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
s110
P29477
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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EIVYTHDTGLDYITYSDYELDPANPLAGGAAWIEGAFVPPSEARISIFDQGYLHSDVTYTVFHVWNGNAFRLDDHIERLFSNAESMRIIPPLTQDEVKEIALELVAKTELREAFVSVSITRGYSSTPFERDITKHRPQVYMYAVPYQWIVPFDRIRDGVHAMVAQSVRRTPRSSIDPQVKNFQWGDLIRAVQETHDRGFEAPLLLDGDGLLAEGSGFNVVVIKDGVVRSPGRAALPGITRKTVLEIAESLGHEAILADITLAELLDADEVLGCTTAGGVWPFVSVDGNPISDGVPGPITQSIIRRYWELNVESSSLLTPV...
3WWI_1_k12
1
-7.3
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62551
P0DOX8
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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6AVN_2_k12
0
-3.6
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174
Q9F234
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4XPP_1_k12
0
-2.9
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s17
C3LR00
[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
AdLaLaEqIfIaHaYpPpSdKqIlLlRqTaIqSaKdEaVdVdSdFlDdApKvLvHvQvQlLvDvDnMqYvEvTnMcIvAvSvEvGhIqGkLaAaAsIsQrVrGpLhPrLfRqMkLmIkIgNfLaPaQdEpDvGrVhQtHdKpEvDrCmLfEiIfIgNpPkKdFwIpEdTfGaGaSkMdMwYdKwEdGdCdLpSrVhPpGpFdYiEdEiVaEiRfFtEqKkVtKwImEwYgQaNgRsFvArEdViKdViLdEiAdSgEdLpLvArVvAnIvQvHqErInDcHsLnNnGsVdLhFrVlDvKrLdSdIpLvKvRvKvKvFvEv...
ALLEIIHYPSKILRTISKEVVSFDAKLHQQLDDMYETMIASEGIGLAAIQVGLPLRMLIINLPQEDGVQHKEDCLEIINPKFIETGGSMMYKEGCLSVPGFYEEVERFEKVKIEYQNRFAEVKVLEASELLAVAIQHEIDHLNGVLFVDKLSILKRKKFEKEL
4E9B_2_k12
0
-4.4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0...
753
P01857
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdPdKpFfPdRwVwKaNfWpEvLvGgSdIiTaYgDfTpLlCqAvQqSfQdQdDdGwPqCdTdPvRvRdCdLpGlSpLdVpLdPtRdPfAlEvQvLlLlSvQlAlRlDvFlIlNqQvYvYcSvSvIvKvRnSpGpShQpAvHsEvEvRvLnQvEvVqEvAvEvVcAvSpTfGvThYdHdLdRdEpSvEsLvVvFvGqAvKlQvAqWvRqNaAePqRqCdVlGqRnIvQcWsGvKfLeQaVeFaDeAaRqDvCdSaSdAqQvEvMvFvTvYvIvClNvHvIlKcYqAqTpNvRqGqNaLgRgSwAyIkTyVfFyPhQwRdAd...
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWK...
3RQP_1_k12
0
-3.9
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185394
O95405
[C@H1][Branch2][Ring1][=Branch2][CH2][OH0][CH0][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][CH0][=CH0][Branch1][Branch1][NH0][Ring1][Branch1][H][CH1][=CH1][CH1][=CH1][Ring1][Branch2][Branch2][Ring1][Ring1][CH2][NH0][Branch1][C][H][CH2][CH2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][CH3][OH0][H]
COc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c12
DdEvVvWvVlVvGvMvGlIvVvMlSvLvIlVlLvAlIlVqFvGlNlVvLlVlIvTvAlIcAvKpFdEpRvLnQvTaVlTlNsYvFlIvTnSlLlAsCvAlDlLnVcMlGsLpAlVaVsPvFqGlAsAvHcIvLsMvKvMwWaTdFpGfNlFvWsClElFvWnTqSlIsDvVqLlCsVlTlAlSnIlWlTsLlClVvIsAlVvDqRlYlFvAlIcTpSdPpFnKrYqQhSgLpLdTdKsNvKvAsRvVvIvIsLvMvVsWnIvVvSsGnLcTlSrFnLvPcIsQvMvHvWvYfRaAdTpHdQpEvArIvNvCqYsAvEdEg...
DEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIWTLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSL...
6PS3_3_k12
1
-10.7
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162678542
P0DOX8
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5SDT_1_k12
1
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174
Q60737
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8QQB_1_k12
0
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8172
P11609
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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DRMLAAMILPCVVVAVDLAAARVRVRSGDWTSGWLRWHSLAAGKVRHWRAPSIGEQGVLLSPSGGVSMGTFIPGLYGDAGTAPDNSASSETWRFDDGASLSYDWAAHRYRVELPSGTVEVRVGASEVRVSDGAVSLKAPKISLEGPVEIAGTLTVSGDILGGGSIIDTSYVSAEHDRMLAAMILPCVVVAVDLAAARVRVRSGDWTSGWLRWHSLAAGKVRHWRAPSIGEQGVLLSPSGGVSMGTFIPGLYGDAGTAPDNSASSETWRFDDGASLSYDWAAHRYRVELPSGTVEVRVGASEVRVSDGAVSLKAPKISLEG...
4S37_2_k12
0
-2.8
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32838
P11309
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H]
NC(N)=[NH2+]
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6A4P_1_k12
0
-2.2
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s499
O94923
[CH1][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][CH0][=CH0][Branch1][Branch1][NH0][Ring1][=Branch1][H][C@@H1][Branch1][O][CH0][=Branch1][C][=OH0][OH0][C@H1][Branch1][C][CH3][CH3][CH2][NH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH0][Branch1][C][FH0][=CH1...
CC(C)OC(=O)[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21
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3FLI_1_k12
1
-12.7
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10267
P13501
[C@@][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][Ring2][Ring1][=Branch2]
O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O
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2R8T_1_k12
2
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79015
P0A433
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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5E5R_1_k12
0
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86591
P80244
[CH1][=Branch1][Branch1][=CH1][CH1][=CH1][CH3][CH1][=CH1][CH1][=OH0]
CC=CC=CC=CC=O
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3KTI_3_k12
2
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s48
F0M433
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5YA8_1_k12
1
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s873
P28482
[OH0][Branch1][#C][CH2][CH2][OH0][CH2][CH2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][CH1][=OH0]
CC(=O)NCCOCCOCCOCCOCCC=O
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5V61_3_k12
0
-4.3
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445395
P37780
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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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6JXS_1_k12
1
-9.4
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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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4D3M_1_k12
0
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753
P0DTC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PQAKYRHDYRAPDYQITDIDLTFDLDAQKTVVTAVSQAVRHGASDAPLRLNGEDLKLVSVHINDEPWTAWKEEEGALVISNLPERFTLKIINEISPAANTALEGLYQSGDALCTQCEAEGFRHITYYLDRPDVLARFTTKIIADKIKYPFLLSNGNRVAQGELENGRHWVQWQDPFPKPCYLFALVAGDFDVLRDTFTTRSGREVALELYVDRGNLDRAPWAMTSLKNSMKWDEERFGLEYDLDIYMIVAVDFFNMGAMENKGLNIFNSKYVLARTDTATDKDYLDIERVIGHEYFHNWTGNRVTCRDWFQLSLKEGLTV...
5YQ1_1_k12
0
-3.9
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444848
P00636
[C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][Ring2][Ring1][Branch1]
O=P(O)(O)OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O
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FDTNIVTLTRFVMEEGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVSEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRDVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGSPEDVT...
