...
1NHC_4_k12
0
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6503
Q3UZZ6
[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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ENNQTYANYSAQGQPDLYPETLATLTLSFPDCEHGPLKNNLVCDSSAGYVERAQALISLFTLEELILNTQNSGPGVPRLGLPNYQVWNEALHGLDRANFATKGGQFEWATSFPMPILTTAALNRTLIHQIADIISTQARAFSNSGRYGLDVYAPNVNGFRSPLWGRGQETPGEDAFFLSSAYTYEYITGIQGGVDPEHLKVAATVKHFAGYDLENWNNQSRLGFDAIITQQDLSEYYTPQFLAAARYAKSRSLMCAYNSVNGVPSCANSFFLQTLLRESWGFPEWGYVSSDCDAVYNVFNPHDYASNQSSAAASSLRAGT...
5A7M_5_k12
0
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753
P43405
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4N6Z_1_k12
0
-4.2
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8117
P20917
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5MJE_1_k12
0
-2.7
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679
P07267
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaLaKdKfMfAaQdPdScGpClVqEqRlCqVkVkRwVkCaYaGqSnTqViLaNiGwVgWaLaGfDqTkVtTkCfPfRqHvVnIqAfPpSdTqTqVaLwIgDdYsDvHvAsYvSvTpMgRdLlHvNrFiSwViSgHaNpGpVdFtLwGaVfVdGdVwTdMdHfGaSgVmLiRiItKgVtSdQdStNrVpHsThPwKaHeVdFeKdTeLdKdPfGqDdSkFwNkIwLqAfCaYaErGrIgAgSdGdVmFgGiVwNtLqRfTnNlFrTwItKqGdSdFhIdNrGrArCfGqStPwGiYwNdVaRdNpDvGgTyViEyFtCy...
SGLKKMAQPSGCVERCVVRVCYGSTVLNGVWLGDTVTCPRHVIAPSTTVLIDYDHAYSTMRLHNFSVSHNGVFLGVVGVTMHGSVLRIKVSQSNVHTPKHVFKTLKPGDSFNILACYEGIASGVFGVNLRTNFTIKGSFINGACGSPGYNVRNDGTVEFCYLHQIELGSGAHVGSDFTGSVYGNFDDQPSLQVESANLMLSDNVVAFLYAALLNGCRWWLCSTRVNVDGFNEWAMANGYTSVSSVECYSILAAKTGVSVEQLLASIQHLHEGFGGKNILGYSSLCDEFTLAEVVKQMYGVSGLKKMAQPSGCVERCVVRV...
6FV1_3_k12
0
-2
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753
Q9Z1P7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6G66_1_k12
0
-1.9
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174
P45061
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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VPLEPWTAQQLQQATQGYWHKDQIPQTEIKRILTDSRHAESGDAFLALKGERFDAHNFVAQVVANGCQVAIVERPIDAEIAQLVVADTRLALGQLGAYRREQNAQLKVIALTGSSGKTTTKEMLGSILSRLAPTLITRGNLNNDLGVPMMLLELRKEHQYAVMELGANHQGEIDYTSKIVQPHVAGILNIGTAHLGEFGGRDGICRAKSEIYRHILPQGVAIVPQQDDFTAEIREAAKSHQIMSFGEGGDVFATEIELLPQSANFQLHTPQGSSFVRLPFAGEHNVQNATAAVAFALALGVSLEDIVKGLEQAQGAKGRL...
