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
s720
825336
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][SH0][Ring2][Ring1][#Branch1]
O=C(O)C1=C(c2ccccc2)NC(Cc2ccccc2)S1
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AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEKAQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVK...
8UBQ_2_k12
1
-7.8
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174
P50120
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SDVFHLGLTKNDLQGAQLAIVPGDPERVEKIAALMDKPVKLASHREFTSWRAELDGKAVIVCSTGIGGPSTSIAVEELAQLGIRTFLRIGTTGAIQPHINVGDVLVTTASVRLDGASLHFAPMEFPAVADFACTTALVEAAKSIGATTHVGVTASSDTFYPGQERYDTYSGRVVRRFKGSMEEWQAMGVMNYEMESATLLTMCASQGLRAGMVAGVIVNRTQQEIPNAETMKQTESHAVKIVVEAARRLL
4OGK_3_k12
0
-1.9
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5288834
P12864
[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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SEAVKKWVNKIIEENIIAVFAKTECPYCIKAISILKGYNLNSHMHVENIEKNPDMANIQAYLKELTGKSSVPRIFINKDVVGGCDDLVKENDEGKLKERLQKLGLVN
4N10_2_k12
0
-3.7
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[0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
8189
P15121
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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ASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
3U2C_1_k12
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753
O34453
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2F2H_1_k12
0
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64689
P0DOX7
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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2WYN_2_k12
2
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447053
Q70LM5
[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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SVAGGWGPWGPVSPCPVTCGLGQTMEQRTCNHPVPQHGGPFCAGDATRTHICNTAVPCPVDGEWDSWGEWSPCIRRNMKSISCQEIPGQQSRGRTCRGRKFDGHRCAGQQQDIRHCYSIQHCPLKGSWSEWSTWGLCMPPCGPNPTRARQRLCTPLLPKYPPTVGEKNVTFWGRPLPRCEELQGQKLVVEEKRPCLHVPACKDPEE
6S08_2_k12
0
-3.2
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17472
Q45072
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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SQPFIYEAHAARVVFGAGSSSQVAAEVERLGAKRALVLCTPNQQAEAERIADLLGPLSAGVYAGAVMHVPIESARDATARAREAGADCAVAVGGGSTTGLGKAIALETGMPIVAIPTTYAGSEVTPVYGLTEAGTKRTGRDPRVLPRTVIYDPALTVGLPRGLSVTSALNAIAHAAEGLYARDANPVMSLMAEEGIRALAAGIPAVFNDPADLDARSQCLYGAWLCGTVLGGVGMALHHKLCHTLGGSFNLPHAETHTIVLPHALAYNAAAVPEAMARIRRATGAGEQSAAATLFDLAQRHGAPVALRDIGMREEDLDRA...
3JZD_2_k12
0
-4.1
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446996
Q9LYU4
[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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TIEQKTRAFTVPNIPLQTLSNSRFPSLIQGMILSPDASQVVQFQNGRCLIDGQLLGTTPATSGQLFRVRGKINQGARTLNLTEVDGKPFMAFDSPAPVGFPDFGKCDWHMRISKTPNNTSSGDPMRSVSVQTNVQGFVPHLGSIQFDEVFNHPTGDYIGTIEWISQPSTPPGTDINLWEIPDYGSSLSQAANLAPPVFPPGFGEALVYFVSAFPGPNNRSAPNDVPCLLPQEYITHFVSEQAPTMGDAALLHYVDPDTNRNLGEFKLYPGGYLTCVPNGVGAGPQQLPLNGVFLFVSWVSRFYQLKPVGTA
3ASR_2_k12
0
-4.2
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10442
P19825
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCCO
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AYSTREILLALCIRDSRVHGNGTLHPVLELAARETPLRLSPEDTVVLRYHVLLEEIIERNSETFTETWNRFITHTEHVDLDFNSVFLEIFHRPSLGRALAWMAWCMHACRTLCCNQSTPYYVVDLSVRGMLEASEGLDGWIHQQGGWSTLIEDN
7P9W_1_k12
0
-3
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s620
Q9C8W3
[CH1][=CH1][CH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][=CH1][CH0][=CH0][Ring1][=N][NH0][Branch1][C][H][CH0][Branch2][Ring1][#Branch2][CH1][NH0][Branch1][C][H][CH0][Branch1][=N][C@@][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH2][CH2][Ring1][Branch2][=CH1][CH1][=CH1][Ring1][#C...
