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
s1
A2T929
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MENIQININHLWVIMAACMVFLMQLGFTSYETGFSQSKNAISIALRNLVDTLISSLVFFSVGFGFMFGKSYMGLIGIDLFFANDLALHPNTLSYSFFFFQMVFASTAATILTGAIAERSGFIPNIAGTAFIVAIIYPIFGHWAWGNLFSPDQTGWLKELGFIDFAGATVVHSIGGWFAMAAAIMVGPRIDKYNPDGSSNRIGLHNVPLATLGTFFLWFGWFGFNGGSLLRVSVNIGLVILNTNMAAASAGVSALIFIYATRKRIEAGSLFTAILAGLVAITASSNMVTPVSAVAIGLITGILAIIAEGFIEKTLKIDDPV...
6EU6_1_k12
2
-5.3
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753
O52792
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SNVPHKSSLPEGIRPGTVLAIAGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIFNVPHKSSLPEGIRPGTVLAIAGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
7N8G_2_k12
0
-3.7
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s1117
P11041
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ADVAGTSNRDFRGREQRLYNSEQYNYNNSLNGEVSLWVYAYYSDGSVLVRNCNSQYKVGISECFKSLKEVRVGQNNDPYDEQEVNNGVYYPNGGEPTKFHSNAKPRAIQIIFSPSVNVHTIKMAKGNSVSIPKDYLQRSHPWEATGVKYRKIHVDGEIVGYSHYFELPHEYNSISLSVSGVHKNPSSYNVAAPHNIMDVFQSCDLALKFSNRYWCELELINHYISAYAYPYLDINNHKYGVPLNGRQ
4X35_2_k12
0
-4.9
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679
P22887
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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VGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEP
6ZF3_1_k12
0
-2
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s641
D0VWR1
[C@@H1][Branch2][Ring1][Ring2][NH0][Branch1][S][CH0][=Branch1][C][=OH0][OH0][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][OH0][CH3][H][Branch1][#Branch1][CH2][C@@H1][Branch1][C][CH3][CH3][CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][C@@H1][Branch1][#C][CH2][C@H1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH...
COC(C)(C)COC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
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GFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
8E69_1_k12
1
-7.3
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448009
P31356
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Branch1][CH2][CH2][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
NC(CCO)(CCO)CCO
PdAfKdTwAdPaAaGfGqEaVeKeReIaKeLkYeAwEdRdLdGpGpGlQaMiGaYiGeLrEdKvGpKgAgTaIqPqGgPdLeIaEeLgNeEaGnDyTkLyHkIyEkFyEfNyTqMdDqVaPkVkSfLkHaVkHpGqLfDdYfEdIlSlSnDrGtTfKvQvSsRvSnDiVaEhPhGrGgTiRdTiYgTmWtRhTwHhVpPwGqRaRdApDvGgTdWiRrAhGtSrAfGaYkWiHkYmHfDiHcVdVpGpThEnHrGcTqGsGrIlRlNsGrLyYmGhPiVyIgVyRhRyKtGgDhVgLdPfDpReTeHdTeIwVeFcNeDp...
PAKTAPAGGEVKRIKLYAERLGGGQMGYGLEKGKATIPGPLIELNEGDTLHIEFENTMDVPVSLHVHGLDYEISSDGTKQSRSDVEPGGTRTYTWRTHVPGRRADGTWRAGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDRTHTIVFNDMTINNRPAHTGPDFEATVGDRVEFVMITHGEYYHTFHLHGHRWADNRTGMLTGPDDPSQVIDNKICGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGY
3TBC_2_k12
0
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174
Q6BIS1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4UP3_2_k12
0
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s206
134391
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MITAQAVLYTQHGEPKDVLFTQSFEIDDDNLAPNEVIVKTLGSPVNPSDINQIQGVYPSKPAKTTGFGTTEPAAPCGNEGLFEVIKVGSNVSSLEAGDWVIPSHVNFGTWRTHALGNDDDFIKLPNPAQSKANGKPNGLTINQGATISVNPLTAYLMLTHYVKLTPGKDWFIQNGGTSAVGKYASQIGKLLNFNSISVIRDRPNLDEVVASLKELGATQVITEDQNNSREFGPTIKEWIKQSGGEAKLALNCVGGKSSTGIARKLNNNGLMLTYGGMSFQPVTIPTSLYIFKNFTSAGFWVTELLKNNKELKTSTLNQII...
