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
45489525
Q5N3N4
[C@@][Branch1][#Branch2][CH2][OH0][CH2][C@@H1][Branch1][C][CH3][OH0][H][Branch1][#Branch2][CH2][OH0][CH2][C@H1][Branch1][C][CH3][OH0][H][Branch1][#Branch2][CH2][OH0][CH2][C@@H1][Branch1][C][CH3][OH0][H][CH2][OH0][CH2][C@@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)COCC(COC[C@@H](C)O)(COC[C@@H](C)O)COC[C@@H](C)O
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6QMM_1_k12
0
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444205
P08490
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1CCZ_1_k12
0
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444205
C0HLV2
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3MQL_2_k12
0
-3.9
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s40
Q9X0D0
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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1H1C_1_k12
2
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79025
P56680
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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1OJJ_4_k12
2
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s320
B8G5D6
[CH0][Branch2][Ring1][Branch2][CH2][CH2][CH1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][O][=CH1][CH0][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][FH0][=CH0][Ring2][Ring1][=Branch2][FH0]
CC1=CC(CCc2cc(CCN)cc(F)c2F)NC(N)=C1
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8FGR_3_k12
1
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174
Q89VI2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdDpEvLlYlRvQlSlLlEvIlIlSlRqYvLqRvEcQlAaTvGvAyKdDdTpKpPdMdGdRdSpGcAvTlSsRvKlAlLnEvTlLlRvRvVvGlDvGvVvQcRvNvHcEvTvAvFlQvGvMvLlRvKvLqDpIdKqNaElDvDsVlKvSpLcSqRvVvMlIcHvVvFqSvDpGdVdTdNdWvGvRsIvVsTnLlIsSsFsGlAsFvVvAsKnHvLcKvTvInNpQrEnSvCnIsEsPvLnAsEsSsIsTsDcVvLcVcRvTrKcRvDvWvLcVvKvQcRvGhWsDvGsFvVcEvFvFsHpVd
GDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
4HW2_3_k12
0
-2
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444205
P21836
[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
EdGpRpEdDdPpQlLqLwVfRaVaRpGqGgQiLeRgGwIdRwLdKdAdPlGvGgPtVkStAkFfLaGfIaPaFqAfEdPqPcVaGqSlRnRqFlMhPaPtEhPgKdRhPhWdSdGdVyLhDyArTyTdFhQdNaVaCeYdQaYdVqDdTdLlYpPpGpFdEcGqTrEvMlWfNgPgNpRhEhLySdEsDrCfLwYgLkNmVkWmTfPgYvPsRfPdApSaPaTaPqVeLeIeWeIeYeGdGdGlFqYgSgGgAdAcSpLgDpVlYnDdGqRhFqLlArQhVpEvGrAyViLyVmSyMtNhYfRhVgGfTcFsGqFaLqAa...
EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVL...
5FOQ_4_k12
0
-4.7
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174
P02689
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdRaDdIkTaLfLdEdCwVpGdKaGdRqYqGaEtVwWtRfGiSaWdQpGrEaNtVkAiVkKgIkFgSdSpRlDqEvKlSlWlFvRqEvTvEvLqYlNvTdVpMlLlRdHdEpNqIaLfGaFfIdAdSwDdMwTdSdRdHdSpSdTiQiLtWiLtIiTtHhYdHaEvMcGaSfLqYlDsYnLqQqLpTaTfLaDaTpVvSlClLlRqIaVlLlSlInAlSvGnLlAcHsLqHqIdEcIpFvGpKhPfArIkAfHqRqDaLdKaSrKnNqIwLgVaKhKpNvGsQyCiChIgAhDrLsGsLqAmVwMgHaSdQpSvTvNrQd...
ARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S88_1_k12
0
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174
P03372
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7YXI_1_k12
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176
P04693
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3MUE_2_k12
0
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753
P38585
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7ZTI_1_k12
0
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447053
P29476
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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8A17_2_k12
0
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81462
P29474
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OCCN(CCO)C(CO)(CO)CO
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7TSN_4_k12
0
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s39
C5D4J5
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2EHQ_2_k12
1
-10.1
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176
Q01782
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5L4N_6_k12
0
-2.3
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s548
P00520
[CH3][CH1][CH1][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][NH0][Ring1][#Branch2][CH3]
CC1C=C(CN)NN1C
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3RXP_3_k12
0
-4.9
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P05050
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4JHT_1_k12
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526555
P65828
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COCCOCCOCCOCCOCCOCCOCCO
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2Y7P_1_k12
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445395
P49336
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PRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFKLPPQLRMKNLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKEEFR...
7R4O_2_k12
1
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s475
P72940
[C@@H1][Branch2][Ring1][=Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][S@][Branch1][C][OH1][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][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][C...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OS(O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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RGVTIWLTGLSGAGKTTITHALEKKLRDSGYRLEVLDGDVVRTNLTKGLGFSKEDRDTNIRRIGFVSHLLTRNGVIVLVSAISPYAAIRQEVKHTIGDFLEVFVNAPLAVCEERDVKGLYAKARSGEIKGFTGIDDPYEPPTNPDVECRTDLEELDESVGKIWQKLVDLKYIE
5CB6_2_k12
1
-8.9
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679
Q5REY6
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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AIRKKLVIVGDGACGKTCLLIVFSKDQFPEVYVPTVFENYVADIEVDGKQVELALWDTAGQEDYDRLRPLSYPDTDVILMCFSIDSPDSLENIPEKWTPEVKHFCPNVPIILVGNKKDLRNDEHTRRELAKMKQEPVKPEEGRDMANRIGAFGYMECSAKTKDGVREVFEMATRAALQA
7G9H_2_k12
0
-1.9
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174
Q5R7J9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PWL_2_k12
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8117
Q97ML3
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P9WKD3
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7K0A_1_k12
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5281426
B8G5D6
[CH1][=CH0][CH0][=Branch1][#Branch2][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][Branch2][OH0][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][N]
O=c1ccc2ccc(O)cc2o1
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SALFEPYTLKDVTLRNRIAIPPMCQYMAEDGMINDWHHVHLAGLARGGAGLLVVEATAVAPEGRITPGCAGIWSDAHAQAFVPVVQAIKAAGSVPGIQIAHAGRKASANRPWEGDDHIAADDTRGWETIAPSAIAFGAHLPKVPREMTLDDIARVKQDFVDAARRARDAGFEWIELHFAHGFLGQSFFSEHSNKRTDAYGGSFDNRSRFLLETLAAVREVWPENLPLTARFGVLEYDGRDEQTLEESIELARRFKAGGLDLLSVSVGFTIPDTNIPWGPAFMGPIAERVRREAKLPVTSAWGFGTPQLAEAALQANQLDL...
5LNJ_1_k12
2
-6.6
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444205
P13922
[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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6CQL_1_k12
2
-5
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445395
P84751
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH1][CH0][Bran...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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AKVLVLYYSYGHIETMARAVAEGASKVDGAEVVVKRVPETMPPQLFEKAGGKTQTAPVATPQELADYDAIIFGTPTRFGNMSGQMRTFLDQTGGLWASGALYGKLASVFSSTGTGGGQEQTITSTWTTLAHHGMVIVPIGYAGGTPYGATTIAGGDGSRQPSQEELSIARYQGEYVAGLAVKLNGAKVLVLYYSYGHIETMARAVAEGASKVDGAEVVVKRVPETMPPQLFEKAGGKTQTAPVATPQELADYDAIIFGTPTRFGNMSGQMRTFLDQTGGLWASGALYGKLASVFSSTGTGGGQEQTITSTWTTLAHHGMV...
