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
A2QK82
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ESRTSAPSGCLTVGSDGTYSTIGDALDALGSSTSSACIYVASGTYEEQLTIDYAGDLTLYGETTDTSTYKDNVVTITHTISSPDAGSLDKSATVNVVSDGFSMYNINVENGYGEGAQAVALVGNADQLGFYGCQFSGYQDTLYVKAGTQYYSNCMIEGAVDYIFGDASVWFGECDIVSNGAGAITASSRETSSDSGWYAIDNCNIKAASGVSLTEEVYLGRPWRVLARVIYQNSVLSDIINPKGWTTMADGATPLYYEYNNSGAGSDTSDREYETSISAAVDKTTVLGETWGDWIDRSY
5C1C_1_k12
0
-3
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90655273
O88427
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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KEYRTIKEVVGPLMAVEKVSGVKYEELIEVRMQNGEIRRGQVLEVQEDKAMVQIFEGTSGINYKNSSVRFLGHPLQLGVSEDMIGRVFDGLGRPKDNGPEILPEKYLDINGEVINPIARDYPDEFIQTGISAIDHLNTLVRGQKLPVFSGSGLPHKELAAQIARQATVLDSSDDFAVVFAAIGITFEEAEFFMEDFRQTGAIDRSVMFMNLANDPAIERIATPRMALTAAEYLAYEKGMHVLVIMTDMTNYAEALREISAARREVPGRRGYPGYLYTNLATLFERAGRIRGLKGSVTQIPILTMPEDDKTHPIPDLTGYI...
5ZE9_2_k12
0
-3.8
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444205
Q02127
[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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4DIG_3_k12
0
-4.4
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P9WP15
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2093
P42196
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1JGJ_1_k12
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16750135
P42212
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7Z6X_1_k12
2
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s1111
P07949
[CH0][Branch1][C][CH3][=CH0][Branch1][#C][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH0][Ring2][Ring1][#Branch1][OH0][H]
COc1c(O)c(C)c(CC[C@H](C)CCCC(C)C)c(O)c1OC
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4G74_1_k12
2
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447315
Q02127
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O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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8J7L_1_k12
0
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90655273
Q12718
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OS(O)(O)CCN1CCOCC1
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5PWM_1_k12
0
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444205
I6Y9J2
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3QIB_3_k12
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s156
Q58791
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COC1=CC2NC=CC(c3ccc(C(=O)O)c(C4CCCC4)c3)=C2C=C1
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5UYJ_1_k12
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s191
Q9CAJ0
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4QTA_2_k12
1
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8172
P0DX45
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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EVKKIGITQLVEHPALDATRTGFVKALEKNGFKDGENIDIDFQNAQNDMPTTQSIASKFASDKKDLIFAISTPSAQAAFNATKDIPILITAVSDPVAAGLVKTLEKPGTNVSGTSDFVSVDKGLELLKIFAPKAKTIGVMYNTSEVNSKVQVDALKEYASKNGFKVVEKGITTSNEVNQGISSLVGKIDVLYVPTDNLVASSMPIVSKIATENKIPVIAAESGPVEKGALACQGINYEKLGYKTGEMAVKILNGESVSDMPVATSDDTDIIVNEDILKALGMEKPSNENISYVKTKQ
6HNJ_2_k12
0
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149747430
P02945
[CH1][=Branch1][#C][=CH1][CH0][=Branch1][#Branch2][=CH1][CH2][CH2][CH0][=Branch1][Ring1][=CH1][CH3][CH3][CH3][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC=C(C)CCC=C(C)C=CC1=C(C)CCCC1(C)C
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GRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVAFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFG
3HAS_4_k12
1
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679
Q988B8
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGpKlVqElGlCqMwVkQwVkTaCqGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDcMqLaNpPhNdYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQqArGpNnVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNsPpKsThPfKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKaGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5R82_1_k12
0
-2.1
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753
983198
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
VdRpIpLpGdYdDdPdLaAdSfPlAlLvLlQcVvQvIqPpAaTdPpTlSlLlEvTlAlKvRvGlRqRvEvAlIlDcIlIqTqGvKvDdDlRaVfLeVeIaVeGePaCpSeIdHlDdLlEvAqAvQlEvYvAlLvRlLvKvKvLlScDvEvLlKvGvDhLySrIyIaMyReAhYaLaEaKqPdRdTpTpVdGdWdKgGgLqIqNqDcPsDvVrNpNpTpFrNpInNnKvGsLlQnSvAsRqQnLsFlVsNsLnTsNnIvGsLhPaIyGeSyEeMpLpDdTlIaSsPcQsYnLhAlDsLrVhSaFeGyAeIdGdAqRvTcTl...
