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
11036532
P41595
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH1][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
EdEdQdGdNaKqLpHvWvAvAvLvLcIvLvMqVfIlIcPlTlIlGvGlNlTvLlVlIlLlAlVcSvLqEpKvKvLnQvYdAlTlNcYvFlLlMnSlLlAsVvAlDsLnLvVcGsLvFqVqMvPvIlAlLcLcTvIrMhFdEdAqMwWrPpLdPdLqVlLvClPlAvWsLqFlLsDlVqLlFsSlTlAlSnIlWvHsLlClAvIsSlVvDvRlYlIcAcIlKlKpPvIpQdAdNdNvSsRnAvTvAsFvIvKsIsTvVvVsWnLvIlSsInGvIlAsIvPvVsPsIvKqGdIfEdTqNvPdNnNtIgTrCrVdLdTdKcEv...
EEQGNKLHWAALLILMVIIPTIGGNTLVILAVSLEKKLQYATNYFLMSLAVADLLVGLFVMPIALLTIMFEAMWPLPLVLCPAWLFLDVLFSTASIWHLCAISVDRYIAIKKPIQANNSRATAFIKITVVWLISIGIAIPVPIKGIETNPNNITCVLTKERFGDFMLFGSLAAFFTPLAIMIVTYFLTIHALQKKAQTISNEQRASKVLGIVFFLFLLMWCPFFITNITLVLCDSCNQTTLQMLLEIFVWIGYVSSGVNPLVYTLFNKTFRDAFGRYITCNYRADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAA...
6DS0_1_k12
2
-6.1
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8172
P11309
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
TdMdAdDqEvTvIlIvLvNvVlLvGvQqYcTqRvAcHlDfRvRlDpPlDvAsMnAqAvLqFaAdPqEfAeTkIeEfIeVaDeAcVaGvGhAdSgRhStIpSdRiLqEtGgRsDvAsIsRsVvAcVsRpQqMvMdAdPdHdGdYdRqAkWtSkQgNwVdVwNdAdPwIdIwVdIdEdGpDfHkAiVkLiDkAtQkFiMwVmFkSiIwLhAaAdEdVaPdDpGvGgWdPdTpGpTdFdGdAgQhGtRdIiVgPtIdEwAtGdQmYkRiLfTmLwRgTdVdApDvGgWiVgItSrAyMmRyIhEyHtRnLdPdMdAdFrGd
TMADETIILNVLGQYTRAHDRRDPDAMAALFAPEATIEIVDAVGGASRSISRLEGRDAIRVAVRQMMAPHGYRAWSQNVVNAPIIVIEGDHAVLDAQFMVFSILAAEVPDGGWPTGTFGAQGRIVPIEAGQYRLTLRTVADGWVISAMRIEHRLPMAFG
3EJV_2_k12
0
-2.9
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6503
P11838
[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
MdSaKaGdPaAaVkGfIkDeLlGaTqTfYkSiCwViGwVaFdQdHpGnKaViEdItIfAaNfDpQvGrNhRrTiTwPtSlYkVwAfFaTdDlTaEdRiLdIgGtDpAvAlKvNvQcVcAvMvNgPqTqNrTmVdFtDrAlKlRqLqIaGlRdRwFcDpDdApVsVnQvSvDpMvKvHpWgPsFwMdVwVdNhDdApGrRhPiKwVtQwVdEaYhKsGnEdTiKdStFdYgPsElEcVsSlSlMvVnLvTlKsMvKqEvIsAvEcAvYvLvGvKhThVyTaNhAfVaVyTeVdPaApYpFdNdDpSsQrRqQvAsTvKvDv...
MSKGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKA...
5AQR_4_k12
0
-4.5
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s767
P15379
[NH0][Branch1][C][H][CH0][Branch2][Ring1][S][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][Branch1][CH2][C@@H1][CH2][CH2][CH2][NH0][Branch1][#Branch2][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH2][CH3][CH2][Ring1][O][CH2][OH0][H][=CH0][NH0][Branch1][=Branch1][CH1][=CH1][Ring2][Ring1][=Branch2][CH0][Branch1][N][CH0][=CH1...