NC(=[NH2+])c1ccc2[nH]c(C3C=CC=C(C4(O)CCCCC4)N3)cc2c1
EdPaLaYdPqVwQaVfSdSpApDfAqRfLiMwVgFaDdKpTvEpGrTfWiRaLgLeCqSdSdRpSpNlAqRlVvAqGqLlSsCcElEqMaGqFaLrRgAfLpTdHkSdEkLdDaVcRvTpApGpArNvGrTgSdGaFyFkCyVfDqEvGvRcLsPvHvTdQnRhLrLvEvVgIiSdVgCdDrCsPvRrGrRmFgLmAgAtIhCtQqDdCaGqRdRaKpLvIaVaGqGwRdDfTdSdLfGlRpWqPlWqQwVkSfLkRdYfDqGlAdHgLqCeGiGwSgLdLsSfGqDfWkVtLkTfAfApHvCsFcPaEpRvNrRfVpLq...
EPLYPVQVSSADARLMVFDKTEGTWRLLCSSRSNARVAGLSCEEMGFLRALTHSELDVRTAGANGTSGFFCVDEGRLPHTQRLLEVISVCDCPRGRFLAAICQDCGRRKLIVGGRDTSLGRWPWQVSLRYDGAHLCGGSLLSGDWVLTAAHCFPERNRVLSRWRVFAGAVAQASGLQLGVQAVVYHGGYLPFRPNSENSNDIALVHLSSPLPLTEYIQPVCLPAAGQALVDGKICTVTGWGNTQYYGQQAGVLQEARVPIISNDVCNGADFYGNQIKPKMFCAGYPEGGIDACQGDSGGPFVCEDSISRTPRWRLCGIVS...
5CE1_1_k12
1
-9.2
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753
P9WIL5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPLNGSGRLLVAARLGTTRLLDNIAIEIGTFAGMAIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTM...
4EFK_2_k12
0
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444205
P01137
[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]
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8UDZ_2_k12
0
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137349214
P0AEX9
[NH0][Branch2][Ring1][=C][CH0][=Branch1][C][=OH0][C@H1][C@@H1][Branch1][C][CH3][OH0][NH0][Branch1][C][H][C@H1][Ring1][#Branch1][CH0][=CH0][Branch1][C][ClH0][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][ClH0][Branch1][C][H][C@H1][Branch1][Ring1][CH1][=OH0][C@H1][SH0][C@][Branch1][C][CH3][Branch1][C][CH3][C@H1][Branch1][Branch...
C[C@H]1ON[C@@H](c2c(Cl)cccc2Cl)[C@H]1C(=O)N[C@H](C=O)[C@@H]1N[C@@H](C(O)O)C(C)(C)S1
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4R23_1_k12
1
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174
P14384
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdNdYlEfTpYfDqGfFdKaVdSdElEqPqVfLfPdEpKdEdVaHfPqSfLlWqFdThKlSvDcIlQvKvIlKlEcKlKcNpElDdSpFlTsAvEvLlWcEvEpIlSvNpSpPcYlLlTvMdEdIlPdTpDdIaPdSaApTpDdSdDlTvDvInHlKlYnYlGqNsMlSlRqInAlKqYsNlAlFsMvYcLsMnTpGvKpSpEsYsRlLvRsAnTlEvAsLlKlRcArFpDpGhPcIlYvEvMdDdPlTlVpSpGsShGsVnDnElIlYsRvAlVlWsAlQlNsFsAlTnAsYcDsWsInQvPvYvLdSdDpEvDsDnEv...
ANYETYDGFKVSEEPVLPEKEVHPSLWFTKSDIQKIKEKKNEDSFTAELWEEISNSPYLTMEIPTDIPSATDSDTDIHKYYGNMSRIAKYNAFMYLMTGKSEYRLRATEALKRAFDGPIYEMDPTVSGSGVDEIYRAVWAQNFATAYDWIQPYLSDEDDEIIRERLAKEAQVVYENLYTWGPRPHNHLSKPAWGLGTLALTLSDHPDASKWLNRALEAANTNTLYFFNKDGHYREGAHYYVYSLVNLIPFLYHYKNVSGVNYFPEYKNIFEWAVKIRNGRGWMPNVEDSWIKPAPTHMVASQYKDTDTDLHSTAKLANIL...
