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
s107
O96013
[C@@H1][Branch2][Ring2][C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][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][=Branc...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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RPKPLVDQRVSHEQFRAALQLVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVAVKKMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFLEGGALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILLTHDGRVKLSDFGFCAQVSKEVPRRKSLVGTPYWMAPELISRLPYGPEVDIWSLGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGFLDRLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNRT
4FIE_1_k12
1
-7.9
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753
P64556
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6NHL_2_k12
0
-3.3
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311
P12044
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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SAPVVGIIMGSQSDFETMRHADALLTELEIPHETLIVSAHRTPDRLADYARTAAERGLNVIIAGAGGAAHLPGMCAATRLPVLGVPVESRALKGMDSLLSIVQMPGGVPVGTLAIGASGAKNAALLAASILALYNPALAARLETFRALQTASVPNSPITED
5CVT_1_k12
2
-5.6
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s180
Q70I53
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NC1=C2NCN([C@H]3C[C@H](O)[C@H](CO[P@](=O)(O)OP(=O)(O)O)O3)C2NCN1
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7P4V_1_k12
2
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3327
593084
[CH0][Branch1][C][CH3][=Branch1][N][=CH1][CH2][CH2][CH0][Branch1][C][CH3][=CH1][CH2][OH0][H][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3]
CC(C)=CCCC(C)=CCCC(C)=CCO
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6EIZ_2_k12
2
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19893136
Q87041
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CCOCCOCCOCCOCCOCCOCCOCCOCC
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3BX8_2_k12
0
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753
Q7WUL4
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdRlKqAaPdVpRdPwTdPdLlDqRlVdIfPlArPfAqSdVwDwPfGdGaAaPwYaRwIdTdRqGpTfHeIeRaVfDaDpSdRpElArRvRlVlGqDvYvLlAcDvLlLqRcPqAaTaGvYhRpLhPyVyTyAnHdGdHdGgGqIeRyLeRyLaAdGdGdPpYaGpDaEaGkYwRkLwDaSgGyPnAsGhViTyIiTyAyRnKdAsAnGrLsFlHlGvVsQlTsLlRvQlLrLfPgPlAsVsElKfDrShAyQdPpGgPrWgLiVgAgGgGgTmItEtDgTyPfRpYfApWqRfSeAaMeLeDeVcSqRqHaFhFdGfVl...
DRKAPVRPTPLDRVIPAPASVDPGGAPYRITRGTHIRVDDSREARRVGDYLADLLRPATGYRLPVTAHGHGGIRLRLAGGPYGDEGYRLDSGPAGVTITARKAAGLFHGVQTLRQLLPPAVEKDSAQPGPWLVAGGTIEDTPRYAWRSAMLDVSRHFFGVDEVKRYIDRVARYKYNKLHLHLSDDQGWRIAIDSWPRLATYGGSTEVGGGPGGYYTKAEYKEIVRYAASRHLEVVPEIDMPGHTNAALASYAELNCDGVAPPLYTGTKVGFSSLCVDKDVTYDFVDDVIGELAALTPGRYLHIGGNEAHSTPKADFVAFM...
1M04_1_k12
0
-3.4
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s17
P20586
[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][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
SdMvIfRpDaTaLqHqDpLpHwRdPdLqGfDpTlGpLdAtVfSgPqLeGeLaGeTqVlKqFcGaRvTvIhPdDdDlRvElAvAlDvLlLvAvLlAcRvDvLrGnIgNaLeIyDeTeAePqAqYsGhRcSrElElRsLqGqPvLsLcRpGpQpRpEvHsWhVqIyVeSyKeVdGfEwEhFdVdDpGpQdStVdFgDdFqSaAlAvHrTlRvRvSrVlEvRvSsLcKvRsLnEvThDqRaIhEaLeVyLaVyHeSdDpGaNpDqLvDcIsLvEpNpShEcVnYpPvTsLvAvAvLcKcRvEvGrLrIyGsAfYyGfLySaGh...
SMIRDTLHDLHRPLGDTGLAVSPLGLGTVKFGRTIPDDREAADLLALARDLGINLIDTAPAYGRSEERLGPLLRGQREHWVIVSKVGEEFVDGQSVFDFSAAHTRRSVERSLKRLETDRIELVLVHSDGNDLDILENSEVYPTLAALKREGLIGAYGLSGKTVEGGLRALREGDCAMVTYNLNERAERPVIEYAAAHAKGILVKKALASGQDPVRASFELVFDQPGVAAAIVGTINPLHLAHNVAMAAQALKYFQSMIRDTLHDLHRPLGDTGLAVSPLGLGTVKFGRDTIPDDREAADLLALARDLGINLIDTAPAYGR...