4YQE_2_k12
1
-10.7
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s718
P02766
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O=C1C[C@@H](N2CCOCC2)Oc2c(-c3ccc4c(c3)OCCO4)csc21
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5U28_3_k12
1
-8.5
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82313
Q9I685
[C@@H1][Branch1][Ring1][OH0][H][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][Ring2]
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
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MQTAAISWGTTPSIRVYTANGNKITERCYDGSNWYTGAFNQAGDNVSATCWLSGSAVHIRVYATSGGSTTEWCWDGDGWTRGAYTGLMQTAAISWGTTPSIRVYTANGNKITERCYDGSNWYTGAFNQAGDNVSATCWLSGSAVHIRVYATSGGSTTEWCWDGDGWTRGAYTGL
3ZZV_1_k12
2
-5.2
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753
P56463
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SQPSTANGGFPSVVVTAVTATTSISPDIESTWKGLLAGESGIHALEDEFVTKWDLAVKIGGHLKDPVDSHMGRLDMRRMSYVQRMGKLLGGQLWESAGSPEVDPDRFAVVVGTGLGGAERIVESYDLMNAGGPRKVSPLAVQMIMPNGAAAVIGLQLGARAGVMTPVSAQSSGSEAIAHAWRQIVMGDADVAVCGGVEGPIEALPIAAFSMMRAMSTRNDEPERASRPFDKDRDGFVFGEAGALMLIETEEHAKARGAKPLARLLGAGITSDAFHMVAPAADGVRAGRAMTRSLELAGLSPADIDHVNAHGTATPIGDAA...
4C70_1_k12
0
-3.4
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444205
P05027
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4HYT_3_k12
0
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s167
Q9I7C2
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NC1=C2CC=C(Cl)C=C2NC=C1
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8UC9_1_k12
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s420
Q8JUX6
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RSSDYYNRSTSPWNLHRNEDPERYPSVIWEAKCRHLGCINADGNVDYHMNSVPIQQEILVLRREPPPNSFRLEKILVSVGCTCVTPIVHNPKRSSDYYNRSTSPWNLHRNEDPERYPSVIWEAKCRHLGCINADGNVDYHMNSVPIQQEILVLRREPPNSFRLEKILVSVGCTCVTPIVH
5HI4_1_k12
1
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753
P15379
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5BZK_2_k12
0
-2.8
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5327006
P0AEK6
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)[C@@H](O)COP(=O)(O)O
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1QPG_1_k12
2
-5.1
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53359
O60218
[CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH0][CH0][=Branch1][Branch2][=CH1][CH1][=CH0][Ring1][#Branch2][OH0][CH3][CH0][Branch1][S][CH0][Branch1][N][NH0][Branch1][C][CH3][CH2][CH0][=Branch1][C][=OH0][OH0][H][=SH0][=CH1][CH1][=CH1][Ring2][Ring1][Ring2]
COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F
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1ZUA_2_k12
1
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10255
B1AS29
[NH0][Branch1][C][H][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][=Branch1][CH0][=Branch1][C][=CH2][CH3][CH2][Ring2][Ring1][C]
C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
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8BST_2_k12
1
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s85
O59493
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1MBB_2_k12
1
-11.9
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5231521
P18946
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8F7L_1_k12
2
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439352
P00525
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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5ON9_2_k12
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64960
P08709
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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8QQ6_2_k12
0
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s413
P07814
[NH0][Branch1][C][H][CH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][ClH0][=CH0][Branch1][#C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][ClH0][NH0][Branch1][C][H][CH1][=CH1][Ring2][Ring1][=C]
O=C(NCc1ccccc1Cl)C1=C(NCc2ccccc2Cl)NC=CN1
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7OT3_2_k12
1
-9.9
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40924317
O43613
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COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1
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6TP4_3_k12
1
-9
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Q6P988
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OCC(O)CO
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4HWL_2_k12
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753
P00918
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4RUZ_2_k12
0
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445395
Q9UJM8
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RLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFKLPPQLRMKNFETSTLSFSPEENFGDDSGLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAF...
