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
s650
P0A2K1
[NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][CH1][=CH1][CH0][Branch2][Ring1][Ring1][CH2][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][FH0][=CH1][Ring1][#Branch1][=CH1][CH1][Ring2][Ring1][#Branch2][Ring2][Ring1][C]
NC1=CC=C2C=CC(CNCCc3cccc(F)c3)=CC2N1
GdPdKpFaPdRwVwKaNfWqEvLvGgSdIiTaYgDfTpLqCqAvQqSfQpQdDdGdPqCdTdPpRvRdCdLdGlSpLdVpLaPrRdPvAqEvQvLlLlSvQlAqRlDvFlIlNqQvYvYcSvSvIvKvRqShGvShQpAvHsEvEvRvLsQvEvVqEnAvEvVcAvSpTfGvTgYdHdLdRdEpSvEsLvVvFvGfAvKlQvAqWlRqNaAdPqRlCdVlGqRnIvQcWsGvKfLeQaVeFaDeAaRqDvCdSaSdAqQvEvMvFvTvYvIvClNvHvIlKcYqAqTqNvRqGqNpLgRgSkAyIkTyVfFyPhQwRdAg...
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWK...
4CAR_2_k12
1
-9
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753
B9KG20
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdLaPqPdGaPaLdEpNaSqSfAwKdLfVlNcDdEpAqHfPpWfKdPdLdRdPpGqDaIdRaGwPaCdPlGlLlNlTlLlAlSrHrGvYlLaPpRvNsGqVkAhTaPlAnQsIqIlNsAsVcQcEvGrFaNqFaDgNrQlAqAsIlFqAvTsYlAqAqHcLlVqDqGaNdLlIlTqDrLmLaSgIcGhRaKqTdRcLvTsGdPdDdPdPdPpPpArSdVnGgGhLvNnEdHeGpTrFqEqGaDfAlSdMqTqRaGhDgAvFqFvGpNtNrHtDaFgNhEpTvLsFvEvQvLlVqDvYlScNvRvFqGvGvGrKwYqNaLl...
GLPPGPLENSSAKLVNDEAHPWKPLRPGDIRGPCPGLNTLASHGYLPRNGVATPAQIINAVQEGFNFDNQAAIFATYAAHLVDGNLITDLLSIGRKTRLTGPDPPPPASVGGLNEHGTFEGDASMTRGDAFFGNNHDFNETLFEQLVDYSNRFGGGKYNLTVAGELRFKRIQDSIATNPNFSFVDFRFFTAYGETTFPANLFVDGRRDDGQLDMDAARSFFQFSRMPDDFFRAPSPRSGTGVEVVVQAHPMQPGRNVGKINSYTVDPTSSDFSTPCLMYEKFVNITVKSLYPNPTVQLRKALNTNLDFLFQGVAAGCTQV...
5OXU_2_k12
0
-3.4
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s132
P0AEK6
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Ring1]
CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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LYFQSMFSYDQFFRDKIMEKKQDHTYRVFKTVNRWADAYPFAQHFSKDVSVWCSNDYLGMSRHPQVLQATQETLQRHGVGAGGTRNISGTSKFHVELEQELAELHQKDSALLFSSCFVANDSTLFTLAKILPGCEIYSDAGNHASMIQGIRNSGAAKFVFRHNDPDHLKKLLEKSNPKIPKIVAFETVHSMDGAICPLEELCDVSHQYGALTFVDEVHAVGLYGSRGAGIGERDGIMHKIDIISGTLGKAFGCVGGYIASTRDLVDMVRSYAAGFIFTTSLPPMVLSGALESVRLLKGEEGQALRRAHQRNVKHMRQLLM...
