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
5288845
P43405
[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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STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGIDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFG...
5KJF_1_k12
0
-2.9
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
8QDC_2_k12
0
-2.2
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21767213
P49943
[C@H1][Branch1][N][CH2][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][=Branch1]
O=P(O)(O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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MTLPAFKAYDIRGRVPDELNEDLARRIGVALAAQLDQGPVVLGHDVRLASPALQEALSAGLRASGRDVIDIGLCGTEEVYFQTDYLKAAGGVMVTASHNPMDYNGMKLVREQARPISSDTGLFAIRDTVAADTAAPGEPTASEQSRTDKTAYLEHLLSYVDRSTLKPLKLVVNAGNGGAGLIVDLLAPHLPFEFVRVFHEPDGNFPNGIPNPLLPENRDATAKAVKDNGADFGIAWDGDFDRCFFFDHTGRFIEGYYLVGLLAQAILAKQPGGKVVHDPRLTWNTVEQVEEAGGIPVLCKSGHAFIKEKMRSENAVYGGE...
6MLH_1_k12
2
-6.9
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s160
Q8I5R7
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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MKLVTVIIKPFKLEDVREALSSIGIQGLTVTEVKGFGFLPKVKIDVAIADDQLDEVIDIVSKAAYTGKIGDGKIFVAELQRVIRIRTGEADEAAL
2GNK_1_k12
2
-6.5
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6013
Q3HVN1
[CH2][CH2][CH0][=Branch1][C][=OH0][CH1][=CH0][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][O][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][OH0][H]
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
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MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPF
1AFS_1_k12
1
-10.7
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679
P00519
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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RTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S82_3_k12
0
-1.8
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445395
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5QIC_1_k12
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5KEW_3_k12
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s612
758375
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2ATZ_2_k12
1
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s193
P9WFX5
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7VMJ_2_k12
1
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5288834
Q1B5T7
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8CH0_1_k12
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447053
Q50LG9
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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CPSQCSCSGTTVNCKSKSLASVPAGIPTTTRVLYLNDNQITKLEPGVFDRLVNLQTLWLNNNQLTSLPAGLFDSLTQLTILALDSNQLQALPVGVFGRLVDLQQLYLGSNQLSALPSAVFDRLVHLKELLMCCNKLTELPRGIERLTHLTHLALDQNQLKSIPHGAFDRLSSLTHAYLFGNPWDCECRDIMYLRNWVADHTSIVMRWDGKAVNDPDSAKCAGTNTPVRAVTEASTSPSKCP
5UF1_1_k12
0
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679
P17117
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6Z5E_4_k12
0
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s617
Q9F7P4
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COC1C=CC=C2ONC(N)=C21
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9FXP_1_k12
2
-5.3
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753
P37173
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ALCKFCDVRFSTCDNQKSCMSNCSITSICEKPQEVCVAVWRKNDENITLETVCHDPKLPYHDFILEDAASPTCIMKEKKKPGETFFMCSCSSDECNDNIIFSEEY
1M9Z_1_k12
0
-3.8
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s580
Q6P9V9
[CH1][=CH0][Branch1][#C][NH0][Branch1][O][CH0][Branch1][#Branch1][NH0][Branch1][C][H][CH2][CH3][=OH0][H][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][Branch2][Ring2][=Branch2][CH1][NH0][Branch1][C][H][CH2][CH0][Branch1][C][CH3][=CH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][C@H1][Branch1][N][CH0][=CH1][NH0][Branch1][...
CCC[C@H](NC1=C(C)CNC(c2ccc(NC(=O)NCC)c(OC)c2)N1)C1=CNCC=C1
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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
5CA0_3_k12
1
-10.9
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s648
Q6B0I6
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COc1ccc(OC)c(CCC(=O)NC2C=C(C3=C(c4ccc(F)cc4)NC(SC)N3)C=CN2)c1
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5ML5_2_k12
1
-9.8
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7LR9_1_k12
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s198
P65401
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2QIE_1_k12
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753
O14744
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7AZW_1_k12
0
-3.2
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996
Q43965
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
Oc1ccccc1
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DQNKDIQDLLDKIVFDAQHGQIWFDENRMLLMHTSILGFLRKDLYQMLGLERTKRFFIRCGYQAGMRDAEVTSKLRPNNEAEAFMAGPQMHGIRGMVQVEVNELHLSHDLKQFYADFNWLNSFEAEVHLSEFPASDQPACWMLLGYACGYSSFVMGQTIIYQETHCVAQGDEHCRIIGKPLSEWENADELI
7VQF_1_k12
2
-6.5
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s1065
P53355
[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][=Branch1...