CCS(=O)(=O)N1CCC[C@@H](C[C@@H](CO)NC2=C3NC=C(c4ccc(C)cc4)N3C=CN2)C1
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GSELWRQCTHWLIQCRVLPPSHRVTWDGAQVCELAQALRDGVLLCQLLNNLLPHAINLREVNLRPQMSQFLCLKNIRTFLSTCCEKFGLKRSELFEAFDLFDVQDFGKVIYTLSALSWTPIAQNRGIMPFPTEEDIYSGLSDQIDDTEDEDLYDCVENEEAEGDEIYEDLMRSEPKMTEYDKRCCCLREIQQTEEKYTDTLGSIQQHFLKPLQRFLKPQDIEIIFINIEDLLRVHTHFLKEMKEALGTPGAANLYQVFIKYKERFLVYGRYCSQVESASKHLDRVAAAREDVQMKLEECSQRANNGRFTLRDLLMVPMQR...
6NF1_1_k12
1
-10.1
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s832
Q63450
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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EDIRDIYDFRDVLGTGAFSEVILAEDKRTQKLVAIKCIAKEIAVLHKIKHPNIVALDDIYESGGHLYLIMQLVSGGELFDRIVEKGFYTERDASRLIFQVLDAVKYLHDLGIVHRDLKPENLLYYSLDEDSKIMISDFVLSTACGTPGYVAPEVLAQKPYSKAVDCWSIGVIAYILLCGYPPFYDENDAKLFEQILKAEYEFDSPYWDDISDSAKDFIRHLMEKDPEKRFTCEQALQHPWIAGDTALDKNIHQSVSEQIKKNFAKSKWKQAFNATAVVR
4FG9_1_k12
1
-7.3
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753
P13922
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SGGGGGILEKLGDICFSLRYVPTAGKLTVVILEAKNLKKMDVGGLSDPYVKIHLMQNGKRLKKKKTTIKKNTLNPYYNESFSFEVPFEQIQKVQVVVTVLDYDKIGKNDAIGKVFVGYNSTGAELRHWSDMLANPRRPIAQWHTLQVEEEVDAMLAV
1UOW_1_k12
0
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225936
P07741
[CH3][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][C][CH3][OH0][H]
C[C@@H](O)[C@@H](C)O
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4LSQ_1_k12
0
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174
P0DTD1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4U8L_1_k12
0
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64960
A5IKD4
[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]
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1J84_1_k12
0
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174
P02945
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6XSX_2_k12
0
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174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7UGF_2_k12
0
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444205
O14230
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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APSPLYSVEFSEEPFGVIVHRQLDGRVLLNTTVAPLFFADQFLQLSTSLPSQYITGLAEHLSPLMLSTSWTRITLWNRDLAPTPGANLYGSHPFYLALEDGGSAHGVFLLNSNAMDVVLQPSPALSWRSTGGILDVYIFLGPEPKSVVQQYLDVVGYPFMPPYWGLGFHLCRWGYSSTAITRQVVENMTRAHFPLDVQWNDLDYMDSRRDFTFNKDGFRDFPAMVQELHQGGRRYMMIVDPAISSSGPAGSYRPYDEGLRRGVFITNETGQPLIGKVWPGSTAFPDFTNPTALAWWEDMVAEFHDQVPFDGMWIDMNEPS...
8CB1_5_k12
0
-4.5
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62551
P48499
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
EdVvEvAvLvEvKvKvVvEvAvLvEvKcVvQvKvLvEvKvKvVvEvAcLvEvHvGvWpDpGnRdEdVvEvAvLvEvKvKvVvEvAvLvEvKcVvQvKvLvEvKvKvVvEvAcLvEvHvGcWpDpGnRd
EVEALEKKVEALEKVQKLEKKVEALEHGWDGREVEALEKKVEALEKVQKLEKKVEALEHGWDGR
6Q22_2_k12
0
-3
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[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]
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[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]
[0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0]
753
P04181
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdPdPaTdSlDvDrIvFvEvRvEcYvKvYpGpAdHpNpYdHdPdLdPsVfAaLwEdRdGwKfGfIqYwLtWaDgVpEvGgRaKiYfFgDeFqLcSlSvYlSvAlVqNlQvGtHpCpHdPvKlIlVvNvAlLlKvSvQcVvDvKpLfTwLaTpSfRpAvFdYdNdNdVqLlGvEvYlEfEvYvIvTcKvLvFlNvYaHaKtVkLwPkMdNfTaGqVlEvAlGvEvTvAvCvKvLlAlRqKlWcGlYcTpVpKlGnIaQpKpYpKlAaKaIeVeFeAeAaGlNaFaWrGdRqTdLlSaArIlSlSqSyTpDdPcTvSrYpDp...