VRILGYDPLASPALLQVQIPATPTSLETAKRGRREAIDIITGKDDRVLVIVGPCSIHDLEAAQEYALRLKKLSDELKGDLSIIMRAYLEKPRTTVGWKGLINDPDVNNTFNINKGLQSARQLFVNLTNIGLPIGSEMLDTISPQYLADLVSFGAIGARTTESQLHRELASGLSFPVGFKNGTDGTLNVAVDACQAAAHSHHFMGVTKHGVAAITTTKGNEHCFVILRGGKKGTNYDAKSVAEAKAQLPAGSNGLMIDYSHGNSNKDFRNQPKVNDVVCEQIANGENAITGVMIESNINEGNQGILKYGVSITDACIGWET...
1OF8_2_k12
0
-4.2
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445184
P84751
[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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2ZEY_1_k12
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174
P03305
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1QMY_1_k12
0
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176
P08246
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6F5M_6_k12
0
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62551
P82197
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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3KLT_3_k12
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s604
P35968
[CH1][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][C@@H1][Branch1][=N][NH0][CH2][NH0][Branch1][C][H][CH1][=CH0][Ring1][=Branch1][CH1][=CH2][C@][Branch1][C][CH3][Branch1][C][CH3][OH0][CH0][Ring1][P][=OH0]
C=CC1=CNCN1[C@@H]1c2ccccc2C(=O)OC1(C)C
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6B7F_3_k12
2
-6.6
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5288845
Q01781
[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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1AD2_1_k12
0
-3.7
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8900
P02945
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH3]
CCCCCCC
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4HWL_3_k12
0
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s614
P06239
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1QPE_1_k12
1
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s520
P9WFQ9
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1UXQ_2_k12
1
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s583
Q9H2K2
[C@@H1][Branch2][Ring1][S][CH2][OH0][S@@][Branch2][Ring1][Ring2][NH0][Branch1][S][CH0][=Branch1][C][=OH0][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][SH0][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][B...
NC1=C2NCN([C@@H]3O[C@@H](COS(O)(O)NC(=O)[C@@H](N)CS)[C@@H](O)[C@H]3O)C2NCN1
SdLdSdPvSqAlRvRlVlQcGvAlLcEvTvRlGpFnGnHvLwKdVkVdEqLdPpAwSwTpRlTaAlKvErAvAcQvArVvGvAhEdVqGqQlIeVwKaSwLfVwFkVaGfEdKvGgAiYeLtFeLtVgSgGrKvNfRdLfDdLlGvKqAvTcRvLvVvGvGgPdLiRgQgAqTdPqEvErVlRcEvLfTfGvFaAgIrGsGaVrPfPlVdGsHgNpTdPqLhPaAyYaLyDaEqDsLnLqGvYdPqEkVgWwAyAgGsGrThPrRrAiLiFiRiAdTrPpKvEvLsLcAsLsTrGvAhQhVyAdDnLgKgEpGd
SLSPSARRVQGALETRGFGHLKVVELPASTRTAKEAAQAVGAEVGQIVKSLVFVGEKGAYLFLVSGKNRLDLGKATRLVGGPLRQATPEEVRELTGFAIGGVPPVGHNTPLPAYLDEDLLGYPEVWAAGGTPRALFRATPKELLALTGAQVADLKEG
2Z0X_1_k12
1
-7.3
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s369
Q03181
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][SH0][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
CSC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
GdIdYaYdTfPdKlIqIvVlDvYvIfVlKcKvTfLpKvNdHdDpIcIlKvNpPvYqPfRaIeLeDeIaSaCqGqClGnNsFnLvLvEvVvYlDvIvLqYlDvLvFlEvEvNcIlYvEsLvKvKvKvYdDpEvNvYvWsTdVnDvNcIsHlRqHsIcLqNaYgCyIyYaGyAeDeIqDdEpKvAsIlSvInLnKvDvSvLsTvNlIhKhIrNnLyFyCnCdDnSlLlKpKdKdWdRpYaKaFgDqYeIyVeGyNePdPdYwIdGwHdKvKrLdEdKpKvYvKvKvFvLcLcEvKpYvSvElVqYdKdDdKtAdDiLpYvFl...