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3EHA_1_k12
1
-9.3
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753
P53355
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2FMH_2_k12
0
-2.4
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573
D0VWR1
[CH1][=Branch2][Ring1][#C][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@][Ring1][#Branch1][Branch1][C][CH3][CH3][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@...
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
AdTqNqRqDdQcEvSrSqGvFdAhWpWvApGrNvAvRsLlIfNqLqSlGqKlLvLvGlAvHvVlAlHvAvGlLvIvVlFqWcAlGlAvMvTlLvFvElLvAvHqFdIdPqEpKdPfMlYqElQrGlLdIdLnIvPlHlIvAvTqLlGvWpGqVaGwPfGlGrErVgVdDhTcFvPsFsFnVvVsGnVvVvHsLnIvSvSsAvVvLsGnFvGsGsVcYcHrAnIpRpGdPrErTaLcEvEvYvSdSpFlFsGgYdDdWlKqDpKqNlKsMvTlTlIvLvGlFvHvLlIlVvLvGlIvGvAlLvLvLsVlAcKsAqMaFpFv...
ATNRDQESSGFAWWAGNARLINLSGKLLGAHVAHAGLIVFWAGAMTLFELAHFIPEKPMYEQGLILIPHIATLGWGVGPGGEVVDTFPFFVVGVVHLISSAVLGFGGVYHAIRGPETLEEYSSFFGYDWKDKNKMTTILGFHLIVLGIGALLLVAKAMFFGGLYDTWAPGGGDVRVITNPTLDPRVIFGYLLKSPFGGEGWIVSVNNLEDVVGGHIWIGLICIAGGIWHILTTPFGWARRAFIWSGEAYLSYSLGALSMMGFIATCFVWFNNTVYPSEFYGPTGPEASQAQAMTFLIRDQKLGANVGSAQGPTGLGKYLM...
5B66_5_k12
1
-10.7
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31275
P26369
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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GPLGSARRLYVGNIPFGITEEAMMDFFNAQMRLGGLTQAPGNPVLAVQINQDKNFAFLEFRSVDETTQAMAFDGIIFQGQSLKIRRPHDYQPLPGAHKLFIGGLPNYLNDDQVKELLTSFGPLKAFNLVKDSATGLSKGYAFCEYVDINVTDQAIAGLNGMQLGDKKLLVQRAS
4TU9_1_k12
0
-2.5
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57449
P0A6L3
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCC[C@@H](N)C(=O)O
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MFTGSIVAIVTPMDEKGNVCRASLKKLIDYHVASGTSAIVSVGTTGESATLNHDEHADVVMMTLDLADGRIPVIAGTGANATAEAISLTQRFNDSGIVGCLTVTPYYNRPSQEGLYQHFKAIAEHTDLPQILYNVPSRTGCDLLPETVGRLAKVKNIIGIKEATGNLTRVNQIKELVSDDFVLLSGDDASALDFMQLGGHGVISVTANVAARDMAQMCKLAAEGHFAEARVINQRLMPLHNKLFVEPNPIPVKWACKELGLVATDTLRLPMTPITDSGRETVRAALKHAGLLMFTGSIVAIVTPMDEKGNVCRASLKKLI...