6JP4_1_k12
0
-2.1
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753
J9VS02
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
RdPaRqFwSdFwSdIwAqAfRfEfGqKqAfRtTwGtTwIiEdMaKpRlGfViIaRtTwPlAaFeMaPqVeGcTaAlAlThVsKpAlLdKqPlEvTlVlRvAvTlGpAhDqIeIhLeGyNeTlYqHrLvMcLvRpPpGrAlElRvIcAlKvLvGpGaLsHcSnFvMrGvWhDrRgPaIyLeTyDdSqGnGqYvQcVqMvSvLpSfSpLdTwKdQdSdElEqGfViTwFtKdSpHcSpRiHdMtLgSaPqElRvSsIlEvIsQcHvLsLnGvShDqIeVyMeAqFhNfEhCqTdPaYpPpAdTdPqSvRsAqAqSvSrMlEv...
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSSLTKQSEEGVTFKSHSRHMLSPERSIEIQHLLGSDIVMAFNECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHH...
4PUM_2_k12
0
-3
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s250
Q9Y663
[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][=N][CH2][OH0][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][OH0][Ring2][Ring1][#Branch1]
CC(=O)N[C@H]1CO[C@H](COS(O)(O)O)[C@@H](O)[C@@H]1O
EdGaSdKfQdLdPaQqAeIeIaIaGaVdKqKlGlGcTvRvAvLvLvEqFlLvRvVvHaPpDqVeRfAeVaGdAdEaPpHcFcFlDpRdSnYvDvKvGdLvAvWvYvRsDvLrMwPdRgTdLdDpGrQrIgTyMyEhKyTdPhScYrFlVvTrRlErArPlAvRvIvSvAvMvSpKlDnTrKaLyIeVyVrVaReDqPlVlTvRqAlIlSlDvYvTvQlTvLcSvKvRpPvDpIdPdTdFpEcSvLqTqFdKpNpRvLpIgDdTcSpWpSvAsInQvIsGnIlYnAlKvHsLvEvHsWnLvRvHrFhPpIcRlQsMyLhFy...
EGSKQLPQAIIIGVKKGGTRALLEFLRVHPDVRAVGAEPHFFDRSYDKGLAWYRDLMPRTLDGQITMEKTPSYFVTREAPARISAMSKDTKLIVVVRDPVTRAISDYTQTLSKRPDIPTFESLTFKNRLIDTSWSAIQIGIYAKHLEHWLRHFPIRQMLFVSGERLISDPAGELGRVQDFLGLKRIITDKHFYFNKTKGFPCLKKAEGSSRPHCLGKTKGRTHPEIDREVVRRLREFYRPFNLKFYQMTGHDFGWDGLALLLDEGSKQLPQAIIIGVKKGGTRALLEFLRVHPDVRAVGAEPHFFDRSYDKGLAWYRDLM...
6XKG_7_k12
2
-5.5
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s163
P0A0Q7
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3U10_1_k12
1
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24139
P40189
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1W6P_1_k12
0
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176
P42330
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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SKFGGECSLKHNTCTYLKGGKNHVVNCGSAANKKCKSDRHHCEYDEHHKRVDCQTPV
7BAF_1_k12
0
-2.1
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s98
P0A2K1
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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TTLLNPYFGEFGGMYVPQILMPALNQLEEAFVSAQKDPEFQAQFADLLKNYAGRPTALTKCQNITAGTRTTLYLKREDLLHGGAHKTNQVLGQALLAKRMGKSEIIAETGAGAHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRLMGAEVIPVHSGSATLKDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIVREFQRMIGEETKAQILDKEGRLPDAVIACVGGGSNAIGMFADFINDTSVGLIGVEPGGHGIETGEHGALLKHGRVGIYFGMKAPMMQTADGQIEESYSISAGLDFPSVGPQHAYLNSIGR...
7K0B_7_k12
1
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174
O49686
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5D1K_2_k12
0
-1.7
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s434
Q91ZR5
[C@@H1][Branch2][Ring1][#C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][CH2][P@@][=Branch1][C][=OH0][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](CO[P@](=O)(O)O[P@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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MYTFVVRDENSSVYAEVSRLLLATGQWKRLRKDNPRFNLMLGERNRLPFGRLGHEPGLVQLVNYYRGADKLCRKASLVKLIKTSPELSESCTWFPESYVIYPTGNVWIAKGILISSEAHVIQKYLEKPLLLEPGHRKFDIRSWVLVDHLYNIYLYREGVLRTSSEPYNSANFQDKTCHLTNHCIQKNYGRYEEGNEMFFEEFNQYLMDALNTTLENSILLQIKHIIRSCLMCIEPAISTKHLHYQSFQLFGFDFMVDEELKVWLIEVNGAPACAQKLYAELCQGIVDVAISSVFPLSIFIKLHHHHHH
5FNV_1_k12
1
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s1139
P06010
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CCc1c(C)c2cc3[nH+]c(cc4[nH]c(c(CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CC)c4C)c4c5[nH+]c(cc1[nH]2)C(C)=C5C(=O)[C@@H]4C(=O)OC)C(C)=C3C(C)=O
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ALLSFERKYRVRGGTLIGGDLFDFWVGPYFVGFFGVSAIFFIFLGVSLIGYAASQGPTWDPFAISINPPDLKYGLGAAPLLEGGFWQAITVCALGAFISWMLREVEISRKLGIGWHVPLAFCVPIFMFCVLQVFRPLLLGSWGHAFPYGILSHLDWVNNFGYQYLNWHYNPGHMSSVSFLFVNAMALGLHGGLILSVANPGDGDKVKTAEHENQYFRDVVGYSIGALSIHRLGLFLASNIFLTGAFGTIASGPFWTRGWPEWWGWWLDIPFWSADYQTIYTQIQARGPHITVSGEWGDNDRVGKPFYSYWLGKIGDAQIG...