4EXA_2_k12
0
-4.5
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753
Q3Z0G6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdDdApElLqLwVfTaVaRpGqGgRiLeRgGwIdRwLdKdTfPpGqGgPiVwStAkFfLaGfIaPaFqAfEdPqPcMaGqPlRnRqFlLaPaPtEhPgKdQhPrWdSdGdVyVhDyArTyTaFhQdSaVfCeYdQaYdVaDdTdLpYdPpGpFfEcGqTrEvMlWfNgPtNpRhEhLySdEsDrCfLwYgLkNmVkWiTaPeYpPvRqPaTpSaPaTfPfVeLeVeWeIdYeGdGdGlFqYgSgGgAdScSrLgDpVlYnDdGqRgFqLlVcQhAlEqRrThVmLyVmSyMtNhYfRhVgGfAcFrGaFfLqAdLqPdGp...
EDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHG...
6U34_1_k12
0
-3.9
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59047270
P32357
[S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][CH2][CH3]
CCS(O)(O)O
SdPdQaPlLvEvQlIlKvLvSlEcSvQvLqSvGwRhVkGfMkIwEkMaDfLlAvSpGrRhTtLdTdAgWdRqAqDvEpRkFaPaMcVfSlTvFcKlVlVlLlClGlAlVvLlAlRcVvDqAvGvDnEfQpLqEaRaKfIdHaYdRaQpQvDlLaVdDpYaSaPvVpSvEvKvHdLnApDpGgMhTgVlGvEvLlCsAlAcAcIfTqMvSvDgNqSsAsAsNqLvLsLcAvTvVqGpGhPqAvGsLsTqAvFvLlRvQvIvGpDlNpVqTaRgLaDdRdWgAnTpEvLsNqEaAqLdPpGpDdAsRhDnTiThTgPnAsSs...
SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMVSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWATELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR
2H0T_1_k12
0
-3.8
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753
P08709
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdIdRdPpEvCqFwEdLfLdRaVwLpGaKdGaGqYfGfKtVkFtQwVtRaKgVcTdGdApNrTrGgKaIiFwAiMkKtVkLgKwKcAvMsIqVvRvNdApKvDqTvAvHqTaKvAqEvRvNvIvLlEvEvVdKdHaPpFqIaVkDhLwIdYdAwFdQdTdGpGtKiLtYmLtItLiEhYdLaSlGqGaEwLqFlMvQvLcEvRvEvGlIaFdMdElDvTqAlClFlYqLlAlErIvSlMvAvLlGvHrLqHvQvKvGqIhIaYdRqDpLdKdPrEnNqIwMtLaNhHqQlGgHhVtKhLgTdDpFsGhLdCdKrEdShId...
KIRPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKAMIVRNAKDTAHTKAERNILEEVKHPFIVDLIYAFQTGGKLYLILEYLSGGELFMQLEREGIFMEDTACFYLAEISMALGHLHQKGIIYRDLKPENIMLNHQGHVKLTDFGLCKESIHDGTVTHTFCGTIEYMAPEILMRSGHNRAVDWWSLGALMYDMLTGAPPFTGENRKKTIDKILKCKLNLPPYLTQEARDLLKKLLKRNAASRLGAGPGDAGEVQAHPFFRHINWEELLARKVEPPFKPL
3WF9_1_k12
0
-3.5
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
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686921
P14340
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7HKE_3_k12
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444205
P27918
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6SEJ_3_k12
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4LUH_4_k12
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6XIE_1_k12
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446926
950750
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4JTU_3_k12
0
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753
Q9X0Z6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7O26_2_k12
0
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124934910
P55245
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6KSM_4_k12
2
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447053
A0A3B6UEU3
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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7D9P_2_k12
0
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70837
P58724
[CH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH0][Ring2][Ring1][C][OH0][H]
O=C(c1ccccc1)c1ccc(O)c(O)c1O
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6F69_1_k12
1
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444205
Q97VT7
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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LPPGPLENSSAKLVNDEAHPWKPLRPGDIRGPCPGLNTLASHGYLPRNGVATPAQIINAVQEGFNFDNQAAIFATYAAHLVDGNLITDLLSIGRKTRLTGPDPPPPASVGGLNEHGTFEGDASMTRGDAFFGNNHDFNETLFEQLVDYSNRFGGGKYNLTVAGELRFKRIQDSIATNPNFSFVDFRFFTAYGETTFPANLFVDGRRDDGQLDMDAARSFFQFSRMPDDFFRAPSPRSGTGVEVVVQAHPMQPGRNVGKINSYTVDPTSSDFSTPCLMYEKFVNITVKSLYPNPTVQLRKALNTNLDFLFQGVAAGCTQVF...