2RDW_1_k12
1
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s736
O43557
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3QVT_2_k12
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176
P56734
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4BCS_3_k12
0
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s549
O53871
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7O1L_2_k12
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311
Q8DIQ1
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6HRJ_3_k12
0
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5287667
Q2FXB0
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CC(C)C[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7NF5_2_k12
2
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5997
P69333
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][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]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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DEDATPCVFTDVLNQSKPVTLFLYGVVFLFGSIGNFLVIFTITWRRRIQSGDVYFINLAAADLLFVCTLPLWMQYLLDHNSLASVPCTLLTACFYVAMFASLCFITEIALDRYYAIVYMRYRPVKQACLFSIFWWIFAVIIAIPHFMVVTKKDNQCMTDYDYLEVSYPIILNVELMLGAFVIPLSVISYCYYRISRIVAVSQSRHKGRIVRVLIAVVLVFIIFWLPYHLTLFVDTLKLLKWISSSCEFERSLKRALILTESLAFCHCCLNPLLYVFVGTKFRQELHLLAEPRGSQVQLVESGGGLVRPGGSLRLSCAASG...
5WB2_2_k12
2
-6.8
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753
Q96EB6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5VAS_1_k12
0
-2.5
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5288834
A8AWU7
[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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SPFPLTSMDKAFITVLEMTPVLGTEIINYRDGMGRVLAQDVYAKDNLPPFPASVKDGYAVRAADGPGDRFIIGESQAGEQPTQTVMPGQVMRVTTGAPIPCGADAVVQVEDTELIRESDDGTEELEVRILVQARPGQDIRPIGHDIKRGECVLAKGTHMGPSEIGLLATVGVTEVEVNKFPVVAVMSTGNELLNPEDDLLPGKIRDSNRSTLLATIQEHGYPTINLGIVGDNPDDLLNALNEGISRADVIITSGGVSMGEKDYLKQVLDIDLHAQIHFGRVFMKPGLPTTFATLDIDGVRKIIFALPGNPVSAVVTCNLF...
6HSN_3_k12
0
-3.3
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445184
C9E1R8
[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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2DW2_3_k12
0
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445528
Q8I566
[CH2][SH0][SH0][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Ring1][Branch2][OH0][H]
O[C@@H]1CSSC[C@H]1O
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3T38_1_k12
0
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s142
O00560
[CH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][CH1][=CH0][CH0][Ring1][#Branch1][=CH1][CH1][=CH1][CH2][Ring1][=Branch1][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][CH0][=CH1][CH0][Branch1][C][FH0][=CH1][CH1][=CH1][Ring1][#Branch1]
C[C@@H](C(=O)NC1=CNC=C2CC=CC=C21)c1cccc(F)c1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7S4B_1_k12
1
-7.6
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s722
P07342
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COC(=O)c1ccccc1S(=O)(=O)NC(=O)NC1NC(C)NC(OC)N1
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1T9D_2_k12
1
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s197
P00720
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C=C1[C@H](O)CC(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CCC(=O)CC)CC[C@@H]23)C[C@H]1O
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5ZWE_1_k12
1
-11.9
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79025
P37078
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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6RSZ_1_k12
0
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1X99_1_k12
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447315
P76422
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7R8Z_1_k12
0
-3.7
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753
P53671
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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THLRPYETLGAHADTMDGVTGTRFSVWAPNARRVSVVGQFNYWDGRRHPMRLRKESGIWELFIPGAHNGQLYKYEMIDANGNLRLKSDPYAFEAQMRPETASLICGLPEKVVQTEERKKANQFDAPISIYEVHLGSWRRHTDNNFWLSYRELADQLVPYAKWMGFTHLELLPINEHPFDGSWGYQPTGLYAPTRRFGTRDDFRYFIDAAHAAGLNVILDWVPGHFPTDDFALAEFDGTNLYEHSDPRETLIYNYGRREVSNFLVGNALYWIERFGIDALRVDAVASMIYRDYEWIPNEFGGRENLEAIEFLRNTNRILGE...