1GUF_2_k12
1
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s627
P29476
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@H1][Branch1][=C][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][#Branch2][OH0][C@@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H]...
CCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
VdMdFdMfKdKpScSlIvIvVqFlFvLvTqYlGvLlFlYcVpSlScVpLvFlPpIaDpRvTvWvYvDvAvLfEdKfPdSpWpTdPdPdGpMvTvIvGvMvIlWvAnVvLlFsGnLlIlAsLvSlVvAsIvIlYcNrNqYpGnFcKpPpKvTvFlWvFvLlFvLvLvNlYsIcFlNsQsAcFlSsYcFcQcFgSvQvKvNpLlFvLvAsTlVvDsClLvLsVnAlIvTsTlLvLvLnIlMvFvScScNvLvSdKvVsSsAnWvLsLsIpPsYvFnLvWvSsAvFvAvTsYvLrSsWvTrIsYnSvIvNd
VMFMKKSSIIVFFLTYGLFYVSSVLFPIDRTWYDALEKPSWTPPGMTIGMIWAVLFGLIALSVAIIYNNYGFKPKTFWFLFLLNYIFNQAFSYFQFSQKNLFLATVDCLLVAITTLLLIMFSSNLSKVSAWLLIPYFLWSAFATYLSWTIYSIN
4RYN_3_k12
2
-5.9
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s135
Q2QPW1
[C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O][H][NH0][Branch1][C][H][CH2][Ring1][S][C@H1][Branch1][Ring1][OH0]...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
MdAaRaIdPaPaLaVeVeCeGePaSpGqVqGcKvGvTvLlIvKvKvVvLcSvEfFaPvSlRaFeRdFeSfIaSkCeTkTqRdNdKdRdEvKpEdTdNqGpVpDnYhYpFhVdDhKpDvDvFvEvRvKcLvKvEvGpQqFfLlEdFwDdKqYaAlNnNmFiYiGtTtLgKpSvEsYvDvLvAcVvGvEsGsKhIhCyLyFyEyMdNyIlNvGrVlKlQsLvKpEvSgKpHvIgQdDhGhIaYyIeFyVeKaPePpSdIvDvIvLsLlGvRsLlKvNvRpNpTpEdKdPpEsEsIsNvKrRsMvQvEsLnTvRvErMvDvEc...
MARIPPLVVCGPSGVGKGTLIKKVLSEFPSRFRFSISCTTRNKREKETNGVDYYFVDKDDFERKLKEGQFLEFDKYANNFYGTLKSEYDLAVGEGKICLFEMNINGVKQLKESKHIQDGIYIFVKPPSIDILLGRLKNRNTEKPEEINKRMQELTREMDEADKVGFNYFIVNDDLARTYAELREYLLGSYPQLRGG
2QOR_1_k12
1
-10.9
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86290179
101341
[C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][Branch2][Ring1][Ring2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC
MdRaLaAeYeVeKeNdHdEpIqYqGqEdKaLaLpGhLhTgLvRvEvRqIvEcKvTqLvQvRlAqGvFyDdVyRdFyFdDnEfLdSdLdEdEqAdEfDkYyLkIyIfLyEfPaVkLrIaLlEdRnDhLdLdLdEdGdRwKeIqLeVdSeDpGhFhTgVgGtYtFiFdGgGrDcFlRvTvVqFdDpGrNdLvQvSvSsIvEvKvYvLvSvLvNdNdLyEySyYfEyIgWpAmIdKgLdSdNpDpNcLvKvTvAvEnKvLsLnLcSvSsLvIvSvRvArAvFvAlRrIvTlLqPvLvAlRvAvLcLvRvIvGpLdTaPlDlAn...
MRLAYVKNHEIYGEKLLGLTLRERIEKTLQRAGFDVRFFDELSLEEAEDYLIILEPVLILERDLLLEGRKILVSDGFTVGYFFGGDFRTVFDGNLQSSIEKYLSLNNLESYEIWAIKLSNDNLKTAEKLLLSSLISRAAFARITLPLARALLRIGLTPDAVTIIGTTASVAGALVLFPMGKLFPGACVVWFFVLFDMLDGAMARLRSGGTRFGAVLDAACDRISDGAVFSGLLWWIAFGMRDRLLVVATLTCLVTSQVISYIKARAEASGLRGDGGIIERPERLIIVLVGAGVSDFPFIAWPPALPVAMWVLAVASVITL...