5M7L_3_k12
1
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753
P0DOX5
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6DWI_3_k12
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174
Q01225
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5EFN_2_k12
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s575
P00560
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4UZ6_3_k12
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8117
Q3TUA9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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ACYCRIPACIAGERRYGTCIYAGRLWAFCCACYCRIPACIAGERRYGTCIYAGRLWAFCC
3H6C_1_k12
0
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s757
Q47CX0
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6GEY_1_k12
1
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174
Q8WWQ0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5T50_1_k12
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679
P00918
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86306304
Q02127
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174
P00720
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5KFY_1_k12
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160530
B8M9H9
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s202
P29474
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444205
P17001
[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
NdNpTdAdTdLdCdLdGdHdHdAfVdAdNdGwTaLwVaKcTdMpSpDgDrQiIfEtVfTrNdAwTdEwLqVaQfSqIdSfMpGqKaIaCaNcKdSdYwRhIeLaDeGcRvNqChTdLpIvDlAlMlLqGaDqPqHvCnDpAvFqQaYpEfSfWtDqLeFyIeEdReSpNnAhFdSgNqCfYfPaYaDdIePdDpYpAvSvLvRqSfIqVvAqSqSqGgTgVsEhFfTdAfEdGdFwTdWwTpGqVwTdQkNfGdRfSdGpAsCrKdRnGdSvAdDtShFhFrSvRqLkNiWwLiTfKgSdGpSqSaYdPdTwLtNkVtTk...
NNTATLCLGHHAVANGTLVKTMSDDQIEVTNATELVQSISMGKICNKSYRILDGRNCTLIDAMLGDPHCDAFQYESWDLFIERSNAFSNCYPYDIPDYASLRSIVASSGTVEFTAEGFTWTGVTQNGRSGACKRGSADSFFSRLNWLTKSGSSYPTLNVTMPNNKNFDKLYIWGIHHPSSNQEQTKLYIQESGRVTVSTKRSQQTIIPNIGSRPLVRGQSGRISIYWTIVKPGDILMINSNGNLVAPRGYFKLNTGKSSVMRSDVPIDICVSECITPNGSISNDKPFQNVNKVTYGKCPKYIRQNTLKLATGMRNVPEKG...
4UO4_3_k12
0
-4.1
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8064
P12931
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCCCO
TdDdSdPqVlLlAvLqAlKqEvLlIlSlRqQqSlVaTpPqArDqAsGcCnQvDvLvMlIvEvRlLvKvAvLlGpFwEdIkEdSwMdVdFdEdDnThTiNkFiWkAiRkRdGdTdQaSpPdLeFeVeFeAeGaHeTsDhVfVhPdAqGpPdLcSvQpWaHpTdPdPqFsEgPfTdVdIdDpGqFkLtHwGhRtGcAqAqDrMhKsGsSlLvAsClMlIsVvAlVvEvRvFlIcAvEvHcPvDpHwQpGhSmIyGmFyLiIyTiSrDhEqEhGhPpFdIpNdGrTlVvRvVvVqEvTvLcMvAvRvNvEnLaIhDaMaCyIe...