1CNQ_1_k12
2
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s17
P01857
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OCCN1CCN(CCS(O)(O)O)CC1
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2AG2_5_k12
0
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s142
Q9UKE5
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OC(O)[C@H]1OC[C@H](F)[C@@H](O)[C@@H]1O
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1H11_1_k12
2
-5.4
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753
P01920
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6XC9_3_k12
0
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174
P60034
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5M3T_1_k12
0
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82313
Q9WCD9
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1RUY_2_k12
0
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90655273
Q9H930
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
NdSdNqIaCaEqVqCpNrKhWhGdRpLwFdCaCaDpTpCdPgRhSiFhHdEqHvClHaIvPvSrVqEdAdNdKdNvPrWhShCgIlFvCvRvIlKvTvIvQcEvRvCpPvEcSqQlSaGaHdQaEpSvEvVqLqMpRaQfMpLdPpElEnQlLsKlClEsFvLlLlLsKlVlYsCsDpSvKlSlCvFvFqAaSdEwPdYdYaNdRdEpGpSfQdGaPdQpKdPtMaWgLsNvKvVlKsTvScLsNvEvQvMvYgTgRgVnEnGvFsVvQvDrMvRlLvIsFlHvNrHlKlErFgYcRpEpDpKpFsTnRvLsGsIvQvVs...
NSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIFHNHKEFYREDKFTRLGIQVQDIFEKNFRNIFAIQETSENSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIF...
5PXA_1_k12
0
-4.4
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753
O25386
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdKfHaPaLqEdEdLdKqDaPqTlEqNsLlLqLvWlIlGlRvFlLlRlYvKcClTvSpLaSdNpSpQqVfKpDdQvNvKlVsFvEvClLnNvEvLsNvQdArCdSdSlSvQrLlEvKvVsClKvKsAsRcNvArGgLrLvGpIsNvTlYqAnLpPlLsLsKlFvHsEvYvFqSvKvAvRvLvIpTpFhNsShLpKlNpIdDaElVvMsLvAvEvFsLlSvVvYpTcGpGpLhSdLpAvTnKsKvNsYsRvIvAnLvLvGsLsFlSvYvIqDqKvQrNhQaDdEpNvErKdSgYdIhYhNpIdTdLnKdKaLqPdTqHaLd...
MKHPLEELKDPTENLLLWIGRFLRYKCTSLSNSQVKDQNKVFECLNELNQACSSSQLEKVCKKARNAGLLGINTYALPLLKFHEYFSKARLITFNSLKNIDEVMLAEFLSVYTGGLSLATKKNYRIALLGLFSYIDKQNQDENEKSYIYNITLKKLPTHLNNEELEKFLESIDKIEMSAKVRARNRLLIKIIVFTGMRSNEALQLKIKDFTLENGCYTILIKGKGDKYRAVMLKAFHIESLLKEWLIERELYPVKNDLLFCNQKGSALTQAYLYKQVERIINFAGLRREKNGAHMLRHSFATLLYQKRHDLILVQEALGH...
5JK0_2_k12
0
-3.5
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s745
Q9GZ28
[C@H1][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][Ring2][CH2][CH1][=OH0][CH0][=Branch1][=N][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH2][SH0][CH3][NH0][Ring2][Ring1][#Branch2][H]
CSCCC(N)=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N1CC=O
PdLaVaTdEqDkMfCkIeKwMeTwMeEwGeTdIaNaGrHqHtFwKiCkViGkEiGwEmGhKgPqFqEqGqTkQiVkEiKkImRfItTpEpGrGpPlLpPlFwAaYcDqIvLcAqPvCvCrSdKlTrFsIaKhHeVpSpGpIfPdDrYqFqKvEvSlFpPqEqGgFwTkWkEwRkTwQkIaFwEpDvGgGkSiLkTiIkHiQwDgTwShLdQdGhNrNyFiIyFiKyVmNyVmIyGiAdNdFdPdAcNpGdPcVtMsQvKvKfTwAdGhWwEdPkSkVkEkIkLwYaPdRdDpGlVwLiCkGiQkAiLkMiAwLtKaCgTn...