6WM5_5_k12
2
-6.2
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s700
P08709
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3FBV_1_k12
1
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s533
P07814
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O=C(C[C@H]1NCCC[C@@H]1O)CN1CNc2cc(Br)c(Cl)cc2C1=O
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7X09_2_k12
1
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753
813976
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3TY9_4_k12
0
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1567
P07711
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKVIGTVLVGPTPTNVIGRNLLTQIGCTLNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKVIGTVLVGPTPTNVIGRNLLTQIGCTLNF
1LZQ_2_k12
0
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60070166
P51449
[OH0][=S@][=Branch1][C][=OH0][Branch1][=N][NH0][Branch1][C][H][CH1][SH0][CH1][=CH1][NH0][Ring1][Branch1][H][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=Branch2]
Nc1ccc(S(=O)(=O)NC2NC=CS2)cc1
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5G44_3_k12
2
-6.9
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679
Q9U419
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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4UFV_3_k12
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P00761
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7NC6_3_k12
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s508
C1FW05
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5OP4_1_k12
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s1051
P31947
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3VQ6_1_k12
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8200
P42212
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
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753
Q65900
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DHVDLPYNLTATKIDSDVFVVTDRDFYSSNVLVAKMLDGTVVIVSSPFENLGTQTLMDWVAKTMKPKKVVAINTHFHLDGTGGNEIYKKMGAETWSSDLTKQLRLEENKKDRIKAAEFYKNEDLKRRILSSHPVPADNVFDLKQGKVFSFSNELVEVSFPGPAHSPDNVVVYFPKKKLLFGGCMIKPKELGYLGDANVKAWPDSARRLKKFDAKIVIPGHGEWGGPEMVNKTIKVAEKAVGEMR
5NDE_1_k12
0
-2.7
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753
O26232
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MDEFEMIKRNTSEIISEEELREVLKKDEKSAHIGFEPSGKIHLGHYLQIKKMIDLQNAGFDIIILLADLCAYLNQKGELDEIRKIGDYNKKVFEAMGLKAKYVYGSEFQLDKDYTLNVYRLALKTTLKRARRSMELIAREDENPKVAEVIYPIMQVNSAHYRGVDVAVGGMEQRKIHMLARELLPKKVVCIHNPVLTGLDGEGKMSSSKGNFIAVDDSPEEIRAKIKKAYCPAGVVEGNPIMEIAKYFLEYPLTIKRPEKFGGDLTVNSYEELESLFKNKELHPMDLKNAVAEELIKILEPIRKRLLE
4NDA_1_k12
0
-3.9
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s11
P55245
[CH0][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][H][=CH0][Branch1][N][NH0][Branch1][C][CH3][CH2][CH2][NH0][Branch1][C][CH3][CH3][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch2][Ring2][Ring1][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH2][CH1][=CH0][Branch1][P][CH0][=CH1][NH0][Branch1][C...
CCC(=O)Nc1cc(NC2NCC=C(c3cn(C)c4ccccc34)N2)c(OC)cc1N(C)CCN(C)C
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QALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHL
6JX0_1_k12
1
-8.1
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6993101
P03089
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8OGY_1_k12
2
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s558
Q58597
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8F8M_1_k12
1
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s112
P50128
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7AHV_1_k12
2
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24764424
P00915
[CH2][NH0][Branch1][C][H][CH2][C@H1][Branch2][Ring1][N][NH0][Branch1][S][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][C@H1][Ring2][Ring1][#Branch1][NH0][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][...
O=S(=O)(c1ccccc1)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1
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PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
2PQZ_1_k12
1
-11.4
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s1020
P47811
[CH1][Branch2][Ring2][Ring1][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch2][Ring1][Ring2][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][CH2][NH0][Branch1][C][CH3][CH3][=CH1][CH1][=CH1][Ring1][P][NH0][Branch1][C][H][CH1][Branch1][O][OH0][CH2][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH0]...
