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
444205
P0DTE8
[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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PALWPLPLSVKMTPNLLHLAPENFYISHSPNSTAGPSCTLLEEAFRRYHGYIFGTQVQQLLVSITLQSECDAFPNISSDESYTLLVKEPVAVLKANRVWGALRGLETFSQLVYQDSYGTFTINESTIIDSPRFSHRGILIDTSRHYLPVKIILKTLDAMAFNKFNVLHWHIVDDQSFPYQSITFPELSNKGSYSLSHVYTPNDVRMVIEYARLRGIRVLPEFDTPGHTLSWGKGQKDLLTPCYSKLDSFGPINPTLNTTYSFLTTFFKEISEVFPDQFIHLGGDEVEFKCWESNPKIQDFMRQKGFGTDFKKLESFYIQK...
1O7A_1_k12
0
-4.1
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174
P30376
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5C0E_2_k12
0
-2.6
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174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7UBY_2_k12
0
-2.5
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8200
A6T923
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
HdHdHdHpHpGdSdMdQkEaVkTeMkWeGaDdSaHaGaVdAaPaNqQaVfRfRfTfLgVmKkVmAfLiSpEwSfLdPdPpGpAfKwQkIkRkIwGfFkSdLwPdKpElTqElEvKfVfTdAwLkYwLkLkVfSwDqSdLdAdVdRgDrLpPcDlYlKvGcRpVtSdYiDdSiFgPtIdShKsEpDdRgTmTdAmLdStAsDvSvVnApGgRhRtFmFiYtLtAtAtDgIgGhPhVdAdSpFlSaRpSpDqTwLtThAmRgVtEdEfViAaViDpGpRhPtLhPdLyKhEyLdSyPgAhStRhRgLyYfRnGdYkEfAqLp...
HHHHHGSMQEVTMWGDSHGVAPNQVRRTLVKVALSESLPPGAKQIRIGFSLPKETEEKVTALYLLVSDSLAVRDLPDYKGRVSYDSFPISKEDRTTALSADSVAGRRFFYLAADIGPVASFSRSDTLTARVEEVAVDGRPLPLKELSPASRRLYRGYEALFVPGDGGSRNYRIPAILKTANGTLIAMADRRKYNQTDLPEDIDIVMRRSTDGGKSWSDPRIIVQGEGRNHGFGDVALVQTQAGKLLMIFVGGVGLWQSTPDRPQRTYISESRDEGLTWSPPRDITHFIFGKDCADPGRSRWLASFCASGQGLVLPSGRIT...
8FEB_2_k12
0
-3.7
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174
P37231
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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AFHDVPSLGQKVGAGSQKDVFHSRQDPRQCICLFRPGTTGSIPAEQYAQKELETTKQLKNLGFPVVDAHALVKHQGSVGVAKDFIHNALDSEDIVNNKKSLPDNLKFNKNVLEDCNAIIRRLKNLEVHIEDLQFLVDHNGHVLINDPRDVVRSSPDKSISKVNELRSHALNNLLD
6PWG_1_k12
0
-2.4
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s556
G0S8G9
[C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring2][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring...
NC1=C2NCN([C@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]4OC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
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TPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF
3W2I_2_k12
1
-8.5
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124081181
P07173
[CH0][=Branch1][C][=OH0][Branch2][Ring1][C][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][C@@H1][Branch1][C][CH3][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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2WJM_4_k12
2
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s300
Q9L1E4
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5ZJ5_2_k12
1
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753
P02699
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PANLLTSLVRAHLDSGPSTAKLDYSKFQELVLPHFGKEDAGDVQQFYDLLSGSLEVIRKWAEKIPGFAELSPADQDLLLESAFLELFILRLAYRSKPGEGKLIFCSGLVLHRLQCARGFGDWIDSILAFSRSLHSLLVDVPAFACLSALVLITDRHGLQEPRRVEELQNRIASCLKEHVAAVAGASCLSRLLGKLPELRTLCTQGLQRIFYLKLEDLVPPPPIIDKIFMDTLPF
4WHG_1_k12
0
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54294271
P0ABU0
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO
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AEIYNKDGNKVDLYGKAVGLHYFSKGNGENSYGGNGDMTYARLGFKGETQINSDLTGYGQWEYNFQGNNSEGADAQTGNKTRLAFAGLKYADVGSFDYGRNYGVVYDALGYTDMLPEFGGDTAYSDDFFVGRVGGVATYRNSNFFGLVDGLNFAVQYLGKNERDTARRSNGDGVGGSISYEYEGFGIVGAYGAADRTNLQEAQPLGNGKKAEQWATGLKYDANNIYLAANYGETRNATPITNKFTNTSGFANKTQDVLLVAQYQFDFGLRPSIAYTKSKAKDVEGIGDVDLVNYFEVGATYYFNKNMSTYVDYIINQIDS...