GPPTSDDIFEREYKYGAHNYHPLPVALERGKGIYLWDVEGRKYFDFLSSYSAVNQGHCHPKIVNALKSQVDKLTLTSRAFYNNVLGEYEEYITKLFNYHKVLPMNTGVEAGETACKLARKWGYTVKGIQKYKAKIVFAAGNFWGRTLSAISSSTDPTSYDGFGPFMPGFDIIPYNDLPALERALQDPNVAAFMVEPIQGEAGVVVPDPGYLMGVRELCTRHQVLFIADEIQTGLARTGRWLAVDYENVRPDIVLLGKALSGGLYPVSAVLCDDDIMLTIKPGEHGSTYGGNPLGCRVAIAALEVLEEENLAENADKLGII...
6OIA_1_k12
0
-3.1
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92729
Q9K151
[CH2][Branch2][Ring1][N][C@@][Branch1][C][CH3][OH0][CH0][=CH0][Branch1][#C][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][C][CH3][=CH0][Ring1][=Branch2][CH3][CH2][CH2][Ring1][#C][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2
TdDdSdFpLlLvRlFlLcRlAlRvDvFnDpLvDvLqAsWvRqLlLvKvNlYqYlKcWlRqAvEpCpPvEgIqSaAlDqLqHfPcRpSlIpIlGqLlLlKlAlGlYqHwGfVwLfRpSaRaDwPpTqGqSaKtVeLiIeYgReIvAqHsWdDdPlKvVrFdTaApYsDsVvFvRsVvSvLvInTvSqEvLvIvVsQpEdVvEsTqQsRnNrGfIhKeLyIeFyDeLcEpGpWpQdFvSsHnAvFvQrIlTdPlSsVnAlKlKsIvAqAcVcLqTaDrShFpPsLtKdVhRqGaIyHeLyIeNqEdPdVpIvFcHvAvVsFv...
TDSFLLRFLRARDFDLDLAWRLLKNYYKWRAECPEISADLHPRSIIGLLKAGYHGVLRSRDPTGSKVLIYRIAHWDPKVFTAYDVFRVSLITSELIVQEVETQRNGIKLIFDLEGWQFSHAFQITPSVAKKIAAVLTDSFPLKVRGIHLINEPVIFHAVFSMIKPFLTEKIKERIHMHGNNYKQSLLQHFPDILPLEYGGEEFSMEDICQEWTNFIMKSEDYLSSISESIQ
6ZPD_2_k12
1
-10
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Q9WVK7
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62551
P18031
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9BZQ_2_k12
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445999
P00690
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1JFH_2_k12
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753
P22756
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5MFV_1_k12
0
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8172
A5PJS2
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6NQL_1_k12
0
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356
P97438
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCC
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6W85_1_k12
0
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445395
O28126
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MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIE
3W71_1_k12
1
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s580
Q9YMG2
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CCCCC=CCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC=CCCCCCC)CO[P@@](=O)(O)OC
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1YUC_2_k12
1
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134780199
O34524
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CCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCCCC
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NILSKISSFIGKTFSLWAALFAAAAFFAPDTFKWAGPYIPWLLGIIMFGMGLTLKPSDFDILFKHPKVVIIGVIAQFAIMPATAWCLSKLLNLPAEIAVGVILVGCCPGGTASNVMTYLARGNVALSVAVTSVSTLTSPLLTPAIFLMLAGEMLEIQAAGMLMSIVKMVLLPIVLGLIVHKVLGSKTEKLTDALPLVSVAAIVLIIGAVVGASKGKIMESGLLIFAVVVLHNGIGYLLGFFAAKWTGLPYDAQKALTIEVGMQNSGLAAALAAAHFAAAPVVAVPGALFSVWHNISGSLLATYWAAKA
3ZUX_1_k12
2
-5.1
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5232593
P02945
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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6NLP_2_k12
0
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176
P48147
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3DDU_3_k12
0
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176
P13751
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6VB5_3_k12
0
-3.3
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s635
C0HJX1
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][N][NH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH1][=CH0][Ring2][Ring1][C][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring1][#Branch2]
CC1CCN(C2C=C(c3ccc(C(F)(F)F)cc3)NC(N)N2)CC1
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4QAC_1_k12
1
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439709
P03367
[C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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5FIX_4_k12
2
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7QM9_1_k12
0
-2.1
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3776
O08600
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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6NJT_1_k12
0
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s1046
Q04771
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C1=CNC2C=CC=C(C3=CNN4C=C(c5ccc(N6CCNCC6)cc5)CNC34)C2=C1
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TVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGTQGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKIVARDITLLECVGKGRYGEVWRGSW...