CN(C)CCCNS(=O)(=O)c1cccc(NC2NC3=C(NCN3)C(OCC3CCCCC3)N2)c1
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KALRPDMGYNTLANFRIEKKIGRGQFSEVYRAACLLDGVPVALKKVQIFDLMDAKARADCIKEIDLHKQLNHPNVIKFYASFIEDNELNIVLELADAGDLSRMIKHFKKQKRLIPERTVWKYFVQLCSALEHMHSRRVMHRDIKPANVFITATGVVKLGDFGLGVGTPYYMSPERIHENGYNFKSDIWSLGCLLYEMAALQSPFYGDKMNLYSLCKKIEQCDYPPLPSDHYSEELRQLVNMCINPDPEKRPDVTYVYDVAKRMHACTA
6S73_1_k12
1
-8.7
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5288834
P17293
[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
MdLlKaKfKlQaLeTaVeLaDqLdHaPqGlApGcKcTqRqRpVvLvPlEvIvVlRvEvAcIvKvKvRvLfRqTeVeIeLaAaPaTdRlVvVvAlAqEvMsEcEvAsLnRpGpLpPqVeRaYeMpTdTpAsVdNpVdTdHhSpGvTpErIsVyDyLyMyChHlAqTvFvTlSlRcLlLlQdPpIhRdVdPdNlYtNqLeNyIeMyDaElAlHvFdTlDfPlSsSsIlAlAsRqGlYqIvSnTvRcVsEnMvGrEnAhAyAyIyFyMyThAnTfPpPfGpTdRqDaAlFaPdDdSeNlSaPaIeMaDeTaEeVdEaVdPdEl...
MLKKKQLTVLDLHPGAGKTRRVLPEIVREAIKKRLRTVILAPTRVVAAEMEEALRGLPVRYMTTAVNVTHSGTEIVDLMCHATFTSRLLQPIRVPNYNLNIMDEAHFTDPSSIAARGYISTRVEMGEAAAIFMTATPPGTRDAFPDSNSPIMDTEVEVPERAWSSGFDWVTDHSGKTVWFVPSVRNGNEIAACLTKAGKRVIQLSRKTFETEFQKTKNQEWDFVITTDISEMGANFKADRVIDSRRCLKPVILDGERVILAGPMPVTHASAAQRRGRIGRNPNKPGDEYMYGGGCAETDEGHAHWLEARMLLDNIYLQDG...
5RHU_3_k12
0
-3.7
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24250
P37472
[CH2][Branch1][=Branch2][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCCCCCN
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KKKVIIIGAGIAGLKAASTLHQNGIQDCLVLEARDRVGGRLQTVTGYQGRKYDIGASWHHDTLTNPLFLEEAQLSLNDGRTRFVFDDDNFIYIDEERGRVDHDKELLLEIVDNEMSKFAELEFHQHLGVSDCSFFQLVMKYLLQRRQFLTNDQIRYLPQLCRYLELWHGLDWKLLSAKDTYFGHQGRNAFALNYDSVVQRIAQSFPQNWLKLSCEVKSITREPSKNVTVNCEDGTVYNADYVIITVPQSVLNLSVQPEKNLRGRIEFQPPLKPVIQDAFDKIHFGALGKVIFEFEECCWSNESSKIVTLANSTNEFVEIV...
3BI5_2_k12
2
-5.4
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158842574
Q94JQ3
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][Se][H]
NC(=[NH2+])[SeH]
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FLDYGLSEADPDVHAIINKEKDRQFRSLELIASENFTSKAVMEAVGSCLTNKYSEGLPGKRYYGGNEHIDELEILCQQRALAAFHLDGDKWGVNVQPLSGSPANFAVYTAILKPHDRIMGLDLPHGGHLSHGFRVSGTSIYFESMPYRLDESTGVIDYDMLEKTAALFRPKLIIAGASAYPRDIDYARFRKIADSVGAFLMMDMAHVSGLIAASVLADPFEFVDIVTTTTHKSLRGPRGGMIFFKKDAVHGVDLESAINNAVFPGLQGGPHNHTIGGLAVCLKYAQSPDFKNYQNQVVANCRALANRLVEHEYKLVSGGS...