4QDI_1_k12
0
-2.6
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s277
Q6P9V9
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O05394
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3776
O14757
[CH3][C@H1][Branch1][C][CH3][OH0][H]
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4FTQ_3_k12
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s240
P0A334
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AAVALLLGSALHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLITYPRALWWSVETATTVGYGDLYPVTLWGRCVAVVVMVAGITSFGLVTAALATWFVGREQERRGH
4UUJ_1_k12
0
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5819
P16094
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N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
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1HK4_2_k12
2
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439680
P13369
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OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
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1QKQ_1_k12
0
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753
P29473
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdPdKpFaPdRwVwKaNfWqEvLvGgSdIiTaYgDfTpLlCqAvQqSfQdQdDdGdPqCdTdPpRvRdCdLpGlSpLdVpLdPhRdPvApEpQnLlLlSvQlAqRlDvFlIlNqQvYvYcSvSvIvKvRqSpGpShQpAvHsEvEvRvLsQvEvVaEvAvEvVcAvSpTfGvTgYdHdLdRdEpSvEsLvVvFvGqAvKlQvAqWlRqNqAaPfRlCdVlGqRnIlQcWsGvKfLeQaVeFaDeAaRqDvCdSaSdAqQvEsMvFvTvYvIvClNvHvIlKcYqAqTqNvRqGqNaLgRgSkAyIkTyVfFyPhQwRdAg...
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWK...
4UH8_1_k12
0
-3.9
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753
P0DTC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdNwLkFkVfAfLcYaDwFdVdAdSdGdDdNfTaLdStIdThKhGgEdKmLwRgVwLdGaYaNdHdNvGrEqWwCtEwAiQaTdKpNvGgQiGgWiVdPgSpAvYgImTdPtVd
PNLFVALYDFVASGDNTLSITKGEKLRVLGYNHNGEWCEAQTKNGQGWVPSAYITPV
3EGU_1_k12
0
-2.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0]
78058
P47895
[CH2][Branch1][#Branch2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCCOCCOCCO
FdGdSkHkSkLkRkYkFkLwTkGaMkTpDpPqGdPpGpMdPfRrFiVkIiVfGiYdViDqDlKfItFqGwTmYaNtSpKvSvRlTfAiQdPgIdVcEvMqLqPvQdEdDdQvEvHvWrDvTvQvTsQvKvAvQvGvGvEnRvDvFqDvWvNvLqNvRpLvPqEvRlYvNvKhGpSmHkTmMkQiMwMmFwGaCkDmIaLgEpDvGgSdImRaGiYwDiQwYiAdFiDrGpRhDtFaLkAtFaDgMlDvTvMlTaFiTdAgApDdPpVsAsEvIvTvKrRvRvWvEvTvEvGvTpYvAsEvRvWvKnHcEcLhGvTpVvCr...
FGSHSLRYFLTGMTDPGPGMPRFVIVGYVDDKIFGTYNSKSRTAQPIVEMLPQEDQEHWDTQTQKAQGGERDFDWNLNRLPERYNKGSHTMQMMFGCDILEDGSIRGYDQYAFDGRDFLAFDMDTMTFTAADPVAEITKRRWETEGTYAERWKHELGTVCVQNLRRYLEHGKAALKRRVQPEVRVWGKEADGILTLSCHAHGFYPRPITISWMKDGMVRDQETRWGGIVPNSDGTYHASAAIDVLPEDGDKYWCRVEHASLPQPGLFSWEPQ
3P77_3_k12
2
-5
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7525
F8W463
[OH0][CH2][CH2][NH0][Branch1][Ring1][CH2][CH3][CH2][CH2][Ring1][Branch2]
CCN1CCOCC1
HdWaGaYcGdKpHvNrGrPlEvHnWvHcKvDvFaPvIcAsKqGpEqRfQaSdPdVaDeIaDaTpHvTqAfKaYaDdPqSpLqKwPqLkSdVwSqYqDvQqAwTkSwLwRkIwLaNdNqGlHlAwFiNkVtEaFtDdDqSqQdDqKrAtVwLiKdGgGgPnLhDpGaTiYwRtLfIgQiFkHtFkHfWaGaSpLdDqGqQaGtSdEqHyThVyDnKnKgKhYgArAmEkLmHwLgVkHtWfNgTcKvYqGpDdFdGvKrAlVlQqQaPlDaGgLiAeViLeGmIaFgLeKhVaGdSaAaKqPpGlLcQvKvVvVlDvVcLc...