2ATS_1_k12
0
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P30405
[CH2][Branch1][Ring1][CH1][=OH0][OH0][H]
O=CCO
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5CBT_1_k12
0
-1.8
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32838
P22985
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][H]
NC(N)=[NH2+]
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4F8O_3_k12
0
-2.8
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444205
P03437
[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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3V5A_1_k12
0
-4.6
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753
Q92835
[CH2][Branch1][=Branch2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
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ARTVVLITGCSSGIGLHLAVRLASDPSQSFKVYATLRDLKTQGRLWEAARALACPPGSLETLQLDVRDSKSVAAARERVTEGRVDVLVCNAGLGLLGPLEALGEDAVASVLDVNVVGTVRMLQAFLPDMKRRGSGRVLVTGSVGGLMGLPFNDVYCASKFALEGLCESLAVLLLPFGVHLSLIECGPVHTGSPEEVLDRTDIHTFHRFYQYLAHSKQVFREAAQNPEEVAEVFLTALRAPKPTLRYFTTERFLPLLRMRLDDPSGSNYVTAMHREVFG
1JTV_2_k12
0
-3.1
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753
P14489
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EDVLIPKRFRPAKDPLDSPQAAAQFLKDNKYRILRPRAIPTMVELETDAALPRLRQMVEDGKLKDTVSVPEGTTAFYPKYYPFHKPDHDEVGTFGAPDITLLKQLTFFLLENDFPTGPETLRQVREAIATLQYGSGSYSGQLNRLLAMKGVATGRNPNKTPKTVGYTNEQLAKLLEQTLPINTPKHEDPDLRWAPSWLINYTGDLSTDKSYLPHVTIKSSAGLPYIGKTKGDTTAEALVLADSFIRDLGRAATSADPEAGVKKTITDFWYLSCGLLFPKGERYTQVDWDKKTRNIWSAPYPTHLLLSMVSTPVMNESKLN...
3ZED_1_k12
0
-4
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679
Q27082
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SLRRGIYHIENAGVPSAIDLKDGSSSDGTPIVGWQFTPDTINWHQLWLAEPIPNVADTFTLCNLFSGTYMDLYNGSSEAGTAVNGWQGTAFTTNPHQLWTIKKSSDGTSYKIQNYGSKTFVDLVNGDSSDGAKIAGWTGTWDEGNPHQKWYFNRMSVSSAEAQAAIARNPHIHGTYRGYILDGEYLVLPNATFTQIWKDSGLPGSKWREQIYDCDDFAIAMKAAVGKWGADSWKANGFAIFCGVMLGVNKAGDAAHAYNFTLTKDHADIVFFEPQNGGYLNDIGYDSYMAFY
5D62_1_k12
0
-2.3
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753
P00760
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OCC(O)CO
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5T3H_2_k12
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753
O14757
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4FTO_3_k12
0
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10255
P36544
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4U1O_1_k12
1
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679
P94479
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6B59_1_k12
0
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4713218
Q01853
[NH0][Branch1][C][H][Branch1][C][H][CH2][SH0][H]
NCS
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3BFF_1_k12
0
-2.3
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1032
P0DTC2
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH2][CH3][OH0][H]
CCC(=O)O
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8PMS_4_k12
0
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757
Q9YHT1
[CH0][=Branch1][C][=OH0][Branch1][Ring2][CH2][OH0][H][OH0][H]
O=C(O)CO
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2FBW_1_k12
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753
P56817
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1M03_1_k12
0
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66575611
Q5XIM7
[CH0][Branch1][Ring1][OH0][H][=CH0][CH0][=Branch1][#Branch2][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2][CH2][C@@H1][Branch1][=N][CH2][C@@H1][OH0][C@@H1][Branch1][C][CH3][CH2][CH2][CH2][Ring1][#Branch1][OH0][CH0][Ring2][Ring1][Ring1][=OH0]
C[C@H]1CCC[C@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
EdVpDdPpRfLcYlFlEvNvRvSvKvFvIqQvDvQcKvDvKvGvIhNhPlYaPdHdKdFdEdRfTdIdSeIpPvEvFlIcEvKvYpKvDdLaGdNaGpEdHwLpEqDvTdIkLgNkIyTkGfRfIwMaRdVwSaAqSpGdQqKqLwRtFkFtDwLgVdGdDpGlEdKtIaQmVeLiAeNgYnSvFlHaNqHpEvKvGhNdFvAnEvCqYpDvKpIdRdRgGgDwImVkGmIfViGfFtPwGhKhShKnKvGgEgLtSyItFyPgKnEdTiIgLgLnSgAdCdLrHgMdLaPqMdKaYvGsLdTpEpIcRcYqRaQpRvYv...
