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
284
P08482
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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5L9H_3_k12
0
-2
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s735
P0A6L3
[CH2][Branch2][Ring1][=Branch2][CH2][CH2][NH0][Branch2][Ring1][C][CH0][=Branch1][C][=OH0][CH1][=CH1][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][Ring1][#Branch1][H][CH2][C@@H1][CH2][CH2][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][Ring1][=C]
O=C(C=CC1=CNCC=C1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
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4O1D_2_k12
1
-9.9
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s699
A0A397HK53
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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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HMIIIKLGGSVISDSFHRHIVEQIAEEIAQFYPDESFILVHGGGSFGHPNAREYKITEGLVGDVDRKRIGFSKTHQAMLKLNDLIIQTFLEKGLPAYSVSSSSIFLLENKEVVYGELEILRKLLELKFIPVLFGDTAIALDKGIDILSGDQIVSYLAKMLKPSKVIFLMDVDGIYDRNPKERDAKLIEELNVEEIRHLLESGIGNKLREALKIAKHSEVYFINGKVKENLGKAIRGEKVGTRLRKLE
8U0M_2_k12
1
-7.2
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174
P23526
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5W49_2_k12
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8172
534353
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4F7A_3_k12
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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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5SWM_2_k12
0
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64960
Q59288
[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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1QJW_6_k12
2
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176
P00880
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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8SVE_2_k12
0
-2.5
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679
P0C0Y9
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7GQA_2_k12
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1222822
P0DTC1
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COC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc2c1CCCCC2
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8TV6_2_k12
1
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s42
P33650
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)O[P@](N)(=O)O)[C@@H](O)[C@H]1O)CN2
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4R98_1_k12
1
-8.9
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s801
P04585
[CH3][CH0][=CH0][C@H1][Branch2][Ring1][N][NH0][Branch1][=Branch1][C@@H1][CH2][CH2][Ring1][Ring1][CH0][=CH0][Branch1][=Branch2][CH0][=Branch1][C][=OH0][NH0][Ring1][O][H][CH1][=CH1][CH2][NH0][Ring1][#Branch2][H][NH0][Branch1][C][H][CH1][=CH1][Ring2][Ring1][=Branch1]
CC1=C2NC(=O)C3=C(NCC=C3)N(C3CC3)[C@@H]2NC=C1
PdIfEdTeVdPdVwKdLwKaPpGpMdDdGfPaKqVdKdQaWdPdLaTdEvEvKfIlKvAqLvVvEvIvCvTvEvMvEvKvEvGvKfIkSdKfIdGdPpEvNfPrYhNaTwPyVkFtAwIdKaKpKdDvSdTpKgWiRdKiLdVtDaFpRpEpLnNqKvRgTiQdDaFdWdEdVfQpLpGdIdPaHdPqAqGlLdKaKfKfKpSaVkTfVkLwDfVwGdDcAlYqFsSlVaPfLyDpEpDvFvRqKsYsTqAkFyTwIrPcSdIpNdNdEvTdPdGtItRiYmQtYgNgVtLgPhQpGpWhKrGcSrPsAvIvFsQvSvSr...
PIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLAKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSK...
1VRT_1_k12
1
-10.6
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174
Q9L4P2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdSfEdIaEkLaVwFeRfPaHpPpTpLqMdEdKdDpDdSdAtQdTiRdYiIdKtThSyGqNqAqTfVlDfHvLvSqKlYvLvAqVlRvLlAcLvEvEvLvRpSdKpGpEpSdNdQdMhNdLnDvTpArSgEsKlQfYkTwIkYwIaAaTaApSvGrQdFtTdVtLdDdGrSnFhSgLnEnLrVcScEvKpYgWvKpVdNpKdPrMgEyLmYyYmAdPtTdKd
ASEIELVFRPHPTLMEKDDSAQTRYIKTSGNATVDHLSKYLAVRLALEELRSKGESNQMNLDTASEKQYTIYIATASGQFTVLDGSFSLELVSEKYWKVNKPMELYYAPTK
3IXS_1_k12
0
-3.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s98
P54687
[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
VdGaTaFeKaAqKvDlLeIdVeTdPdAdTpIdLfKdEdKaPdDaPlNvLaVaFpGpTpVdFfTgDqHwMkLkTkVwEkWaSfSlEvFpGgWiEdKyPiHyIiKyPgLdQdNdLdSdLaHqPpGqSfScAcLvHpYpAqVlEkLfFkEfGkLwKwAwFaRlGfVpDvNrKfItRkLtFfQqPlNvLvNrMlDvRqMvYqRvSqAcVvRvAsTlLhPdVhFhDdKsEvErLvLvEvCnIvQvQvLnVcKvLvDvQvEvWnVqPdYpSdTlSqAkStLkYmIkRmPwTmFkIgGaTrEaPnSdLnGdVdKdKrPgTrKiAiLm...