5E70_2_k12
0
-3.4
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444205
Q6P179
[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
CdDlNpCaQwPwGqTfFeCaRdKdYvNgPgVdCgKhSgCaPdPpSqTwFeSgSlItGyGhQhPnNhCtNhIgCaRdVdCaAdGdYqFwRdFwKpKaFpCdSdSrThHdNhAtEaCiEaCgIdEpGqFwHgCaLaGdPdQrCsTpRdCiEdKgDaCaRaPwGqQwEaLqTdKnQhGgCtKdTgCdSdLpGqTwFaNgDqQdNgGrTdGdVdCtRdPgWaTdNdCqSvLvDpGvRwSaVfLpKaTpGdTdTnEnKdDhVtVdCiGhPdLd
CDNCQPGTFCRKYNPVCKSCPPSTFSSIGGQPNCNICRVCAGYFRFKKFCSSTHNAECECIEGFHCLGPQCTRCEKDCRPGQELTKQGCKTCSLGTFNDQNGTGVCRPWTNCSLDGRSVLKTGTTEKDVVCGPL
5WJF_1_k12
0
-4
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s70
P05413
[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][=CH...
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
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HPLLGGAVELPDRGGHVYPARLGVRHHPWLGEHALLGAAILPGAAYAELALWAGRRDGAGRIEELTLDAPLVVADESAAQLRLVVGPADAEGRRQLTVHSRADGADADTAWTRHAQGTLVPADADAAWSGEPGAPWPPAGAEPVEVAGLYDRFADRGYQYGPSFRGVRAAWRAGDTVYAEVALPVPQPGSPRFGVHPALLDAAFQAMSLGAFFPEDGQVRMPFALRGVSSSGVGADRLRVTISPAGAEAVRIACVDERGNPVVVIDSLVARAVPVEALTPGTPGIPGAGDGALHHVAWTARPEPGVAAVQRWAVVGAADP...
8G7W_2_k12
1
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s171
A7M6E7
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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RLLPFVSSEDPAQRLKQMGTLASALTELQMEFSDDLTYSSGMAPRSANQARFEEGGMQVLTKEDIETLEQCRAMCKRGDCPPLLVVFDSREGFTVEADGQIKDMTFIAEYTGDVDYIRNREHDDCDSMMTLLLAKDPSSSLVICPDKRGNIARFISGINNHTLDAKKKQNCKCVRYSVNGECRVFLVATRDIAKGERLYYDYNGYEHEYPTQHFVKAAKSAPATGGV
5VA6_1_k12
1
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1567
P22970
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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3G4F_1_k12
0
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64960
P46976
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3U2U_2_k12
0
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24139
P04439
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6PKU_1_k12
1
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174
O02705
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4OJJ_1_k12
0
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174
Q8E372
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MKIKPVKVESIENPKRFLNSRLLTKIEVEEAIEKALKQLYINIDYFGEEYPTPATFNNIYKVMDNTEWTNGFWTGCLWLAYEYNQDKKLKNIAHKNVLSFLNRINNRIALDHHDLGFLYTPSCTAEYRINGDVKALEATIKAADKLMERYLIINCLLNIQLLFFAYEQTGDEKYRQVAVNHFYASANNVVRDDSSAFHTFYFDPETGEPLKGVTRQGYSDESSWARGQAWGIYGIPLSYRKMKDYQQIILFKGMTNYFLNRLPEDKVSYWDLIFTDGSGQPRDTSATATAVCGIHEMLKYLPEVDPDKETYKYAMHTMLR...
3ANK_2_k12
0
-2.6
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6665
P29274
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][C@@H1][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]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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DGAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSKIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSADLEDNWETLNDNLKVIEKADN...