6EL0_1_k12
0
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s35
P66011
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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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EIDFDIAIIGAGPAGMTAAVYASRANLKTVMIERGIPGGQMANTEEVENFPGFEMITGPDLSTKMFEHAKKFGAVYQYGDIKSVEDKGEYKVINFGNKELTAKAVIIATGAEYKKIGVPGEQELGGRGVSYCAVCDGAFFKNKRLFVIGGGDSAVEEGTFLTKFADKVTIVHRRDELRAQRILQDRAFKNDKIDFIWSHTLKSINEKDGKVGSVTLTSTKDGSEETHEADGVFIYIGMKPLTAPFKDLGITNDVGYIVTKDDMTTSVPGIFAAGDVRDKGLRQIVTATGDGSIAAQSAAEYIEHLNDQTEIDFDIAIIGA...
4GCM_1_k12
1
-10.4
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s788
Q58175
[CH2][Branch1][#Branch1][OH0][CH1][=CH1][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH3]
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O55173
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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444205
P29016
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5L2J_4_k12
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445184
O57947
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5SZN_2_k12
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174
P53355
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4TXC_2_k12
0
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164513247
Q7MVL1
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O=C(Nc1ccc(C(=O)NCc2c(C(=O)O)oc3ccccc23)cc1)NC1CC1
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5SQ7_1_k12
1
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177
P02699
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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7ZBE_5_k12
0
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174
P06276
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ASPFRLASAGEISEVQGILRTAGLLGPEKRIAYLGVLDPARGAGSEAEDRRFRVFIHDVSGARPQEVTVSVTNGTVISAVELDTAATGELPVLEEEFEVVEQLLATDERWLKALAARNLDVSKVRVAPLSAGVFEYAEERGRRILRGLAFVQDFPEDSAWAHPVDGLVAYVDVVSKEVTRVIDTGVFPVPAEHGNYTDPELTGPLRTTQKPISITQPEGPSFTVTGGNHIEWEKWSLDVGFDVREGVVLHNIAFRDGDRLRPIINRASIAEMVVPYGDPSPIRSWQNYFDTGEYLVGQYANSLELGCDCLGDITYLSPVI...
5ZPN_2_k12
0
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8200
P0C0Y8
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5ZTY_4_k12
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4056614
O75385
[NH0][Branch1][P][CH0][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0][Branch1][C][H][C@][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
CC(CO)(CO)NC(=O)Nc1ccccc1
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MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDSKNMMAACDPRHGRYLTVAAIFRGR...
5S61_1_k12
2
-5.8
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79025
149609
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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PKFFYIKSELNGKVLDIGGQNPAPGSKIITWDQKKGPTAVNQLWYTDQQGVIRSKLNDFAIDASHEQIETQPFDPNNPKRAWIVSGNTIAQLSDRDNVLGVIKSDKGASAHICAWKQHGGPNQKFIIESE
2DRZ_2_k12
0
-4.7
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753
P0C186
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdVaTeVeAfVwPeKaEdRdAdPdGlEfRlRaVtAlLaVaPlEvVlVlAlRvLlVvKvGlGaAaRaVyReVyEeRqGcAsGnEvGlAqYvHgPhDvEvAsYnQvEvAsGrAyEhVyVdEhRqGvEcLrLqKvGrAhHqLhLyFeTyVaQePqPdPdElDsLvIlQvAsLhEdPfGnArIeVyVeGyFaVyQqPcHlKvNvLvEvLsVvRvAsLnQlAvKsKfAyTwVyIfAhMlEcLqIqPdRpIdTpRlAqQpSlMqDnAlLvSlSqQlAlTlVlAlGlYlLvAlAlIvHvAqAcRvLqSfPpRdFqFqPaMwLdTdTd...