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
4KNI_1_k12
0
-3.9
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s17
P04818
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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EVKLVESGGGLVKPGGSLKLSCAASGFIFSNYAMSWVRQTPEKRLEWVATISGGGRNIYSLDSVKGRFTFFRDNARNTLYLQMSSLRSEDTAMYFCSRENYGSSFTYWGQGTLVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR
4P3D_2_k12
0
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176
P42212
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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VLSGGELDKWEKIRLRPGGKKQYKLKHIVWASRELERFAVNPGLLETSEGCRQILGRLQPSLQTGSEELRSLYNTIAVLYCVHQRIDVKDTKEALDKIEEEQNKVLSGGELDKWEKIRLRPGGKKQYKLKHIVWASRELERFAVNPGLLETSEGCRQILGRLQPSLQTGSEELRSLYNTIAVLYCVHQRIDVKDTKEALDKIEEEQNKSKVLSGGELDKWEKIRLRPGGKKQYKLKHIVWASRELERFAVNPGLLETSEGCRQILGRLQPSLQTGSEELRSLYNTIAVLYCVHQRIDVKDTKEALDKIEEEQNKS
7JXS_3_k12
0
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s771
Q14416
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CC1=C2CC=C(c3ccc(OCC4CCC4)c(CN)c3)C=C2NC(N)=C1
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6PO5_3_k12
1
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67798
L0DSL2
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NCCCCCC(N)=O
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6NIC_4_k12
2
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s672
P02945
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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
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DPLDHLADKLFHSMGSDGVYARTALYESIVERLAALITSHREAGTEALRFPPVMSRAQLEKSGYLKSFPNLLGCVCGLHGTEREINAAVSRFDAGGDWTTSLSPADLVLSPAACYPVYPIAASRGPLPKGGLRFDVAADCFRREPSKHLDRLQSFRMREYVCIGTPDDVSDFRERWMVRAQAIARDLGLTFRVDYALKFELLIPLRSEEQPTACMSFNYHREHFGTTWGIQDANGEPAHTGCVAFGMDRLAVAMFHTHGTDLSAWPAKVRDILGLQ
3PZC_1_k12
1
-8.2
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445929
Q9Y2J2
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1KCC_1_k12
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174
Q9UIF8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PC9_1_k12
0
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s691
Q3Z3M7
[C@@H1][Branch2][Ring1][S][CH2][OH0][S@][Branch2][Ring1][Ring2][NH0][Branch1][S][CH0][=Branch1][C][=OH0][C@H1][Branch1][Ring2][CH2][OH0][H][NH0][Branch1][C][H][H][H][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch...
NC1=C2NCN([C@@H]3O[C@@H](COS(O)(O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]3O)C2NCN1
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MLDPNLLRNEPDAVAEKLARRGFKLDVDKLGALEERRKVLQVKTENLQAERNSRSKSIGQAKARGEDIEPLRLEVNKLGEELDAAKAELDALQAEIRDIALTIPNLPADEVPVGKDENDNVEVSRWGTPREFDFEVRDHVTLGEMHSGLDFAAAVKLTGSRFVVMKGQIARMHRALSQFMLDLHTEQHGYSENYVPYLVNQDTLYGTGQLPKFAGDLFHTRPLEEEADTSNYALIPTAEVPLTNLVRGEIIDEDDLPIKMTAHTPCFRSEAGSYGRDTRGLIRMHQFDKVEMVQIVRPEDSMAALEEMTGHAEKVLQLLG...
6R1M_1_k12
1
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8200
O94753
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6NUB_5_k12
0
-4.7
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53932567
P02945
[C@H1][Branch2][Ring1][#C][CH2][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][Branch2][Ring1][=C][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][C...