VGTFKAKDLIVTPATILKEKPDPNLVFGTVFTDHMLTVEWSSEFGWEKPHIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRMYRSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPTFIGTEPSLGVKKPTKALLFVLLSPVGPYFNPVSLWANPKYVRAWKGGTGDCKMGGNYGSSLFAQCEAVDNGCQQVLWLYGEDHQITEVGTMNLFLYWINEDGEEELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALEGNRVREMFGSGTACVVCPVSDILYKG...
2COI_1_k12
2
-7
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819572
Q01469
[NH0][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][Ring1][N][=OH0]
CN1C(=O)c2ccccc2[C@@H]1O
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TPVEEAQQKTIEAITKAINYMAKRRIGALLTIERDTGMGDYIETGIPLNAKVSSELLINIFIPNTPLHDGAVIMKNNEIAAAACYLPLSESPFISKELGTRHRAAVGISEVTDSLTIIVSEETGGVSVAKNGDLHRELTEEALKEMLEAEFK
8OGV_1_k12
2
-5.9
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753
Q9Y233
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdLpMdQaFqTdLdPdVvRvLcCnKpEqIlElLpFlHqFdDqIpGdPdFpEpNvMcWlPlGsIsFlVvYnMlVlHcRvSlCqGrTpSpClFfEdLpEqKlLsCsRqFlIlMvSvVqKqKvNqYaRdRpVaPlYaHlNhWqKsHlAlVsTqVlAlHsCnMlYsAnIlLsQvNlNvHvTpLlFdTdDsLlElRsKvGqLlLsIlAlCsLnCqHlDqLgDnHpRpGlFaSdNlSvYlLcQvKlFvDvHpPpLlAcAvLvYdSvTpSlTsMrElQvHvHsFlSvQvTsVvSvIsLcQpLpEpGsHnNvIrFcSvTpLpSpSpSv...
GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEEQGLMQFT...
5SEL_2_k12
0
-3.2
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753
P31723
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdNlQvAvKlAlDvAvVlKvEvAqFlQvHlAqWvNqGlYfMvKvYaApFpPpHaDqEgLaTlPfVpSvNsGhHyAdDhSpRaNqGgWlGrAqSlAlVlDlAqLqSlTvAcVlIvMsGlKpAlDvVsVnNvAvIsLlEvHsVlAvDpIdDdFlSlKdTgSdDdTkVhSfLqFqEvTcTqIqRrYqLlAlGsMlLqSlGnYlDcLcLcQvGpPqArKvNpLsVdDdNdQvDvLsIsDvGvLsLlDvQvSsRvNvLnAcDvVlLvKvFvAqFqDvTfPqSqGlVqPgYaNrNiIaNdIsTvSvHrGdNgDdGpAdTqTkNaGw...
SNQAKADAVKEAFQHAWNGYMKYAFPHDELTPVSNGHADSRNGWGASAVDALSTAVIMGKADVVNAILEHVADIDFSKTSDTVSLFETTIRYLAGMLSGYDLLQGPAKNLVDNQDLIDGLLDQSRNLADVLKFAFDTPSGVPYNNINITSHGNDGATTNGLAVTGTLVLEWTRLSDLTGDEEYAKLSQKAESYLLKPQPSSSEPFPGLVGSSININDGQFADSRVSWNGGDDSFYEYLIKMYVYDPKRFETYKDRWVLAAESTIKHLKSHPKSRPDLTFLSSYSNRNYDLSSQHLTCFDGGSFLLGGTVLDRQDFIDFGL...
2RI9_5_k12
0
-4
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s478
Q51973
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][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][Branch1][NH0][CH2][CH0][Branch1][O][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][=C...