5QT3_1_k12
1
-8.3
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131707598
O60885
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@H]1O
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4R5E_1_k12
2
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753
Q2UPQ4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DDARIAAIGDVDELNSQIGVLLAEPLPDDVRAALSAIQHDLFDLGGELCIPGHAAITDAHLARLDGWLAHYNGQLPPLEEFILPGGARGAALAHVCRTVCRRAERSIVALGASEPLNAAPRRYVNRLSDLLFVLARVLNRAAGGADVLLSKIATRTGDDGTTGLGDGSRVRKDDARIAAIGDVDELNSQIGVLLAEPLPDDVRAALSAIQHDLFDLGGELCIPGHAAITDAHLARLDGWLAHYNGQLPPLEEFILPGGARGAALAHVCRTVCRRAERSIVALGASEPLNAAPRRYVNRLSDLLFVLARVLNRAAGGADVL
2ZHZ_1_k12
0
-3.2
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8172
Q03405
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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2FD6_4_k12
0
-3.2
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444205
P02945
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3RHW_4_k12
0
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446875
P31947
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O[C@H]1[C@H](O)COC[C@@H]1O
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3RDK_1_k12
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5232593
P0A0N5
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNKRRKNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASNH
3QK1_3_k12
0
-2.5
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753
P06010
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3CG4_1_k12
0
-2.7
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284
P02945
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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AMGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNSGGLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYRGMGSVGAMKSNKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYV...
4QJ1_5_k12
0
-2.4
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656936
Q9TTE5
[CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][Branch2][OH0][CH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][=CH1][Ring1][=C]
Oc1ccc(-c2cc3cc(O)ccc3o2)cc1
LdSaPlEvQvLlVlLvTlLlLvEvAlEdPfPdHfVdLdIdSaRdPdSpAdPqFdTaEqAlSsMvMlMvSrLvTlKvLlAlDlKvEvLlVvHsMvIlSsWsAqKvKsInPpGcFsVvEvLaSdLpFvDqQnVlRqLlLcElSqCcWsMqElVlLlMlMlGvLqMlWvRvScIlDvHpPqGqKwLtIpFnAgPpDnLhViLdDgRlDvEsGlKvCnVhEpGpIcLnEvIlFvDvMlLsLnAvTlTsSvRlFcRnEvLlKpLpQdHpKsElYsLsClVvKsAsMlIsLsLlNvSsSsMcSvSpRvKvLsAvHvLsLnNvAsVs...
LSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNAHVLR
1U9E_1_k12
1
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447053
Q8BGN3
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5EGH_3_k12
0
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81260
O75340
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OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
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2ZN9_2_k12
0
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s1067
P0DTC1
[CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][C@@H1][Branch1][#C][CH2][C@H1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][CH2][OH0][H][=Branch1][C][=OH0][C@@H1][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][H][CH2][C@H1][Branch1][C][CH3][CH3]
COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]1C=CNC1=O
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7M02_2_k12
2
-6.8
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s627
Q9T0N8
[CH0][=Branch2][Ring2][Ring1][=CH1][C@H1][Branch1][C][CH3][CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH1][=CH1][C@H1][Branch1][C][CH3][C@@H1][OH0][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][CH3][OH0][CH3][CH2][C@@H1][Ring1][=Branch2][CH3][Branch1][Ring2][CH2][OH0][H][C@H1][OH0][C@H1][Branch1][N][CH1][CH0][=Branch1][C][=...