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
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5B6Z_7_k12
2
-5.2
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174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GSISFHLPVNSRKCLREEIHKDLLVTGAYEITDQSGGAGGLRTHLKITDSAGHILYAKEDATKGKFAFTTDMFEVCFESKGTGRIPDQLVILDMKHGGSISFHLPVNSRKCLREEIHKDLLVTGAYEITDQSGGAGGLRTHLKITDSAGHILYAKEDATKGKFAFTTEDMFEVCFESKGTGRIPDQLVILDMKHG
5AZY_1_k12
0
-3.1
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445395
Q9HX08
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MSGPERITLAMTGASGAQYGLRLLDCLVQEEREVHFLISKAAQLVMATQTDVALPAKPQAMQAFLTEYCGAAAGQIRVFGQNDWMAPPASGSSAPNAMVICPCSTGTLSAVATGACNNLIERAADVALKERRPLVLVPREAPFSSIHLENMLKLSNLGAVILPAAPGFYHQPQSVEDLVDFVVARILNTLGIPQDMLPRWGEQHLVS
4ZAG_3_k12
2
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12391
P83791
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCC
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4H13_8_k12
0
-4.3
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8QDE_3_k12
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444205
Q07FI5
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6Q18_1_k12
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28345692
P83467
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6MYJ_2_k12
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3715
P28845
[NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][Branch2][CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Ring2][Ring1][=Branch2][CH3]
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
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YTRVVWCAVGPEEQKKCQQWSQQSGQNVTCATASTTDDCIVLVLKGEADALNLDGGYIYTAGKCGLVPVLAENRKSSKHSSLDCVLRPTEGYLAVAVVKKANEGLTWNSLKDKKSCHTAVDRTAGWNIPMGLIVNQTGSCAFDEFFSQSCAPGADPKSRLCALCAGDDQGLDKCVPNSKEKYYGYTGAFRCLAEDVGDVAFVKNDTVWENTNGESTADWAKNLKREDFRLLCLDGTRKPVTEAQSCHLAVAPNHAVVSRSDRAAHVEQVLLHQQALFGKNGKNCPDKFCLFKSETKNLLFNDNTECLAKLGGRPTYEEYL...
3IB1_2_k12
2
-6.5
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439709
P03366
[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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5TXN_2_k12
0
-4.8
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s580
P55245
[CH0][=CH1][CH0][=CH0][Branch2][Ring1][=Branch2][CH1][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Ring1][#C][=OH0][NH0][Branch1][C][H][CH1][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][Branch1][CH2][CH2][OH0]...
NC1NC(=O)c2cc3c(cc2N1)NC(NCCc1ccc(CCO)cc1)N3
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DRPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSLTKQSEEGVTFKSHSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHH...
5JXQ_2_k12
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6KFD_2_k12
0
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6ERN_1_k12
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s998
P22392
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4AVH_1_k12
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s684
P23905
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][C][CH2][NH0][Branch1][C][H][C@H1][Branch1][Ring2][CH2][OH0][H][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][N]
CC1NC=C(COP(=O)(O)O)C(CN[C@H](CO)C(=O)O)=C1O
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DYKAFDPELWNAIDAEAERQQNNIELIASENVVSKAVMAAQGTLLTNKTAEGYPGKRYYGGTAVIDVVETLAIERAKKLFGAKFANVQPHSGSQANAAVYMSLIQPGDTVMGMDLSAGGHLTHGAPVSFSGKTYNFVSYNVDKESELLDYDAILAQAKEVRPKLIVAGASAYSRIIDFAKFREIADAVGAYLMVDMAHIAGLVASGHHPSPVPYAHVTTTTTHKTLRGPRGGLILTDDEDIAKKLNSAVFPGLQGGPLEHVIAAKAVALKEALDPAFKEYGENVIKNAAAMADVFNQHPDFRVISGGTNNHLFLVDVTKV...
6TGH_2_k12
1
-7.5
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753
O97776
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKNVVGARRSSWRVVSSIEQKTEGAEKKQQMAREYREKIETELRDICNDVLSLLEKFLIPNASQAESKVFYLKMKGDYYRYLAEVAAGDDKKGIVDQSQQAYQEAFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAELDTLSEESKDSTLIMQLLRDNLTLWTSMDKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKNVVGARRSSWRVVSSIEQKTEKKQQMAREYREKIETELRDICN...