5OXG_1_k12
1
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679
P07711
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7X32_2_k12
0
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243
Q4WL81
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(O)c1ccccc1
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1GYX_1_k12
2
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s955
P0DTC1
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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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6VLO_2_k12
1
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174
Q6B0I6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PLN_1_k12
0
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753
Q6P988
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHPLK...
7BO1_4_k12
0
-2.7
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s866
P49841
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH1][=CH1][Ring2][Ring1][Ring1]
OCCN1C=CN(CCS(O)(O)O)CC1
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3SD0_2_k12
0
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5566
P61823
[CH0][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][#Branch2][SH0][CH0][=CH0][Branch2][Ring1][C][NH0][Ring1][Branch2][CH2][CH2][CH2][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][P]
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
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QLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMT
1A29_1_k12
2
-6.5
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64960
P0AEX9
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPAAAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSAVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAAT...
3DM0_1_k12
2
-5.3
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s496
P07900
[ClH0][CH0][=CH0][CH1][=CH1][CH1][=CH1][CH0][Ring1][=Branch1][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][NH0][Ring1][N][H]
CC1=c2ccccc2=C(Cl)NN1
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VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE
2XDS_1_k12
1
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7ZI9_1_k12
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s729
P16544
[C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][SH0][CH2][CH2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][C@@][Branch1][C][CH3][CH2][CH2][C@@H1][C@@][Branch1][C][CH3][CH2][CH2][CH0][=Branch1][C][=OH0][CH1][=CH0][Ring1][Branch2][CH2][CH2][C@H1][Ring1][N][C@@H1][Ring1][P][CH2][C...
CC(=O)NCCSC(=O)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
SdEvAvQvRvElRlRlKvRlIlLlDvAlTlMqAvIqAlSqKvGaGaYqEvAsVqQdMlRvAsVsAcDvRrAsDvVhAdVsGvTvLvYcRvYvFaPvSdKnVlHlLsLlVlSvAsLlGlRvEvFlSvRvIvDvApKvGdApTaPlFlQvRlLlNlFvMvVlGvKvLvNlRvAvMcQvRvNrPvLsLsTlErArMnTlRcAsYvVvFvAdDdApSvAcAvSvEsVnDvQnVsElKqLsIqDlSqMvFsAqRcAsMrAvNvGhEdPgTdEpDvQsYsHvIlAsRvVvIlSvDvVlWlLsSvNvLsLvAcWvLsTvRvRvAdSp...
SEAQRERRKRILDATMAIASKGGYEAVQMRAVADRADVAVGTLYRYFPSKVHLLVSALGREFSRIDAKGATPFQRLNFMVGKLNRAMQRNPLLTEAMTRAYVFADASAASEVDQVEKLIDSMFARAMANGEPTEDQYHIARVISDVWLSNLLAWLTRRASATDVSKRLDLAVRLLIGD
5CXI_1_k12
1
-12
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174
Q07422
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdPwAeIkGeIwDeLlGdTqTfYkSiCwViGwVgWdRdNpDnTaViDdItVfPqNaDpQvGrNhRrTiTfPtSlYkVwAfFaTdElTaEdRiLdIgGgDpAvAlKvNvQcVcAlRvNgPqEqNgTiVdFgDrAlKlRqLqIqGlRdKfFcDpDdQvAsVnQvSvDvMqTvHpWgPnFyKdVwVdRqGdPpKpDrKfPiIwItSwVdNaYhLnGnEdKiKdEiFdHgAsElEcIsSsAlMvVvLvQlKsMvKqEvIsSvEcAvYvLvGvRhQhIaKaNhAfVeVyTeVdPaApYpFdNdDpSsQnRqQvAsTvKcDvAsGs...