CO[C@@H](C)[C@H]1C[C@H](C)[C@H]([C@@H](C)C=C[C@@H](O)CC[C@@H](C)C=C(CO)[C@H]2O[C@H](C3C(=O)COC3=O)[C@@H](C)[C@@H]3[C@@H]2CCC[C@H]3C)O1
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6NNW_2_k12
1
-12.2
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s572
P28822
[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][CH1][=CH0][Branch1][C][CH3][NH0][Ring1][Branch2][H]
CC1=CNC2=C(N1)C(=O)NC(N)N2
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3TYB_2_k12
2
-6.5
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5CV4_1_k12
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3KRV_2_k12
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7OPJ_3_k12
0
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9903
P63018
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9ETF_1_k12
1
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753
P68082
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2V1J_1_k12
0
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s98
P12821
[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
YdAdSpFvLdNdSdDlGlSvVlAlIqHpAqGlEhRpLvGdRqGvIpVdTdDpAdIrTdTdPdVqVdNdTdSqAaYdFdFdNdKdTpSvEvLvIvDcFvKvEvKvRnRdAdSdFqEgYgGvRlYrGdNdPsTlTqVvVsLlEfErKsIvScAvLlElGvAfEpStTkLdLkMfAqSwGaMlClAvSlTlVlMlLcLvAqLqVaPaAqGlGaHeIeVeTeTeTlDlCaYdRvKvTsRvIcFcIqEvTpIpLnPcKvMsGnIyTyAyTdVyIhDhPqAeDpVpGvAvLvElLvAcLvNpQpKgKqVhNaLeFyFeTyEeSaPl...
YASFLNSDGSVAIHAGERLGRGIVTDAITTPVVNTSAYFFNKTSELIDFKEKRRASFEYGRYGNPTTVVLEEKISALEGAESTLLMASGMCASTVMLLALVPAGGHIVTTTDCYRKTRIFIETILPKMGITATVIDPADVGALELALNQKKVNLFFTESPTNPFLRCVDIELVSKLCHEKGALVCIDGTFATPLNQKALALGADLVLHSATKFLGGHNDVLAGCISGPLKLVSEIRNLHHILGGALNPNAAYLIIRGMKTLHLRVQQQNSTALRMAEILEAHPKVRHVYYPGLQSHPEHHIAKKQMTGFGGAVSFEVDGD...
1I43_1_k12
1
-7.7
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s651
P0AC41
[CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][=CH0][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][O][NH0][Branch1][C][H][OH0][NH0][Ring1][=Branch2][H]
CC(=O)Nc1cccc2c1NON2
DdLwRfLwHdLfLfLpNpTqSqVqTfCfNwDqGsSgPtAfGtYkYtLkKdEaSfRpGpSaRqReWeLeLeFeLeEeGdGdWaYaCaFqNdRdEpNvCvDvSvRcYcDvTpMvRvRqLlMgShScRpDpWpPdRgThRdTaGfTfGfIcLqSaSlQdPcEvEqNfPvYfWcWnNrAhNiMyVmFyIgPrYrCrSqSrDqVlWlSfGfAdSaScKdSdEpKvNaEnYtAaFrMhGsAvLvIvIvQvEsVrVvRvEvLcLcGvRvGrLnSlGrAhKqVeLyLeLyAeGySfSaAsGsGlTlGnVqLlLfNcVqDvRvVsAqEv...
DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRA...
7B7X_2_k12
1
-7.7
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s645
E5KIB9
[CH0][Branch1][#C][CH0][=CH1][CH0][Branch1][C][CH3][=CH1][NH0][Branch1][C][H][CH2][Ring1][Branch2][=CH0][CH0][=Branch2][Ring2][S][=CH0][Branch2][Ring2][Ring2][NH0][Branch1][C][H][C@@H1][CH2][C@H1][CH2][CH2][C@H1][Branch1][Branch1][NH0][Ring1][Branch1][H][C@H1][Ring1][=Branch2][CH2][CH2][C@H1][CH2][CH2][C@@][Branch1][C]...