6FN9_3_k12
0
-2.8
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8117
Q45584
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6ZW9_2_k12
0
-3.7
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176
Q24451
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3IW3_1_k12
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174
P18670
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4MG8_2_k12
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154815542
P00157
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6ZFS_4_k12
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8200
Q9PPB4
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7KLT_6_k12
0
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679
Q5HHS1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6SRH_1_k12
0
-1.9
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439680
P16213
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3D2U_2_k12
0
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1567
Q0IIG7
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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GNKICQFKLVLLGESLVGKSSLVLRFVKGQFHEFQESTIGAAFLTQTVCLDDTTVKFEIWDTAGQERYHSLAPMYYRGAQAAIVVYDITNEESFARAKNWVKELQRQASPNIVIALSGNKADLANKRAVDFQEAQSYADDNSLLFMETSAKTSMNVNEIFMAIAKKL
1N6R_1_k12
0
-1.9
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58719496
P26281
[CH3][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Ring1][Branch2][H]
CC1NNNN1
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MGPGFDFAQAIMKKNTVIARTEKGEFTMLGVYDRVAVIPTHASVGEIIYINDVETRVLDACALRDLTDTNLEITIVKLDRNQKFRDIRHFLPRCEDDYNDAVLSVHTSKFPNMYIPVGQVTNYGFLNLGGTPTHRILMYNFPTRAGQCGGVVTTTGKVIGIHVGGNGAQGFAAMLLHSYFTD
7GQ4_1_k12
0
-3.3
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445318
P44849
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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KREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFI...
2QEI_1_k12
2
-5
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445318
O26232
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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6NLE_5_k12
0
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174
P00698
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5CBU_2_k12
0
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8117
Q9H1K1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4L33_2_k12
0
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447053
P21836
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1MAA_4_k12
0
-3.9
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445318
Q9YHT1
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CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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3GCV_2_k12
2
-5.6
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176
Q5AWB7
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6HPF_1_k12
0
-2.9
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3559
P60026
[NH0][Branch2][Ring1][Ring1][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][CH2][CH2][C@][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][Branch1][Ring1][OH0][H][CH2][CH2][Ring2][Ring1][O]
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
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6LUQ_1_k12
1
-10.3
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753
P04693
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4MZY_1_k12
0
-3.4
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445184
P22832
[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
AdTvLvDvSvWvLlSvNvElAlTvVvAlRvTlAlIqLqNlNqIaGdAdDpGrAvWlVqSpGpAaDhSfGlIaVrVfAqSfPsSdTcDvNqPpDhYrFqYwTgWfTlRqDlSsGlLlVlIlKlTlLvVlDlLvFcRvNvGpDpTvDvLcLvSrTsIvEvHrYnIlSqSlQlAlIlIlQcGaVaSaNePvSlGgDgLlSqSrGrGsLqGqEcPtKiFaNhVsDhEsThAyYdThGdSdWfGqRdPgQhRlDlGrPlAlLsRnAlTsAsMlIlGsFvGlQvWvLcLlDvNvGvYvTlScAcAnTlEaIrVnWlPqLsVnRlNs...
ATLDSWLSNEATVARTAILNNIGADGAWVSGADSGIVVASPSTDNPDYFYTWTRDSGLVIKTLVDLFRNGDTDLLSTIEHYISSQAIIQGVSNPSGDLSSGGLGEPKFNVDETAYTGSWGRPQRDGPALRATAMIGFGQWLLDNGYTSAATEIVWPLVRNDLSYVAQYWNQTGYDLWEEVNGSSFFTIAVQHRALVEGSAFATAVGSSCSWCDSQAPQILCYLQSFWTGSYILANFDSSRSGKDTNTLLGSIHTFDPEAGCDDSTFQPCSPRALANHKEVVDSFRSIYTLNDGLSDSEAVAVGRYPEDSYYNGNPWFLCT...