3POU_1_k12
0
-4.5
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5237
Q6NAM1
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH2][FH0][OH0][H]
O=C(O)CF
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DLADLFPGFGSEWINTSSGRIFARVGGDGPPLLLLHGFPQTHVMWHRVAPKLAERFKVIVADLPGYGWSDMPESDEQHTPYTKRAMAKQLIEAMEQLGHVHFALAGHDRGARVSYRLALDSPGRLSKLAVLDILPTYEYWQRMNRAYALKIYHWSFLAQPAPLPENLLGGDPDFYVKAKLASWTRAGDLSAFDPRAVEHYRIAFADPMRRHVMCEDFRAGAYADFEHDKIDVEAGNKIPVPMLALWGASGIAQSAATPLDVWRKWASDVQGAPIESGHFLPEEAPDQTAEALVRFFS
6QKW_1_k12
0
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753
P20372
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SNLPHEPEFEQAYKELASTLENSTLFQKNPEYRKALAVVSVPERVIQFRVVWEDDAGNVQVNRGFRVQFNSALGPYKGGLRFHPSVNLSILKFLGFEQIFKNALTGLNMGGGKGGSDFDPKGKSDNEIRRFCVSFMTELCKHIGADTDVPAGDIGVTGREVGFLFGQYRKIRNQWEGVLTGKGGSWGGSLIRPEATGYGVVYYVEHMIAHATNGQESFKGKRVAISGSGNVAQYAALKVIELGGSVVSLSDSQGSLIINGEGSFTPEEIELIAQTKVERKQLASIVGAAPFSDANKFKYIAGARPWVHVGKVDVALPSAT...
5XVI_1_k12
0
-2.9
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174
P22862
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5FPL_1_k12
0
-2.9
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77379
P03951
[ClH0][CH0][=CH1][CH0][=CH0][Branch1][S][NH0][Branch1][C][H][CH1][=CH0][Ring1][=Branch1][CH2][CH2][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][#C]
NCCc1c[nH]c2ccc(Cl)cc12
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PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH
5KGG_2_k12
2
-7
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P00509
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P13922
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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2ILY_1_k12
0
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174
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5PC3_1_k12
0
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679
P39434
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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8GFG_1_k12
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s730
P16213
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6PUC_2_k12
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s668
Q9HBE5
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6X7O_2_k12
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174
P19696
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6KXN_3_k12
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753
P36362
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8TYJ_1_k12
0
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753
Q9JJV2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2V8C_2_k12
0
-3.9
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679
P0AEX9
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7FYB_3_k12
0
-2
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s633
P35992
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][O][=OH0][CH1][=CH1][NH0][Ring1][#Branch1][H]
NC1NC(=O)c2cc[nH]c2N1
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3INY_1_k12
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6503
P49424
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2J5M_5_k12
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8172
B7LSC6
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6DPH_3_k12
0
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79025
P06276
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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1RVT_2_k12
0
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8172
P0DTC1
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3CC1_1_k12
0
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174
O31698
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7UEX_3_k12
0
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s208
Q96662
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4DW5_3_k12
2
-6.7
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s192
P33642
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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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VIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVFLFNCATHQLHRGLNGS...
7XXD_1_k12
1
-15.2
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527
P17707
[CH2][Branch1][C][CH3][CH1][=OH0]
CCC=O
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SMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNFMKPSHQGYPHRNFQEEIEFLNAIFPNGAAYCMGRMNSDCWYLYTLDSQPDQTLEILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMFNPCGYSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDLIRKVVEVFKPGKFVTTLFVNQSSQKIEGFKRLDCQSAMFNDYNFVFTSFAKKAHFFEGTEKLLEVWFGSGDLRTIPRSEWDILLKDVQCSIISVTKTDKQEAYVLSE
3DZ5_1_k12
0
-2.7
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446996
P0DTC1
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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EWTGDNTNAYYSDEVISELHVGQIDTSPYFCIKTVKANGSGTPVVACAVSKQSIWAPSFKELLDQARYFYSTGQSVRIHVQKNIWTYPLFVNTFSANALVGLSSCSATQCFGPKL
5WHT_4_k12
0
-3.8
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5288834
Q9I685
[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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GEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTFLQCFARYPDHMKQHDFFKSAMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYNSHNVYIMADKQKNGIKVNFKIRHNIEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSALSKDPNEKRDHMVLLEFVTAAGITHGMDELYKAMAKETAAAK
5HGE_2_k12
0
-3.7
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Q9S508
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445184
H1AE14
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4B5Q_1_k12
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s981
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7T7M_1_k12
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753
P17315
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3AYJ_1_k12
0
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753
P0DTC2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7KJA_2_k12
0
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s439
Q9Y251
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753
P06745
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
4E3D_2_k12
0
-3.9
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444205
Q5TJG6
[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
PdGdAdTdLdCdLdGdHdHdAfVdPpNdGfTaLwVaKcTdIpTpDdDrQtIfEtVfTrNdAwTdEwLqVaQfSeSdSaTpGlKaIaCaNcNpPdHwRnIeLaDeGqIvDqCdTdLpIvDcAlLlLqGaDqPqHvCnDvVvFqQaNfEhTfWgDqLeFyVeEdReSpKnAhFdSgNqCaYfPaYaDaVePdDpYpAvSvLvRsSfLqVvAqSqSlGgTtLsEhFwIdTfEdGdFkTdWqTpGfVwTdQkNfGdGfSdNqAsCrKdRhGpPpGdStGgFhFrSpRfLwNiWdLtTfKgSdGpSqTaYqPdVkLgNkVdTkMd...
PGATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGIDCTLIDALLGDPHCDVFQNETWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSNACKRGPGSGFFSRLNWLTKSGSTYPVLNVTMPNNDNFDKLYIWGVHHPSTNQEQTSLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRMTSARISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPE
5VTX_1_k12
0
-4.1
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s17
Q9KFH7
[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
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SFSMVTRYAHSPEDIQHYDTSKLRHEFLMEKIFNPGDILLTYTYNDRMIFGGVMPTDEPLEIKLSTELGVDFFLQRRELGIINIGGAGAITIDGRKDAMSNQDGYYIGMGTQKVVFTSEDRDHPAKFYVVSTPAHKTYPNKKLPFATALAKPMGDQQHLNKRTIYKYIDASQMDTCQLQMGYTVLEPGSSWNTMPAHTHARRMETYMYFNFADPETRVFHFLGKPDETRHITLFNEQAVVNPSWSIHCGVGTTNYAFIWAMCGENQTYDDMDQVAMNEL
7E4S_1_k12
2
-5.5
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174
O14649
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6GX0_1_k12
0
-2.3
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447053
O26232
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ
5A8Z_3_k12
0
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753
P9WFY7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MTRIAIALAQDFADWEPALLAAAARSYLGVEIVHATPDGMPVTSMGGLKVTPDTSYDALDPVDIDALVIPGGLSWEKGTAADLGGLVKRFRDRDRLVAGICAAASALGGTGVLNDVAHTGNALASHKAYPAYRGEAHYRDQPRAVSDGGVVTAAGSAPVSFAVEILKSLGLFGPEAEAELQIFAAEHRMTRIAIALAQDFADWEPALLAAAARSYLGVEIVHATPDGMPVTSMGGLKVTPDTSYDALDPVDIDALVIPGGLSWEKGTAADLGGLVKRFRDRDRLVAGICAAASALGGTGVLNDVAHTGNALASHKAYPAY...
2FEX_1_k12
0
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s680
O32167
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5QC2_1_k12
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s1120
P93330
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NC1NC(=O)C2=C(NC=C(COP(=O)(O)O)N2)N1
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6OMZ_2_k12
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90655273
P44074
[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
GdGaFdPaNwDpAfKqGdIdSaGpNvGqKkYkYfSwLqGwQaIfEaKaLqYeSvNvQdFhAtTdYgNqNqLrTfViIaThSlDpTpHrEgNtSrDtNsFhAwFaCfLlAdNpGvKfRdFiPwSrFqTyDvEnKdPtKdGwImYwTgLkVdKkDqIdNdKpEvQvYvTlKvLlLsKcEvNlHpKvWpSdSdIfPdNpLsNvQcAlWcDlTlFvSlRlLlSlYvMcYnLhKpDvPpTpDpIlVcKcRvAlWpGnTpDpLvNvTvAcRnTnYlFvHsQvVlIsQnYqEvInWcRcYgTsDpGvMrRdVdSdScDpTgNpVvYv...