7PX4_4_k12
1
-7.1
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7768
P02945
[NH0][Branch1][C][H][CH2][CH2][CH2][CH2][CH2][CH0][Ring1][Branch2][=OH0]
O=C1CCCCCN1
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TKALYDRDGAAIGNLQKLRFFPLAISGGRGARLIEENGRELIDLSGAWGAASLGYGHPAIVAAVSAAAANPAGATILSASNAPAVTLAERLLASFPGEGTHKIWFGHSGSDANEAAYRAIVKATGRSGVIAFAGAYHGCTVGSMAFGLILLPYPDPYRPYRNDPTGDAILTLLTEKLAAVPAGSIGAAFIEPIQSDGGLIVPPDGFLRKFADICRAHGILVVCDEVKVGLARSGRLHCFEHEGFVPDILVLGKGLGGGLPLSAVIAPAEILDCASAFAMQTLHGNPISAAAGLAVLETIDRDDLPAMAERKGRLLRDGLS...
2ZUK_1_k12
2
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20286
Q8DIF8
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5GTH_11_k12
1
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8172
857806
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6X7M_1_k12
0
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753
Q8K2P6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SVVEYEVVSKNLTSKMSHELLFSVKKRWFVKPFRHDRQLGKLHYKLLPGNYIKFGLYVLKNQDYARFEIAWVHVDKDGKIEERTVYSIETYWHIFIDIENDLNCPYVLAKFIEMRPEFHKTAWVEESNYSIAEDDIQMVESIKRYLERKI
3II2_1_k12
0
-3
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8134
Q01166
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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ALSEQLAELEKRSGGRLGVAVLDTATGRRFGYRGDERFPMCSTFKALLAAAVLARVDQGKENLDRRITYGKEDLVDYSPVTEKHVGDGMTVAELCEAAITYSDNTAANLLLEALGGPAALTAFLRSIGDNVTRLDRWEPELNTAAPGDPRDTTTPAAMAATLRTLLLGDVLSPASRQQLVDWLIANKTGDKRLRAGLPADDRVGDKTGTGEHGTTNDIAVIWPPNRAPILVAVYLTESQVDADARDAVIAEVARLVVAAWHHH
5FQI_4_k12
0
-2.7
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s665
P0C0Y9
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CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(c5c6[nH]c(cc1[nH+]2)c(C)c6C(=O)[C@@H]5C(=O)OC)C(CCC(=O)OCCC(C)CCC[C@@H](C)CCC[C@H](C)C=CCC(C)C)=C4C)c(C)c3C(C)=O
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ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAISFFFTNALALALHGALVLSAANPEKGKEMRTPDHAATFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGINGDIFSQVQVRGPADLGMTEDVNLANRSGVGPFSTLLGWFG...
3DUQ_2_k12
1
-9.3
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s743
P02945
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TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLYEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRK
3F0U_2_k12
1
-11.9
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s440
B3FWS5
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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PKCRCTPGEACWPDNSVWEAFDKTLGKGKLIKTSPIAQSCYDGPQKDLDRCAYVNKMWTDQDFQTSDPIGRNYPYNITCAPVDYAAGETPTSCILGSLPYYAVNASTREDITLTLNFAKQHNIRLVTSSTGHDLLGRSDGYGGLELWLHSFRNGVRFQKKYTSANKCTKSGWTGSAIHIDGAYQWRDVYTVAQANNVIAVGGGSPSPGAIGGWPSGGGHGPATHNFGLGADQVLEAQIMLADGRIVTANHCENSDLFRAIRGGGPGYGIVLSQHIKVHPNVKAVTAHRLAIAPRNETAENKDLLDAIAVLHQQLPALSNN...
6F74_3_k12
1
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444205
P05979
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2OYE_1_k12
0
-3.4
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5288845
O07529
[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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2ZP4_1_k12
0
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194365
P34736
[CH2][Branch1][=C][CH2][NH0][Branch1][C][H][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH2][NH0][Branch1][C][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCNCCCNCCCN
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7XIF_3_k12
2
-6
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444205
P02945
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5XF1_2_k12
0
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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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4D7J_1_k12
0
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s609
P12497
[C@H1][Branch2][Ring1][#Branch1][CH2][CH0][=CH1][CH1][=CH0][CH0][=Branch1][#Branch2][=CH0][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][CH2][OH0][Ring1][#Branch2][Branch1][#Branch1][CH2][C@@H1][Branch1][C][CH3][CH3][CH2][NH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][NH0][Branch1][C][H]...