EVDPRLYFENRSKFIQDQKDKGINPYPHKFERTISIPEFIEKYKDLGNGEHLEDTILNITGRIMRVSASGQKLRFFDLVGDGEKIQVLANYSFHNHEKGNFAECYDKIRRGDIVGIVGFPGKSKKGELSIFPKETILLSACLHMLPMKYGLTEIRYRQRYLDLLINESSRHTFVTRTKIINFLRNFLNERGFFEVETPMMNLIARPFITHHNDLDLDLYLRIATELPLKMLIVGGIDKVYEIGKVFRNEGIDNTHNPEFTSCEFYWAYADYNDLIKWSEDFFSQLVYHLFGTYKISYNKDGPENQPIEIDFTPPYPKVSI...
5ZH5_1_k12
1
-9.5
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90655273
Q8RQU9
[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
MdAdGaLwGaNfVwTpGdAwVdAdSdGqDqSkLiTkLtTwLtDdNpGpTdSpAqStDwIiLwEiLwDgVdLqSeEqEfLkLiRkViDkYtRfPhSsGpAdAdPkSfPdSfTdPlMlIfDdPpDpAfShWgDdArVqGrAwTdIwDaTpSpGdDaPfItVwViThTgPqRfMwRiIwEtIfAgRgTgPgAtRkMiTwIiKaKgAnDvGrThTtLaLkWiEaPdApSrGhGaVdFdEqDfGwVgRkFiQfRgGqSlTpDwNwIkYfGfIfRkSaFdNaApQpEdDdVgGdGdLgLtRcNaSfSdDfHdPkAaHdAcGdQdQh...
MAGLGNVTGAVASGDSLTLTLDNGTSASDILELDVLSEELLRVDYRPSGAAPSPSTPMIDPDASWDAVGATIDTSGDPIVVTTPRMRIEIARTPARMTIKKADGTTLLWEPASGGVFEDGVRFQRGSTDNIYGIRSFNAQEDVGGLLRNSSDHPAHAGQQGDAGGPFMWSTAGYGVLVDSDGGYPYTDTTGKLEFYYGGTPTEGRRYTKTNVEYYIMVGEPKEIMASYAQVTGTAPMLPKWSLGFMNFEWGIDQDELEAHVDGYRARNIPIDAFALDYDWMDYGEDNYGEFRWNTDNFPDAATTQLKEDMEAEGIRLIGI...
5X7P_4_k12
0
-4.9
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3846558
Q8YC99
[CH3][NH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][CH0][Ring1][O][=OH0]
CN1Cc2ccccc2NC1=O
YdDpIlQpAvWlKlKvQlCvEvEvLvLlNvLvIlFvQvCdEpDlSqEpPcFaRaQdPwVhDdLcLvEvYvPvDcYlRcDvIfIqDvTdPtMaDgFsAvTvVlRvEvTcLsEvAvGvNnYdEpSaPvMvEvLsCvKvDrVlRvLsIsFlSvNsSlKvArYpTdPpSdKcRpSdRpInYnSvMsSsLvRvLsSvAvFvFvEvEvHrIcSvSvVsLrSvDvYnKvSvAvLvRvFvHvKvRd
YDIQAWKKQCEELLNLIFQCEDSEPFRQPVDLLEYPDYRDIIDTPMDFATVRETLEAGNYESPMELCKDVRLIFSNSKAYTPSKRSRIYSMSLRLSAFFEEHISSVLSDYKSALRFHKR
5S8N_1_k12
1
-7.3
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
P52333
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
IdVaGqGfKfVfCqPpKqGlEnCqPqWqQkVkLfLkLdVaNvGnAhQtLqCeGiGwTgLaIaNfTqIfWkViVkSfAwAqHqCsFcDlKpIdKdNdWlRfNrLiIkAiVkLtGsEdHfDfLqSvEdHdDdGpDrEiQdSiRfRtVfAqQaVwIeIaPaSpTpYdVdPhGpTdTfNfHrDtImAiLmLtRtLtHpQdPtVdVdLdTdDsHrVhVdPgLaChLaPdEaRlTvFcScEvRvTpLqAlFpVqRfFkSwLkVaSkGfWqGqQaLhLaDqRvGhAdTtAhLrEgLiMtVmLdNiVkPtRwLdMdTqQvDvCqLvQv...