NC1=C2NCN([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
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LKAPVVVLGAGLASVSFVAELRQAGYQGLITVVGDEAERPYDRPPLSKDFMAHGDAEKIRLDCKRAPEVEWLLGVTAQSFDPQAHTVALSDGRTLPYGTLVLATGAAPRALPTLQGATMPVHTLRTLEDARRIQAGLRPQSRLLIVGGGVIGLELAATARTAGVHVSLVETQPRLMSRAAPATLADFVARYHAAQGVDLRFERSVTGSVDGVVLLDDGTRIAADMVVVGIGVLANDALARAAGLACDDGIFVDAYGRTTCPDVYALGDVTRQRNPLSGRFERIETWSNAQNQGIAVARHLVDPTAPGYAELPWYWSDQGA...
2YVG_1_k12
1
-10.6
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444205
P49187
[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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4X83_1_k12
0
-4.4
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s731
P27598
[CH1][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH0][Ring1][=Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Branch1][=Branch1][C@H1][Branch1][C][CH3][CH3][=CH1][Ring1][O]
CC(C)c1cc2c(N)cccc2c(=O)[nH]1
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GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
4UVP_3_k12
1
-9.7
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s113
P30291
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17472
A2RI47
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OCCOCCOCCOCCOCCOCCO
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4MUU_5_k12
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174
P02699
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5MG0_1_k12
0
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753
P13988
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3C3Q_1_k12
0
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445184
Q8I566
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5HMG_2_k12
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4369043
Q46389
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CN1C2=C(NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)NC(N)NC2=O
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2YCJ_2_k12
1
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s945
Q91YT7
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CC1=C2N=CNC(NC3CC3)=C2NN1
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7Z8W_2_k12
2
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444205
C0HK20
[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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2AR6_1_k12
2
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70931
P9WPQ5
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOC
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SSMSYSWTGALITPCGPEEEKLPINPLSNSLLRYHNKVYCTTSKSASQRAKKVTFDRTQVLDAHYDSVLKDIKLAASKVSARLLTLQQACQLTPPHSARSKYGFGAKEVRSLSGRAVNHIKSVWKDLLEDPQTPIPTTIMAKNEVFCVDPAKGGKKPARLIVYPDLGVRVCEKMALYDITQKLPQAVMGASYGFQYSPAQRVEYLLKAWAEKKDPMGFSYDTRHFDSTVTERDIRTEESIYQACSLPEEARTAIHSLTERLYVGGPMFNSKGQTCGYRRCRASGVLTTSMGNTITCYVKALAACKAAGIVAPTMLVCGDD...
4WTJ_3_k12
0
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753
Q9SA85
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HHHHHKRKGIILAGGSGTRLHPATLAISKQLLPVYDKPMIYYPLSTLMLAGIREILIISTPQDTPRFQQLLGDGSNWGLDLQYAVQPSPDGLAQAFLIGESFIGNDLSALVLGDNLYYGHDFHELLGSASQRQTGASVFAYHVLDPERYGVVEFDQGGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSPRGELEITDVNRAYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLENRQGLKVACPEEIAYRQKWIDAAQLEKLAAPLAKNGYGQYLKRLLTETVYMKRKGIILAGGSGTRLHPATLAI...
3ZLL_3_k12
0
-3.6
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64689
P04746
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3OLG_1_k12
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445395
O95696
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7T6C_5_k12
1
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s530
Q53552
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CCNc1cc(C(=O)N[C@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1
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2VJ7_1_k12
1
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126410
Q07982
[CH0][=Branch1][C][=OH0][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][Se][H]
O=C(Nc1ccccc1)c1ccccc1[SeH]
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ATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQ
5O40_1_k12
2
-5.5
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753
P56817
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3P8H_1_k12
0
-2.8
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s653
Q99289
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5W5W_1_k12
1
-9
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753
P52895
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6CF0_1_k12
0
-2.4
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174
Q07820
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6U65_1_k12
0
-2.8
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s511
Q7Z5P4
[CH1][=CH0][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][CH0][=Branch2][Ring2][Ring2][=CH0][Branch1][P][CH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2][NH0][Branch1][C][H][NH0][Ring1][S][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=...