CC1=CNCC(C2=c3cc(C)c(=O)[nH]c3=C(N[C@@H]3C[C@H]4CC[C@H](N4)[C@H]3CCC3CCC(F)(F)CC3)NC2)=C1
NdPdPdPdPdEdTqSaNdPpNpKdPdKaRdQdTdNqQlLlQvYlLcLqRpVpVlLlKvTvLlWcKpHdQpFlAqWpPvFqQqQdPwVdDpAcVvKvLvNvLnPvDcYlYcKvIfIqKvTpPtMaDgMsGvTsIlKnKsRnLsEvNnNrYvYdWpNdAsQvEvCsIvQvDrFlNvTsMnFlTvNsCqYpIrYvNdKdPpGpDdDpIvVnLvMsAsEvAvLsEvKvLvFnLvQvKsIvNvEpLrPdTd
NPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT
6HDQ_1_k12
1
-9.6
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753
P18434
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdKpVfSkVkLkIkTkVkTkGdVfDdQdPpGcVpTvAvTqLqFvEvVlLcSvRvHfGaVkEdLwLlNdVwEdQwVdVaIdRpHrRiLiTiLiGiVtLiViCdCgPpApDvVvAlDvGdPcApLsRvHvDsVnEqAcAsIrRpKvVvGpLiDdVmSdImEdRtSdDrDpVdPdIsIdRdEdPfSfTfHkTkIkFkVkLwGaRpPaIcTdApAvAlFvGvAqVlAvRvElVcAvAvLqGvVkNaIfDpLdIkRdGwVqSeDpYpPpVtItGmLmEmLtRrViShVgPdPpGpAcDvEvAvLsRvTvAsLnNvRvVsScSvEv...
PKVSVLITVTGVDQPGVTATLFEVLSRHGVELLNVEQVVIRHRLTLGVLVCCPADVADGPALRHDVEAAIRKVGLDVSIERSDDVPIIREPSTHTIFVLGRPITAAAFGAVAREVAALGVNIDLIRGVSDYPVIGLELRVSVPPGADEALRTALNRVSSEEHVDVAVEDYTLERRAKRLIVFDVDSTLVQGEVIEMLAAKAGAEGQVAAITDAAMRGELDFAQSLQQRVATLAGLPATVIDEVAGQLELMPGARTTLRTLRRLGYACGVVSGGFRRIIEPLAEELMLDYVAANELEIVDGTLTGRVVGPIIDRAGKATAL...
8A21_2_k12
0
-2.5
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s2
P02701
[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
AdMvTfDcTfEvQlTlRqAvLlAvRvKqYcFqDvTcLlNqGvRvAvWlEvEsFnAlAvLqLaAdEqDfVaRwYeEdLaPvQvTvSrEdRiIdTtGgRsAvDrYvLsRvFvNsQvEpYdPdGfDnWkQgLkTdVwTqRdLwLgAtDdGgPqSkAiAwVtSkViNwLiTdLgGpDnEwRiLwViGkViVwFiLfEgVhVdDpGsLhVtSrRyViTyDiFyWtPdEdAdYdEdPdPdPdGdRcEpHvLpVdEdRdVdPdAdEpLrDgRdFgGdNdAdMdTaDlTqEvQlTlRqAvLlAvRvKqYlFvDvTcLlNqGvRvAvWl...
AMTDTEQTRALARKYFDTLNGRAWEEFAALLAEDVRYELPQTSERITGRADYLRFNQEYPGDWQLTVTRLLADGPSAAVSVNLTLGDERLVGVVFLEVVDGLVSRVTDFWPEAYEPPPGREHLVERVPAELDRFGNAMTDTEQTRALARKYFDTLNGRAWEEFAALLAEDVRYELPQTSERITGRADYLRFNQEYPGDWQLTVTRLLADGPSAAVSVNLTLGDERLVGVVFLEVVDGLVSRVTDFWPEAYEPPPGREHLVERVPAELDRFG
4LMI_1_k12
2
-5.9
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311
P72190
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
EdLfKfLeGaYaKeAqSeAqEqQqFdAdPqRvEvLsVlEvLlArVlAvArEvAvHlGpMgDqSaAyTeVySeDaHaFpQhPhWlRaHpQvGrGtHgAhPdFhSvLlSvWsMqTvAsVnGlEvRsTdNqRgLhLqLyGeTySpVaLdTaPcTfFaRlYhNpPlAqVvIvAlQlAsFvAqTvMvGcCvLsYrPpNpRrVyFaLhGeVhGeTlGaEfAlLqNrEhIvAvTsGpYdEpGdAdWdPdEdFpKvEvRsFlAvRrLvRvElSsVvGvLvMsRvQvLqWlScGqDaRqVdDaFdDdGdDpYrYdRgLdKhGrAdShIr...