GPAIGIDLGTTYSCVGVWRNDTVDIVPNDQGNRTTPSYVAFTETERLIGDAAKNQVARNPENTVFDAKRLIGRKFDDQAVQSDMTHWPFKVVRGPKDKPIISVNYLGEKKEFHAEEISAMVLQKMKEISEAYLGRQIKNAVVTVPAYFNDSQRQATKDAGAIAGLNVMRIINEPTAAAIAYGLDKKGTGERNVLIFDLGGGTFDVSLLTIEDGIFEVKATAGDTHLGGEDFDNRLVEFCVQDFKRKNRGMDLTTNARALRRLRTQCERAKRTLSSSTQATIELDSLYEGIDYSVAISRARFEELCADYFRATLAPVEKVL...
3KVG_1_k12
0
-2.7
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8117
P23458
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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NTYVTPQAFWNLYFDFTGDETPGYPKGKINISQTLFQSEMKKNEGQLILFINSTLYIYNSDRQLKLKQLMRTAPNSGFTEMTAISHIGPALMYLAKIKENGDASWKSQMENLLKDIQAVKVINAQTPNNWLEQVNAPAWKPHLTTIHNMIDYACSMAGNYMSDVLNEKLSFDMASLQNDFLNGNKTYPIPYNNVMIGTFMLTALQSMDQLHSKISQLKIDWPHAKVIIRFVAGSNVSAGVSKGSNWLVPFVQALSNNKLATDRIYITPYAAVKPSLGAQELTQADYNYYNNTVWGARHNRRIIANEVFTNITSIFLPDRP...
4JX2_3_k12
0
-2.8
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140430644
P29476
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CN1C[C@H](CCn2c3c(c4ccccc42)C(=O)NCC3)CC1=O
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6PS9_1_k12
1
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679
Q06187
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
7N5X_1_k12
0
-1.8
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127053005
P33981
[CH2][C@@H1][Branch1][C][CH3][NH0][Branch1][C][H][CH0][=CH0][Branch2][Ring1][Branch2][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][Branch1][=C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0][NH0][Branch1][C][H][CH0][Ring2][Ring1][=Branch2][=OH0]
C[C@@H]1CC(=O)Nc2cccc(C(=O)NCc3ccccc3)c2N1
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5I86_3_k12
1
-8.7
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57138572
P29255
[CH1][=Branch2][Ring1][O][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][CH2][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][Ring1][N][=OH0]
CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
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MTISPPEREAKAKVSVDNNPVPTSFEKWGKPGHFDRTLARGPKTTTWIWNLHANAHDFDSQTSDLEDVSRKIFSAHFGHLAVVFVWLSGMYFHGAKFSNYEGWLADPTHIKPSAQVVWPIVGQGILNGDVGGGFHGIQITSGLFYLWRASGFTDSYQLYCTAIGGLVMAALMLFAGWFHYHVKAPKLEWFQNVESMMNHHLAGLLGLGSLGWAGHQIHVSMPINKLLDAGVAPKDIPLPHEFILEPSKMAELYPSFAQGLTPFFTLNWGVYSDFLTFKGGLNPVTGGLWLSDTAHHHLAIAVLFIIAGHMYRTNWGIGHS...
5OY0_6_k12
1
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284
Q9BS26
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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TSLDTENIDEILNNADVALVNFYADWCRFSQMLHPIFEEASDVIKEEFNQVVFARVDCDQHSDIAQRYRISKYPTLKLFRNGMMMKREYRGQRSVKALADYIRQQKSDPIQEIKRNIIGYFEQKDSDNYRVFERVANILHDDCAFLSAFGDVDNIIYKPPGHSAPDMVYLGAMTNFDVTYNWIQDKCVPLVREITFENGEELTEEGLPFLILFHMKEDTESLEIFQNEVARQLISEKGTINFLHADCDKFRHPLLHIQKTPADCPVIAIDSFRHMYVFGDFKDVLIPGKLKQFVFDLHSGKLHREFSSPPESSFQKLAPS...