MVTVAVPKERAPGERRVALVPEVVARLVKGGARVRVERGAGEGAYHPDEAYQEAGAEVVERGELLKGAHLLFTVQPPPEDLIQALEPGAIVVGFVQPHKNLELVRALQAKKATVIAMELIPRITRAQSMDALSSQATVAGYLAAIHAARLSPRFFPMLTTAAGTIRPAKVMVMGVGVAGLMAIATAKRLGAQVFAYDVRKAALEQALSLGAKPIELPISAELTEEEKRIQHEALRDHVAGMDVLITTAQVPGRRAPILLTEDMVERLKPGTVVVDLAAESGGNCVLTKPGEVVEVRGVRVYGPLNLPSELSVHASEMYAK...
4IZH_1_k12
0
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s611
P23360
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CC1(C)S[C@H]([C@H](C=O)NC(=O)[C@H](N)c2ccccc2)N[C@H]1C(=O)O
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8ISQ_2_k12
2
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753
P03355
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8E2B_1_k12
0
-3
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443658
Q02761
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757
P06276
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8117
P09382
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7NX9_2_k12
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439680
P84801
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5288834
B6JNP2
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C[C@H](O)CC(C)(C)O
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2P7I_2_k12
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174
Q05769
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5WKE_3_k12
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174
P55679
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8OVT_1_k12
0
-2.4
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s531
P00390
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Cc1cc2c(cc1C)N(CC(=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=C(N2)C(O)NC(O)N1
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VASYDYLVIGGGSGGLASARRAAELGARAAVVESHKLGGTCVNVGCVPKKVMWNTAVHSEFMHDHADYGFPSCEGKFNWRVIKEKRDAYVSRLNAIYQNNLTKSHIEIIRGHAAFTSDPKPTIEVSGKKYTAPHILIATGGMPSTPHESQIPGASLGITSDGFFQLEELPGRSVIVGAGYIAVEMAGILSALGSKTSLMIRHDKVLRSFDSMISTNCTEELENAGVEVLKFSQVKEVKKTLSGLEVSMVTAVPGRLPVMTMIPDVDCLLWAIGRVPNTKDLSLNKLGIQTDDKGHIIVDEFQNTNVKGIYAVGDVCGKAL...
3SQP_3_k12
1
-12.6
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753
P22906
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TKAGAGFKAGVKDYRLTYYTPDYVVRDTDILAAFRMTPQPGVPPEECGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYDIEPVPGEDNQYIAYVAYPIDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFVGPPHGIQVERDKLNKYGRGLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFVAEAIYKAQAETGEVKGHYLNATAGTCEEMMKRAVCAKELGVPIIMHDYLTGGFTANTSLAIYCRDNGLLLHIHRAMHAVIDRQRNHGIHFRVLAKALRMSGGDHL...
1IR2_1_k12
0
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s711
P24941
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CC(C)(C)[C@@H](CC(=O)O)NC1NC(C2=CNC3NC=C(F)C=C23)NC=C1F
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5JUR_1_k12
1
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174
Q9Y253
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SNRALRVLVDMDGVLADFEGGFLRKFRARFPDQPFIALEDRRGFWVSEQYGRLRPGLSEKAISIWESKNFFFELEPLPGAVEAVKEMASLQNTDVFICTSPIKMFKYCPYEKYAWVEKYFGPDFLEQIVLTRDKTVVSADLLIDDRPDITGTGAEPTPSWEHVLFTACHNQHLQLQPPRRRLHSWADDWKAILDSKRP
4MUM_4_k12
0
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s706
P0ACK1
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1I6X_1_k12
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446996
P02945
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2X6W_1_k12
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12473
Q5TCQ9
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4J9W_2_k12
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31275
P01715
[OH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1]
C1COCCO1
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4AJ0_2_k12
0
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753
Q5RB23
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5USZ_2_k12
0
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753
P30376
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6OPD_1_k12
0
-3
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753
P46828
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KRRQTNIIGVYLADYGGSFYGELLEGIKKGLALFDYEMIVCSGKKSHLFIPEKMVDGAIILDWTFPTKEIEKFAERGHSIVVLDRTTEHRNIRQVLLDNRGGATQAIEQFVNVGSKKVLLLSGPEKGYDSQERLAVSTRELTRFGIPYEIIQGDFTEPSGYAAAKKILSQPQTEPVDVFAFNDEMAIGVYKYVAETNYQMGKDIRIIGFDNSELGAFVQPRLATIAYSKHRWGMVAAEKIIHLMRGEAAESEHIYTRFIEGESFPS
3CS3_1_k12
0
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17802280
P0DOX7
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
NC1C=CC=CN1
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RTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGTQGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S7M_1_k12
0
-3.5
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s265
P23919
[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][CH1][=CH1][Ring2][Ring1][=Branch1]
Cc1cn([C@H]2C=C[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
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RRGALIVLEGVDRAGKSTQSRKLVEALCAAGHRAELLRFPERSTEIGKLLSSYLQKKSDVEDHSVHLLFSANRWEQVPLIKEKLSQGVTLVVDRYAFSGVAFTGAKENFSLDWCKQPDVGLPKPDLVLFLQLQLADAAKRGAFGHERYENGAFQERALRCFHQLMKDTTLNWKMVDASKSIEAVHEDIRVLSEDAIATATEKPLGELWK
1NN3_1_k12
1
-8.2
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753
P09211
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AAVIELGYMGISVKDPDAWKSFATDMLGLQVLDEGEKDRFYLRMDYWHHRIVVHHNGQDDLEYLGWRVAGKPEFEALGQKLIDAGYKIRICDKVEAQERMVLGLMKTEDPGGNPTEIFWGPRIDMSNPFHPGRPLHGKFVTGDQGLGHCIVRQTDVAEAHKFYSLLGFRGDVEYRIPTAELSFMHCNARDHSIAFGAMPAAKRLNHLMLEYTHMEDLGYTHQQFVKNEIDIALQLGIHANDKALTFYGATPSGWLIEPGWRGATAIDEAEYYVGDIFGHGVEATGY
2EI0_1_k12
0
-4.3
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174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GHMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLEMGHMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTV...