6CCZ_1_k12
0
-2.3
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s923
Q2HJF7
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6BAB_2_k12
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174
Q9Y566
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7A9B_1_k12
0
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58355693
P60016
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COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)ccc1-c1ccccc1
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5TMK_3_k12
1
-9.9
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356
P07949
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCC
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3LEO_1_k12
0
-3.9
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444205
P12319
[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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KSWVEETCESIDTPECPAEFESPPTLLFSLDGFRAEYLHTWGGLLPVISKLKNCGTYTKNMRPMYPTKAFPNHYSIVTGLYPESHGIIDNKMYDPKMNASFSLKSKEKFNPLWYKGQPIWVTANHQEVKSGTYFWPGSDVEIDGILPDIYKVYNGSVPFEERILAVLEWLQLPSHERPHFYTLYLEEPDSSGHSHGPVSSEVIKALQKVDRLVGMLMDGLKDLGLDKCLNLILISDHGMEQGSCKKYVYLNKYLGDVNNVKVVYGPAARLRPTDVPETYYSFNYEALAKNLSCREPNQHFRPYLKPFLPKRLHFAKSDRI...
6AEK_1_k12
0
-4.8
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753
Q2UNX8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SDVFHLGLTKNDLQGAQLAIVPGDPERVEKIAALMDKPVKLASHREFTSWRAELDGKAVIVCSTGIGGPSTSIAVEELAQLGIRTFLRIGTTGAIQPHINVGDVLVTTASVRLDGASLHFAPMEFPAVADFACTTALVEAAKSIGATTHVGVTASSDTFYPGQERYDTYSGRVVRRFKGSMEEWQAMGVMNYEMESATLLTMCASQGLRAGMVAGVIVNRTQQEIPNAETMKQTESHAVKIVVEAARRLLSDVFHLGLTKNDLQGAQLAIVPGDPERVEKIAALMDKPVKLASHREFTSWRAELDGKAVIVCSTGIGGPS...
3DPS_1_k12
0
-2.4
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s1030
P47811
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2PUU_1_k12
1
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767
P07711
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
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1TZ8_5_k12
0
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s610
P09772
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C=C(O)O[C@@H]1[C@@H](OC)O[C@H](CO)[C@H](O)[C@@H]1OC(=O)c1ccc(C)cc1
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3T2T_1_k12
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7OFI_1_k12
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s52
Q9YHT2
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OS(O)(O)CC[NH+]1CCOCC1
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5DAL_4_k12
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174
P02910
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6HQH_1_k12
0
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753
O29502
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6LL8_1_k12
0
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s152
P19235
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8AW7_1_k12
1
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176
P25152
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6HC6_1_k12
0
-2.8
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174
Q2TW47
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8U05_4_k12
0
-2.7
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753
P58350
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6F35_3_k12
0
-3.3
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753
P51449
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKT...
6POC_1_k12
0
-3.5
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444205
Q6DQW3
[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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HTLVWGVWVNGVDQGDGRNIYIRSPPNNNPVKNLTSPDMTCNVDNRVVPKSVPVNAGDTLTFEWYHNTRDDDIIASSHHGPIAVYIAPAASNGQGNVWVKLFEDAYNVTNSTWAVDRLITAHGQHSVVVPHVAPGDYLFRAEIIALHEADSLYSQNPIRGAQFYISCAQITINSSDDSTPLPAGVPFPGAYTDSTPGIQFNIYTTPATSYVAPPPSVWSGALGGSIAQVGDASLE
5ACI_2_k12
0
-4
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s652
P11348
[NH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][CH0][=CH0][Ring2][Ring1][C][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Ring1][Branch2][=OH0]
O=C1NCNc2c1c(-c1ccc(Cl)cc1)cn2-c1ccccc1
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4D4L_2_k12
1
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444205
Q4WM08
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4RZ8_1_k12
0
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134821710
P84888
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O=C1O[C@@](c2ccccc2)(c2ccccc2O)CC(O)=C1Sc1ccccc1Cl
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6BB0_2_k12
1
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Q9BPX1
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3RKZ_1_k12
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753
Q12830
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3S6E_2_k12
0
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679
P29894
[OH0][=S@@][Branch1][C][CH3][CH3]
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6X0C_3_k12
0
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P0CK31
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Q32S26
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3OYQ_1_k12
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2QT8_1_k12
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753
O80852
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6F01_3_k12
0
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174
P02945
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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TTHFTVTDQWGNVVSYTTTIEQLFGTGILVPGYGLFLNNELTDFDAIPGGANEVQPNKRPLSSMTPTIVFKDEKPVLTVGSPGGTTIIASVFQTILNYFEYGMSLQDAIEEPRIYTNSLTSYRYESGMPEDVRRKLNDFGHKFGSNPVDIGNVQSIFIDRENKTFMGVADSSRNGTAVGVNN
5Y8X_2_k12
0
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s443
O95831
[CH0][Branch1][Ring1][OH0][CH3][=CH0][NH0][Branch1][C][H][CH1][=CH1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][#Branch2][CH2][CH1][=CH1][Ring1][S]
COC1=C2NC=CC(N)=C2CC=C1
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APSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLRFKQWNGKERSIYFQPPSFYVSAQDLPHIENGGVAVLTGKKVVQLDVRDNMVKLNDGSQITYEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRSLEKISREVKSITIIGGGFLGSELACALGRKARALGTEVIQLFPEKGNMGKILPEYLSNWTMEKVRREGVKVMPNAIVQSVGVSSGKLLIKLKDGRKVETDHIVAAVGLEPNVELAKTGGLEIDSDFGGFRVNAELQARSNIWVAGDAACFYDIKL...