TDSPVLALAKELISRQSVTPADAGCQDLMIERLKALGFEIESMVFEDTTNFWARRGTQSPLFVFAGHTDVVPAGPLSQWHTPPFEPTVIDGFLHGRGAADMKGSLACMIVAVERFIAEHPDHQGSIGFLITSDEEGPFINGTVRVVETLMARNELIDMCIVGEPSSTLAVGDVVKNGRRGGGFLTDTGELLAAVVAAVEEVNHQAPALLTTGGTSDGRFIAQMGAQVVELGPVNATIHKVNECVRIADLEKLTDMYQKTLNHLLG
4ONW_1_k12
0
-3.9
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176
O35657
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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KQAAQYYDQGLTLIREAGAYPKNSETRKRKFFEAEESFARGENILPNHLKYLNLYGIEYTRVEEYDRAFEKLFGKVSPDFGAGGEEPSSNAWDKREKVPIITLAKGQVWDNSKLPIAGKVGSENRMTLIAQDGIQRKILKAGAYIVMRLEKQTHDNPTYKNLGRFHSSIMPSFTESSLGGGKYKNDQLAINFYKQVYTDGNEPYDEESTAGIAKIYYNRREFGKAASFYNKIVEIDPSSPMGQGGLLSTYIEMWKEDGNPQFVINHHRQIKNNLEIEKKLSLHVLSKLASFYTNLNKKELRIRYNINPIDQVSGMEVNDN...
8EBF_1_k12
0
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753
Q58597
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753
Q5R5H1
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OCC(O)CO
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7RXV_3_k12
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s1042
P09960
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CC1=C(NC(=O)CN2CCC(C)CC2)CNC=C1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GH3_2_k12
2
-6.5
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s399
P77967
[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
MdKdHdVaPdPeTaVaLeVeWeFaRdNlDaLlRaLlHkDlHdEvPlLvHvRvArLqKvSvGvLgAaIyTaAyVeYyCeYaDePvRvQcFqAfQaTdHvQvGrFfAgKsTaGaPqWlRqSlNqFlLvQvQlSaVnQvNqLsAqEvSqLqQvKqVqGaNeKgLyLfVyTaTyGyLqPlElQvVpIpPlQvIvAcKvQqInNvAyKqTeIyYgYyHeRdEaVqTaQdEvErLnDvVsEvRvNsLnVqKvQsLcTvIvLvGvIhEyAyKyGyYaWhGfSlTaLqCqHgPcEvDlLqPpFdShIlQlDpLqPdDlLdFlTvKvFr...
MKHVPPTVLVWFRNDLRLHDHEPLHRALKSGLAITAVYCYDPRQFAQTHQGFAKTGPWRSNFLQQSVQNLAESLQKVGNKLLVTTGLPEQVIPQIAKQINAKTIYYHREVTQEELDVERNLVKQLTILGIEAKGYWGSTLCHPEDLPFSIQDLPDLFTKFRKDIEKKKISIRPCFFAPSQLLPSPNIKLELTAPPPEFFPQINFDHRSVLAFQGGETAGLARLQDYFWHGDRLKDYKETRNGMVGADYSSKFSPWLALGCLSPRFIYQEVKRYEQERVSNDSTHWLIFELLWRDFFRFVAQKYGNKLFNRGGLLNKNFPW...
1NP7_1_k12
1
-13.3
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753
Q9Y2J2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVwQwVkTaCqGpTpTaTiLaNiGwLgWaLaDfDqVwVtYkCfPfRlHcVsIlCpTdSpEpDcMqLaNpPnNdYsEvDvLsLcIvRvKdSdNqHvNsFiLfVtQgAdGpNpVdQtLfRrVqIpGdHwSdMdQqNaCrViLiKiLgKgVtDpTgAgNsPpKsTrPfKaYeKaFfVdRaIdQaPaGlQdTkFfSkVwLqAfCdYaNnGsSgPrSpGdViYgQiCwAgMlRfPnNlFrTwIiKlGdSdFhLdNpGnSsCfGqStVwGtFwNdIdDpYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGV
7KX5_1_k12
0
-3.4
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s222
Q07422
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6FOD_1_k12
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753
Q04771
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3A22_1_k12
0
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176
P00935
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3SLE_1_k12
0
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444305
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49867185
P66134
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2R9F_2_k12
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445395
O34737
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6FSI_2_k12
1
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s227
Q9BPX1
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NC(=[NH2+])NOCC[C@H](N)C(=O)O
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7NLP_1_k12
2
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s184
Q5RB23
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8JFN_2_k12
1
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284
Q5J1R4
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
DdApVaPaAaYpPpFnSdLfPdHdAaLqDdLdDdPvHvYlAvEvLcRlRpDpEpPqVwSgRwVhRaLaPpYfGaEaGdTiAaWtLeVhTqRaMqSvDqAlRqIpVqLqGaDpSlRlFwSaTlAlAvAqTqDpPrAnTrPhRdMqFaPaTaPrPdEdPsDlGaVlLsAnQdDhPpPpDlHsTvRvLlRcRvLlVcGlKvAcFqTpAlRvRnVlEvEvMcRlPvRvVlRlSvLqVlDvSvLlLvDvDvMvVvAvHvGaSpPfAdDwLcVlEvFsLpAlVqPrFsPlVlAvVvIlCcEvLqLaGvVpPdLsEvDcRsDvLvFl...