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
5PAU_2_k12
0
-3.6
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753
P0DTC1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdGfFaRdKfMdAaFaPdScGpKlVqEqGlCqMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCaTdSpEvDqMqLaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNrFiLfViQgAdGdNpVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFwVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPpNlFrTwItKqGdSdFdLdNrGrSrAfGqStVwGtFwNdIdDdYdDrCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSAGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7TA7_1_k12
0
-3.2
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679
Q8I295
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
4N5P_1_k12
0
-1.8
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444205
P29808
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3OLD_1_k12
0
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630263
P31947
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Oc1c(F)c(F)c(-c2c(F)c(F)c(O)c(F)c2F)c(F)c1F
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4IGS_2_k12
1
-8.7
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445395
P0DX42
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4QLX_2_k12
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s177
P39040
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1TYP_3_k12
1
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s1
O14757
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8IRE_10_k12
2
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12391
P0C0Y9
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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7Z8D_3_k12
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s412
Q9Y697
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8CLE_2_k12
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446996
P30379
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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3ZWE_1_k12
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753
P25774
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdKdLfLlYaTqSeAaNeFeLeGeIePaTaNdRqGlQdPdKdIpGfTfYnQcGwPsEvLlIlRvKvSdNcFlFvQvLvVlAvEvDlGrIhQhLyTdDyCpGyDyIqIdPqVqEdLdNdEcAvEvDfPdQdRdFlGlMaKtWcSvRlSsFlSlLvTrTlLcRsIlAlEvRvVlElEvLvMqKqQvSqNpKvSgThPeLyVeIyVeGtGdDaHqSsMnAvTlGnTnIvLnGnHvAcEvAnKfPlDlLaCaVeLeWaIqDdAqHeGdDlIcNdTaPsLnNrSdApSnGnNrMsHsGsMrPnLlSvFlLqVeKpEvLnQvDvQr...
PKLLYTSANFLGIPTNRGQPKIGTYQGPELIRKSNFFQLVAEDGIQLTDCGDIIPVELNEAEDPQRFGMKWSRSFSLTTLRIAERVEELMKQSNKSTPLVIVGGDHSMATGTILGHAEAKPDLCVLWIDAHGDINTPLNSASGNMHGMPLSFLVKELQDQIPWLDDFEGIKPCLNASNIAYIGLRDLDAHETHDIRKHGIAYFTMLDVDRMGIEAVIKEALLAVNPRLEKAIHLSFDIDALDPLVAPSTGTAVPGGLTLREGLRICEEVSATGKLSVVELAELNPLLGSQEDVLKTQSSAVHILRACLGHCRSGHLPFKV...
4Q3V_1_k12
0
-3.2
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s17
P43951
[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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VTARLRPELAGLPVYVPGKTVPGAIKLASNETVFGPLPSVRAAIDRATDTVNRYPDNGCVQLKAALARHLGPDFAPEHVAVGCGSVSLCQQLVQVTASVGDEVVFGWRSFELYPPQVRVAGAIPIQVPLTDHTFDLYAMLATVTDRTRLIFVCNPNNPTSTVVGPDALARFVEAVPAHILIAIDEAYVEYIRDGMRPDSLGLVRAHNNVVVLRTFSKAYGLAGLRIGYAIGHPDVITALDKVYVPFTVSSIGQAAAIASLDAADELLARTDTVVAERARVSAELRAAGFTLPPSQANFVWLPLGSRTQDFVEQAADARIV...