Oc1ccc(C2=C3C=CC=C(C(F)(F)F)C3N(Cc3ccccc3)N2)c(O)c1
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SLALSLTADQMVSALLDAEPPILYSEYDSMMGLLTNLADRELVHMINWAKRVPGFVDLTRHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPSYDLLLEMLDAH
3OS8_1_k12
1
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174
Q8C9A2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4ACK_1_k12
0
-2.3
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s573
Q3YY33
[CH1][Branch2][Ring1][Ring1][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][OH0][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring1][N][NH0][Branch1][C][H][CH0][=CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Ring2][Ring1][Ring2][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(O)COc1ccc(C2NC(=O)c3ccccc3N2)cc1
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4BUS_2_k12
1
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439709
P00415
[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
SdRvIqEqRvElQlHvHqLlIlEvSlIvElKvSqTlQvYvMcAlKvRvRlIfGkAaLkIeSkVeAaRdDdTqGdMdDdDvYfIkEaTaGdIaPfLdNqAaKaIgShSnQvLvLrInNvIqFrIdPpNpTdPpLfHnDqGaAyVfIyIhKyGrNgEgIrAgSgAtAnSmYfLgPdLfSdDpSdPpFpLpSdKpEpLdGdTrRsHvRrArAqLlGrInSqEcVpThDqSiIkTmIwViVqSgEsEvTrGrGfIiSwLiTdKhGnGnEdLiFdRtDrVdSdEsEvErLsHsKvIvLsLcKvEsLrVrTvVvTd
SRIEREQHHLIESIEKSTQYMAKRRIGALISVARDTGMDDYIETGIPLNAKISSQLLINIFIPNTPLHDGAVIIKGNEIASAASYLPLSDSPFLSKELGTRHRAALGISEVTDSITIVVSEETGGISLTKGGELFRDVSEEELHKILLKELVTVT
6HVM_1_k12
0
-4.8
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154861447
P19550
[NH0][Branch2][Ring1][N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][FH0][=CH1][CH1][=CH0][Ring1][=N][Ring1][#Branch1][Branch1][C][H][CH2][CH2][OH0][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cc(F)ccc12
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSvEvDqMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAqGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQaPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwItKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDrCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GBJ_2_k12
1
-7.7
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6914565
P80030
[ClH0][CH0][=CH1][CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][H][=CH1][CH1][=CH0][Ring1][O][OH0][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH0][Ring1][#Branch1][OH0][H]
CNC(=O)c1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
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1ZXB_2_k12
1
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174
L7WU85
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4Y4Z_4_k12
0
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444205
O95497
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7SLX_1_k12
0
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s32
Q0P9C4
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6HRC_1_k12
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445184
Q66S17
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8JEB_2_k12
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s81
Q9LBG2
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1ZEM_1_k12
1
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753
P39651
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2Q14_3_k12
0
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s74
P54398
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5KJF_2_k12
1
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137348625
P08397
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RVIRVGTRKSQLARIQTDSVVATLKASYPGLQFEIIAMSFTKELEHALEKNEVDLVVHSLKDLPTVLPPGFTIGAICKRENPHDAVVFHPKFVGKTLETLPEKSVVGTSSLRRAAQLQRKFPHLEFRSIRGNLNTRLRKLDEQQEFSAIILATAGLQRMGWHNRVGQILHPEECMYAVGQGALGVEVRAKDQDILDLVGVLHDPETLLRCIAERAFLRHLEGGCSVPVAVHTAMKDGQLYLTGGVWSLDGSDSIQETMQATIHVPAQHEDGPEDDPQLVGITARNIPRGPQLAAQNLGISLANLLLSKGAKNILDVARQL
7CD0_1_k12
1
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1VBI_2_k12
0
-2.9
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444205
P06820
[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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1NN2_1_k12
0
-3.7
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O82413
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[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3AHC_1_k12
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7XWV_3_k12
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753
Q8Y8D7
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5DHS_1_k12
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P49844
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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SHMCLVCSDEASGCHYGVLTCGSCKVFFKRAVEGQHNYLCAGRNDCIIDKIRRKNCPACRYRKCLQAGMNLEAR
3G6P_1_k12
0
-2.2
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s17
B2VBI7
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OCCN1CCN(CCS(O)(O)O)CC1
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5F15_2_k12
0
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1567
P0C6Q2
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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3LKT_1_k12
0
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8117
Q8DIF8
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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2X02_1_k12
0
-2.9
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3893
P28039
[CH2][Branch1][#Branch2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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5W78_2_k12
0
-4.7
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s68
Q9M5K3
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MYDLLVIGAGPGGYVAAIRAAQLGMKVGVVEKEKALGGTCLRVGCIPSKALLETTERIYEAKKGLLGAKVKGVELDLPALMAHKDKVVQANTQGVEFLFKKNGIARHQGTARFLSERKVLVEETGEELEARYILIATGSAPLIPPWAQVDYERVVTSTEALSFPEVPKRLIVVGGGVIGLELGVVWHRLGAEVIVLEYMDRILPTMDLEVSRAAERVFKKQGLTIRTGVRVTAVVPEAKGARVELEGGEVLEADRVLVAVGRRPYTEGLSLENAGLSTDERGRIPVDEHLRTRVPHIYAIGDVVRGPMLAHKASEEGIAA...