DAVPAYPFSLPHALDLDPHYAELRRDEPVSRVRLPYGEGTAWLVTRMSDARIVLGDSRFSTAAATDPATPRMFPTPPEPDGVLAQDPPDHTRLRRLVGKAFTARRVEEMRPRVRSLVDSLLDDMVAHGSPADLVEFLAVPFPVAVICELLGVPLEDRDLFRTFSDAMLSSTRLTAAEIQRVQQDFMVYMDGLVAQRRDAPTEDLLGALALATDNDDHLTKGEIVNMGVSLLIAGHETSVNQITNLVHLLLTERKRYESLVADPALVPAAVEEMLRYTPLVSAGSFVRVATEDVELSTVTVRAGEPCVVHFASANRDEEVF...
6ZI7_1_k12
0
-2.1
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s434
Q07WU7
[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][C@H1][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)NCN[C@@H]43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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ADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLAEVAETTKHEHYNAHASAFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWLRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNN...
1P2E_1_k12
1
-14
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8172
Q8NK89
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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SMGPCDIYEAGDTPCVAAHSTTRALYSSFSGALYQLQRGSDDTTTTISPLTAGGIADASAQDTFCANTTCLITIIYDQSGNGNHLTQAPPGGFDGPDTDGYDNLASAIGAPVTLNGQKAYGVFMSPGTGYRNNEATGTATGDEAEGMYAVLDGTHYNDACCFDYGNAETSSTDTGAGHMEAIYLGNSTTWGYGAGDGPWIMVDMENNLFSGADEGYNSGDPSISYRFVTAAVKGGADKWAIRGANAASGSLSTYYSGARPDYSGYNPMSKEGAIILGIGGDNSNGAQGTFYEGVMTSGYPSDDTENSVQENIVAAKYVVG...
6SXT_1_k12
0
-2.8
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5Q27_2_k12
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107758
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5D3Y_1_k12
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s700
P47811
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40476772
P72190
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OC1CCN(Cc2ccsc2)CC1
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7GPK_1_k12
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5231521
Q52I78
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7YQR_1_k12
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1005
P29976
[CH0][=Branch1][C][=CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H]
C=C(OP(=O)(O)O)C(=O)O
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5UXN_2_k12
2
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6503
P20586
[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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GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRTPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQM...
7H6P_2_k12
0
-4.2
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753
P06276
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNK...
1XLW_3_k12
0
-3.6
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121232395
Q2T1C2
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3K9W_3_k12
2
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s197
P19793
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][=Branch2][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
O=c1[nH]c2c(c(=O)[nH]1)NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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6LOV_1_k12
2
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s651
P01556
[CH0][=CH0][Branch2][Ring1][Ring1][CH1][=CH1][CH0][Branch1][O][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][OH0][CH3][=CH1][Ring1][N][CH0][=CH1][C@H1][Branch2][Branch1][=N][C@@H1][Branch2][Ring2][=Branch1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][CH0][=CH0][Branch1][#C][NH0][CH2][NH0][Branch1][C][H][NH0][B...
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
5QTY_2_k12
1
-11.7
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s649
Q59523
[CH3][CH0][=CH0][Branch1][C][FH0][CH0][Branch2][Ring1][N][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][NH0][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH0][Branch1][N][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][=CH1][Ring2][Ring1...
Cc1cc(C2C=CC=CN2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
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KYVDKIHIGNYEIDAWYFSPFPEDYGKQPKLWLCEYCLKYMKYEKSYRFHLGQCQWRQPPGKEIYRKSNISVHEVDGKDHKIYCQNLCLLAKLFLDHKTLYFDVEPFVFYILTEVDRQGAHIVGYFSKEKESPDGNNVSCIMILPPYQRRGYGRFLIAFSYELSKLESTVGSPEKPLSDLGKLSYRSYWSSVLLENLRDLSIKDLSQMTSITQNDIISTLQSLNMVKYWKGQHVICVTPKLVEEHLKSAQYKKPPITVDSVCLKWAPP
6PDA_2_k12
1
-11.6
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8172
P29255
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFL...