PLVTEDMCIKMTMEGTINGHHFKCVGEGEGKPFEGTQVEKIRITEGGPLPFAYDILAPCCSKTFIKHVSGIPDYFKESFPEGFTWERTQIFEDGGSLTIHQDTSLQGNNFIFKVNVIGANFPANGPVMQKKTAGWEPSVEILYPRDGVLCGQALMALKCTDGDHLTSHLRTTYRSRKPSNAVNMPEFHFGDHRIEILKAEQGKFYEQYESAVARYCE
4OHS_2_k12
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P0DOX8
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7YLF_1_k12
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174
P0C0Y9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8C87_5_k12
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795100
O41156
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4FZB_2_k12
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589040
P0DP35
[CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][Branch2][CH1][=CH1][NH0][Ring1][=Branch1][H]
O=Cc1ccc2[nH]ccc2c1
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpMfLaNdPdNdYsEvDvLsLvIvRpKdSdNqHvNrFiLwViQgArGpNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNhIdDdYpDrCyVtShFtChYwMt...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7KYU_2_k12
2
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s660
P33590
[CH0][Branch1][Ring2][CH2][OH0][H][=CH1][CH1][=CH0][Branch1][#Branch2][CH2][NH0][CH2][CH1][=CH1][NH0][Ring1][Branch1][H][CH1][=CH1][Ring1][S]
OCc1ccc(CN2CC=CN2)cc1
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GLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
5OIC_3_k12
2
-5.9
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s920
Q6B0I6
[CH1][Branch1][=Branch2][NH0][Branch1][C][H][CH2][CH2][CH2][CH3][NH0][Branch1][C][H][CH2][CH0][Branch2][Ring1][S][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][N][=CH0][Branch1][P][NH0][Branch1][C][H...
CCCCNC1NCC(C(=O)NCc2ccc(S(N)(=O)=O)cc2)=C(N[C@H]2CC[C@H](O)CC2)N1
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LEDVVIDRNLLILGKILGEGEFGSVMEGNLKQEDGTSLKVAVKTMKDFSHPNVIRLLGVCIEMSSQGIPKPMVILPFMKYGDLHTYLLYSRLETGPKHIPLQTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADFPVKWIAIESLADRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLLESLP
4MHA_1_k12
1
-7.6
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s665
P18031
[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)NCN[C@H]54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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HMAVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVVVGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAHGVDKVVACTSAFLLWDPTKVPPRLQAVTDDHIRMHKVLRESGLKYVAVMPPHIGDQPLTGAYTVTLDGRGPSRVISKHDLGHFMLRCLTTDEYDGHSTYPSHQYQ
7ER8_2_k12
1
-11.1
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53400879
O60844
[CH2][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH2][CH2][CH2][CH3]
CCCCC=CCCCC(=O)O
TdSpDdLfIdPdAfPfPdLcSvKlVfPaLfQeQpNpFaQdDqNvQlFqQfGaKkWwYkVfVqGkLkAfGkNrApIaLfRaEdDpKvDdPaQaKaMiYwAmTwIgYwEpEqKdEdDvArSkYtNfViTwSiVwLgFaRpKdKpKdCtDdYiAdItRwTiFwVdPdGdCpQdPrGqEkFtTwLtGpNpIvKvSvYpPvGfLwTdStYkLmVkRgVfVrSdTdNpYsNqQfHwAtMkViFkFiKwKtVaSgQnNrRrEiYmFiKmIiTtLiYiGtRpTdKnEdLdTdSpEvLsKlNvNvFvIvRvFsSvKvSsLrGvLtPdEp...
TSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYATIYEEKEDASYNVTSVLFRKKKCDYAIRTFVPGCQPGEFTLGNIKSYPGLTSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKNNFIRFSKSLGLPENHIVFPVPIDQCID
1QQS_3_k12
2
-5.1
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O87939
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79025
P00690
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1PIG_4_k12
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92974145
P96558
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Cc1cn([C@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
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1PNV_1_k12
1
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s74
P15121
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CCNc1cc(C(=O)N[C@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2C=CCC2=O)c1
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2XFJ_1_k12
1
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s664
O60885
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPTVPELTQQMFDSKNMMAACDPRHGRYLTVAAIFRGRMSMKEVDEQMLN...