8D3O_3_k12
2
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s478
Q57664
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MRVLVTGGAGFIGSHIVEDLLARGLEVAVLDNLATGKRENVPKGVPFFRVDLRDKEGVERAFREFRPTHVSHQAAQASVKVSVEDPVLDFEVNLLGGLNLLEACRQYGVEKLVFASTGGAIYGEVPEGERAEETWPPRPKSPYAASKAAFEHYLSVYGQSYGLKWVSLRYGNVYGPRQDPHGEAGVVAIFAERVLKGLPVTLYARKTPGDEGCVRDYVYVGDVAEAHALALFSLEGIYNVGTGEGHTTREVLMAVAEAAGKAPEVQPAPPRPGDLERSVLSPLKLMAHGWRPKVGFQEGIRLTVDHFRGAV
2P5Y_1_k12
1
-12.9
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753
O15164
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4YBM_1_k12
0
-3.9
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s439
O60885
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2RAF_1_k12
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679
Q6P988
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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8BSP_3_k12
0
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753
P26882
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1IIP_1_k12
0
-3.3
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s109
P0AD64
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4D3V_3_k12
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172502
P43235
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2YVW_1_k12
1
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444205
P10538
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5KS9_1_k12
0
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s5
G8T6H8
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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NQIFESVDHYISDLLGYEDDALLAATNSLAEAGMPAISVSPNQGKFLQLLAQLCQAKNILELGTLAGYSTIWMARALPKNGRLITLEYDPKHAAVAQKNIDRAGLTSQVQIRTGKAIDILPQLVEEGAGPFDMIFIDADKPPYTEYFQWALRLSRPGTLIVADNVIRDGKVLDENSTEPAVQGARRFNAMLGANTAVDATILQMVGVKEYDGMALAIVK
7CVW_2_k12
1
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s685
P06010
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CN2
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SVTANIENVKKVAHHIQKLTSIVPEIGIICGSGLGGVKDKITIPYTKIPNFPQTSSGNLIFGTLSGRKVVVMQGRFHMYEGYSNDTVALPIRVMKLLGVKILMVSNAAGGLNRSLKLGDFVILKDHIYLPGLGLNNILVGPNQEAFGTRFPALSNAYDRDLRKLAVQVAEENGFGNLVHQGVYVMNGGPCYETPAECTMLLNMGCDVVGMSTIPEVVIARHCGIQVFAVSLVTNISVLDVESDLKPNHEEVLATGAQRAELMQSWFEKIIEKLPKDSVTANIENVKKVAHHIQKLTSIVPEIGIICGSGLGKLADGVKDK...
3IEX_3_k12
1
-9.7
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241
P02699
[CH1][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
c1ccccc1
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3DMX_1_k12
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753
P9WNY5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6DPC_2_k12
0
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444205
P49058
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1QQS_1_k12
0
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176
P29274
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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RERTVRLQYGSRVEAVYVLGTYLWTDVYSAAPAGAQTFSLKHSEHVWVEVVRDGEAEEVATNGKQRWLLSPSTTLRVTMSQASTEASSDKVTVNYYDEEGSIPIDQAGLFLTAIEISLDVDADRDGVVEKNNPKKASWTWGPEGQGAILLVNCDRETPWLPKEDCRDEKVYSKEDLKDMSQMILRTKGPDRLPAGYEIVLYISMSDSDKVGVFYVENPFFGQRYIHILGRRKLYHVVKYTGGSAELLFFVEGLCFPDEGFSGLVSIHVSLLEYMAQDIPLTPIFTDTVIFRIAPWIMTPNILPPVSVFVCCMKDNYLFLK...