GIYYTPKIIVDYIVKKTLKNHDIIKNPYPRILDISCGCGNFLLEVYDILYDLFEENIYELKKKYDENYWTVDNIHRHILNYCIYGADIDEKAISILKDSLTNIKINLFCCDSLKKKWRYKFDYIVGNPPYIGHKKLEKKYKKFLLEKYSEVYKDKADLYFCFYKKIIDILKQGGIGSVITPRYFLESLSGKDLREYIKSNVNVQEIVDFLGANIFKNIGVSSCILTFDKKKTKETYIDVFKIKNEDICINKFETLEELLKSSKFEHFNINQRLLSDEWILVNKDDETFYNKIQEKCKYSLEDIAISFQGIITGCDKAFIL...
8CXS_2_k12
2
-6.8
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753
B9KG20
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EKDFLPLYFGWFLTKKSSETLRKAGQVFLEELGNHKAFKKELRHFISGEKLELVSYFGKRPPGVLHCATKFCDYGKAAGAEEYAQQEVVKRSYGKAFKLSISALFVTPKTAGAQVVLTDQELQLWPSDEGLPPGSRAHVTLGCAADVQPVQTGLDLLDILQQVKGGSQGEAVGELPRGKLYSLGKGRWMLSLTKKMEVKAIFTGYYG
4WDD_1_k12
0
-3.1
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13830686
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8PP9_1_k12
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444205
P12581
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7SEJ_1_k12
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92436657
P18000
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3VJ7_1_k12
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176
Q32ZE1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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YSEQGINNTINISTTSLTNATQLTVIGNNNSVYIGNNCKIVSSNIRLKGNNITLFIADDVEIMGLVCSLHSDCSLQIQAKTTMGNGEITIAEKGKISIGKDCMLAHGYEIRNTDMHPIYSLENGERINHGKDVIIGNHVWLGRNVTILKGVCIPNNVVVGSHTVLYKSFKEPNCVIAGSPAKIVKENIVWGRKMYHSTMYDDPTLNEFYK
2WLG_3_k12
0
-2.8
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8172
P60175
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
TdLaGaNaTdTkSfSkVfIfLwTdNaYdMpDlTfQaYtYwGgEwIkGfIwGaTvPvPtQdTiFfKtVaVqFeDkTqGqSaSfNaVwWeVfPaSaSpKlCaSdRvLvYaTvAlCvVvYlHgKdLhFdDdAqSvDpShSpSfYkKdHdNdGfTcEwLwTwLdRpYpSlGnTiVwSiGfFgLwSiQwDtIwImTgVgGgGpIdTiVfTtQfMiFhGgEhVtTrEdMdPhAcLvPvFrMvLvAdEpFtDgGiVyVqGhMpGfFqIlElQrAyIiGvRsVgThPgIvFlDnNrIvIvSvQvGnVhLaKrEaDsVkFkSwFkYaYa...
TLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFY...
5SXN_4_k12
0
-3.2
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s150
P09622
[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
QdPaIaDeAwDaVeTeVeIeGaSqGaPlGqGrYlVlAlAqIlKlAlAlQvLvGpFtKrTyVeCyIeEdKaNdEpTfLgGhGpTcCcLlNpVlGhCvIqPlSlKlAlLlLqNvNvSlHvYvYlHlMcAqHqGdKcDnFcAvSvRvGvInEdMdSdEdVrRdLdNdLvDvKvMsMlEvQvKsSvTvArVsKvAvLvTrGvGvIsAvHvLsFcKvQvNsKvVyVhHyVhNhGaYhGwKaIaTpGdKlNqQkViTwAgTaKhApDvGgGdTiQyViIyDgTyKqNfIyLeIyAeTqGaSwEdVaTdPdFdPpGaIdTdIaDdEl...
QPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVV...