ELKLGYKASAEQFAPRELVELAVAAEAHGMDSATVSDHFQPWRHQGGHAPFSLSWMTAVGERTNRLLLGTSVLTPTFRYNPAVIAQAFATMGCLYPNRVFLGVGTGEALNEIATGYEGAWPEFKERFARLRESVGLMRQLWSGDRVDFDGDYYRLKGASIYDVPDGGVPVYIAAGGPAVAKYAGRAGDGFICTSGKGEELYTEKLMPAVREGAAAADRSVDGIDKMIEIKISYDPDPELAMNNTRFWAPLSLTAEQKHSIDDPIEMEKAADALPIEQIAKRWIVASDPDEAVEKVGQYVTWGLNHLVFHAPGHDQRRFLE...
3B4Y_1_k12
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3DDL_1_k12
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s736
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8HJF_4_k12
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174
Q63768
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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1TTU_1_k12
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s161
Q8ZK87
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1AV5_1_k12
1
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s315
P39631
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CC1=CC(NC2=CC(N3CCN(C)CC3)NC(Sc3ccc(NC(=O)C4CC4)cc3)N2)NN1
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4AF3_1_k12
1
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753
Q52424
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2DG3_2_k12
0
-3.1
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8468
P31808
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COc1cc(C(=O)O)ccc1O
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5X1J_1_k12
1
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s74
Q9T0N8
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PWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTADLVALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAPPRINVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWTDYLYLTVGGTLSNAGISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQFGVITRARIAVEPAPARARWVRLVYTDFAAFSADQERLTAPRPASFGPMSYVEGSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYDNATAAAAAVDQELASVLGTLS...
3KJM_4_k12
1
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s512
P13501
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O[C@H]1[C@H](O)[C@@H](COS(O)(O)O)O[C@@H](O)[C@@H]1NS(O)(O)O
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1U4L_3_k12
0
-4.6
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177
P16009
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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6NWK_4_k12
0
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5288834
P12287
[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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7LNO_1_k12
0
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s638
P0DTC1
[OH0][=CH0][Branch2][Ring1][Branch2][NH0][Branch1][C][H][CH0][=CH0][CH0][=Branch1][=Branch2][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2][C@@H1][CH2][CH2][NH0][Branch1][C][CH3][CH0][=CH0][Ring1][#Branch1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1]
CN1CC[C@@H](C(=O)NC2=c3ccccc3=CNC2)c2cc(Cl)ccc21
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GGV_1_k12
1
-8.3
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5288834
P62262
[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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679
P0C024
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5QHF_1_k12
0
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8117
Q9UKU7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5FLK_1_k12
0
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10900194
A0L576
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3OKK_2_k12
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s714
Q07982
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5A06_2_k12
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s2
Q9Y233
[CH2][Branch2][Ring1][O][CH1][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH1][=CH0][Branch1][C][CH3][NH0][Ring1][=Branch2][NH0][Ring1][=N][H][CH2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][CH1][Branch1][Branch1][NH0][Ring1][=Branch1][H][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
CC1=CC(C)NC2NC(CCNC3=CC=C4C=CC=CC4N3)NN12
HdMaSdIwCdTdSpEvEqWlQvGvLlMlQpFdTdLdPdVvRvLcCpKvEvIlElLdFlHqFrDqIcGvPvFpEvNvMcWlPlGnIvFlVlYvMlVlHcRvSqCqGnTdSvClFfEdLsEsKlLsCsRrFlIsMvSsVqKqKvNqYaRdRpVaPlYaHrNhWqKsHlAlVsTqVlAlHsCnMvYsAsIlLcQvNlNvHvTpLlFdTdDsLlElRvKvGlLlLsIlAlCsLnCqHlDqLgDnHpRpGlFdSdNlScYlLcQvKvFpDpHnPpLqAcAvLvYpSvTpSlTsMrElQvHvHsFlSvQsTsVvSvIsLcQpLdEd...
HMSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVI...
6KDX_1_k12
1
-9.7
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753
P08913
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVTFDDSQDKAVLKGGPLDGTYRLLQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTEGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLAECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
7JOC_1_k12
0
-3.1
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92332561
P28720
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][R...
O=c1ccn([C@@H]2O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
SdIlEqDvLvLqAaRpKpPfKpDdLqDdDlSvAlVlAlAvFqLaKaDaKfVeVeLeVeSaGvAcGlGfTpIlGnSvElLlCvKvQsCsIvKvFsGhAyKqHaLyIeMyVeDyHqSdEvYvNsLlYvKvIsNcDvDvLvNvLvYvKnEvKrIyTdPrIhLnLdSqIlLlDpKlQvSvLvDlEvVvLcKvTvYrKvPgEqLeIyLeHyAdAdAaYdKaHdVqPvLvCcEqQvNvPvHlSvArVlIcNrNqIvLvGsTlKvIsLvClDvSsAcKvEvNsKqVrAqKeFyVeMyIeSaTeDlKcAlVpRlPhTqNtIsYnGnCl...
SIEDLLARKPKDLDDSAVAAFLKDKVVLVSGAGGTIGSELCKQCIKFGAKHLIMVDHSEYNLYKINDDLNLYKEKITPILLSILDKQSLDEVLKTYKPELILHAAAYKHVPLCEQNPHSAVINNILGTKILCDSAKENKVAKFVMISTDKAVRPTNIYGCTKRVCELYTLSMSDENFEVACVRFGNVLGSSGSVIPKFKAQIANNEPLTLTHPDIVRYFMLVAEAVQLVLQAGAIAKGGELFVLDMGKPVKIIDLAKKMLLLSNRNDLEIKITGLRKGEKLYEELLIDENDAKTQYESIFVAKNEKVDLDWLNKEIENLQ...
5BJY_1_k12
1
-8.5
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10301
P11838
[CH0][=CH0][Branch1][#Branch1][OH0][CH2][CH2][OH0][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
c1ccc2c(c1)OCCO2
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5MB0_1_k12
0
-4.7
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90207
P00157
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCOCCOCCO
AdKeVeLeVeLeYeYdSdMfYaGcHqIlEvTlMlAsRvAlVlAqEvGlAlSvKvVdDdGpAyEdVyVaVyKaRyVaPdEdTpMdPdPpQvLvFsEvKvAvGvGgKdTdQdTdAhPhVhAdTaPlQvEcLvAlDvYgDlAeIyIeFyGeTaPeTfRdFpGlNaMgSdGpQsMvRvTvFrLpDvQvTnGvGvLcWlAvSvGlAsLcYaGaKgLaAySaVyFeSySeTyGaTaGpGpGnQrEvQsThIlTvSvTvWvTvTsLcAvHsHsGnMhVdIyVdPfIqGaYvAlAcQvGvGaTdPsYrGaAqTyTyIhAlGhGnDvGs...
AKVLVLYYSMYGHIETMARAVAEGASKVDGAEVVVKRVPETMPPQLFEKAGGKTQTAPVATPQELADYDAIIFGTPTRFGNMSGQMRTFLDQTGGLWASGALYGKLASVFSSTGTGGGQEQTITSTWTTLAHHGMVIVPIGYAAQGGTPYGATTIAGGDGSRQPSQEELSIARYQGEYVAGLAVKLNGAKVLVLYYSMYGHIETMARAVAEGASKVDGAEVVVKRVPETMPPQLFEKAGGKTQTAPVATPQELADYDAIIFGTPTRFGNMSGQMRTFLDQTGGLWASGALYGKLASVFSSTGTGGGQEQTITSTWTTLAH...