4R5Z_2_k12
2
-5
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753
P20586
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFPGADSVRACLNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSTRPERLSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGRSIYLADNPAAAAAGIIESIKDL
3W07_2_k12
0
-2.9
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s52
P29965
[CH2][Branch1][N][N@@+1][Branch1][C][H][CH2][CH2][OH0][CH2][CH2][Ring1][#Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CC[NH+]1CCOCC1
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4Y9Y_1_k12
2
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90975370
P00742
[CH2][Branch1][O][CH2][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCOP(O)O
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7ZM4_1_k12
0
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10635
Q9L0T8
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C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
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1T74_2_k12
1
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79025
P17931
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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3AYE_2_k12
0
-4
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1567
Q8ZKF6
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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3LVY_1_k12
0
-2.1
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45259046
Q9Y259
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3LQ3_1_k12
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Q1R9C4
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753
P03952
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7QOX_1_k12
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s503
P00396
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HQTHAYHMVNPSPWPLTGALSALLMTSGLTMWFHFNSMTLLMIGLTTNMLTMYQWWRDVIRESTFQGHHTPAVQKGLRYGMILFIISEVLFFTGFFWAFYHSSLAPTPELGGCWPPTGIHPLNPLEVPLLNTSVLLASGVSITWAHHSLMEGDRKHMLQALFITITLGVYFTLLQASEYYEAPFTISDGVYGSTFFVATGFHGLHVIIGSTFLIVCFFRQLKFHFTSNHHFGFEAAAWYWHFVDVVWLFLYVSIYWWGSASGGGVPTDEEQATGLEREVMLAARKGQDPYNILAPKATSGTKEDPNLVPSITNKRIVGCI...
5B3S_7_k12
2
-6.2
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753
O75469
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdNdIdIdAlGlMfDdLlNvRlLvDvRvIlAvEvHcLcDcRvApYdLpHvPlGaKlLfAqGwTkMwTkLwVkAdRfRpGlEgVtVsYdCtQdAtQdGhLaRlDeVvEvRvQrLhPgVaEdRlDqTfLkFfRqIqYfSqMlTlKlPvIlTlSlIlAlLlMlQlLvYvEvQvGvRlFdLdLqDaEdPaVvHcKvYlIvPvTlWqKpNfLaRfVaYfKdTdGdSaHpPpQdMtLdTgThAhPaQpRdPgMaTgIlRqDlLlLlTfHqQlSrGlLaTeYdGlFvMlNpRdTdNsVqDsAvAvYcRvSvLlKvLlDvGdGdPaGl...
SNIIAGMDLNRLDRIAEHLDRAYLHPGKLAGTMTLVARRGEVVYCQAQGLRDVERQLPVERDTLFRIYSMTKPITSIALMQLYEQGRFLLDEPVHKYIPTWKNLRVYKTGSHPQMLTTAPQRPMTIRDLLTHQSGLTYGFMNRTNVDAAYRSLKLDGGPGHTLDRLIDELARLPLEFSPGTAWNYSVATDVCGYLVQLLSGMSLDDYFSKHIFQPLGMPDTFFTVPAEKLSRFAACYEYQPGDSFSLQDDPQGSAFAKAHGYLSGGGGLVSCVDDYYRFAQALANGGELDGARIIGRKTLEFMRMNHLPDNKGLPDVAIG...
7PU6_2_k12
0
-2.8
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5997
P29274
[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
DdGdAdPdPpIvMvGvSlSvVvYlIlTvVlElLlAvIlAlVvLlAlIqLvGlNlVvLlVlCvWvAlVcWvLpNdSvNvLnQpNdVlTlNcYvFlVvVnSqLlAsAvAlDlInLcVcGsVvLqAlIsPvFlAvIsTvIlSvTvGlFdCkAdAqClHlGvClLlFcIsAlClFvVnLqVlLsAlQlSlSnIlFlSsLlLlAvInAlIvDlRlYlIcAcIlApIpPvLvRcYsNpGvLpVdTdGpTvRvAsAvGvIsIsAvIvCsWsVvLvSsFcAcIlGsLsTvPlMsLvGpWqNwNqClGvQpPaKpEvGvKqAcHvSvQn...
DGAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIAIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFAAARRQLERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRSADLEDNWETLNDNLKVIEKADN...