6I4R_2_k12
1
-14
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4V1R_2_k12
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s157
P18434
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3WYC_2_k12
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s207
O34453
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CC1=CC(=CCc2cc(CCCN)cc(CCC3C=C(C)C=C(N)N3)c2)NC(N)=C1
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4D3K_1_k12
1
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444205
P07339
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4OD9_2_k12
0
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985
P11609
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC(=O)O
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NYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQGKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCEMYPGSESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPHRQLVCHVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAGLACRVKHSSLGGQDIILYW
6C6J_5_k12
1
-7.2
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445929
Q1QUN2
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring2][Ring1][C]
O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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DWRGWNIHVEDYPVSHGMEAFMEEVTEKTGGEIKGKVFHAGVLGSQPDAIEQLRLGIMDFGVFSLGPMGQAVPATNVVSLPFVFKSVPQMYELMDGEPGAALGKALEEKGIVALGYYDAGARSFYNSVKPINTPEDVQGMKVRVMNNDLFVGMIESMGGNATPMAFAEVYQSIKTGVVDGAENNPPSYESTSHFEVAKYYSLTQHLIIPECLCMSKKTFDGLTPEQQEIVKTAGKNSTDLQRKLWGEREAASMKIIMDGGVEVNEIADKSAFQEAMVPVYEKYLAANPEMTDLVNLFRNA
4PF8_1_k12
1
-7.1
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164890172
P19711
[NH0][Branch2][Ring1][Ring1][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][NH0][CH1][=CH1][NH0][Branch1][C][H][CH0][Ring1][=Branch1][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH0][Ring1][#Branch1][CH0][=CH0][Ring2][Ring1][=Branch1][CH1][=CH1][CH0][Branch1][C][FH0][=CH1][Ring1][#Branch1]
O=c1[nH]ccn1C[C@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21
DdGaAfSaSeVeHeWeFaRdKfGlLlRaLqHwDlNfPvAqLvLvAvArVlRvGrAhRlCeVyRaCyVeYyIeLaDaPpWcFpAvAvSvSaSqVaGdIdNqRqWvRqFqLvLlQlSaLqEvDqLsDqTvSvLvRvKvLlNvSaRgLyFfVyVaRyGhQdPlAvDpVvFpPvRvLcFcKvEvWvGvVgTaReLyTeFyEeYdDdSlEfPaFvGvKvEvRvDvAvAvIvMvKvMvAcKvEvAvGnVhEhVyVdTyEhNhSqHlTaLqYdDdLlDqRqIlIcEvLvNvGvQnKaPaPdLlTaYlKvRsFlQvAvLsIvSvRpMp...
DGASSVHWFRKGLRLHDNPALLAAVRGARCVRCVYILDPWFAASSSVGINRWRFLLQSLEDLDTSLRKLNSRLFVVRGQPADVFPRLFKEWGVTRLTFEYDSEPFGKERDAAIMKMAKEAGVEVVTENSHTLYDLDRIIELNGQKPPLTYKRFQALISRMELPKKPAVAVSSQQMESCRAEIQENHDDTYGVPSLEELGFPTEGLGPAVWQGGETEALARLDKHLERKAWVANYERPRMNANSLLASPTGLSPYLRFGCLSCRLFYYRLWDLYKKVKRTPPLSLFGQLLWREFFYTAATNNPRFDRMEGNPICIQIPWDR...