3B6M_3_k12
0
-3.8
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753
P29473
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLW...
5VV6_5_k12
0
-3.5
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5232593
P07900
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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5MEE_2_k12
0
-2.8
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s589
P14749
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH1][=CH1][OH0][CH2][CH2][OH0][H]
OCCOC=COCCOCCO
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3ZUK_5_k12
0
-4.2
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679
Q8I6V3
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3M67_1_k12
0
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s171
P0C0Y8
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1JSZ_2_k12
1
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174
Q01782
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4XJ1_1_k12
0
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447315
P12677
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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5UC7_1_k12
0
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880785
P00431
[CH2][Branch1][=N][OH0][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1][CH0][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][=OH0]
Cc1ccc(OCC(=O)N2CCN(C)CC2)cc1
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6SOU_1_k12
0
-4.7
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6503
P24071
[C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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PMPFISAKSSPVIPLDGSVKIQCQAIREAYLTQLMIIKNSTYREIGRRLKFWNETDPEFVIDHMDANKAGRYQCQYRIGHYRFRYSDTLELVVTGLYGKPFLSADRGLVLMPGENISLTCSSAHIPFDRFSLAKEGELSLPQHQSGEHPANFSLGPVDLNVSGIYRCYGWYNRSPYLWSFPSNALELVVTAID
1OVZ_2_k12
0
-3.6
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s525
P39051
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
KdAeFfDqLeVeVeIeGfAlGeSlGqGrLvElAlGlWlNcAlAcTpLvYqGvKgRaVyAeVyVeDdVaQaTlSaHaGaPpPpFvYrAaAhLnGhGgTcCcVlNrVqGrCvVqPlKlKvLlMlVlTvGlAlQcYvMlDlHvLvRlElSvAvGlFvGpWdEdFdDdGpSvSpVdKaArNdWpKqKvLsIlAvAvKsNrEvAsVsLvDvIvNsKvSvYvEvGcMvFqNvDvTgEpGnLrDhFyFdLhGaWfGwSaLdEqSeKlNfVwViVfVgRfEnTdAlDdPpKpSgAdVtKpEdRiLyQgAyDpHfIyLeLyAeTnGaSw...
KAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALGGTCVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNEAVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKERLQADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIMTNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVGVKLTPKGGVQVDEFSRTNVPNI...
5S9W_3_k12
1
-13.8
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174
P52895
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SSTISFITWNIDGLDGCNLPERARGVCSCLALYSPDVVFLQEVIPPYCAYLKKRAASYTIITGNEEGYFTAILLKKGRVKFKSQEIIPFPNTKMMRNLLCVNVSLGGNEFCLMTSHLESTREHSAERIRQLKTVLGKMQEAPDSTTVIFAGDTNLRDQEVIKCGGLPDNVFDAWEFLGKPKHCQYTWDTKANNNLRIPAAYKHRFDRIFFRAEEGHLIPQSLDLVGLEKLDCGRFPSDHWGLLCTLNVV
5TVP_1_k12
0
-2.7
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753
P14061
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ARTVVLITGCSSGIGLHLAVRLASDPSQSFKVYATLRDLKTQGRLWEAARALACPPGSLETLQLDVRDSKSVAAARERVTEGRVDVLVCNAGLGLLGPLEALGEDAVASVLDVNVVGTVRMLQAFLPDMKRRGSGRVLVTGSVGGLMGLPFNDVYCASKFALEGLCESLAVLLLPFGVHLSLIECGPVHTAGSPEEVLDRTDIHTFHRFYQYLAHSKQVFREAAQNPEEVAEVFLTALRAPKPTLRYFTTERFLPLLRMRLDDPSGSNYVTAMHREVFGARTVVLITGCSSGIGLHLAVRLASDPSQSFKVYATLRDLKT...