7DP8_4_k12
1
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174
P0A2K1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7SG1_1_k12
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174
P0ABT5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5DKD_1_k12
0
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444205
P0DOX7
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6DC5_1_k12
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753
Q8CM25
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3FKQ_2_k12
0
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82313
410015
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6MOY_1_k12
1
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6RG1_1_k12
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4MGC_1_k12
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s47
P29736
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2VIG_2_k12
1
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174
P03366
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3LHI_1_k12
0
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6503
Q9KD39
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NC(CO)(CO)CO
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174
P40709
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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AGRLQGKVALVTGAGCIGPGWGNGRAIAVRFAEEGAHVIAVDRDLASMDATLELVRAAGGSVTPCLCDVTDSASVERLVADSVARCGRVDILVNNVGAPSPGGPVALDEAQWAMQLELNLTTAFLMCKYVLPVMEQQGGGAIVNIASTSGIRWTGAAQVGYAAAKAGMIQMGRVVAVEYAAKNVRVNSVVPGLLHTPMVDTKIAHNGDVELLLRKRQARIPMPFMGDGRDTANAALFLASDEARFVTGTEIVVDGGMSARCD
5JC8_1_k12
0
-2.9
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12389
P31224
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC
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MPNFFIDRPIFAWVIAIIIMLAGGLAILKLPVAQYPTFAPPAVTISASYPGADAKTVQDTVTQVIEQNMNGIDNLMYMSSNSDSTGTVQITLTFESGTDADIAQVQVQNKLQLAMPLLPQEVQQQGVSVEKSSSSFLMVVGVINTDGTMTQEDISDYVAANMKDAISRTSGVGDVQLFGSQYAMRIWMNPNELNKFQLTPVDVITAIKAQNAQVAAGQLGGTPPVKGQQLNASIIAQTRLTSTEEFGKILLKVNQDGSRVLLRDVAKIELGGENYDIIAEFNGQPASGLGIKLATGANALDTAAAIRAELAKMEPFFPSG...
6ZOG_11_k12
0
-4.7
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s1015
Q91ZR5
[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][=Branch...
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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PALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAEERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNDTELSKQIFRVDKNFCLRPMVAPNIFNYARKLDRALPDPIKIFEIGPCYRKESDGKEHLEEFTMLNFFQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCSVYGDTLDVMHGDLELSSAVVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRAARSESYYNGISTNL
4Q6G_2_k12
1
-10
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s736
P16996
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4UO8_5_k12
0
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s416
Q99MN1
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NC(=[NH2+])NOCC[C@H](N)C(=O)O
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5UTI_2_k12
2
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Q45614
[CH1][=Branch1][C][=OH0][OH0][H]
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6ROG_1_k12
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446996
Q6GWS6
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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7VS8_3_k12
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s120
Q02127
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CN1CN([C@@H]2O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)N2
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2VP3_1_k12
2
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174
Q16611
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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WTNTSGSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIRVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLKLHRCVNVIFVGDHGMEDVTCDRTE...
3WAX_1_k12
0
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174
Q03656
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5HDJ_2_k12
0
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134817751
P18031
[OH0][=CH0][CH2][NH0][CH2][C@H1][Branch1][Branch1][NH0][Ring1][=Branch1][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][S@][Ring1][N][=Branch1][C][=OH0][=OH0]
O=C1CN2C[C@H](N1)c1ccccc1S2(=O)=O
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7FQP_1_k12
2
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Q7MUY1
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P15474
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NC(=O)c1cccc(N)c1
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TENLYFQSMDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAGYQSLKKIEDCIRAGQHGRALMEACNEFYTRIPHDFGLRTPPLIRTQKELSEKIQLLEALGDIEIAIKLVKTELQSPEHPLDQHYRNLHCALRPLDHESYEFKVISQYLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDLHNRMLLWHGSRMSNWVGILSHGLRIAHPEAPITGYMFGKGIYFADMSSKSANYCFASRLKNTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHFVTLNGSTVPLGPASDTG...
3KCZ_1_k12
2
-6.5
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16496
Q05909
[ClH0][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2]
Oc1ccc(Cl)cc1O
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7DQL_1_k12
2
-5.7
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702
P30214
[OH0][Branch1][C][H][CH2][CH3]
CCO
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2AEN_1_k12
0
-2.7
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174
P33981
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4C4G_1_k12
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s59
P58380
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2WYV_1_k12
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753
P00760
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7EJI_2_k12
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679
Q5LRI5
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7ABU_1_k12
0
-2.1
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s466
P07711
[C@@H1][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][C@H1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H][Branch1][#Branch1][CH2][C@@H1][Branch1][C][CH3][CH3][CH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][CH2][CH2][CH2][CH2][NH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][B...
CC(C)C[C@@H](NC(=O)[C@@H](O)CC(=O)O)C(=O)NCCCCNC(N)=[NH2+]
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APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV
8A4V_1_k12
2
-6.2
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90655273
A0A7U9P668
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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GNLAGIMHRPDSEMAYVVNEQTVNIRLRTAKDDIVSVELLAGDPYSLRSLPTDEKFYQVPKQMTKIMSDGISDFWQVTVTEPKRRLAYAFLVTDMLGIQKIYSDKGFFKVADADLMDMNFYFRMPFFQTIDQYNAPEWVTDTVWYQIFPERFANGDVSNDPVGTKPWDSTDHPGREDFYGGDLQGILDHLDHLQELGISGIYLNPIFQAPSNHKYDTQDYMTVDPHFGDAKLFKQLVQAAHERGIRVMLDAVFNHIGDKSVQWQDVLKNEQASPYADWFHIHQFPATYTPTDNFEFAADATYDTFDYTPHMPKLNTSNPE...
7EHH_1_k12
0
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46936997
P24472
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CCCCC[C@H]1O[C@@H](O)C[C@@H]1SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
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AAKPKLYYFNGRGRMESIRWLLAAAGVEFEEEFLETREQYEKMQKDGHLLFGQVPLVEIDGMMLTQTRAILSYLAAKYNLYGKDLKERVRIDMYADGTQDLMMMIAVAPFKTPKEKEESYDLILSRAKTRYFPVFEKILKDHGEAFLVGNQLSWADIQLLEAILMVEELSAPVLSDFPLLQAFKTRISNIPTIKKFLQPGSQRKPPPDGPYVEVVRIVLKFAAKPKLYYFNGRGRMESIRWLLAAAGVEFEEEFLETREQYEKMQKDGHLLFGQVPLVEIDGMMLTQTRAILSYLAAKYNLYGKDLKERVRIDMYADGTQ...
1B48_2_k12
2
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78798
O32224
[OH0][Branch1][=C][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCOCCO
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6JXN_2_k12
0
-3
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s453
P11454
[C@@H1][Branch2][Ring2][=N][SH0][CH2][CH2][NH0][Branch2][Ring2][Branch1][CH0][=Branch1][C][=OH0][CH2][CH2][NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][C@H1][Branch1][Ring1][OH0][H][C@@][Branch1][C][CH3][Branch1][C][CH3][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][H][H][Branch2][Branch1][N][CH2][S@][=Branc...
CC(C)(COP(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@H](CS(=O)(=O)NC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O)[C@@H](N)CO
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HLPLVAAQPGIWMAEKLSELPSAWSVAHYVELTGEVDSPLLARAVVAGLAQADTLRMRFTEDNGEVWQWVDDALTFELPEIIDLRTNIDPHGTAQALMQADLQQDLRVDSGKPLVFHQLIQVADNRWYWYQRYHHLLVDGFSFPAITRQIANIYCTWLRGEPTPASPFTPFADVVEEYQQYRESEAWQRDAAFWAEQRRQLPPPASLSPAPLPGRSASADILRLKLEFTDGEFRQLATQLSGVQRTDLALALAALWLGRLCNRMDYAAGFIFMRRLGSAALTATGPVLNVLPLGIHIAAQETLPELATRLAAQLKKMRRH...