7V8Z_1_k12
1
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2CG5_1_k12
1
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444205
P26361
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3SCM_2_k12
2
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154440804
P09546
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH1][=CH1][OH0][H]
OC=COCCOCCO
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3U35_1_k12
2
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6J0T_1_k12
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447315
Q46925
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O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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23530470
P54965
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s726
P16442
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64689
P0DTE8
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A0A0K2VM55
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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3DMZ_1_k12
0
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s895
O44074
[CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][CH3][CH1][Branch1][Ring1][OH0][CH3][NH0][Branch1][C][H][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][#C][CH0][=Branch1][C][=OH0][C@@H1][Branch1][C][CH3][CH2][C@H1][Branch1][C][CH3][C@@H1][Branch1][C][ClH0][CH2][ClH0]
COC1=C(O)C(C(=O)[C@@H](C)C[C@H](C)[C@@H](Cl)CCl)=C(O)NC1OC
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3VRA_4_k12
2
-6.6
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753
P0AE69
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3OLY_1_k12
0
-2
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s865
P67999
[CH2][CH2][NH0][Branch1][P][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH0][Ring1][Branch2][CH2][CH3][CH2][CH2][NH0][Ring1][S][CH2][CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][P][CH1][=CH1][CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH1][Ring1][#Branch2][NH0][Ring1][=C][H]
CCC1=CNCNC1N1CCN(CC2Nc3ccc(C(F)(F)F)cc3N2)CC1
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RGPEKIRPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKAMIVRNAKDTAHTKAERNILEEVKHPFIVDLIYAFQTGGKLYLILEYLSGGELFMQLEREGIFMEDTACFYLAEISMALGHLHQKGIIYRDLKPENIMLNHQGHVKLTDFGLCKESGTIEYMAPEILMRSGHNRAVDWWSLGALMYDMLTGAPPFTGENRKKTIDKILKCKLNLPPYLTQEARDLLKKLLKRNAASRLGAGPGDAGEVQAHPFFRHINWEELLARKVEPPFKPLLQSEEDVSQFDSKFTRQTPVESANQVFLGFEYVAPS
4L45_1_k12
1
-10.3
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679
Q8DIF8
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6VUX_3_k12
0
-2.3
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174
Q07890
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8T5M_2_k12
0
-3.2
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445318
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3LFC_2_k12
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7059437
Q9NR97
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4R0A_4_k12
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137088
Q54N72
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5QHI_2_k12
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15906
O32003
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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1LW9_1_k12
0
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753
P39075
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4KSH_2_k12
0
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753
P07711
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2YJ8_2_k12
0
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32838
P53608
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H]
NC(N)=[NH2+]
KdPaIeSeIeIeGeVePlMaDdLqGlQdTpRdRpGfVfDsMcGfPrSvAlMlRvYvAlGpVlIpEvRlLvEvRvLvHvYhDnIyEhDyLpGyDyIqPdIfGdKdAfEdRdLcHvEvQdGpDqSqRlLaRgNsLlKvArVlAlEvAsNlElKsLlAlAvAvVlDlQvVcVvQvRvGvRhFaPyLeVyLeGtGdDqHqSlInAlIlGsTnLlAlGnVpAlKvHvYwEpRaLeGaVeIeWaYlDaAqHeGdDlVcNdTeAsEvTqSdPpSgGsNrInHsGsMhPnLvAnAlSlLqGvFdGyHdPcAsLrTvQqIrGnGnYdSd...
KPISIIGVPMDLGQTRRGVDMGPSAMRYAGVIERLERLHYDIEDLGDIPIGKAERLHEQGDSRLRNLKAVAEANEKLAAAVDQVVQRGRFPLVLGGDHSIAIGTLAGVAKHYERLGVIWYDAHGDVNTAETSPSGNIHGMPLAASLGFGHPALTQIGGYSPKIKPEHVVLIGVRSLDEGEKKFIREKGIKIYTMHEVDRLGMTRVMEETIAYLKERTDGVHLSLDLDGLDPSDAPGVGTPVIGGLTYRESHLAMEMLAEAQIITSAEFVEVNPILDERNKTASVAVALMGSLFGEKLMKPISIIGVPMDLGQTRRGVDMG...
5CEV_1_k12
0
-3.3
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753
P27338
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SHMKLAEALLRALKDRGAQAMFGIPGDFALPFFKVAEETQILPLHTLSHEPAVGFAADAAARYSSTLGVAAVTYGAGAFNMVNAVAGAYAEKSPVVVISGAPGTTEGNAGLLLHHQGRTLDTQFQVFKEITVAQARLDDPAKAPAEIARVLGAARAQSRPVYLEIPRNMVNAEVEPVGDDPAWPVDRDALAACADEVLAAMRSATSPVLMVCVEVRRYGLEAKVAELAQRLGVPVVTTFMGRGLLADAPTPPLGTYIGVAGDAEITRLVEESDGLFLLGAILSDTNFAVSQRKIDLRKTIHAFDRAVTLGYHTYADIPLA...
2Q5Q_3_k12
0
-4
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64960
P08709
[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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1GRF_2_k12
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176
Q32E34
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3SMT_2_k12
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Q04760
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYTRVLGMTLIQKCDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGKMKGLAFIQDPDGYWIEILNPNKMATLMLEHHHHHGGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYTRVLGMTLIQKCDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEEL...