6YWL_2_k12
0
-3.2
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174
P22303
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GMREDMKDNVVKDKSLEFAVRIVNLYKFLVNEQKEFVMSKQILRSGTSIGANIREAEQSRADFINKLNIALKEANETEYWLELLIRTEYITREQYESINNDSTEINKLLISIIKMREDMKDNVVKDKSLEFAVRIVNLYKFLVNEQKEFVMSKQILRSGTSIGANIREAEQAQSRADFINKLNIALKEANETEYWLELLIRTEYITREQYESINNDSTEINKLLISIIKT
2RLD_1_k12
0
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767
P05820
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2XMX_2_k12
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284
P05024
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2FHL_1_k12
0
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s620
P02768
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2E20_1_k12
1
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8117
P14739
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GSHMKFTVEREHLLKPLQQVSGPLGTLPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFN...
7AZ8_2_k12
0
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s661
P21179
[NH0][Branch2][Ring1][Ring2][CH0][Branch1][S][NH0][Branch1][C][H][CH1][SH0][CH0][Branch1][C][BrH0][=CH1][NH0][Ring1][=Branch1][H][=OH0][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][CH2][C@@H1][Branch1][C][CH3][CH3][SH0][Ring1][=Branch2]
CC(C)Cc1ccc(S(=O)(=O)NC(=O)NC2NC=C(Br)S2)s1
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DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYAKDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSD...
5Q03_1_k12
1
-7.7
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73386662
Q79PF6
[CH2][Branch2][Ring1][#C][C@@H1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Ring1][=N][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0]...
Cc1[nH]c(C[C@@H]2NC(=O)C(CCC(=O)O)=C2CC(=O)O)c(CCC(=O)O)c1CC(=O)O
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4MLQ_3_k12
1
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444205
P11387
[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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3DEM_1_k12
0
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174
P16213
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8D0S_3_k12
0
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446996
Q8RNT4
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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4RCO_2_k12
0
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79734
A7LXU3
[CH2][Branch1][Branch2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOCCOCCOCCO
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4MOR_2_k12
0
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174
P0A2K1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7KBN_1_k12
0
-2.2
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8117
P18946
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7C70_5_k12
0
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753
Q9Y253
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7M89_1_k12
0
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s541
P00415
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C[C@H](CS)C(=O)N1C=CC[C@H]1C(=O)O
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AEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAVGSKASAEALTCNAYADAAEKKFDAQLARETAGTR
6U10_3_k12
0
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s588
P01040
[CH3][CH1][CH1][=CH0][Branch1][#Branch2][CH2][N@+1][Branch1][C][H][Branch1][C][H][H][NH0][Branch1][C][CH3][NH0][Ring1][O][H]
CC1C=C(C[NH3+])N(C)N1
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y56_4_k12
0
-4.8
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753
O32147
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4DER_2_k12
0
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176
Q02899
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7F5G_1_k12
0
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445395
Q9HVZ9
[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][OH1][=Branch1][C][=OH0][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH0][Branch1]...