2R2J_1_k12
0
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769265
P0AEX9
[C@@H1][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][CH2][CH2][NH0][Branch1][P][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][Ring2][Ring1][Branch1]
NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1
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5RYE_2_k12
2
-5.3
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174
P00760
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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284
P61823
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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8OQC_1_k12
0
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174
P97438
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6PIX_2_k12
0
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679
P0C6U8
[OH0][=S@@][Branch1][C][CH3][CH3]
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3PZ1_1_k12
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444205
A0A0C5URS1
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4OC6_3_k12
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5288845
P02945
[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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5KJ6_2_k12
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753
P19181
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7A4D_3_k12
0
-3
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5QBS_1_k12
0
-1.8
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11005
P94421
[CH2][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC(=O)O
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ITCGQVNSAVGPCLTYARGGAGPSAACCSGVRSLKAAASTTADRRTACNCLKNAARGIKGLNAGNAASIPSKCGVSVPYTISASIDCSRVS
1UVA_1_k12
2
-6.1
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12405
P27756
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2Z73_2_k12
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22882465
O59346
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5RZL_3_k12
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174
P42330
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3R58_2_k12
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4WUI_1_k12
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s702
Q28142
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6MMO_1_k12
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s98
Q9Y5F6
[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
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1TAR_1_k12
2
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174
Q6NSJ0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8J52_1_k12
0
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s110
P0DTC1
[ClH0][CH0][=CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][Ring1][Branch2][NH0][Branch1][C][CH3][CH2][C@@H1][CH2][CH2][OH0][CH2][Ring1][Branch1]
CN(C[C@@H]1CCOC1)C1NCNC=C1Cl
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SFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLSMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAV...
5S2N_1_k12
0
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s17
P0A2K1
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OCCN1CCN(CCS(O)(O)O)CC1
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3NSW_1_k12
2
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125132
Q6P988
[CH2][Branch2][Ring1][Ring2][CH2][NH0][Branch1][C][H][C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][CH2][NH0][Branch1][C][H][C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)(CO)NCCCNC(CO)(CO)CO
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GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNEKGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWTGAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNKGPEVREYREKVET...
6QZR_1_k12
0
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5287667
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90655273
P30656
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OS(O)(O)CCN1CCOCC1
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4QLS_2_k12
0
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444367
P10584
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CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1N
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APVPVTKLVCDGDTYKCTAYLDFGDGRWVAQWDTNVFHTG
6FX1_1_k12
0
-3.2
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753
Q9Y233
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4D3A_1_k12
0
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s63
P9WQ81
[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][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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LTPEQIIAVDGAHLWHPYSSIGSPVVAVAAHGAWLTLIRDGQPIEVLDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLVDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYHGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQLAQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAAGALMHGPTFMANPLACAVSVA...
3TFT_1_k12
2
-6.5
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8141
P02945
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCCC
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ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GA9_4_k12
0
-3.4
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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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2A7X_1_k12
0
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311
P03951
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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3SOS_2_k12
0
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177
Q8DIF8
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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2FAL_1_k12
0
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25632809
P16083
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4BLR_1_k12
1
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753
P9WID5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6C9N_2_k12
0
-4.3
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8076
P00651
[CH2][Branch1][Ring2][OH0][CH2][CH3][CH2][OH0][H]
CCOCCO
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MVILGVGYFLLGLILLYYGSDWFVLGSERIARHFNVSNFVIGATVMAIGTSLPEILTSAYASYMHAPGISIGNAIGSCICNIGLVLGLSAIISPIIVDKNLQKNILVYLLFVIFAAVIGIDGFSWIDGVVLLILFIIYLRWTVKNGSAEIEKNNPSVVFSLVLLIIGLIGVLVGAELFVDGAKKIALALDISDKVIGFTLVAFGTSLPELMVSLAAAKRNLGGMVLGNVIGSNIADIGGALAVGSLFMHLPAENVQMAVLVIMSLLLYLFAKYSKIGRWQGILFLALYIIAIASLRMGGG
5HXC_3_k12
0
-3.3
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176
P92506
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4UHD_2_k12
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444205
Q16790
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6E7R_2_k12
0
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445395
Q46E80
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3B6K_2_k12
1
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s185
P00791
[C@H1][Branch2][Ring2][=Branch2][CH2][C@@H1][Branch2][Ring2][C][C@@H1][Branch2][Ring1][Branch1][NH0][Branch1][P][CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH1][NH0][Branch1][C][H][CH2][SH0][Ring1][=Branch1][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][OH0][H][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1...