7WSZ_2_k12
0
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s25
Q29122
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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)[C@@H](O)C(=O)NCCC(=O)NCCS
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PMPFEEVRDFFYDRNNYIHDLDMAAERMFTESGMRTGGLDIQLAELMRDRFGISVVIDDNLPDTAKRRYHPDTKVLRVAHWLMPGQRAFQIATQLALVGQSDLISSIVATDDQLSTEARGVARIGLANYFAGAFLLPYREFHRAAEQLRYDIDLLGRRFGVGFETVCHRLSTLQRPRQRGIPFIFVRTDKAGNISKRQSATAFHFSRVGGSCPLWVVHDAFAQPERIVRQVAQMPDGRSYFWVAKTTAADGLGYLGPHKNFAVGLGCDLAHAHKLVYSTGVVLDDPSTEVPIGAGCKICNRTSCAQRAFPYLGGRVAVDE...
6CYY_1_k12
1
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180540
P51009
[CH0][Branch1][O][C@@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][Ring2][Ring1][Ring2]
C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
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7JWN_4_k12
1
-8.8
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18609349
P9WPX7
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2J1U_3_k12
0
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s48
P46844
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1LC3_1_k12
2
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s584
P31151
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OS(O)(O)c1ccc2cc(Nc3ccccc3)ccc2c1
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2WOS_1_k12
2
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311
Q57771
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3WND_1_k12
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753
P02768
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7T50_1_k12
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94364
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207L_1_k12
0
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447315
Q9BVA6
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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RAALNQALEMKRQGKREKAQKLFMHALKMDPDFVDALTEFGIFSEEDKDIIQADYLYTRALTISPYHEKALVNRDRTLPLVEEIDQRYFSIIDSKVKKVMSIETYYHHIYHTVAIEGNTLTLSEIRHILETRYAVPGKSLEEQNEVIGMHAAMKYINTTLVSRIGSVTISDVLEIHRRVLGYVDPVEAGRFRTTQVLVGHHIPPHPQDVEKQMQEFVQWLNSEEAMNLHPVEFAALAHYKLVYIHPFIDGNGRTSRLLMNLILMQAGYPPITIRKEQRSDYYHVLEAANEGDVRPFIRFIAKCTETTLDTLLFAT
4U04_2_k12
0
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s1063
P22455
[CH0][=Branch1][C][=OH0][Branch2][Ring2][=Branch2][NH0][Branch2][Ring2][Ring2][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Branch2][Ring1][Ring1][CH2][CH2][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][#Branch2][=CH1][Ring2][Ring1][Ring1][H][CH0][=CH0][Branch1][O][NH0...
CCC(=O)Nc1ccccc1C(=O)NC1C=C(CCc2cc(OC)cc(OC)c2)NN1
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LPLDPLWEFPRDRLVLGKPLGEGCFGQVVRAEAFGMDPARPDQASTVAVKMLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECAAKGNLREFLRARRPPGPDLPLSFPVLVSCAYQVARGMQYLESRKCIHRDLAARNVLVTEDNVMKIADFGLPVKWMAPEALFDRVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAVSE
5NWZ_1_k12
1
-10.2
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89574115
O26232
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][O][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][H]
NC1NC(=O)C2=C(NCN2)N1
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EEVRQFRKLFVQLAGDDMEVSATELMNILNKVVTRHPDLKTDGFGIDTCRSMVAVMDSDTTGKLGFEEFKYLWNNIKKWQGIYKRFDTDRSGTIGSNELPGAFEAAGFHLNQHIYSMIIRRYSDETGNMDFDNFISCLVRLDAMFRAFRSLDKNGTGQIQVNIQEWLQLTMYSGQSLQDPFLNALRRERVPVSIYLVNGIKLQGQIESFDQFVILLKNTVSQMVYKHAISTVVPSAGQSLQDPFLNALRRERVPVSIYLVNGIKLQGQIESFDQFVILLKNTVSQMVYKHAISTVVPSA
6QLB_1_k12
2
-6.3
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174
P0A9A1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4PQL_1_k12
0
-2
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s251
Q07422
[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][=CH1...