8QVL_1_k12
0
-3.9
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176
P33183
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3CA3_5_k12
0
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s667
P11838
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4HOC_1_k12
1
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s314
Q49XZ6
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1REQ_2_k12
1
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131799371
P38105
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3T6E_6_k12
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s698
P23687
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1JUT_1_k12
1
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176
P05132
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6MM8_4_k12
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8058
P0A988
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
CCCCCC
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3ZOT_1_k12
0
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447053
P22303
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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7D9O_1_k12
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447018
P25103
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Branch2][Ring1][O][CH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][CH3][CH2][CH0][=CH1][CH0][=CH0][Branch1][Branch1][NH0][Ring1][Branch1][CH3][CH1][=CH1][CH1][=CH1][Ring1][Branch2][=OH0][CH1][=CH0][Ring2][Ring1][Branch2][CH2][NH0][Branch1][C][CH3][CH0][=B...
CC(=O)N(C)Cc1cc(C(=O)N(C)Cc2cc3ccccc3n2C)ccc1N
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GFLSGKRILVTGVASKLSIAYGIAQAMHREGAELAFTYQNDKLKGRVEEFAAQLGSDIVLQCDVAEDASIDTMFAELGKVWPKFDGFVHSIGFAPGDQLDGDYVNAVTREGFKIAHDISSYSFVAMAKACRSMLNPGSALLTLSYLGAERAIPNYNVMGLAKASLEANVRYMANAMGPEGVRVNAISAGPIMLAHCEAVTPIRRTVTIEDVGNSAAFLCSDLSAGISGEVVHVDGGFSIAAMN
1LX6_2_k12
2
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679
P29597
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GFH_1_k12
0
-2
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25113134
O15382
[C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch2][CH2][C@@H1][Ring2][Ring1][=Branch1][OH0][H]
Cc1cn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
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MPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWRVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQCGGSWREDWGQLSGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRSMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN
1VTK_2_k12
1
-9.1
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7XTN_1_k12
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445395
Q46604
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1WLI_1_k12
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GDLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYSDSTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLA
7A72_2_k12
0
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445063
P53671
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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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EDIDVILKKSTILNLDINNDIISDISGFNSSVITYPDAQLVPGINGKAIHLVNNESSEVIVHKAMDIEYNDMFNNFTVSFWLRVPKVSASHLEQYGTNEYSIISSMKKHSLSIGSGWSVSLKGNNLIWTLKDSAGEVRQITFRDLPDKFNAYLANKWVFITITNDRLSSANLYINGVLMGSAEITGLGAIREDNNITLKLDRCNNNNQYVSIDKFRIFCKALNPKEIEKLYTSYLSITFLRDFWGNPLRYDTEYYLIPVASSSKDVQLKNITDYMYLTNAPSYTNGKLNIYYRRLYNGLKFIIKRYTPNNEIDSFVKSGD...
1DFQ_1_k12
0
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444655
P00489
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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MQPFVYTTAPARIVFGTGSSVGVAEEIRRLGLSRALVLSTPHQKGDAEALAARLGPLAAGVFSDAAMHTPVEVTKRAVEAYRAAGADCVVSLGGGSTTGLGKAIALRTDAPQIVIPTTYAGSEVTPILGQTENGVKTTLRGPEILPEVVIYDAELTLGLPVGISMTSGLNAMAHAAEALYARDRNPIASMMAVEGLRAMIEALPGVRMEPQDTKARETALYGAWLCGTVLGAVGMSLHHKLCHTLGGSLDLPHAETHAVLLPYTIAYVEQAVPDQLAPLAALVGGRAGTGLYDFAARLGAPASLAALGVGGEDLDAMAEL...
3W5S_1_k12
0
-3
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974
Q60972
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH0][H]
NC(=O)C(=O)O
EdEvRvVvIlNvEvEvYlKvIvWcKvKvNcTdPvFpLwYfDpLdVkMdTkHdAfLfEpWaPfSwLlTeAkQaWkLqPqDdVkTaRdPdEdGpKdDqFwSiIkHtRkLmVfLtGwTgHaTdSdDpEdQwNiHwLtVwIiAwSiVpQtLgPgNcKhIiEdItEfIaKtIeNtHdEdGaEtVfNnRyAwRdYaMfPqQvNgPrCqIwIiAwTtKwThPfSqSrDkViLfViFaDnYcTvKpHdPdSrKyPyDdPvSvGrEdChNqPgDlLeRiLeRdGdHdQrKgEtGaYrGaLwSeWhNqPnNpLqSgGqHwLiLwStAfSf...