GGFPNDAKGISGNGKYYSLGQIEKLYSNQFATYNNLTVITSDTHENSDNFAFCLANGKRFPSFTDEKPKGIYTLVKDINKEQYTKLLKENHKWSSIPNLNQAWDTFSRLSYMYLKDPTDIVKRAWGTDLNTARTYFHQVIQYEIWRYTDGMRVSSDTNVYIYEKFSPQQKKALEMIRTDLYNFTVPYENLEYRFYKPDWVFGLGFQALATVRWK
5A0N_1_k12
0
-4
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s557
P0DTC1
[NH0][Branch1][#C][CH0][=Branch1][C][=OH0][C@@H1][Branch1][C][CH3][OH0][C@H1][Branch1][C][FH0][FH0][Branch1][C][H][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][Branch2]
CC1=C(NC(=O)[C@@H](C)OC(F)F)CNC=C1
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSvEvDcMqLaNpPpNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAaGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GFF_2_k12
2
-5.5
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11006
P29563
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC
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MNLLSQVSFWVGCGILAFGSIVFGLGAWNAKRQSWEEFYIVHFTVTTVAACAYLAMAMGQGEITLQNTDLAAEGVRHIYWARYCDWIVTTPLILFSICRLSKVRGTMIAGIIMSDVLMIITGAIAAFSFAPERYVWYIVSCMFEVAIFVILLGAVRTSAMRQHYDVKNLFNLVFTVFSIYFWAYPIVWILGQKGVGLYGTGVESLLIMLLDITAKVFYGFLLLRDRETLQRMGQLS
8H79_6_k12
0
-3.7
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16048570
Q8DIF8
[NH0][Branch2][Ring1][Ring2][CH2][C@H1][Branch1][=Branch2][CH2][OH0][CH2][C@H1][Branch1][C][CH3][CH3][NH0][CH2][CH2][CH2][CH2][Ring1][Branch1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CC(C)COC[C@@H](CN(Cc1ccccc1)c1ccccc1)N1CCCC1
SdIaPwLaGwVdIdHdNpSnAdLiQdVtSdDdVpDpKdLdVdCvRpDdKdLdSpSdTcNvQlLkRfSkVeGkLeNfLvElGvNvGpVqAqTqDfVpPvSrAvTlKlRqWkGaFaRaSaGdVdPdPkKdVkVdNfYgEdAyGyEdWaAeEaNeCkYeNaLeEfIeKdKaPpDvGgShEgClLfPaAaAdPpDpGpIwRaGaFaPdRhCyRaYeVyHeKyVeSyGeTyGaPpCsApGhDnFfAmFaHgKnEvGqAwFwFwLdYtDhRrLmAtSmTrVtIdYhRhGrThTiFtAgEtGtVhVmAhFmLyIrLhPdQpAdSpGd...
SIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVVAFLILPQASGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFLLQLNETIYTSGKRSNTTGKLIWKVNPEIDTTWAFWELSFTVVEAIVNAQPKCNPNLHYWTTQDEGAAIGLAWIPYFGPAAEGIYIEGLMHNQDGLICGLRQLANETTQALQLFLRATTE...
6F5U_5_k12
1
-7.5
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s566
P00363
[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][C@H1][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)NCN[C@@H]43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
MdQaTeFdQeAfDlLeAeIeVeGaAqGaGlAlGgLlRlAlAvIvAlAlAcQvAqNdPvNpAgKaIyAeLyIeSyKlVaYpPqMlRpSaHqTlVqAvAfEfGfGfSaAfAaVdAdQdDpHpDdSdFlEvYlHvFlHvDvTqVcAvGqGlDqWnLlCfEqQsDvVlVsDsYlFlVhHvHcClPnTvElMvTvQvLlEvLvWlGvCqPcWfSdRdRdPpDvGrShVfNdVwRdRdFpGlGpMrKpIdEtRgTgWtFhAdAqDrKrTrGsFsHsMsLsHvTsLsFvQvTsSvLvQvFrPpQsIyQdRyFlDhEsHwFaVwLqDa...
MQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAEGGSAAVAQDHDSFEYHFHDTVAGGDWLCEQDVVDYFVHHCPTEMTQLELWGCPWSRRPDGSVNVRRFGGMKIERTWFAADKTGFHMLHTLFQTSLQFPQIQRFDEHFVLDILVDDGHVRGLVAMNMMEGTLVQIRANAVVMATGGAGRVYRYNTNGGIVTGDGMGMALSHGVPLRDMEFVQYHPAGLPGSGILMTEGCRGEGGIRDKVSQAFWHEWRKGNTISTPRGYLDLRHLGEKKLHERLPFICELAKAYVGVDPVKEPIPVRPTAH...
3CIR_1_k12
1
-13.4
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5288845
P00327
[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
SdTcAaGqKhVwIdKwCfKwAfAfVwLaWaEaEaKqKdPgFtSdItEdEiVkEtVfAgPhPeKaAaHqEkVwRkIwKqMwVfAkTfGkIdCdRvSvDqDvHcVcVnShGqTlLaVdTaPdLdPrVaIqAdGgHfElAtAkGtIfVtEcSqIhGhEpGpVqTdTqVdRgPgGgDfKiVkIhPfLaFlTqPfQqCpGcKpCdRpVqCnKpHdPpEqGhNaFnCdLpKlNwDcLrSpMpPhRlGqTdMaQsDvGsTaSaRrFiTdCdRpGnKhPgIgHgHyFhLsGqTpSsTnFrSiQsYmTdVmVhDgEnIrSgVmAaKgIa...
STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIACGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFG...
7UHW_1_k12
0
-2.8
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64689
P10253
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5KZW_5_k12
2
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s809
A0A0K2VM55
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COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(C2C=CC=CN2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
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PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNFPQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF
3EL9_1_k12
1
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176
P19821
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3M8R_2_k12
0
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5XBT_4_k12
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8200
P29466
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3FC3_1_k12
0
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64960
Q16881
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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1NK6_1_k12
0
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s213
P00720
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6W83_1_k12
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5997
Q7K4Y6
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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DERETWSGKVDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYGIMLAVGGIPLFYMELALGQHNRKGAITCWGRLVPLFKGIGYAVVLIAFYVDFYYNVIIAWSLRFFFASFTNSLPWTSCNNIWNTPNCRPFEGHVEGFQSAASEYFNRYILELNRSEGIHDLGAIKWDMALCLLIVYLICYFSLWKGISTSGKVVWFTALFPYAVLLILLIRGLTLPGSFLGIQYYLTPNFSAIYKAEVWVDAATQVFFSLGPGFGVLLAYASYNKYHNNVYKDALLTSFINSATSFIAGFVIFSVLGYMAHTLGVRIEDVATEG...
4XNX_3_k12
1
-8.4
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s582
P03367
[C@H1][Branch2][Ring2][=Branch2][C@H1][Branch2][Ring1][O][CH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][C@H1][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][C@H1][Ring1][=Branch2][OH0][H][=OH0][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][Ring1][OH0][H][C@@H1][Bra...
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1)[C@H](O)[C@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
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PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
1EBY_1_k12
1
-12.2
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s600
Q8DGB4
[C@H1][Branch2][Ring1][N][CH2][OH0][C@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C][Branch2][Ring1][C][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][CH0][=Branch1][C...
CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
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MMGSYAASFLPWIFIPVVCWLMPTVVMGLLFLYIEGEALVKPYNGDPFVGHLSTPISDSGLVKTFIGNLPAYRQGLSPILRGLEVGMAHGYFLIGPWVKLGPLRDSDVANLGGLISGIALILVATACLAAYGLVSFQKGGSSSDPLKTSEGWSQFTAGFFVGAMGSAFVAFFLLENFLVVDGIMTGLFN
7M75_1_k12
0
-4.3
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24139
P0DTC1
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CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
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1WNO_2_k12
0
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23380348
P26369
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C[C@H](CCC=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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GPLGSARRLYVGNIPFGITEEAMMDFFNAQMRLGGLTQAPGNPVLAVQINQDKNFAFLEFRSVDETTQAMAFDGIIFQGQSLKIRRPHDYQPLPGAHKLFIGGLPNYLNDDQVKELLTSFGPLKAFNLVKDSATGLSKGYAFCEYVDINVTDQAIAGLNGMQLGDKKLLVQRAS
3VAH_3_k12
2
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8117
P07711
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV
7ZS7_3_k12
0
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2806372
P0CK31
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][=CH1][CH0][Branch1][=N][NH0][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH3][=CH1][CH1][=CH1][Ring1][S]
COC(=O)c1cccc(NS(C)(=O)=O)c1
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5KH6_1_k12
2
-6.9
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s1100
P45607
[N+1][=Branch2][Branch1][Ring2][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][CH0][=CH0][Branch1][C][FH0][CH1][=CH1][CH0][Branch1][S][CH0][=CH0][Branch1][C][FH0][CH1][=CH0][Branch1][C][FH0][CH1][=CH0][Ring1][Branch2][FH0][=CH0][Ring1][S][CH2][Ring2][Ring1][Ri...