CC(C)C[C@@H](CNC(=O)Cc1c[nH]c2ccccc12)Cc1ccc2c(c1C(=O)O)OCO2
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SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRGYSAGERIVDIIATDIQSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRGYSAGERIVDIIATDIQ
4CJQ_2_k12
1
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679
P0A0K7
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SMFLPPPECPVFEPSWEEFADPFAFIHKIRPIAEQTGICKVRPPPDWQPPFACDVDKLHFTPRIQRLNELEAQTRVKRDYTLRTFGEMADAFKSDYFNMPVHMVPTELVEKEFWRLVSTIEEDVTVEYGADIASKEFGSGFPVRDGIKLSPEEEEYLDSGWNLNNMPVMEQSVLAHITADICGMKLPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPGYAAEQLENVMKKLAPELFVSQPDLLHQLVTIMNPNTLMTHEVPVYRTNQCAGEFVITFPRAYHSGFNQGFNFAEAVNFCTVDWLPLGRQCVEHY...
6H50_2_k12
0
-2.9
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15600
Q0TEI3
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC
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GRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILAAVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFG
3HAP_3_k12
0
-4
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11006
P29473
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC
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KWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAAINAGSHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFIKQTKIRIISTIIFILFGCVLFVALPAVIFSALDAIYFVVITLTTIGFGDYVLDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAEWTANVTSSDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDEL...
6W7E_5_k12
0
-3.8
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79025
P02872
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2DVG_2_k12
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s28
O60885
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1MKY_1_k12
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s631
P08603
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O[C@]1(COS(O)(O)O)O[C@H](COS(O)(O)O)[C@@H](OS(O)(O)O)[C@@H]1OS(O)(O)O
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2V8E_2_k12
0
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s285
P63018
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NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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5AQF_3_k12
1
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s651
P27707
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CC1NC=C(COP(=O)(O)O)C(C[NH+]=C(C=CCNC(N)=[NH2+])C(=O)O)=C1O
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LDLTQHEIQALTMKYNLADAHTHQRQSASQQSIVSRLPQLWYEAEEGLQATYEKRFTEAFFQLHRQPTALVKNKTMLSYAASISTMVAGMFLKKERLAVTLIEPCFDNLYDVLANMDVPLYPIDESVFYDVDRIYPELERRVRTDALFLVDPNNPTGFSLLRHGRKGFEEVVRFCKDHDKLLLIDFCFASFTLFEPELARFDMYELLENSGVRYLAIEDTGKTWPVQDAKCALITASDDIWETVYNLHTSVLLNVSPFVLNMLTQYVRDSAADRLASVREVLTRNRECARKTLDGSILEYQEPVVKVSVAWFRVDHPELT...
6C3D_2_k12
1
-9.9
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s728
Q9Y2J2
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COC(C)(C)CCC[C@@H](C)CC=C[C@H](C)CCC=C(C)C=CCC[C@@H](C)CCC=C(C)CCC[C@H](C)CCCC(C)C
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1PCR_4_k12
1
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44468130
P29475
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CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc([C@@H](C)CNS(=O)(=O)C(C)C)cc2)cc1
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4U23_2_k12
2
-6.4
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s657
P0DOX3
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CC(C)C1=CC(NC2=C3C=C(Cl)C=CC3NC(C(=O)N3CCN[C@H](C)C3)N2)NN1
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5XVG_3_k12
1
-9.6
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s741
P02699
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NC1NC(=O)C2=C(N1)N([C@H]1C[C@H](O)[C@@H](CO)O1)CN2
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