CC(C)C1NC(CN(C)C(=O)N[C@H](C(=O)N[C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCC2=CNCS2)C(C)C)=CS1
IdGfDkEfPwLwEfNcYdLlDlTfEfYtFwGtTwIkGfIwGaTvPvAtQdDiFfTtVaIgFaDkTlGqSaSfNaLaWeVfPeSaVpYlCaSdSeLlAlCsSvDpHgNdQhFdNyPqDvDpShSpTfFkEaAfTdSaQdEkLwSwIdTqYdGpTaGwSiMfTiGfIgLkGiYfDtTfVmQgVgGrGnIfStDlThNrQaIiFhGgLhStEhTyEtPdGdSdFpLsYnYpAdPpFgDgGyIyLqGyLdAaYdPqSvIrShAtSpGsAgThPgVrFlDnNsLcWvDvQvGvLvVaSvQaDsLkFwSwVwYaLdSaSpNpDsDd...
IGDEPLENYLDTEYFGTIGIGTPAQDFTVIFDTGSSNLWVPSVYCSSLACSDHNQFNPDDSSTFEATSQELSITYGTGSMTGILGYDTVQVGGISDTNQIFGLSETEPGSFLYYAPFDGILGLAYPSISASGATPVFDNLWDQGLVSQDLFSVYLSSNDDSGSVVLLGGIDSSYYTGSLNWVPVSVEGYWQITLDSITMDGETIACSGGCQAIVDTGTSLLTGPTSAIANIQSDIGASENSDGEMVISCSSIDSLPDIVFTINGVQYPLSPSAYILQDDSCTSGFEGMDVPTSSGELWILGDVFIRQYYTVFDRANNKVG...
6XCY_1_k12
1
-10.3
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753
P72158
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdKeIeGeIeIeGdAqGaQlLlAlRlMvLlSlLvAlGaTvPvLvGvLyEaFyHeCyLeGdKdNpGpDhClAnEcEvVrVhKdTyVyThDhIdEpLlTvKvVlNvDvVvVlAvWvAlKlQvFgDqVeIyTeFyEaNdElNlIdSdHlEvLsIvKvAsInNcHvErVhShVyYaPdShAsKvAvIsAvIqSqQqDfRvLvLsEvKvSvFvMcQvDvHvGvIaAaTaAfKdFkVdNfIdDqSdLlAvKrLlQvSvAvVcDvDvHrGhLdPqAkIkLkKaTfRgRhFdGdYdDlGqKpGrQiFfVtIdRhSdQpEvDsIsTvKv...
MKIGIIGAGQLARMLSLAGTPLGLEFHCLGKNGDCAEEVVKTVTDIELTKVNDVVAWAKQFDVITFENENISHELIKAINHEVSVYPSAKAIAISQDRLLEKSFMQDHGIATAKFVNIDSLAKLQSAVDDHGLPAILKTRRFGYDGKGQFVIRSQEDITKAWDVLKDAPDGLIYEAFVDFDYEVSQICTADLKGNIAFYPLARNTHKQGIIVESEAPFENVVLAEKAQQIAKILVKEFAYVGTLAIEFFVKELIVNEIAPRVHNSGHWSIDGAVTSQFENHVRAIAGLILGDTTSRKTVMLNCIGGMPATKDLAALDRVK...
4MA5_3_k12
0
-2.8
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s521
P29473
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CC1=CC(=CCCCCO[C@H]2CNC[C@H]2CC2C=C(C)C=C(N)N2)NC=C1
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4CWZ_1_k12
1
-9.3
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s789
Q8DIQ1
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COc1cccc(C2=CNC(N)=C(N3CCC(C(=O)O)CC3)N2)c1
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2XKE_1_k12
1
-8.1
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s1079
O57978
[OH0][=CH0][Branch1][S][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][CH2][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][C][CH3][NH0][Branch1][C][H][CH1][Ring1][Branch2][CH3]
CC1=C(CC(=O)NC2C=CC=CN2)C(C)NN1C
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y5G_2_k12
1
-7.5
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444205
P52041
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4NDZ_1_k12
0
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s664
P15207
[CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][Ring1][O][=CH0][Branch1][S][CH2][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][Branch2][NH0][Branch1][C][H][NH0][Ring1][#C][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3]
Cc1ccc(C)c(CC2=C3C(N)NCNC3N(C(C)(C)C)N2)c1
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2PIP_3_k12
2
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8172
Q9HX08
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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2F3O_2_k12
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753
P32882
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4ZD4_1_k12
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O60760
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5AIV_2_k12
2
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174
P12581
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6TXO_4_k12
0
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