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
HdMpIdNpAvKvLvLvQvLvMcVqEqHpSdNqDwGkIkVwVkAfEfQdEdGpNpEaStIfLtIpYdViNhPpAnFvEcRvLvTqGvYhCdAcDvDvIrLhYgQhDhCpRcFvLqQcGpEpDvHqDpQdPpGvInAvIvIvRvEvAcIvRvEvGqRhPkCdCwQdVwLdRwNgYaRhKpDvGgSdLtFfWiNwEtLkSiIkThPwVdHaNdEpAvDvQrLtTiYmYiImGiIiQiRdDtVcTrAvQvVvFvAvEvEvRvVvRvEvLvEvAvEvVvAvEvLvRvRvQvQvGvQvAvKvHd
HMINAKLLQLMVEHSNDGIVVAEQEGNESILIYVNPAFERLTGYCADDILYQDCRFLQGEDHDQPGIAIIREAIREGRPCCQVLRNYRKDGSLFWNELSITPVHNEADQLTYYIGIQRDVTAQVFAEERVRELEAEVAELRRQQGQAKH
7A6P_1_k12
1
-10.6
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177
554410
[CH1][=Branch1][C][=OH0][CH3]
CC=O
WdRcCaDdPpEpTpGrEhCd
WRCDPETGEC
8PKV_3_k12
0
-1.5
[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]
[0,1,0,1,1,0,0,0,0,1]
[0,1,0,1,1,0,0,0,0,1]
679
Q60053
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKfMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGpTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSvEvDcMqLaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNrFiLwViQgAdGpNnVdQtLwRgVfIpGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDrCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
7GJN_1_k12
0
-2
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s598
P29274
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][CH3][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring1][S]
CO[C@H]1[C@H](O)[C@@H](O)CO[C@@H]1C(=O)O
AdEqSpTaLaGqAvAlAlAvQvSlGpRaYwFeGaTeAeIdAeSlGvKcLpGvDpScAlYaTvTvIqArSlRgEhFgNqMaVyTeAhEpNpEcMqKeIqDcAnTqEpPvQdRqGpQdFgNdFnSpAsGvDvRsVrYlNvWvAnVvQvNsGrKhQaVyReGhHpTaLqAaWeHqSpQpQhPhGpWnMqQlSpLdSaGaSpTvLnRlQvAsMsIlDvHsIlNlGvVsMcGlHvYcKaGpKrIhAaQaWyDqVqVaNeEaAqFpSdDpDpGqSqGlGhRgRdDdSgNrLqQvRrTnGdNvDcWsIvElVvAsFqRvTsAnRcAv...
AESTLGAAAAQSGRYFGTAIASGKLGDSAYTTIASREFNMVTAENEMKIDATEPQRGQFNFSAGDRVYNWAVQNGKQVRGHTLAWHSQQPGWMQSLSGSTLRQAMIDHINGVMGHYKGKIAQWDVVNEAFSDDGSGGRRDSNLQRTGNDWIEVAFRTARAADPAAKLCYNDYNIENWTWAKTQGVYNMVRDFKQRGVPIDCVGFQSHFNSGSPYNSNFRTTLQNFAALGVDVAITELDIQGASSSTYAAVTNDCLAVSRCLGITVWGVRDTDSWRSGDTPLLFNGDGSKKAAYTAVLNALNGGSSTPPPSGGGQIKGVGS...
1V6W_2_k12
0
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Q9Z0Y8
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6QXL_1_k12
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3531088
O60885
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6LRE_1_k12
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8200
P00157
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6ZFU_6_k12
0
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s632
P09455
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5G65_1_k12
1
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753
Q8RQU9
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6U90_1_k12
0
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446996
P16442
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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5TJO_3_k12
0
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679
P20917
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDcMqLaNpPpNpYsEvDvLsLvIvRvKdSdNqHvNsFmLwViQgAdGpNnVdQtLwRgVfIdGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIcDdYdDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7GNT_1_k12
0
-2
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4369116
P17164
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH2][C@H1][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H][NH0][Ring1][=C][H]
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWK...
4CX2_3_k12
1
-7.2
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121233275
P02879
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644005
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4369116
248327
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4KCP_2_k12
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1483
P06820
[CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][BrH0][CH1][=CH0][Branch1][C][BrH0][CH1][=CH0][Ring1][#Branch2][BrH0]
Oc1c(Br)cc(Br)cc1Br
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CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP
1E5A_1_k12
0
-3.2
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174
O74036
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4F3I_1_k12
0
-2.2
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767
P00807
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
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KELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYDIELQYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF
1GHM_2_k12
0
-2.3
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753
Q9D2Y4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4M68_1_k12
0
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