2YQU_2_k12
1
-14.1
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s194
P16094
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MKKIAVLTSGGDSPGMNAAVRAVVRTAIYNEIEVYGVYHGYQGLLNDDIHKLELGSVGDTIQRGGTFLYSARCPEFKEQEVRKVAIENLRKRGIEGLVVIGGDGSYRGAQRISEECKEIQTIGIPGTIDNDINGTDFTIGFDTALNTIIGLVDKIRDTASSHARTFIIEAMGRDCGDLALWAGLSVGAETIVVPEVKTDIKEIADKIEQGIKRGKKHSIVLVAEGCMTAQDCQKELSQYINVDNRVSVLGHVQRGGSPTGADRVLASRLGGYAVDLLMQGETAKGVGIKNNKIVATSFDEIFDKFDYSLYELANKLSI
5XZ6_1_k12
1
-9.2
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1243054
P97438
[OH0][=CH0][Branch2][Ring1][C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH0][Ring1][#Branch1][ClH0][CH0][=CH1][CH1][=CH0][Branch1][=N][NH0][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH3][CH1][=CH1][Ring1][N]
CS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1
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SDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAAINAGSHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFIKWNVSQTKIRIISTIIFILFGCVLFVALPAVIFKHIEGWSALDAIYFVVITLTTIGFGDYVAGGSDIEYLDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAEWTANV
6W88_3_k12
1
-10.1
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174
Q14145
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVATATWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTMEPSRRLIYTAGGYFRQSLSYLEAYNPSDGTWLRL...
8PKU_1_k12
0
-2.3
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753
O15305
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7O58_1_k12
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174
P0DOX8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8OXX_1_k12
0
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16066144
P37231
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3LMP_1_k12
1
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s159
P0C0Y7
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8C87_8_k12
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90655273
Q6P9V9
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OS(O)(O)CCN1CCOCC1
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5S5A_2_k12
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s85
P52895
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][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][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
TdFdIdSdRpFdAdPlDpQdPwRdKfGlAlDlIvLqVvEvAlLcEvRvQvGvVaEqTeVaFeAeYePdGdGpAqScMvElInHvQvAsLvTvRvSdSpSrIyRhNyVqLyPfRpHfElQlGlGrVlFlAlAlEqGlYlAcRlSqSfGvKaPeGrIeCyIeAfTeSaGaPrGrAlTvNsLcVqSlGsLlAlDlAqLaLqDlSlVtPqLyVeAyIeTyGgQaVaPaRpRvMcIaGpTvDpAdFvQsEhTdPpIsVqEvVvTcRvSvIsTwKlHeNeYeLeVdMpDaVsEqDcIsPlRqIvIsEvEvAsFnFcLqAqTrSpGq...
TFISRFAPDQPRKGADILVEALERQGVETVFAYPGGASMEIHQALTRSSSIRNVLPRHEQGGVFAAEGYARSSGKPGICIATSGPGATNLVSGLADALLDSVPLVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVMDVEDIPRIIEEAFFLATSGRPGPVLVDVPKDIQQQLAIPNWEQAMRLPGYMSRMPKPPEDSHLEQIVRLISESKKPVLYVGGGCLNSSDELGRFVELTGIPVASTLMGLGSYPADDELSLHMLGMHGTVYANYAVEHSDLLLAFGVRFDDRVTGKLEAFASRAKIVHIDIDSAEIGKNK...
7U1U_1_k12
1
-13.1
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8146
P11609
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCO
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KQYAWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFLVNLSLADVLATAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRALGSILGIWAVSLAIMVPQAAVMECSSVLPELAARTRAFSVCDERWADDLAPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSAEVKQMRARRKTAKMLMVVVLVFALCYLPISVLNVLKRVFGMFRQASDREAVYAAFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSWWL
6TP6_1_k12
0
-4
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174
P93330
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ENLYFQSMGFETLVVTSEDGITKIMFNRPKKKNAINTEMYHEIMRALKAASKDDSIITVLTGNGDYYSSGNDLTNFTDIPPGGVEEKAKNNAVLLREFVGCFIDFPKPLIAVVNGPAVGISVTLLGLFDAVYASDRATFHTPFSHLGQSPEGCSSYTFPKIMSPAKATEMLIFGKKLTAGEACAQGLVTEVFPDSTFQKEVWTRLKAFAKLPPNALRISKEVIRKREREKLHAVNAEECNVLQGRWLSDECTNAAMGFETLVVTSEDGITKIMFNRPKKKNAINTEMYHEIMRALKAASKDDSIITVLTGNGDYYSSGND...