1GLM_1_k12
0
-3.4
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753
Q8I6U4
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MNYEEVIKKYDHAAYDWRLHSGVTPVKDQKNCGSCWAFSSIGSVESQYAIRKNKLITLSEQELVDCSFKNYGCNGGLINNAFEDMIELGGICPDGDYPYVSDAPNLCNIDRCTEKYGIKNYLSVPDNKLKEALRFLGPISISVAVSDDFAFYKEGIFDGECGDQLNHAVMLVGFGMKEIVNPLTKKGEKHYYYIIKNSWGQQWGERGFINIETDESGLMRKCGLGTDAFIPLIE
3BPF_1_k12
0
-3.1
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445395
P11838
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH0][Branch1]...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
GdAqMvDvYdSvLvVsKvAvLcQqTvAvQqQfNwFkVfIkSfDfPpSvIpPpDqNgPfItVpYdAtShQpGnFvLcTvLvTqGvYdAdLpSvEvVgLgGpRdNhCpRcFqLfQdGdPdEqTwDdPvKvAqVvEvKqVvRvKvGcLvEvRvGqEhDwTdTwVaVwLtLwNtYaRhKpDvGgSdTiFfWiNwQgLkFiIkAhAfLdRaDdGpEvGgNdVgVgNmYiLmGiVgQtCdKtVdSdEpDvYvAnKvAvFvLvKvNvEd
GAMDYSLVKALQTAQQNFVISDPSIPDNPIVYASQGFLTLTGYALSEVLGRNCRFLQGPETDPKAVEKVRKGLERGEDTTVVLLNYRKDGSTFWNQLFIAALRDGEGNVVNYLGVQCKVSEDYAKAFLKNE
6I20_1_k12
1
-10.9
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6503
Q57834
[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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PDQFRAIIESPEGAGHVGYQYRRNTGSTMRMVSDVLDERVSLWDFHCDPSGNVIQPGPNVDSRQYLQAAIDYVSSNGGGTITIPAGYTWYLGSYGVGGIAGHSGIIQLRSNVNLNIEGRIHLSPFFDLKPFQVFVGFDNGDPASSGNLENCHIYGHGVVDFGGYEFGASSQLRNGVAFGRSYNCSVTGITFQNGDVTWAITLGWNGYGSNCYVRKCRFINLVNSSVNANHSTVYVNCPYSGVESCYFSMSSSFARNIACSVQLHQHDTFYRGSTVNGYCRGAYVVMHAAEAAGAGSYAYNMQVENNIAVIYGQFVILGSD...
4XON_2_k12
0
-2.7
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79025
P07711
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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4BMB_1_k12
0
-4.6
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753
P18031
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdAdHqSpPdPpGpHdHaSwVdTkGdRcPdSdVpNpGpLvAdLhAiEdYiVgIgYdRdGpEvQpAdYdPpEdYdLdIdTdYdQdIdMdRdPdEd
MAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
4L09_2_k12
0
-2.9
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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174
Q13449
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6EG0_7_k12
0
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s542
P00968
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COc1cc(CN(C)C2=CC3=C(NC2)N[C@@H](N)NC3N)cc(OC)c1
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1LY4_2_k12
1
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s579
Q66A90
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COCCOC=COCCOCCOCCOCCOC=COCCOCCOCCO
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4ESE_3_k12
0
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311
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1Y4A_1_k12
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174
P19139
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8C6L_1_k12
0
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5288845
P03952
[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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GITGTWYNQLGATFIVTAGADGALTGTYESNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSGITGTWYNQLGATFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVK
1N9Y_2_k12
2
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5255123
Q05603
[NH0][Branch1][C][H][CH2][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][Ring1][O]
O=C(O)C1=CC=CNC1
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4KQI_3_k12
2
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s913
Q8CM25
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8SG0_3_k12
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s216
Q55434
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6XHG_1_k12
1
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8172
Q8IXJ6
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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RLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGLGGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQKERLLDELTLEGVARYMQSERCR...
3ZGV_4_k12
0
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20562952
P39597
[CH2][Branch1][=N][CH2][CH2][CH2][CH2][CH2][C@@H1][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCCC(O)O
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2AF9_3_k12
2
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s582
P22557
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7NOT_2_k12
1
-10.7
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753
O14965
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OCC(O)CO
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5HNV_1_k12
0
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753
P02945
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4HYV_2_k12
0
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176
Q9KEI9
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4QFI_1_k12
0
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