5T3D_1_k12
1
-10.1
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8117
Q9QSQ7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3SQM_4_k12
0
-3.8
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174
P22304
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2WQP_1_k12
0
-2.2
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753
P04578
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PLDVVATFSIIGDFAAKVGGDRIRLNVLVGPDSDTHVYEPRPADAIALAGADVVLTNGLEFEGFLTRLIAASGTDAAVATLTDGVETMEEHDPHAWQAVPNAKVYVQNIAAAFCAADAEGCAAYQANAARYIGELDALDTEIRAAIAALPQDRRTVVVAHNAFRYFEAAYGVHFLSPQGVSTESEAAAADVAGLIREIRARNASAIFAENISDTRLLEQIAREAGLPLAGTLYSDALSGPDGPASNYIAMMRHNAGAIAAALAAR
5W56_1_k12
0
-4
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8117
P41027
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4BLU_4_k12
0
-3.5
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s610
P21836
[CH2][Branch2][Ring2][=C][CH2][NH0][CH0][=CH1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH2][CH0][Ring1][=Branch2][=CH0][CH0][=Branch1][N][=CH0][Ring1][=N][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][S][CH2][CH2][CH2][CH0][=CH1][NH...
NC1=CCC2=c3ccc(N)cc3=C(c3ccccc3)N(CCCCCC3=CN(CCNC4=C5CC=CC=C5NC5=C4C=CCC5)NN3)C2=C1
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EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQ...
5EHQ_2_k12
1
-15.5
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6346900
P0DTC1
[CH1][=CH1][CH0][Branch1][C][BrH0][=CH1][CH1][=CH0][Ring1][#Branch1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H]
NC(=[NH2+])c1ccc(Br)cc1
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7BRV_2_k12
2
-5.7
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s307
P68136
[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][=C...
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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KKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDAARVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGHHAYGATDFVVPGPEITTYLVGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKKYDGRFKDIFQEIYDKQYKSQFAAAAIWYEHRLIDDMVAQAMKSEGGFIWACKNYVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANA...
5L58_1_k12
1
-8.2
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753
P01009
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4PYW_2_k12
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17472
P0CZ01
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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2X75_3_k12
0
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174
P26838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6CY5_1_k12
0
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174
P16094
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5HQ8_1_k12
0
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90655273
P01764
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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IDLSSLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVTEDEEEEIKLEINMLKKYSHHRNIATYYGAFIKKSDDQLWLVMEFCGAGSITDLVKNTKGNTLKEDWIAYISREILRGLAHLHIHHVIHRDIKGQNVLLTENAEVKLVDFGVSANTFIGTPYWMAPEVIACDENPDATYDYRSDLWSCGITAIEMAEGAPPLCDMHPMRALFLIPRNPPPRLKSKKWSKKFFSFIEGCLVKNYMQRPSTEQLLKHPFIRDQPNERQVRIQLKDHIDRTR
4OBP_1_k12
0
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s715
P15090
[CH0][Branch2][Ring1][N][CH1][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][C@@H1][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H][OH0][H][=CH1][CH1][=CH0][Branch2][Ring2][O][NH0][Branch1][C][CH3][CH2][CH0][=CH1][NH0][Branch1][C][H][CH1][CH0][=Branch1][Ring2][=NH0][Ring1][#B...
CN(CC1=CNC2NC(N)N[C@@H](N)C2=N1)c1ccc(C(O)N[C@@H](CCC(=O)O)C(=O)O)cc1
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MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQ
2QK8_1_k12
1
-9.2
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753
P05024
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4QQN_2_k12
0
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174
Q9NUW8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6DIM_2_k12
0
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447053
P11609
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6MJA_3_k12
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174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4OYD_1_k12
0
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176
P01889
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3ZWT_1_k12
0
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177
Q5LLW6
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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4LRR_2_k12
0
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445395
P9WQN9
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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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MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTI
2E6F_3_k12
1
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