6DTP_2_k12
0
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176
P29476
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4UPO_1_k12
0
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679
Q5J1R4
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5AI0_1_k12
0
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8117
Q8FVS7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7C6H_3_k12
0
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1234600
Q6P9V9
[CH0][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#C]
CCC(=O)Nc1ccc(C)cc1O
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MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSRQQYRALTVPELTQQMFDSKNMMAACDPRHGRYLTVAAIFRGRMS...
5S5R_1_k12
2
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753
P55245
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KRRVVVTGMGMLSPVGNTVESSWKALLAGQSGIVNIEHFDTTNFSTRFAGLVKGFDCEQYMSKKDARKMDLFIQYGIAAGIQALEDSGLEVNEENAARIGVAIGSGIGGLELIETGHQALIEKGPRKVSPFFVPSTIVNMIAGNLSIMRGLRGPNIAISTACTTGLHNIGHAARMIAYGDADAMVAGGAEKASTPLGMAGFGAAKALSTRNDEPQKASRPWDKDRDGFVLGDGAGIMVLEEYEHAKARGAKIYAEVVGFGMSGDAYHMTSPSEDGSGGALAMEAAMRDAGVTGEQIGYVNAHGTSTPAGDVAEVKGIKRA...
4JRM_1_k12
0
-3.8
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4867
Q9RME2
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OCCOCCOCCOCCOCCOCCOCCOCCOCCO
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1BSZ_1_k12
2
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s688
P09467
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CCc1cc(S(=O)(=O)NC(=O)NC2NC=C(Br)S2)ccc1-c1ccccc1
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DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYAKDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSDVNTLTRF...
5PZT_1_k12
1
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5950
P50579
[C@@H1][Branch1][C][CH3][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H]
C[C@H](N)C(=O)O
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7UO3_1_k12
0
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444655
P9WFX9
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NC(=[NH2+])c1ccccc1
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2BPQ_2_k12
2
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444205
P24228
[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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2ZMK_4_k12
0
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753
O50657
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8T2J_2_k12
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176
199793
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5A4V_1_k12
0
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174
Q93NH4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3LBG_2_k12
0
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6JXI_1_k12
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8117
P30968
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OCCOCCO
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s673
Q8TF76
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6Z58_1_k12
1
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174
Q86U86
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6ZNV_1_k12
0
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176
D2WKD9
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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7W61_3_k12
0
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9C8A_2_k12
1
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753
K9N4V7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4UD1_1_k12
0
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66584132
Q6P988
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O=C(O)C1=CNC=CN1
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6OYY_2_k12
0
-3.7
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679
Q8IL11
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6RY4_1_k12
0
-3
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81462
P00318
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OCCN(CCO)C(CO)(CO)CO
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174
Q04771
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5S7Y_4_k12
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278
P29563
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NC(=O)OP(=O)(O)O
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SMLELPPVASLKGKSITSAEQFSRADIYALIHLASAMQRKIDAGEVLNLLQGRIMTPLFFEDSSRTFSSFCAAMIRLGGSVVNFKVEASSINKGETLADTIRTLDSYSDVLVMRHPRQDAIEEALSVAQHPILNAGNGAGEHPTQALLDTLTIHSELGSVDGITIALIGDLKMGRTVHSLLKLLVRNFSIKCVFLVAPDALQMPQDVLEPLQHEIATKGVIIHRTHALTDEVMQKSDVLYTTRLQKDDAAALQSFAAKADITIDAARMRLAKEKMIVMHPLPRNDELSTTVDADPRAAYFRQMRYGMFMRMAILWSVLAS...
6JL4_3_k12
1
-7.1
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75801
P22557
[NH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][OH0][CH2][CH3][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CCOC(=O)NCc1ccccc1
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5QR9_2_k12
2
-5.1
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753
P00698
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4BZH_2_k12
0
-2.8
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9BOO_1_k12
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6OTZ_2_k12
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