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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
KdPaVeCeLeVeVaAeMaTePlKqRqGfIaGaIdNpNlGeLgPqWdPdHdLdTvTvDsFvKvHvFvSlRvVvTqKvTvFvNeAeVeVeMeGeRdKsTpWlEvSrMdPdRpKvFcRsPvLpVpDsRyLhNyIaVyVeSpSdSpLdKpVhCyApSaLpPvAvAvLvSvLvLcEvEpEpYvKvDdSpVyDdQyIyFyVyVyGfApGvLnYqEvAvAcLvSvLvGpVrAhSfHkLyYwIyTkRyVwAlRfEdFgPdChDdVgFgFhPdAdFfPaGcDsDvIqLsSfNqKdEvAkThYwRdPwIaFaIwSaKaTwFaSaDdNpGq...
KPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKVCASLPAALSLLEEEYKDSVDQIFVVGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKEATYRPIFISKTFSDNGVPYDFVVLEKRSSAAAIAPVLAWMDEEDKELIRAVPHVHFRGHEEFQYLDLIADIINNGRTMDDRTGVGVISKFGCTMRYSLDQAFPLLTTKRVFWKGVLEELLWFIRGDTNANHLSEKGVKIWDKNVTREFLDSRNLPHREVGDIGPGYGFQWRHFGAA...
4KYA_3_k12
1
-9.8
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137088
Q04771
[CH1][Branch1][Ring1][OH0][H][=CH1][OH0][H]
OC=CO
RdTdVdAqRpDdIkTaLfLpCfVpGdKqGdRqYqGaEtVwWtRfGiSdWdQpGnEaNtVkAiVkKgIkFgSdSpRvDlEvKlSlWlFvRqEvTvEvLqYcNvTqVpMvLdRdHdEpNqIaLfGhFfIdAdSwDdMwTdSdRdHpSvSdTiQiLtWiLtIiTtHhYdHaEvMcGaSfLqYlDvYvLlQqLpTaTfLdDaTpVvSlClLlRqIaVlLlSlInAlSvGqLlAlHlLqHqIdEqIdFpGvGrKhPfArIkAfHqRqDaLdKaSrKnNqIwLgVaKhKpNvGsQyCiChIgAhDrLsGsLvAmVdMgHcRvVhGy...
RTVARDITLLCVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S85_1_k12
0
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O14733
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7CBX_2_k12
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445395
P23222
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3776
P0C0Y8
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131632983
P05097
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5NB3_1_k12
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s535
P51693
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O=C(O)C1=C[C@H](O)[C@@H](OS(O)(O)O)CO1
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4RDA_3_k12
0
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222656
P29597
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P08799
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s73
P07550
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CCCCNC1=C2NCNC2NCN1
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PWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTADLVALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAAAPPRINVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWTDYLYLTVGGTLSNAGISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQFGVITRARIAVEPAPARARWVRLVYTDFAAFSADQERLTAPRSFGPMSYVEGSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYDNATAAAAAVDQELASVLGTLS...
3C0P_1_k12
2
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s102
B1W019
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][Ring1]
CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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MQEILSQLNKEIEGLKKAGLYKSERIITSPQNAEIKVGEKEVLNFCANNYLGLADHPALIKTAQTVVEQYGFGMASVRFICGTQTIHKELEKDISEFLGTDDTILYSSCFDANGGLFETLLGPEDAIISDELNHASIIDGIRLCKAQRYRYKNNAMGDLEAKLKEADEKGARFKLIATDGVFSMDGIIADLKSICDLADKYNALVMVDDSHAVGFIGENGRGTPEYCGVADRVDILTGTLGKALGGASGGYTSGHKEIIEWLRNRSRPYLFSNTVAPVIVATSLKVLELLKTEGPQLRKQLQENSRYFRAGMEKLGFQLV...
3TQX_1_k12
1
-7.4
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s294
P9WGR1
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CCN[C@@H]1NN[C@@H](CN2NC(C)C=C2C)S1
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5OIO_1_k12
2
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s209
Q02127
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Cc1ccc(C(=O)N(CCCN)[C@@H](C2CC2)C2Nn3ccc(Cl)c3C(=O)N2Cc2ccccc2)cc1
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2GM1_1_k12
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753
B8H1Z0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7MST_3_k12
0
-4.2
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8117
Q63768
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5IH2_3_k12
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89574115
P16094
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3N3X_1_k12
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