5OM1_3_k12
1
-7.4
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753
P80176
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DRKAPVRPTPLDRVIPAPASVDPGGAPYRITRGTHIRVDDSREARRVGDYLADLLRPATGYRLPVTAHGHGGIRLRLAGGPYGDEGYRLDSGPAGVTITARKAAGLFHGVQTLRQLLPPAVEKDSAQPGPWLVAGGTIEDTPRYAWRSAMLDVSRHFFGVDEVKRYIDRVARYKYNKLHLHLSDDQGWRIAIDSWPRLATYGGSTEVGGGPGGYYTKAEYKEIVRYAASRHLEVVPEIDMPGHTNAALASYAELNCDGVAPPLYTGTKVGFSSLCVDKDVTYDFVDDVIGELAALTPGRYLHIGGDEAHSTPKADFVAFM...
1JAK_1_k12
0
-3.3
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174
P39214
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7W0W_4_k12
0
-2.3
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s470
Q4U3Q4
[C@@H1][Branch2][Ring1][O][NH0][Branch1][C][H][CH0][=CH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=C][Branch2][Ring1][S][CH2][CH0][=CH1][CH1][=CH0][Branch2][Ring1][Ring1][OH0][CH2][CH2][NH0][Branch1][C][CH3][C@@H1][NH0][Branch1][C][H][CH1][=CH1...
CN(CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)[C@H]1C=CC=CN1
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MQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRISQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY
6T1S_1_k12
1
-11.8
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49795069
P11609
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Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)Oc3ccccc3)O2)c(=O)[nH]c1=O
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NPIRVGVIGCADIAWRRALPALEAEPLTEVTAIASRRWDRAKRFTERFGGEPVEGYPALLERDDVDAVYVPLPAVLHAEWIDRALRAGKHVLAEEPLTTDRPQAERLFAVARERGLLLMENFMFLHHPQHRQVADMLDEGVIGEIRSFAASFTIPPVGGGALLDIGVYPIRAAGLFLGADLEFVGAVLRHERDRDVVVGGNALLTTRQGVTAQLTFGMEHAYTNNYEFRGSTGRLWMNRVFTPPATYQPVVHIERQDHAEQFVLPAHDQFAKSIRAFAQAVLSGEHPREWSEDSLRQASLVDAVRTGARDIYFP
3RCB_1_k12
1
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176
B7LSC6
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2WAN_2_k12
0
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s40
Q27743
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2ZB2_3_k12
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O34925
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3HJM_2_k12
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P42556
[CH3][CH0][=Branch1][C][=OH0][CH3]
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1AK9_1_k12
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6503
W8JMV4
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NC(CO)(CO)CO
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8INO_2_k12
0
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174
Q0P564
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4M0N_1_k12
0
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s612
Q4D3W2
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CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)O
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7F2R_1_k12
2
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5288811
P42061
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2BYR_1_k12
1
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284
P54538
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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3KMI_1_k12
0
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174
P42568
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8C0F_5_k12
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753
A8Z0K3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4JX5_2_k12
0
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753
P84751
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPLGSMDPDTFSDNFNNRPIASRRNTVYLCYEVKTKGPSRDAKIFRGQAASEDKYHPEMRFLSLVSKWRDQEYEVTWYISWSPCTKCARDMATFLQENTHVTLTIFVARLYAAADPDYQEALRSLAQAGATIKIMNYDEFQHCWSKFVYSQGAPFQPWDGLDEHSQALSGRLGEILRHSMDAATFTFNFNNEPWVRGRHETYLCYEVERMHNDTWVKLAQRRGFLANQAKHLEGRHAALCFLDVIPFWKLDLDQDYRVTCFTSWSPCFSCAQEMAKFISKNKHVSLCIKTARIYDDKGRAAEGLRTLAEAGAKISIMTYS...
6WMA_1_k12
0
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445395
Q44467
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2E77_1_k12
1
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s744
Q7LBC6
[CH2][Branch1][Ring2][CH2][CH1][=OH0][CH2][Se][CH3]
C[Se]CCCC=O
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1W73_1_k12
0
-3.6
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s29
P00489
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O=C1C=CC(=O)C([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1
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2FF5_1_k12
1
-9
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753
Q5U925
[CH2][Branch1][=Branch2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
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AQSVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSLGSTNLYGSGLVNAEAATR
1GCI_1_k12
0
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753
Q3YW47
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3HLZ_2_k12
0
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s48
P71615
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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5O70_2_k12
2
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s650
Q8DIQ1
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2AXT_9_k12
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