4N28_2_k12
0
-2.4
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679
P0A741
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6EIU_2_k12
0
-1.9
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6503
P03472
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
4TPY_2_k12
0
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753
Q9H2K2
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4BUY_1_k12
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s602
P02919
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O=C(NO[C@H]1CCNC1)[C@@H]1CC[C@@H](NOS(O)(O)O)CN1CO
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5FGZ_2_k12
1
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[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5QGO_2_k12
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174
P16092
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4UWC_1_k12
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444655
Q6AXV9
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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1C5Z_2_k12
2
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174
P57729
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6S5H_1_k12
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441651
P39131
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1GKA_2_k12
1
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66038
O82413
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CSc1ccc(N)cc1
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4YRL_2_k12
2
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s714
Q5R6Y2
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CC1=CNC([C@@H]2C=CC(C)=CN2)C=C1
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5ARC_2_k12
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5288834
P0DOX7
[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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3AIN_2_k12
0
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8064
P14779
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCCCO
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5D5A_7_k12
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82313
Q6N8N2
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5UN1_1_k12
2
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753
Q6F6Y2
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OCC(O)CO
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8PP3_1_k12
0
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s52
Q8KN28
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GTAPDIRVPVLIVGGGPAGLTAALALSRYGVPHLLVNRHHGTAHTPRAHLLNQRTGEIFRDLGIADRVEAHATPGHLMANHVFMSTFAGPEVARIGAYGNGPDRIGEYRAASPSGLCNLPQHLLEPLLVEAVQEACVGQLRFGHEFVSLEQDEHGVTSRITDRRTGRDYTVRSDYLIGADGARSRVLAQLGIALDGATGIARAVTTWFEADLSRYSAHRPALLYMGAVPGSPPADGRVFVSLRPWTEWLHLTFPPPTADVDVEDHEAVRAGIRESIGDPTVDVTIKNVSAWEVNSAVAPRYASGRVFCVGDAVHQNPPTN...
6U0S_1_k12
1
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s297
Q99683
[NH0][Branch1][C][H][C@H1][Branch2][Ring1][Ring1][CH1][NH0][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][CH2][NH0][Branch1][C][H][NH0][Ring1][=Branch2][H][CH1][=CH1][CH1][=CH0][Ring1][P][NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C]...
CNC(=O)c1ccc(OC)c(C(=O)NC2=CC=C[C@@H](C3NNCN3C(C)C)N2)c1
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LLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERDSRYSQPLHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTSKRLAGINPCTETFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPPFYELGEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLVDEFLKVLLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERDSRY...
5VIO_1_k12
1
-9.8
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679
Q8CM25
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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RPLRLPDGPPCSQRSKFLLMDALKLSIEDPGIPLYDAIKCMRTFFGWKEPNVVKPHEKGINPNYLLSWKQVLAELQDIENEEKIPRTKNMKKTSQLKWALGEELRSLASWIQNEFNKACELTDSSWIELDEIGEDAAPIEHIASMRRNYFTAEVSHCRATEYIMKGVYINTALLNASCAAMDDFQLIPMISKCRTKEGRRKTNLYGFIIKGRSHLRNDTDVVNFVSMEFSLTDPRLEPHKWEKYCVLEVGDMLLRSAIGHVSRPMFLYVRTNGTSKIKMKWGMEMRRCLLQSLQQIESMIEAESSVKEKDMTKEFFENKS...
6CFP_2_k12
0
-2.6
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s74
Q5W9R9
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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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KIATTVGEARLSGINYRHPDSALVSYPVAAAAPLGRLPAGNYRIAIVGGGAGGIAALYELGRLAATLPAGSGIDVQIYEADPDSFLHDRAIKVRGLKAGRVSAALVHNGDPASGDTIYEVGAMRFPEIAGLTWHYASAAFGDAAPIKVFPNPGKVPTEFVFGNRVDRYVGSDPKDWEDPDSPTLKVLGVVAGGLVGNPQGENVAMYPIANVDPAKIAAILNAATPPADALERIQTKYWPEFIAQYDGLTLGAAVREIVTVAFEKGTLPPVDGVLDVDESISYYVELFGRFGFGTGGFKPLYNISLVEMMRLILWDYSNEY...
2YR5_2_k12
1
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