EERVINEEYKIWKKNTPFLYDLVMTHALEWPSLTAQWLPDVTRPEGKDFSIHRLVLGTHTSDEQNHLVIASVQLPNKIEIEIKINHEGEVNRARYMPQNPCIIATKTPSSDVLVFDYTKHPSKPDPSGECNPDLRLRGHQKEGYGLSWNPNLSGHLLSASDDHTICLWDISAVPKEGKVVDAKTIFTGHTAVVEDVSWHLLHESLFGSVADDQKLMIWDTRSNNTSKPSHSVDAHTAEVNCLSFNPYSEFILATGSADKTVALWDLRNLKLKLHSFESHKDEIFQVQWSPHNETILASSGTDRRLNVWDLSKIGEEQSPE...
8TX8_2_k12
0
-3
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753
Q03224
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MTPHINAKIGDFYPQCLLCGDPLRVSYIAKKFLQDAKEITNVRNMLGFSGKYKGRGISLMGHGMGIASCTIYVTELIKTYQVKELLRIGTCGAISPKVGLKDIIMATGASTDSKTNRVRFLNHDLSATPDFELSLRAYQTAKRLGIDLKVGNVFSSDFFYSFETHAFDLMAKYNHLAIEMEAAGLYATAMELNAKALCLCSVSDHLITKEALSPKERVESFDNMIILALEMMS
7OPA_1_k12
0
-3.2
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2879
P09788
[CH3][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2]
Cc1ccc(O)cc1
AdVwLaPaKvGpVaTdQpGvElFvNvKvAlVlQvKqFlRcAvLlLaGnDvDvNqVkLfVqEdSvDvQvLqVvPvYlNqKdIaMqMaPlVdEdNsAqAfHqAgPeSrAiAeVgTeAdTqTdVlEqQsVvQlGsVnVlKvIsCcNlEvHsKvIaPaIeWdTeIaSqTlGqRcNpFhGqYaGaSgAnAtPaVlQgRtGhQhVyIyLhDyLhKlKnMnNaKdIfIpKdIqDdPlEpMqCfYkAtLkVtEfPrGnVhTaFqGlQnMvYvDvYvIcQvEvNvNvLrPqVwMfLdSwFdSdAqPvSrArIsAhGhPlVvGrNcTvMl...
AVLPKGVTQGEFNKAVQKFRALLGDDNVLVESDQLVPYNKIMMPVENAAHAPSAAVTATTVEQVQGVVKICNEHKIPIWTISTGRNFGYGSAAPVQRGQVILDLKKMNKIIKIDPEMCYALVEPGVTFGQMYDYIQENNLPVMLSFSAPSAIAGPVGNTMDRGVGYTPYGEHFMMQCGMEVVLANGDVYRTGMGGVPGSNTWQIFKWGYGPTLDGMFTQANYGICTKMGFWLMPKPPVFKPFEVIFEDEADIVEIVDALRPLRMSNTIPNSVVIASTLWEAGSAHLTRAQYTTEPGHTPDSVIKQMQKDTGMGAWNLYAA...
1DIQ_1_k12
2
-5.5
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706
P06730
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4GTM_1_k12
1
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176
P06010
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6AP9_3_k12
0
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2724552
A0A172U6X0
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OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O
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7DZ5_1_k12
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447315
Q9UM54
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6VBE_1_k12
0
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6238
P08686
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CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
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5VBU_1_k12
1
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s737
P34913
[C@@H1][Branch2][Ring2][C][NH0][Branch2][Ring1][=N][CH1][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][H][Branch2][Ring2][Ring2][CH2][OH0][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Bra...
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LAEHLLKPLPADKQIETGPFLEAVSHLPPFFDCLGSPVFTPIKADISGNITKIKAVYDTNPAKFRTLQNILEVEKEMYGAEWPKVGATLALMWLKRGLRFIQVFLQSICDGERDENHPNLIRVNATKAYEMALKKYHGWIVQKIFQAALYAAPYKSDFLKALSKGQNVTEEECLEKIRLFLVNYTATIDVIYEMYTQMNAELNYKV
3RZN_1_k12
1
-8.4
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s688
P80880
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CC1=C[C@@H](Nc2ccc(C)c(Cl)c2)N2NC(Cc3ccccc3)NC2N1
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6CHQ_2_k12
1
-7.1
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723
P42212
[CH1][=Branch1][Branch2][=CH1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)C=CC(=O)O
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5NXA_2_k12
2
-5.1
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5WZU_1_k12
0
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167530311
B1JS09
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7XUC_1_k12
1
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s629
Q3UHJ0
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CC(C)[C@@H]1NN[C@H](c2cccc(NC3NCNn4ccc(CN5CCC(N)CC5)c43)c2)S1
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7LVI_1_k12
1
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