4U19_1_k12
0
-2.2
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s695
P51449
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5NTP_1_k12
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967
Q02127
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O=C(O)c1cc(=O)[nH]c(=O)[nH]1
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4JS3_2_k12
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s738
P27338
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COc1ccc(N2NNC3=C2NC(N[C@@H]2CCN(C4=CCNC=C4)C2)NC3)cc1
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6YKY_1_k12
1
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5459840
P00918
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2R40_2_k12
1
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444885
P0DTC1
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H]1O
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5WHT_5_k12
0
-4.4
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753
Q07WU7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1QJD_3_k12
0
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s470
P20586
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAGVDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREACGATTVYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSQYYVQVPLSEKVEDWSDERFWTELKARLPSEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPTGAKGLNLAASDVSTLYRLLLKAYREG...
1K0L_1_k12
1
-10.7
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447053
P36837
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4X6D_4_k12
0
-3
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s385
P15180
[C@@H1][Branch2][Ring2][#Branch1][CH2][OH0][S@@][Branch2][Ring1][O][NH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH2][CH2][CH2][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...
NCCCC[C@H](N)C(=O)NS(O)(O)OC[C@@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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7F6W_2_k12
1
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s94
A0A172J1V3
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CCCCCC(=O)N[C@@H]1C(=O)N(C)C2=C1SSC2
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GARSLLMQRLFGSRVTEVLAAMARLDLADAIGDGIADVHDLARSCDLPADGLHRLLRALAGLGMCEESEPGKFALTASGALLRKDHPESVYDFARFHTAPETTRPWTNLEQALRTGRPTFDEHFGSPLYEYMAGHPELSARFAAAMRGESLATADTIAEHYDFSPYRTVTDVGGGDGTLITAILRRHPDLRGTIFETPEIAERAAERVRAAGLHDRCAVVSGDFFDLVPGGADLYLVKSTLHNWDDEHVVRILSSCRTALADRGRLLVIDVVLPDRAEPDPAELNPYVKDLQMLVLLGGRERTRAHLDRLCARAGLVIDR...
8RDO_3_k12
2
-6.8
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s592
P53571
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCN[C@H]43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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MKILVAVKQTAALEEDFEIREDGMDVDEDFMMYDLNEWDDFSLEEAMKIKESSDTDVEVVVVSVGPDRVDESLRKCLAKGADRAVRVWDDAAEGSDAIVVGRILTEVIKKEAPDMVFAGVQSSDQAYASTGISVASYLNWPHAAVVADLQYKPGDNKAVIRRELEGGMLQEVEINCPAVLTIQLGINKPRYASTKPIEEVSLADIGLSANDVGAAQSMSRVRRMYIPEKGRATMIEGTISEQAAKIIQIINEFKSKILVIAEHRRNDLRPVSLELIGAANGLKKSGEDKVVVAVIGSQADAFVPALSVNGVDELVVVKGS...
3CLR_1_k12
1
-12.5
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444205
Q5IS54
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7JOO_2_k12
0
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132473036
P02699
[CH1][=CH0][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][=Branch1][OH0][C@@][Branch1][Ring2][OH0][Ring1][Branch2][CH2][CH2][NH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][Ring2][Ring1][Ring1]
CC(C)[C@H](C(=O)N1CCC2(CC1)Oc1ccccc1O2)c1ccccc1
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6FK9_6_k12
1
-10.8
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6542593
P34205
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CC1=C[C@@H](C)[C@]2(CO)CO[C@@H](c3ccc(O)cc3)[C@H]1[C@H]2C
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1ZKY_1_k12
1
-9.7
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8200
P0A1F6
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6MOI_4_k12
0
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s763
P11838
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7MQK_2_k12
2
-6.5
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753
Q08637
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3VR4_1_k12
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4369116
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1LZX_2_k12
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8117
Q9HX08
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8U8R_2_k12
0
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174
P00698
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6QXW_1_k12
0
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439352
Q9Y697
[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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4GU8_2_k12
0
-3.1
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174
O57947
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3GYA_2_k12
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