NC(=[NH2+])NC(=O)N1CCc2c(F)ccc(-c3c(F)cc(F)cc3F)c2C1
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LLSVFGVLILTLLGFLVAATFAWNLLVLATILPHNLVASMAVSNVLVAALVMPLSLVHELSGRRWQLGRRLCQLWIACDVLCCTASIWNVTAIALDRYWSITRHMEYTLRTRKCVSNVMIALTWALSAVISLAPLLFGWGETYSEGSEECQVSREPSYAVFSTVGAFYLPLCVVLFVYWKIYKAAKFRVEQKEQRAALMVGILIGVFVLCWAPFFLTELISPLCSCDIPAIWKSIFLWLGYSNSFFNPLIYTAF
7UM4_5_k12
1
-11.8
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753
P11309
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2BFK_1_k12
0
-3.1
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753
P37061
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3RKK_1_k12
0
-2.2
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753
P0A1V8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1NPB_1_k12
0
-4
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54294271
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7O8N_2_k12
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446996
P23819
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3VKM_2_k12
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138454290
Q9H2K2
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1M2X_1_k12
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5UCD_1_k12
1
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78225628
Q659L0
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OS(O)(O)CCNC1CCCCC1
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7U1U_2_k12
0
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79025
Q9BPX1
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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5O6Z_1_k12
0
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444205
Q9X0Z6
[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
CdSpNpSpGfIdEdCqDpSpSpGpTdCtIhNdPlSlNqWqCcDpGpVdSqHpCdPpGvGsEsDsEnNqRqCfVwRfLqYdGdPpNqFrIfLiQwVgYaShSsQvRvKsSgWiHaPgVaCaQdDpDpWdNdEvNvYlGlRqAlAsCcRvDsMnGvYlKhNrNqFfYdSdSkQdGwIdVqSvTvSkFhMwKyLfNaTpSpAqGpNpVdDgIrYsKsKgLtYdHiSdCdSpSrKsAtVtViSrLtRdCrIhAdCdGdVdNdLpNd
CSNSGIECDSSGTCINPSNWCDGVSHCPGGEDENRCVRLYGPNFILQVYSSQRKSWHPVCQDDWNENYGRAACRDMGYKNNFYSSQGIVSTSFMKLNTSAGNVDIYKKLYHSCSSKAVVSLRCIACGVNLN
7Y0E_2_k12
2
-5.1
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174
P43133
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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TTAVKIGIIGGTGLDDPEILEGRTEKYVDTPFGKPSDALILGKIKNVDCVLLARHGRQHTIMPSKVNYQANIWALKEEGCTHVIVTTACGSLREEIQPGDIVIIDQFIDRTTMRPQSFYDGSHSCARGVCHIPMAEPFCPKTREVLIETAKKLGLRCHSKGTMVTIEGPRFSSRAESFMFRTWGADVINMTTVPEVVLAKEAGICYASIAMATDYDCWKEHEEAVSVDRVLKTLKENANKAKSLLLTTIPQIGSTEWSETLHNLKNMAQFSVLL
6DZ0_1_k12
0
-2.9
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444205
Q0P9D4
[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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PGATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGIDCTLIDALLGDPHCDVFQNETWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSNACKRGPGSGFFSRLNWLTKSSKGSTYPVLNVTMPNNDNFDKLYIWGVHHPSTNQEQTSLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRGLSSRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPEG...
5THF_1_k12
0
-4.6
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12388
P02945
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCC
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6G7K_1_k12
0
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753
Q5S3I3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4Q8O_1_k12
0
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31275
Q00022
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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4JKX_4_k12
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